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 3bwg_1_A DATA FIRST_RESID 5 DATA SEQUENCE QQIATEIETY IEEHQLQQGD KLPVLETLXA QFEVSKSTIT KSLELLEQKG DATA SEQUENCE AIFQVRGSGI FVRKHKRKGY ISLLSNQGXX XXXXDFNVTS KVIELDVRKP DATA SEQUENCE TPEAAENLNI GXDEDIYYVK RVRYINGQTL CYEESYYTKS IVTYLNNEIV DATA SEQUENCE SHSIFHYIRE GLGLKIGFSD LFLHVGQLNE EEAEYLGLEA GLPKLYIESI DATA SEQUENCE FHLTNGQPFD YSKISYNYEQ SQFVVQANS 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.979 176.000 -0.034 0.000 1.003 5 Q CA 0.000 55.783 55.803 -0.033 0.000 1.022 5 Q CB 0.000 28.728 28.738 -0.017 0.000 1.108 6 Q N 1.111 120.894 119.800 -0.029 0.000 2.389 6 Q HA 0.127 4.484 4.340 0.029 0.000 0.204 6 Q C 1.637 177.608 176.000 -0.048 0.000 0.944 6 Q CA 0.973 56.763 55.803 -0.021 0.000 0.908 6 Q CB 0.042 28.780 28.738 -0.000 0.000 1.002 6 Q HN 0.372 nan 8.270 nan 0.000 0.493 7 I N 1.330 121.844 120.570 -0.094 0.000 2.252 7 I HA -0.208 3.979 4.170 0.029 0.000 0.245 7 I C 2.538 178.473 176.117 -0.303 0.000 1.102 7 I CA 0.895 62.063 61.300 -0.220 0.000 1.385 7 I CB -0.543 37.312 38.000 -0.242 0.000 1.064 7 I HN 0.397 nan 8.210 nan 0.000 0.414 8 A N 0.688 123.391 122.820 -0.194 0.000 1.948 8 A HA -0.248 4.089 4.320 0.029 0.000 0.220 8 A C 2.368 179.891 177.584 -0.102 0.000 1.177 8 A CA 2.672 54.618 52.037 -0.151 0.000 0.636 8 A CB -1.140 17.810 19.000 -0.084 0.000 0.815 8 A HN 0.416 nan 8.150 nan 0.000 0.449 9 T N -0.264 114.253 114.554 -0.063 0.000 2.737 9 T HA -0.125 4.243 4.350 0.029 0.000 0.265 9 T C 1.785 176.492 174.700 0.010 0.000 1.038 9 T CA 1.578 63.671 62.100 -0.012 0.000 1.144 9 T CB -0.265 68.608 68.868 0.008 0.000 0.866 9 T HN 0.671 nan 8.240 nan 0.000 0.434 10 E N 0.672 120.871 120.200 -0.002 0.000 2.058 10 E HA -0.091 4.276 4.350 0.029 0.000 0.194 10 E C 2.212 178.893 176.600 0.136 0.000 0.997 10 E CA 1.055 57.519 56.400 0.107 0.000 0.801 10 E CB -0.359 29.468 29.700 0.212 0.000 0.746 10 E HN 0.460 nan 8.360 nan 0.000 0.450 11 I N 1.123 121.605 120.570 -0.147 0.000 2.118 11 I HA -0.331 3.856 4.170 0.029 0.000 0.241 11 I C 2.583 178.759 176.117 0.100 0.000 1.070 11 I CA 1.428 62.675 61.300 -0.089 0.000 1.327 11 I CB -0.321 37.498 38.000 -0.300 0.000 1.034 11 I HN 0.144 nan 8.210 nan 0.000 0.405 12 E N 0.279 120.506 120.200 0.045 0.000 2.085 12 E HA -0.213 4.154 4.350 0.029 0.000 0.194 12 E C 2.102 178.771 176.600 0.114 0.000 0.994 12 E CA 1.992 58.437 56.400 0.075 0.000 0.801 12 E CB 0.055 29.779 29.700 0.041 0.000 0.743 12 E HN 0.483 nan 8.360 nan 0.000 0.453 13 T N -0.063 114.564 114.554 0.122 0.000 2.674 13 T HA -0.227 4.140 4.350 0.029 0.000 0.265 13 T C 1.507 176.304 174.700 0.161 0.000 1.039 13 T CA 1.494 63.664 62.100 0.117 0.000 1.150 13 T CB -0.664 68.270 68.868 0.109 0.000 0.864 13 T HN 0.362 nan 8.240 nan 0.000 0.427 14 Y N 1.569 121.948 120.300 0.131 0.000 2.139 14 Y HA -0.237 4.331 4.550 0.031 0.000 0.282 14 Y C 2.088 178.130 175.900 0.238 0.000 1.179 14 Y CA 1.263 59.493 58.100 0.217 0.000 1.161 14 Y CB -0.460 38.188 38.460 0.312 0.000 0.970 14 Y HN 0.164 nan 8.280 nan 0.000 0.511 15 I N 0.083 120.909 120.570 0.427 0.000 2.179 15 I HA -0.289 3.898 4.170 0.029 0.000 0.242 15 I C 2.428 178.623 176.117 0.130 0.000 1.088 15 I CA 1.911 63.379 61.300 0.280 0.000 1.357 15 I CB -0.395 37.721 38.000 0.193 0.000 1.051 15 I HN 0.266 nan 8.210 nan 0.000 0.409 16 E N 1.145 121.392 120.200 0.078 0.000 2.106 16 E HA -0.260 4.107 4.350 0.029 0.000 0.192 16 E C 1.946 178.516 176.600 -0.050 0.000 0.984 16 E CA 1.332 57.740 56.400 0.014 0.000 0.806 16 E CB -0.008 29.698 29.700 0.009 0.000 0.750 16 E HN 0.296 nan 8.360 nan 0.000 0.458 17 E N -0.701 119.432 120.200 -0.112 0.000 2.110 17 E HA -0.167 4.201 4.350 0.029 0.000 0.193 17 E C 1.048 177.390 176.600 -0.429 0.000 0.988 17 E CA 1.466 57.689 56.400 -0.296 0.000 0.804 17 E CB -0.088 29.356 29.700 -0.427 0.000 0.745 17 E HN 0.511 nan 8.360 nan 0.000 0.458 18 H N -0.705 118.263 119.070 -0.170 0.000 2.529 18 H HA 0.266 4.830 4.556 0.014 0.000 0.277 18 H C -0.204 175.081 175.328 -0.072 0.000 1.004 18 H CA 0.103 56.053 56.048 -0.162 0.000 1.167 18 H CB 0.285 29.884 29.762 -0.271 0.000 1.445 18 H HN 0.058 nan 8.280 nan 0.000 0.554 19 Q N 0.824 120.634 119.800 0.016 0.000 2.416 19 Q HA -0.195 4.162 4.340 0.029 0.000 0.319 19 Q C -0.654 175.376 176.000 0.049 0.000 1.318 19 Q CA 0.033 55.848 55.803 0.020 0.000 0.915 19 Q CB -1.278 27.462 28.738 0.003 0.000 1.184 19 Q HN 0.571 nan 8.270 nan 0.000 0.444 20 L N 0.605 121.875 121.223 0.078 0.000 2.467 20 L HA 0.115 4.472 4.340 0.029 0.000 0.270 20 L C 0.983 177.895 176.870 0.070 0.000 1.205 20 L CA 0.125 55.017 54.840 0.087 0.000 0.828 20 L CB 0.303 42.434 42.059 0.121 0.000 1.101 20 L HN 0.195 nan 8.230 nan 0.000 0.479 21 Q N 1.040 120.884 119.800 0.073 0.000 2.297 21 Q HA 0.259 4.617 4.340 0.029 0.000 0.269 21 Q C -0.704 175.355 176.000 0.099 0.000 1.051 21 Q CA -0.884 54.960 55.803 0.068 0.000 0.869 21 Q CB 1.518 30.291 28.738 0.058 0.000 1.346 21 Q HN 0.451 nan 8.270 nan 0.000 0.457 22 Q N -0.347 119.515 119.800 0.103 0.000 2.304 22 Q HA 0.148 4.505 4.340 0.029 0.000 0.315 22 Q C 0.721 176.838 176.000 0.194 0.000 1.075 22 Q CA 1.719 57.622 55.803 0.166 0.000 0.988 22 Q CB -0.133 28.689 28.738 0.140 0.000 1.146 22 Q HN 0.863 nan 8.270 nan 0.000 0.383 23 G N 3.100 112.077 108.800 0.294 0.000 2.253 23 G HA2 -0.315 3.662 3.960 0.029 0.000 0.251 23 G HA3 -0.315 3.662 3.960 0.029 0.000 0.251 23 G C -0.498 174.539 174.900 0.227 0.000 0.998 23 G CA 0.227 45.475 45.100 0.247 0.000 0.621 23 G HN 0.923 nan 8.290 nan 0.000 0.524 24 D N 0.469 120.982 120.400 0.189 0.000 2.345 24 D HA 0.498 5.155 4.640 0.029 0.000 0.247 24 D C 0.242 176.648 176.300 0.177 0.000 1.108 24 D CA -0.333 53.773 54.000 0.176 0.000 0.894 24 D CB 1.027 41.894 40.800 0.110 0.000 1.203 24 D HN 0.407 nan 8.370 nan 0.000 0.430 25 K N 1.826 122.308 120.400 0.137 0.000 2.234 25 K HA 0.245 4.582 4.320 0.029 0.000 0.282 25 K C -0.589 175.944 176.600 -0.111 0.000 1.039 25 K CA -0.784 55.468 56.287 -0.060 0.000 0.928 25 K CB 0.430 32.898 32.500 -0.054 0.000 1.039 25 K HN 0.276 nan 8.250 nan 0.000 0.470 26 L N 5.951 127.048 121.223 -0.210 0.000 2.464 26 L HA 0.304 4.662 4.340 0.029 0.000 0.264 26 L C -1.936 174.836 176.870 -0.164 0.000 1.199 26 L CA -2.023 52.724 54.840 -0.155 0.000 0.818 26 L CB -0.132 41.820 42.059 -0.179 0.000 1.102 26 L HN 0.699 nan 8.230 nan 0.000 0.473 27 P HA -0.008 nan 4.420 nan 0.000 0.267 27 P C -0.341 176.883 177.300 -0.128 0.000 1.201 27 P CA -0.297 62.733 63.100 -0.115 0.000 0.775 27 P CB 0.379 32.011 31.700 -0.113 0.000 0.854 28 V N 3.966 123.815 119.914 -0.107 0.000 3.032 28 V HA -0.134 4.003 4.120 0.029 0.000 0.307 28 V C 1.805 177.848 176.094 -0.085 0.000 1.097 28 V CA 0.113 62.352 62.300 -0.102 0.000 1.191 28 V CB 0.168 31.945 31.823 -0.076 0.000 0.964 28 V HN 0.509 nan 8.190 nan 0.000 0.494 29 L N 4.516 125.689 121.223 -0.082 0.000 2.077 29 L HA -0.259 4.098 4.340 0.029 0.000 0.231 29 L C 2.230 179.078 176.870 -0.037 0.000 1.100 29 L CA 2.748 57.553 54.840 -0.059 0.000 0.819 29 L CB -0.955 41.071 42.059 -0.054 0.000 0.913 29 L HN 0.918 nan 8.230 nan 0.000 0.446 30 E N -1.726 118.452 120.200 -0.035 0.000 2.204 30 E HA -0.122 4.246 4.350 0.029 0.000 0.194 30 E C 2.021 178.604 176.600 -0.027 0.000 0.989 30 E CA 1.372 57.756 56.400 -0.026 0.000 0.824 30 E CB -0.141 29.544 29.700 -0.025 0.000 0.756 30 E HN 0.573 nan 8.360 nan 0.000 0.477 31 T N 0.690 115.221 114.554 -0.039 0.000 2.821 31 T HA -0.032 4.335 4.350 0.029 0.000 0.267 31 T C 0.970 175.642 174.700 -0.046 0.000 1.046 31 T CA 0.476 62.546 62.100 -0.050 0.000 1.139 31 T CB -0.063 68.768 68.868 -0.062 0.000 0.871 31 T HN 0.030 nan 8.240 nan 0.000 0.454 35 Q N -1.206 118.497 119.800 -0.162 0.000 2.291 35 Q HA -0.039 4.318 4.340 0.029 0.000 0.206 35 Q C 0.613 176.183 176.000 -0.718 0.000 0.976 35 Q CA 2.092 57.632 55.803 -0.439 0.000 0.875 35 Q CB -0.141 28.250 28.738 -0.579 0.000 0.927 35 Q HN 0.725 nan 8.270 nan 0.000 0.450 36 F N -1.110 118.820 119.950 -0.034 0.000 2.746 36 F HA 0.256 4.797 4.527 0.024 0.000 0.320 36 F C -0.111 175.680 175.800 -0.016 0.000 1.097 36 F CA -0.180 57.806 58.000 -0.023 0.000 1.195 36 F CB 0.672 39.652 39.000 -0.035 0.000 1.056 36 F HN -0.059 nan 8.300 nan 0.000 0.562 37 E N 1.468 121.720 120.200 0.087 0.000 2.287 37 E HA -0.165 4.202 4.350 0.029 0.000 0.229 37 E C -1.152 175.483 176.600 0.059 0.000 1.194 37 E CA -0.029 56.401 56.400 0.050 0.000 0.704 37 E CB -0.866 28.852 29.700 0.031 0.000 1.216 37 E HN 0.174 nan 8.360 nan 0.000 0.381 38 V N 0.341 120.293 119.914 0.064 0.000 3.181 38 V HA 0.523 4.661 4.120 0.029 0.000 0.308 38 V C 0.078 176.188 176.094 0.026 0.000 1.214 38 V CA -0.005 62.320 62.300 0.043 0.000 1.053 38 V CB 2.127 33.977 31.823 0.045 0.000 1.069 38 V HN 0.316 nan 8.190 nan 0.000 0.441 39 S N 1.680 117.388 115.700 0.013 0.000 2.580 39 S HA 0.093 4.581 4.470 0.029 0.000 0.261 39 S C 1.117 175.718 174.600 0.001 0.000 1.366 39 S CA 1.044 59.247 58.200 0.005 0.000 0.996 39 S CB 0.633 63.834 63.200 0.001 0.000 0.902 39 S HN 0.835 nan 8.310 nan 0.000 0.566 40 K N 0.845 121.243 120.400 -0.004 0.000 1.967 40 K HA -0.052 4.285 4.320 0.029 0.000 0.212 40 K C 2.373 178.965 176.600 -0.013 0.000 1.044 40 K CA 1.541 57.823 56.287 -0.009 0.000 0.942 40 K CB -0.919 31.575 32.500 -0.010 0.000 0.726 40 K HN 0.588 nan 8.250 nan 0.000 0.440 41 S N -0.109 115.585 115.700 -0.011 0.000 2.440 41 S HA -0.137 4.350 4.470 0.029 0.000 0.240 41 S C 1.603 176.194 174.600 -0.015 0.000 1.014 41 S CA 1.945 60.138 58.200 -0.013 0.000 0.980 41 S CB -0.443 62.752 63.200 -0.009 0.000 0.775 41 S HN 0.492 nan 8.310 nan 0.000 0.499 42 T N 1.573 116.119 114.554 -0.014 0.000 2.701 42 T HA 0.005 4.372 4.350 0.029 0.000 0.263 42 T C 1.663 176.344 174.700 -0.031 0.000 1.040 42 T CA 1.359 63.448 62.100 -0.018 0.000 1.147 42 T CB -0.371 68.490 68.868 -0.012 0.000 0.865 42 T HN 0.407 nan 8.240 nan 0.000 0.426 43 I N 1.594 122.145 120.570 -0.031 0.000 2.394 43 I HA -0.151 4.037 4.170 0.029 0.000 0.251 43 I C 2.701 178.784 176.117 -0.057 0.000 1.136 43 I CA 1.481 62.750 61.300 -0.051 0.000 1.425 43 I CB -0.392 37.587 38.000 -0.035 0.000 1.079 43 I HN 0.370 nan 8.210 nan 0.000 0.425 44 T N -0.925 113.605 114.554 -0.041 0.000 2.821 44 T HA -0.221 4.146 4.350 0.029 0.000 0.267 44 T C 2.125 176.804 174.700 -0.035 0.000 1.046 44 T CA 1.439 63.516 62.100 -0.038 0.000 1.139 44 T CB -0.472 68.379 68.868 -0.028 0.000 0.871 44 T HN 0.380 nan 8.240 nan 0.000 0.454 45 K N 0.685 121.067 120.400 -0.031 0.000 2.097 45 K HA -0.038 4.300 4.320 0.029 0.000 0.206 45 K C 2.513 179.091 176.600 -0.036 0.000 1.049 45 K CA 1.721 57.992 56.287 -0.027 0.000 0.933 45 K CB -0.858 31.630 32.500 -0.021 0.000 0.717 45 K HN 0.397 nan 8.250 nan 0.000 0.442 46 S N 0.410 116.078 115.700 -0.054 0.000 2.423 46 S HA -0.034 4.453 4.470 0.029 0.000 0.231 46 S C 1.780 176.333 174.600 -0.078 0.000 1.014 46 S CA 0.568 58.722 58.200 -0.077 0.000 0.965 46 S CB -0.023 63.107 63.200 -0.117 0.000 0.785 46 S HN 0.246 nan 8.310 nan 0.000 0.495 47 L N 1.479 122.661 121.223 -0.070 0.000 2.162 47 L HA 0.197 4.554 4.340 0.029 0.000 0.205 47 L C 2.224 179.076 176.870 -0.030 0.000 1.086 47 L CA 1.431 56.235 54.840 -0.060 0.000 0.778 47 L CB -1.189 40.831 42.059 -0.064 0.000 0.928 47 L HN 0.287 nan 8.230 nan 0.000 0.446 48 E N -0.581 119.605 120.200 -0.023 0.000 2.085 48 E HA -0.277 4.091 4.350 0.029 0.000 0.194 48 E C 2.104 178.703 176.600 -0.001 0.000 0.994 48 E CA 1.299 57.694 56.400 -0.007 0.000 0.801 48 E CB -0.188 29.507 29.700 -0.008 0.000 0.743 48 E HN 0.246 nan 8.360 nan 0.000 0.453 49 L N 0.746 121.964 121.223 -0.009 0.000 2.005 49 L HA -0.159 4.198 4.340 0.029 0.000 0.207 49 L C 2.054 178.927 176.870 0.005 0.000 1.072 49 L CA 1.565 56.404 54.840 -0.002 0.000 0.744 49 L CB -0.327 41.726 42.059 -0.010 0.000 0.895 49 L HN 0.111 nan 8.230 nan 0.000 0.433 50 L N -0.496 120.724 121.223 -0.006 0.000 2.127 50 L HA -0.227 4.130 4.340 0.029 0.000 0.211 50 L C 2.580 179.468 176.870 0.031 0.000 1.089 50 L CA 1.676 56.520 54.840 0.005 0.000 0.757 50 L CB -0.566 41.483 42.059 -0.017 0.000 0.899 50 L HN 0.484 nan 8.230 nan 0.000 0.434 51 E N -0.074 120.146 120.200 0.032 0.000 2.028 51 E HA -0.270 4.097 4.350 0.029 0.000 0.190 51 E C 2.222 178.855 176.600 0.055 0.000 0.984 51 E CA 0.887 57.322 56.400 0.058 0.000 0.800 51 E CB -0.048 29.686 29.700 0.057 0.000 0.758 51 E HN 0.387 nan 8.360 nan 0.000 0.448 52 Q N 0.847 120.669 119.800 0.037 0.000 2.173 52 Q HA -0.261 4.097 4.340 0.029 0.000 0.208 52 Q C 2.008 178.031 176.000 0.039 0.000 0.989 52 Q CA 1.652 57.474 55.803 0.031 0.000 0.872 52 Q CB -0.077 28.674 28.738 0.022 0.000 0.909 52 Q HN 0.085 nan 8.270 nan 0.000 0.420 53 K N -1.075 119.351 120.400 0.043 0.000 2.366 53 K HA -0.049 4.288 4.320 0.029 0.000 0.198 53 K C 0.749 177.389 176.600 0.066 0.000 1.044 53 K CA 0.801 57.119 56.287 0.052 0.000 0.973 53 K CB 0.024 32.552 32.500 0.046 0.000 0.767 53 K HN 0.494 nan 8.250 nan 0.000 0.475 54 G N -0.330 108.514 108.800 0.074 0.000 2.136 54 G HA2 -0.301 3.676 3.960 0.029 0.000 0.242 54 G HA3 -0.301 3.676 3.960 0.029 0.000 0.242 54 G C 0.621 175.586 174.900 0.108 0.000 0.989 54 G CA 0.515 45.672 45.100 0.095 0.000 0.682 54 G HN 0.422 nan 8.290 nan 0.000 0.522 55 A N -0.617 122.258 122.820 0.091 0.000 2.030 55 A HA 0.677 5.014 4.320 0.029 0.000 0.215 55 A C 1.255 178.899 177.584 0.101 0.000 1.164 55 A CA 1.536 53.624 52.037 0.085 0.000 0.697 55 A CB -0.052 18.980 19.000 0.054 0.000 0.827 55 A HN 1.694 nan 8.150 nan 0.000 0.457 56 I N -4.311 116.326 120.570 0.112 0.000 2.969 56 I HA 0.794 4.982 4.170 0.029 0.000 0.307 56 I C -0.984 175.273 176.117 0.234 0.000 1.149 56 I CA -1.481 59.888 61.300 0.113 0.000 1.008 56 I CB 2.240 40.246 38.000 0.010 0.000 1.232 56 I HN 0.136 nan 8.210 nan 0.000 0.435 57 F N 1.095 121.119 119.950 0.122 0.000 2.577 57 F HA 0.764 5.307 4.527 0.026 0.000 0.318 57 F C -1.029 174.892 175.800 0.201 0.000 1.065 57 F CA -0.696 57.382 58.000 0.130 0.000 0.929 57 F CB 1.596 40.660 39.000 0.107 0.000 1.237 57 F HN 0.564 nan 8.300 nan 0.000 0.468 58 Q N 1.920 121.882 119.800 0.270 0.000 2.365 58 Q HA 0.659 5.016 4.340 0.029 0.000 0.269 58 Q C -1.578 174.581 176.000 0.264 0.000 1.061 58 Q CA -1.342 54.557 55.803 0.160 0.000 0.816 58 Q CB 3.196 31.972 28.738 0.064 0.000 1.325 58 Q HN 0.803 nan 8.270 nan 0.000 0.446 59 V N 2.121 122.199 119.914 0.274 0.000 2.482 59 V HA 0.450 4.588 4.120 0.029 0.000 0.295 59 V C -0.847 175.343 176.094 0.159 0.000 1.026 59 V CA -0.780 61.666 62.300 0.243 0.000 0.856 59 V CB 1.564 33.557 31.823 0.284 0.000 1.001 59 V HN 0.780 nan 8.190 nan 0.000 0.424 60 R N 5.238 125.798 120.500 0.100 0.000 2.480 60 R HA 0.408 4.765 4.340 0.029 0.000 0.303 60 R C 1.310 177.648 176.300 0.063 0.000 0.985 60 R CA 1.603 57.740 56.100 0.061 0.000 1.051 60 R CB 0.108 30.434 30.300 0.044 0.000 0.935 60 R HN 1.935 nan 8.270 nan 0.000 0.410 61 G N 2.058 110.885 108.800 0.046 0.000 2.159 61 G HA2 -0.300 3.677 3.960 0.029 0.000 0.256 61 G HA3 -0.300 3.677 3.960 0.029 0.000 0.256 61 G C 0.573 175.514 174.900 0.068 0.000 0.977 61 G CA 0.441 45.566 45.100 0.043 0.000 0.652 61 G HN 0.618 nan 8.290 nan 0.000 0.531 62 S N -1.175 114.595 115.700 0.115 0.000 2.748 62 S HA 0.610 5.098 4.470 0.029 0.000 0.241 62 S C 1.207 175.880 174.600 0.121 0.000 1.064 62 S CA 1.541 59.858 58.200 0.196 0.000 0.892 62 S CB 0.658 64.064 63.200 0.344 0.000 0.810 62 S HN 2.098 nan 8.310 nan 0.000 0.555 63 G N 0.880 109.676 108.800 -0.006 0.000 2.350 63 G HA2 0.300 4.277 3.960 0.029 0.000 0.276 63 G HA3 0.300 4.277 3.960 0.029 0.000 0.276 63 G C -2.085 172.382 174.900 -0.721 0.000 1.313 63 G CA -0.360 44.471 45.100 -0.449 0.000 0.903 63 G HN 0.621 nan 8.290 nan 0.000 0.490 64 I N -1.529 118.454 120.570 -0.979 0.000 2.498 64 I HA 0.909 5.096 4.170 0.029 0.000 0.290 64 I C -1.653 173.877 176.117 -0.979 0.000 1.032 64 I CA -1.339 59.517 61.300 -0.739 0.000 1.073 64 I CB 1.611 39.406 38.000 -0.342 0.000 1.251 64 I HN 0.448 nan 8.210 nan 0.000 0.426 65 F N 5.969 125.652 119.950 -0.445 0.000 2.547 65 F HA 0.558 5.095 4.527 0.016 0.000 0.316 65 F C 0.019 175.580 175.800 -0.398 0.000 1.121 65 F CA -1.165 56.499 58.000 -0.560 0.000 0.911 65 F CB 2.118 40.365 39.000 -1.255 0.000 1.179 65 F HN 0.537 nan 8.300 nan 0.000 0.443 66 V N 3.548 123.472 119.914 0.016 0.000 2.740 66 V HA 0.442 4.579 4.120 0.029 0.000 0.303 66 V C -0.334 175.883 176.094 0.206 0.000 1.054 66 V CA -0.158 62.194 62.300 0.086 0.000 1.106 66 V CB 1.268 33.148 31.823 0.095 0.000 0.957 66 V HN 0.889 nan 8.190 nan 0.000 0.486 67 R N 4.900 125.534 120.500 0.223 0.000 2.437 67 R HA 0.656 5.014 4.340 0.029 0.000 0.310 67 R C -0.866 175.525 176.300 0.152 0.000 0.955 67 R CA -0.625 55.643 56.100 0.280 0.000 0.851 67 R CB 1.074 31.578 30.300 0.340 0.000 1.161 67 R HN 0.892 nan 8.270 nan 0.000 0.446 68 K N 4.389 124.858 120.400 0.114 0.000 2.635 68 K HA 0.112 4.449 4.320 0.029 0.000 0.266 68 K C -1.223 175.369 176.600 -0.013 0.000 1.033 68 K CA -0.752 55.539 56.287 0.007 0.000 0.919 68 K CB 0.667 33.160 32.500 -0.012 0.000 1.289 68 K HN 0.958 nan 8.250 nan 0.000 0.463 69 H N 2.117 121.206 119.070 0.032 0.000 2.679 69 H HA 0.168 4.744 4.556 0.034 0.000 0.369 69 H C -0.383 174.954 175.328 0.016 0.000 1.178 69 H CA -0.096 55.955 56.048 0.005 0.000 1.419 69 H CB 1.037 30.778 29.762 -0.034 0.000 1.458 69 H HN 0.430 nan 8.280 nan 0.000 0.605 70 K N 1.244 121.712 120.400 0.113 0.000 2.397 70 K HA 0.240 4.577 4.320 0.029 0.000 0.202 70 K C 0.393 177.068 176.600 0.125 0.000 1.022 70 K CA -0.108 56.217 56.287 0.063 0.000 1.141 70 K CB 0.459 32.993 32.500 0.056 0.000 0.857 70 K HN 0.414 nan 8.250 nan 0.000 0.514 71 R N 1.302 121.969 120.500 0.277 0.000 2.500 71 R HA 0.338 4.695 4.340 0.029 0.000 0.277 71 R C -0.129 176.375 176.300 0.339 0.000 1.026 71 R CA -0.783 55.498 56.100 0.303 0.000 1.058 71 R CB 0.692 31.157 30.300 0.275 0.000 1.078 71 R HN -0.100 nan 8.270 nan 0.000 0.509 72 K N -0.058 120.520 120.400 0.297 0.000 2.238 72 K HA 0.382 4.720 4.320 0.029 0.000 0.239 72 K C 0.733 177.459 176.600 0.210 0.000 0.987 72 K CA -0.540 55.876 56.287 0.215 0.000 0.857 72 K CB 1.652 34.209 32.500 0.095 0.000 1.154 72 K HN 0.829 nan 8.250 nan 0.000 0.439 73 G N 0.559 109.449 108.800 0.150 0.000 2.143 73 G HA2 -0.263 3.714 3.960 0.029 0.000 0.249 73 G HA3 -0.263 3.714 3.960 0.029 0.000 0.249 73 G C -0.733 174.169 174.900 0.003 0.000 0.981 73 G CA 0.153 45.298 45.100 0.076 0.000 0.665 73 G HN 0.426 nan 8.290 nan 0.000 0.528 74 Y N -0.442 119.994 120.300 0.227 0.000 2.360 74 Y HA 0.672 5.238 4.550 0.028 0.000 0.337 74 Y C 0.992 177.033 175.900 0.236 0.000 1.039 74 Y CA -1.023 57.141 58.100 0.108 0.000 1.109 74 Y CB 1.200 39.694 38.460 0.055 0.000 1.201 74 Y HN 0.112 nan 8.280 nan 0.000 0.458 75 I N 2.944 123.552 120.570 0.063 0.000 2.342 75 I HA 0.149 4.337 4.170 0.029 0.000 0.291 75 I C 0.036 176.303 176.117 0.250 0.000 1.010 75 I CA -0.511 60.816 61.300 0.046 0.000 1.308 75 I CB 1.030 38.792 38.000 -0.397 0.000 1.400 75 I HN 0.632 nan 8.210 nan 0.000 0.488 76 S N 6.344 122.230 115.700 0.312 0.000 2.498 76 S HA 0.056 4.543 4.470 0.029 0.000 0.281 76 S C 0.908 175.672 174.600 0.274 0.000 1.265 76 S CA -0.656 57.704 58.200 0.267 0.000 1.071 76 S CB 0.937 64.276 63.200 0.232 0.000 0.894 76 S HN 0.618 nan 8.310 nan 0.000 0.491 77 L N 4.008 125.375 121.223 0.240 0.000 2.042 77 L HA 0.156 4.514 4.340 0.029 0.000 0.210 77 L C 0.593 177.532 176.870 0.115 0.000 1.076 77 L CA 1.686 56.609 54.840 0.138 0.000 0.749 77 L CB -0.441 41.630 42.059 0.019 0.000 0.893 77 L HN 0.790 nan 8.230 nan 0.000 0.432 78 L N -0.594 120.697 121.223 0.115 0.000 2.257 78 L HA 0.212 4.569 4.340 0.029 0.000 0.290 78 L C 1.652 178.618 176.870 0.160 0.000 1.044 78 L CA -0.390 54.518 54.840 0.113 0.000 0.810 78 L CB 1.197 43.296 42.059 0.067 0.000 1.193 78 L HN -0.002 nan 8.230 nan 0.000 0.425 79 S N 2.060 117.886 115.700 0.210 0.000 2.380 79 S HA -0.230 4.257 4.470 0.029 0.000 0.229 79 S C 1.074 175.763 174.600 0.148 0.000 1.050 79 S CA 1.925 60.248 58.200 0.204 0.000 1.100 79 S CB -0.277 63.031 63.200 0.179 0.000 0.984 79 S HN 0.719 nan 8.310 nan 0.000 0.434 80 N N 0.953 119.722 118.700 0.115 0.000 2.509 80 N HA 0.180 4.938 4.740 0.029 0.000 0.239 80 N C 0.896 176.461 175.510 0.092 0.000 1.215 80 N CA 0.050 53.156 53.050 0.092 0.000 0.882 80 N CB 0.198 38.726 38.487 0.069 0.000 1.189 80 N HN 0.475 nan 8.380 nan 0.000 0.490 81 Q N -1.098 118.767 119.800 0.109 0.000 2.316 81 Q HA 0.296 4.653 4.340 0.029 0.000 0.235 81 Q C 0.563 176.636 176.000 0.121 0.000 0.863 81 Q CA -0.061 55.806 55.803 0.106 0.000 0.939 81 Q CB 0.669 29.471 28.738 0.106 0.000 1.108 81 Q HN 0.347 nan 8.270 nan 0.000 0.522 90 F N 1.972 121.942 119.950 0.034 0.000 2.438 90 F HA 0.282 4.829 4.527 0.032 0.000 0.360 90 F C 1.361 177.185 175.800 0.040 0.000 1.118 90 F CA -0.785 57.235 58.000 0.034 0.000 1.164 90 F CB 0.430 39.456 39.000 0.043 0.000 1.131 90 F HN 0.159 nan 8.300 nan 0.000 0.527 91 N N 3.629 122.455 118.700 0.211 0.000 2.605 91 N HA 0.172 4.930 4.740 0.029 0.000 0.258 91 N C -1.250 174.344 175.510 0.141 0.000 1.156 91 N CA 0.110 53.243 53.050 0.139 0.000 1.008 91 N CB 0.200 38.743 38.487 0.093 0.000 1.354 91 N HN 0.260 nan 8.380 nan 0.000 0.509 92 V N 2.875 122.875 119.914 0.143 0.000 2.370 92 V HA 0.454 4.592 4.120 0.029 0.000 0.283 92 V C 0.378 176.536 176.094 0.107 0.000 1.023 92 V CA -0.567 61.810 62.300 0.128 0.000 0.857 92 V CB 1.251 33.147 31.823 0.121 0.000 0.985 92 V HN 0.726 nan 8.190 nan 0.000 0.443 93 T N 1.645 116.269 114.554 0.116 0.000 2.940 93 T HA 0.766 5.134 4.350 0.029 0.000 0.288 93 T C -0.346 174.420 174.700 0.110 0.000 1.045 93 T CA -0.808 61.328 62.100 0.059 0.000 1.018 93 T CB 1.965 70.831 68.868 -0.003 0.000 1.151 93 T HN 0.454 nan 8.240 nan 0.000 0.529 94 S N 0.349 116.053 115.700 0.007 0.000 2.536 94 S HA 0.546 5.033 4.470 0.029 0.000 0.287 94 S C -1.006 173.600 174.600 0.010 0.000 1.101 94 S CA -0.982 57.247 58.200 0.049 0.000 0.950 94 S CB 1.640 64.802 63.200 -0.064 0.000 1.056 94 S HN 0.820 nan 8.310 nan 0.000 0.481 95 K N 2.720 123.189 120.400 0.114 0.000 2.263 95 K HA 0.456 4.793 4.320 0.029 0.000 0.272 95 K C -1.019 175.578 176.600 -0.005 0.000 1.033 95 K CA -0.482 55.833 56.287 0.047 0.000 0.884 95 K CB 0.660 33.242 32.500 0.136 0.000 1.107 95 K HN 0.437 nan 8.250 nan 0.000 0.460 96 V N 6.952 126.832 119.914 -0.056 0.000 2.470 96 V HA 0.017 4.154 4.120 0.029 0.000 0.276 96 V C 1.425 177.489 176.094 -0.051 0.000 1.040 96 V CA -0.338 61.910 62.300 -0.086 0.000 1.008 96 V CB 0.709 32.466 31.823 -0.110 0.000 0.990 96 V HN 0.786 nan 8.190 nan 0.000 0.477 97 I N 2.693 123.224 120.570 -0.065 0.000 2.429 97 I HA 0.224 4.411 4.170 0.029 0.000 0.247 97 I C 0.915 177.036 176.117 0.006 0.000 1.099 97 I CA 0.984 62.275 61.300 -0.014 0.000 1.422 97 I CB -0.342 37.633 38.000 -0.043 0.000 1.112 97 I HN 0.625 nan 8.210 nan 0.000 0.430 98 E N 0.473 120.652 120.200 -0.034 0.000 2.366 98 E HA 0.603 4.970 4.350 0.029 0.000 0.278 98 E C -1.669 174.904 176.600 -0.044 0.000 0.923 98 E CA -0.663 55.751 56.400 0.022 0.000 0.761 98 E CB 3.268 33.065 29.700 0.162 0.000 1.231 98 E HN -0.052 nan 8.360 nan 0.000 0.443 99 L N 2.449 123.682 121.223 0.018 0.000 2.614 99 L HA 0.468 4.825 4.340 0.029 0.000 0.264 99 L C -2.193 174.737 176.870 0.100 0.000 0.940 99 L CA -0.136 54.709 54.840 0.008 0.000 0.903 99 L CB 1.667 43.677 42.059 -0.081 0.000 1.306 99 L HN 0.702 nan 8.230 nan 0.000 0.410 100 D N 2.971 123.487 120.400 0.193 0.000 2.692 100 D HA 0.544 5.202 4.640 0.029 0.000 0.303 100 D C -1.555 174.842 176.300 0.161 0.000 1.278 100 D CA -0.549 53.553 54.000 0.169 0.000 0.852 100 D CB 1.685 42.555 40.800 0.118 0.000 1.375 100 D HN 0.258 nan 8.370 nan 0.000 0.453 101 V N -0.008 119.918 119.914 0.019 0.000 2.435 101 V HA 0.744 4.881 4.120 0.029 0.000 0.290 101 V C 0.051 176.125 176.094 -0.033 0.000 1.030 101 V CA -0.457 61.772 62.300 -0.118 0.000 0.881 101 V CB 1.056 32.727 31.823 -0.253 0.000 0.983 101 V HN 0.607 nan 8.190 nan 0.000 0.445 102 R N 2.476 122.969 120.500 -0.011 0.000 2.680 102 R HA 0.441 4.798 4.340 0.029 0.000 0.269 102 R C -1.145 175.169 176.300 0.022 0.000 1.026 102 R CA -0.970 55.136 56.100 0.011 0.000 0.889 102 R CB 1.835 32.155 30.300 0.033 0.000 1.241 102 R HN 0.522 nan 8.270 nan 0.000 0.463 103 K N 2.742 123.150 120.400 0.013 0.000 2.295 103 K HA 0.253 4.590 4.320 0.029 0.000 0.270 103 K C -2.183 174.442 176.600 0.042 0.000 1.011 103 K CA -1.536 54.764 56.287 0.021 0.000 0.953 103 K CB 0.575 33.079 32.500 0.006 0.000 0.956 103 K HN 0.452 nan 8.250 nan 0.000 0.477 104 P HA 0.052 nan 4.420 nan 0.000 0.277 104 P C -0.327 176.976 177.300 0.004 0.000 1.240 104 P CA -0.341 62.790 63.100 0.053 0.000 0.798 104 P CB 0.321 32.038 31.700 0.028 0.000 0.979 105 T N -0.937 113.606 114.554 -0.017 0.000 2.856 105 T HA 0.142 4.510 4.350 0.029 0.000 0.306 105 T C -1.685 172.970 174.700 -0.075 0.000 1.062 105 T CA -1.249 60.825 62.100 -0.044 0.000 1.083 105 T CB -0.579 68.259 68.868 -0.050 0.000 0.984 105 T HN 0.209 nan 8.240 nan 0.000 0.542 106 P HA -0.158 nan 4.420 nan 0.000 0.217 106 P C 1.455 178.683 177.300 -0.119 0.000 1.151 106 P CA 1.178 64.232 63.100 -0.077 0.000 0.849 106 P CB 0.065 31.731 31.700 -0.057 0.000 0.787 107 E N -0.369 119.750 120.200 -0.136 0.000 2.072 107 E HA -0.170 4.198 4.350 0.029 0.000 0.191 107 E C 1.878 178.272 176.600 -0.343 0.000 0.985 107 E CA 1.206 57.489 56.400 -0.195 0.000 0.801 107 E CB -0.423 29.204 29.700 -0.121 0.000 0.750 107 E HN 0.099 nan 8.360 nan 0.000 0.452 108 A N 1.227 123.843 122.820 -0.341 0.000 1.930 108 A HA 0.008 4.345 4.320 0.029 0.000 0.217 108 A C 2.374 179.800 177.584 -0.262 0.000 1.175 108 A CA 1.556 53.347 52.037 -0.409 0.000 0.627 108 A CB -0.590 18.110 19.000 -0.499 0.000 0.815 108 A HN 0.398 nan 8.150 nan 0.000 0.443 109 A N -0.646 122.071 122.820 -0.170 0.000 1.898 109 A HA -0.149 4.189 4.320 0.029 0.000 0.216 109 A C 2.072 179.576 177.584 -0.133 0.000 1.181 109 A CA 1.679 53.653 52.037 -0.106 0.000 0.620 109 A CB -0.419 18.541 19.000 -0.066 0.000 0.819 109 A HN 0.489 nan 8.150 nan 0.000 0.442 110 E N 0.484 120.580 120.200 -0.174 0.000 2.072 110 E HA -0.165 4.202 4.350 0.029 0.000 0.191 110 E C 1.584 178.055 176.600 -0.215 0.000 0.985 110 E CA 1.102 57.402 56.400 -0.167 0.000 0.801 110 E CB -0.310 29.291 29.700 -0.166 0.000 0.750 110 E HN 0.629 nan 8.360 nan 0.000 0.452 111 N N 0.284 118.756 118.700 -0.379 0.000 2.244 111 N HA -0.095 4.662 4.740 0.029 0.000 0.183 111 N C 1.848 177.197 175.510 -0.269 0.000 1.016 111 N CA 0.646 53.419 53.050 -0.463 0.000 0.866 111 N CB 0.065 37.858 38.487 -1.158 0.000 0.980 111 N HN 0.218 nan 8.380 nan 0.000 0.430 112 L N 0.302 121.405 121.223 -0.199 0.000 2.592 112 L HA 0.104 4.461 4.340 0.029 0.000 0.227 112 L C 0.167 177.012 176.870 -0.042 0.000 1.127 112 L CA -0.104 54.684 54.840 -0.087 0.000 0.884 112 L CB -0.274 41.775 42.059 -0.017 0.000 1.065 112 L HN 0.073 nan 8.230 nan 0.000 0.457 113 N N 1.264 119.934 118.700 -0.051 0.000 2.756 113 N HA -0.202 4.556 4.740 0.029 0.000 0.248 113 N C -0.518 174.994 175.510 0.003 0.000 1.062 113 N CA 0.720 53.762 53.050 -0.013 0.000 0.696 113 N CB -1.022 37.479 38.487 0.024 0.000 0.946 113 N HN 0.577 nan 8.380 nan 0.000 0.548 114 I N -3.669 116.895 120.570 -0.009 0.000 3.108 114 I HA 0.889 5.076 4.170 0.029 0.000 0.312 114 I C 1.091 177.207 176.117 -0.001 0.000 1.095 114 I CA -0.824 60.481 61.300 0.008 0.000 1.000 114 I CB 1.707 39.722 38.000 0.025 0.000 1.229 114 I HN 0.014 nan 8.210 nan 0.000 0.454 118 E N 1.695 121.905 120.200 0.017 0.000 2.229 118 E HA 0.276 4.643 4.350 0.029 0.000 0.283 118 E C -0.634 175.983 176.600 0.029 0.000 1.030 118 E CA -0.571 55.844 56.400 0.025 0.000 0.836 118 E CB 1.106 30.827 29.700 0.035 0.000 1.068 118 E HN 0.047 nan 8.360 nan 0.000 0.401 119 D N 2.567 122.977 120.400 0.016 0.000 2.414 119 D HA 0.153 4.810 4.640 0.029 0.000 0.242 119 D C 0.074 176.390 176.300 0.027 0.000 1.129 119 D CA 0.195 54.194 54.000 -0.001 0.000 0.885 119 D CB 0.614 41.383 40.800 -0.052 0.000 1.198 119 D HN 0.309 nan 8.370 nan 0.000 0.437 120 I N -1.550 119.049 120.570 0.048 0.000 2.846 120 I HA 0.414 4.601 4.170 0.029 0.000 0.307 120 I C -0.836 175.329 176.117 0.080 0.000 1.053 120 I CA -1.097 60.285 61.300 0.137 0.000 1.050 120 I CB 1.157 39.307 38.000 0.250 0.000 1.239 120 I HN 0.117 nan 8.210 nan 0.000 0.439 121 Y N 2.668 123.098 120.300 0.218 0.000 2.316 121 Y HA 0.366 4.934 4.550 0.029 0.000 0.331 121 Y C -0.717 175.332 175.900 0.249 0.000 1.083 121 Y CA 0.089 58.298 58.100 0.181 0.000 1.206 121 Y CB 1.093 39.610 38.460 0.094 0.000 1.195 121 Y HN 0.578 nan 8.280 nan 0.000 0.497 122 Y N 4.627 125.038 120.300 0.184 0.000 2.335 122 Y HA 0.561 5.129 4.550 0.029 0.000 0.338 122 Y C -1.348 174.523 175.900 -0.049 0.000 0.977 122 Y CA -1.249 56.828 58.100 -0.038 0.000 1.114 122 Y CB 1.213 39.625 38.460 -0.080 0.000 1.182 122 Y HN 0.363 nan 8.280 nan 0.000 0.463 123 V N 7.298 126.781 119.914 -0.718 0.000 2.540 123 V HA 0.565 4.702 4.120 0.029 0.000 0.302 123 V C -1.593 173.944 176.094 -0.929 0.000 1.035 123 V CA -0.780 61.127 62.300 -0.656 0.000 0.873 123 V CB 1.546 33.190 31.823 -0.299 0.000 0.992 123 V HN 0.858 nan 8.190 nan 0.000 0.428 124 K N 6.884 126.862 120.400 -0.704 0.000 2.307 124 K HA 0.725 5.062 4.320 0.029 0.000 0.263 124 K C -0.596 175.797 176.600 -0.345 0.000 0.973 124 K CA -0.760 55.209 56.287 -0.531 0.000 0.846 124 K CB 1.197 33.513 32.500 -0.306 0.000 1.100 124 K HN 0.998 nan 8.250 nan 0.000 0.438 125 R N 0.737 121.028 120.500 -0.349 0.000 2.739 125 R HA 0.483 4.840 4.340 0.029 0.000 0.271 125 R C -1.536 174.656 176.300 -0.179 0.000 1.010 125 R CA -1.037 54.927 56.100 -0.225 0.000 0.897 125 R CB 1.259 31.444 30.300 -0.192 0.000 1.236 125 R HN 0.137 nan 8.270 nan 0.000 0.466 126 V N 2.160 122.026 119.914 -0.081 0.000 2.398 126 V HA 0.481 4.618 4.120 0.029 0.000 0.286 126 V C 0.076 176.128 176.094 -0.071 0.000 1.026 126 V CA -0.823 61.429 62.300 -0.080 0.000 0.868 126 V CB 1.303 33.103 31.823 -0.038 0.000 0.982 126 V HN 0.631 nan 8.190 nan 0.000 0.443 127 R N 3.480 123.877 120.500 -0.173 0.000 2.536 127 R HA 0.663 5.021 4.340 0.029 0.000 0.279 127 R C -1.576 174.566 176.300 -0.264 0.000 1.001 127 R CA -0.638 55.410 56.100 -0.087 0.000 1.027 127 R CB 1.522 31.789 30.300 -0.054 0.000 1.096 127 R HN 0.617 nan 8.270 nan 0.000 0.502 128 Y N 1.131 121.427 120.300 -0.005 0.000 2.391 128 Y HA 0.387 4.954 4.550 0.028 0.000 0.341 128 Y C -0.145 175.761 175.900 0.011 0.000 0.965 128 Y CA -0.963 57.140 58.100 0.005 0.000 1.067 128 Y CB 1.974 40.434 38.460 0.001 0.000 1.199 128 Y HN 0.309 nan 8.280 nan 0.000 0.450 129 I N 4.964 125.609 120.570 0.124 0.000 2.389 129 I HA 0.283 4.470 4.170 0.029 0.000 0.288 129 I C -0.202 175.978 176.117 0.104 0.000 0.999 129 I CA -0.386 60.965 61.300 0.086 0.000 1.129 129 I CB 0.881 38.873 38.000 -0.014 0.000 1.288 129 I HN 0.856 nan 8.210 nan 0.000 0.444 130 N N 5.758 124.526 118.700 0.113 0.000 2.696 130 N HA -0.232 4.526 4.740 0.029 0.000 0.249 130 N C 1.064 176.624 175.510 0.083 0.000 1.090 130 N CA 1.272 54.376 53.050 0.091 0.000 0.716 130 N CB -1.000 37.536 38.487 0.081 0.000 1.020 130 N HN 1.137 nan 8.380 nan 0.000 0.548 131 G N -1.885 106.983 108.800 0.113 0.000 2.199 131 G HA2 -0.314 3.663 3.960 0.029 0.000 0.254 131 G HA3 -0.314 3.663 3.960 0.029 0.000 0.254 131 G C -0.057 174.961 174.900 0.197 0.000 0.982 131 G CA 0.584 45.752 45.100 0.114 0.000 0.632 131 G HN 0.443 nan 8.290 nan 0.000 0.529 132 Q N 1.047 120.952 119.800 0.175 0.000 2.215 132 Q HA 0.547 4.904 4.340 0.029 0.000 0.256 132 Q C 0.657 176.714 176.000 0.095 0.000 0.972 132 Q CA 0.214 56.100 55.803 0.138 0.000 0.889 132 Q CB 1.040 29.804 28.738 0.044 0.000 1.281 132 Q HN 0.629 nan 8.270 nan 0.000 0.456 133 T N -0.986 113.540 114.554 -0.045 0.000 2.867 133 T HA 0.121 4.488 4.350 0.029 0.000 0.297 133 T C 0.863 175.464 174.700 -0.165 0.000 0.989 133 T CA -0.333 61.580 62.100 -0.312 0.000 1.159 133 T CB 0.393 69.108 68.868 -0.255 0.000 0.928 133 T HN 0.498 nan 8.240 nan 0.000 0.538 134 L N 3.205 124.315 121.223 -0.189 0.000 2.262 134 L HA 0.401 4.759 4.340 0.029 0.000 0.197 134 L C 0.812 177.695 176.870 0.022 0.000 1.073 134 L CA 0.948 55.767 54.840 -0.035 0.000 0.800 134 L CB 0.077 42.133 42.059 -0.006 0.000 0.987 134 L HN 1.108 nan 8.230 nan 0.000 0.470 135 C N -3.146 116.091 119.300 -0.106 0.000 3.312 135 C HA 0.514 4.991 4.460 0.029 0.000 0.332 135 C C -1.011 173.904 174.990 -0.126 0.000 1.340 135 C CA -1.328 57.586 59.018 -0.174 0.000 1.265 135 C CB 0.328 27.758 27.740 -0.518 0.000 1.563 135 C HN 0.396 nan 8.230 nan 0.000 0.471 136 Y N 1.520 121.679 120.300 -0.236 0.000 2.335 136 Y HA 0.721 5.288 4.550 0.029 0.000 0.338 136 Y C -0.202 175.561 175.900 -0.228 0.000 0.977 136 Y CA -0.361 57.607 58.100 -0.220 0.000 1.114 136 Y CB 1.015 39.404 38.460 -0.119 0.000 1.182 136 Y HN 0.994 nan 8.280 nan 0.000 0.463 137 E N 5.262 125.061 120.200 -0.668 0.000 2.256 137 E HA 0.345 4.713 4.350 0.029 0.000 0.268 137 E C -1.681 174.509 176.600 -0.684 0.000 0.877 137 E CA -0.654 55.396 56.400 -0.583 0.000 0.757 137 E CB 1.473 30.940 29.700 -0.388 0.000 1.183 137 E HN 0.836 nan 8.360 nan 0.000 0.418 138 E N 2.023 121.878 120.200 -0.574 0.000 2.199 138 E HA 0.365 4.733 4.350 0.029 0.000 0.265 138 E C -1.289 175.002 176.600 -0.514 0.000 0.882 138 E CA -0.622 55.441 56.400 -0.561 0.000 0.759 138 E CB 1.989 31.492 29.700 -0.329 0.000 1.148 138 E HN 0.530 nan 8.360 nan 0.000 0.412 139 S N 1.814 117.120 115.700 -0.657 0.000 2.599 139 S HA 0.611 5.099 4.470 0.029 0.000 0.287 139 S C -1.139 173.052 174.600 -0.682 0.000 1.105 139 S CA -0.902 56.961 58.200 -0.562 0.000 0.899 139 S CB 0.851 63.768 63.200 -0.472 0.000 1.100 139 S HN 0.410 nan 8.310 nan 0.000 0.482 140 Y N -0.094 120.024 120.300 -0.302 0.000 2.338 140 Y HA 0.559 5.126 4.550 0.029 0.000 0.333 140 Y C -1.230 174.527 175.900 -0.239 0.000 0.968 140 Y CA -0.901 57.171 58.100 -0.047 0.000 1.123 140 Y CB 1.277 39.822 38.460 0.143 0.000 1.165 140 Y HN 0.665 nan 8.280 nan 0.000 0.452 141 Y N 0.775 121.242 120.300 0.278 0.000 2.341 141 Y HA 0.355 4.922 4.550 0.028 0.000 0.338 141 Y C 0.326 176.389 175.900 0.272 0.000 0.965 141 Y CA -1.349 56.914 58.100 0.273 0.000 1.108 141 Y CB 1.887 40.512 38.460 0.275 0.000 1.180 141 Y HN 0.496 nan 8.280 nan 0.000 0.458 142 T N 3.433 118.211 114.554 0.374 0.000 2.793 142 T HA -0.016 4.352 4.350 0.029 0.000 0.289 142 T C 1.248 176.115 174.700 0.279 0.000 0.956 142 T CA -0.119 62.143 62.100 0.270 0.000 1.177 142 T CB 0.452 69.450 68.868 0.217 0.000 0.897 142 T HN 0.676 nan 8.240 nan 0.000 0.533 143 K N 2.615 123.134 120.400 0.198 0.000 2.288 143 K HA -0.075 4.263 4.320 0.029 0.000 0.201 143 K C 2.244 178.937 176.600 0.155 0.000 1.048 143 K CA 1.005 57.395 56.287 0.171 0.000 0.956 143 K CB -0.031 32.455 32.500 -0.022 0.000 0.746 143 K HN 0.623 nan 8.250 nan 0.000 0.461 144 S N -0.326 115.448 115.700 0.125 0.000 2.555 144 S HA -0.023 4.465 4.470 0.029 0.000 0.230 144 S C 1.532 176.200 174.600 0.114 0.000 0.978 144 S CA 0.525 58.787 58.200 0.104 0.000 0.934 144 S CB -0.257 62.992 63.200 0.081 0.000 0.766 144 S HN 0.309 nan 8.310 nan 0.000 0.533 145 I N 0.104 120.765 120.570 0.153 0.000 3.345 145 I HA 0.181 4.368 4.170 0.029 0.000 0.258 145 I C 0.006 176.207 176.117 0.141 0.000 1.134 145 I CA 0.064 61.444 61.300 0.135 0.000 1.457 145 I CB 0.230 38.331 38.000 0.167 0.000 1.425 145 I HN 0.038 nan 8.210 nan 0.000 0.461 146 V N 3.134 123.187 119.914 0.231 0.000 2.313 146 V HA 0.022 4.160 4.120 0.029 0.000 0.252 146 V C 1.389 177.668 176.094 0.309 0.000 1.112 146 V CA 0.440 62.881 62.300 0.234 0.000 0.984 146 V CB -0.083 31.906 31.823 0.277 0.000 1.157 146 V HN 0.507 nan 8.190 nan 0.000 0.493 147 T N 0.900 115.612 114.554 0.262 0.000 2.985 147 T HA -0.005 4.362 4.350 0.029 0.000 0.266 147 T C 0.244 175.225 174.700 0.467 0.000 1.076 147 T CA 0.721 63.003 62.100 0.303 0.000 1.135 147 T CB -0.009 68.980 68.868 0.200 0.000 0.890 147 T HN 0.474 nan 8.240 nan 0.000 0.480 148 Y N -0.041 120.413 120.300 0.258 0.000 2.479 148 Y HA 0.632 5.199 4.550 0.029 0.000 0.338 148 Y C -1.968 173.798 175.900 -0.224 0.000 1.055 148 Y CA -1.766 56.429 58.100 0.157 0.000 1.023 148 Y CB 1.450 39.993 38.460 0.137 0.000 1.287 148 Y HN 0.058 nan 8.280 nan 0.000 0.447 149 L N 5.262 125.677 121.223 -1.347 0.000 2.424 149 L HA 0.598 4.955 4.340 0.029 0.000 0.258 149 L C -1.394 174.738 176.870 -1.231 0.000 0.995 149 L CA -0.999 53.082 54.840 -1.264 0.000 0.821 149 L CB 2.552 43.778 42.059 -1.389 0.000 1.383 149 L HN 0.879 nan 8.230 nan 0.000 0.410 150 N N -0.675 117.572 118.700 -0.756 0.000 2.972 150 N HA 0.181 4.939 4.740 0.029 0.000 0.262 150 N C -0.115 175.215 175.510 -0.299 0.000 1.478 150 N CA -0.850 51.934 53.050 -0.444 0.000 0.841 150 N CB 0.434 38.784 38.487 -0.228 0.000 1.512 150 N HN 0.538 nan 8.380 nan 0.000 0.548 151 N N 0.158 118.749 118.700 -0.183 0.000 2.036 151 N HA -0.265 4.493 4.740 0.029 0.000 0.195 151 N C 0.930 176.353 175.510 -0.146 0.000 1.037 151 N CA 1.924 54.885 53.050 -0.149 0.000 0.855 151 N CB -0.080 38.352 38.487 -0.093 0.000 1.033 151 N HN 0.764 nan 8.380 nan 0.000 0.423 152 E N 0.274 120.414 120.200 -0.101 0.000 2.085 152 E HA -0.149 4.219 4.350 0.029 0.000 0.194 152 E C 2.323 178.890 176.600 -0.056 0.000 0.994 152 E CA 0.999 57.369 56.400 -0.049 0.000 0.801 152 E CB -0.086 29.620 29.700 0.009 0.000 0.743 152 E HN 0.443 nan 8.360 nan 0.000 0.453 153 I N 0.269 120.732 120.570 -0.177 0.000 2.151 153 I HA -0.268 3.920 4.170 0.029 0.000 0.243 153 I C 2.260 178.236 176.117 -0.234 0.000 1.080 153 I CA 0.892 62.019 61.300 -0.289 0.000 1.339 153 I CB -0.069 37.522 38.000 -0.683 0.000 1.039 153 I HN 0.073 nan 8.210 nan 0.000 0.409 154 V N -0.454 119.293 119.914 -0.278 0.000 3.541 154 V HA -0.076 4.061 4.120 0.029 0.000 0.267 154 V C 2.101 178.059 176.094 -0.226 0.000 1.213 154 V CA 1.106 63.240 62.300 -0.276 0.000 1.149 154 V CB 0.165 31.795 31.823 -0.322 0.000 0.822 154 V HN 0.320 nan 8.190 nan 0.000 0.462 155 S N -1.240 114.317 115.700 -0.239 0.000 2.515 155 S HA 0.026 4.513 4.470 0.029 0.000 0.231 155 S C 0.652 174.945 174.600 -0.511 0.000 0.987 155 S CA 0.641 58.624 58.200 -0.360 0.000 0.936 155 S CB -0.110 62.825 63.200 -0.441 0.000 0.766 155 S HN 0.752 nan 8.310 nan 0.000 0.528 156 H N -0.557 118.462 119.070 -0.086 0.000 3.436 156 H HA 0.424 4.997 4.556 0.029 0.000 0.312 156 H C -0.068 175.227 175.328 -0.055 0.000 1.675 156 H CA -0.770 55.245 56.048 -0.055 0.000 1.361 156 H CB 0.473 30.209 29.762 -0.043 0.000 1.731 156 H HN -0.010 nan 8.280 nan 0.000 0.732 157 S N 0.742 116.529 115.700 0.144 0.000 2.457 157 S HA 0.027 4.514 4.470 0.029 0.000 0.294 157 S C 1.246 175.895 174.600 0.081 0.000 1.201 157 S CA -0.205 58.050 58.200 0.091 0.000 1.112 157 S CB -0.709 62.579 63.200 0.147 0.000 1.018 157 S HN 0.442 nan 8.310 nan 0.000 0.511 158 I N 5.134 125.660 120.570 -0.074 0.000 2.286 158 I HA -0.132 4.056 4.170 0.029 0.000 0.248 158 I C 1.523 177.665 176.117 0.041 0.000 1.115 158 I CA 1.089 62.328 61.300 -0.103 0.000 1.392 158 I CB -0.330 37.493 38.000 -0.295 0.000 1.065 158 I HN 0.581 nan 8.210 nan 0.000 0.418 159 F N 0.202 120.222 119.950 0.117 0.000 2.126 159 F HA -0.253 4.292 4.527 0.029 0.000 0.299 159 F C 2.653 178.517 175.800 0.107 0.000 1.096 159 F CA 1.600 59.662 58.000 0.104 0.000 1.255 159 F CB -1.322 37.713 39.000 0.058 0.000 0.997 159 F HN 0.223 nan 8.300 nan 0.000 0.479 160 H N -1.268 117.940 119.070 0.230 0.000 2.353 160 H HA -0.248 4.325 4.556 0.029 0.000 0.300 160 H C 2.311 177.710 175.328 0.117 0.000 1.090 160 H CA 1.978 58.114 56.048 0.146 0.000 1.327 160 H CB -0.647 29.188 29.762 0.122 0.000 1.383 160 H HN 0.336 nan 8.280 nan 0.000 0.508 161 Y N 1.213 121.568 120.300 0.093 0.000 2.145 161 Y HA -0.174 4.393 4.550 0.029 0.000 0.286 161 Y C 2.591 178.459 175.900 -0.055 0.000 1.145 161 Y CA 1.686 59.786 58.100 0.000 0.000 1.148 161 Y CB -0.629 37.832 38.460 0.002 0.000 0.981 161 Y HN 0.119 nan 8.280 nan 0.000 0.507 162 I N 0.098 120.622 120.570 -0.078 0.000 2.226 162 I HA -0.335 3.852 4.170 0.029 0.000 0.245 162 I C 2.503 178.479 176.117 -0.235 0.000 1.100 162 I CA 1.636 62.822 61.300 -0.190 0.000 1.374 162 I CB -0.358 37.642 38.000 -0.001 0.000 1.057 162 I HN 0.220 nan 8.210 nan 0.000 0.413 163 R N -0.042 120.366 120.500 -0.153 0.000 2.062 163 R HA -0.085 4.273 4.340 0.029 0.000 0.226 163 R C 2.247 178.407 176.300 -0.234 0.000 1.125 163 R CA 1.017 57.016 56.100 -0.169 0.000 0.966 163 R CB -0.234 30.005 30.300 -0.100 0.000 0.861 163 R HN 0.356 nan 8.270 nan 0.000 0.433 164 E N -0.201 119.797 120.200 -0.336 0.000 2.075 164 E HA -0.036 4.331 4.350 0.029 0.000 0.190 164 E C 1.979 178.409 176.600 -0.283 0.000 0.969 164 E CA 0.907 57.103 56.400 -0.340 0.000 0.815 164 E CB 0.107 29.462 29.700 -0.574 0.000 0.776 164 E HN 0.377 nan 8.360 nan 0.000 0.457 165 G N 1.127 109.707 108.800 -0.367 0.000 2.424 165 G HA2 -0.159 3.818 3.960 0.029 0.000 0.214 165 G HA3 -0.159 3.818 3.960 0.029 0.000 0.214 165 G C 1.553 176.192 174.900 -0.435 0.000 1.202 165 G CA 0.209 45.062 45.100 -0.412 0.000 0.793 165 G HN 0.125 nan 8.290 nan 0.000 0.534 166 L N 0.630 121.520 121.223 -0.556 0.000 2.492 166 L HA 0.233 4.590 4.340 0.029 0.000 0.223 166 L C 1.999 178.735 176.870 -0.224 0.000 1.132 166 L CA 0.415 55.044 54.840 -0.351 0.000 0.850 166 L CB -0.313 41.544 42.059 -0.338 0.000 0.966 166 L HN 0.398 nan 8.230 nan 0.000 0.454 167 G N 1.393 110.059 108.800 -0.222 0.000 2.249 167 G HA2 -0.281 3.696 3.960 0.029 0.000 0.273 167 G HA3 -0.281 3.696 3.960 0.029 0.000 0.273 167 G C 0.122 174.939 174.900 -0.140 0.000 1.036 167 G CA 0.036 45.042 45.100 -0.158 0.000 0.824 167 G HN 0.253 nan 8.290 nan 0.000 0.504 168 L N -0.385 120.734 121.223 -0.174 0.000 2.399 168 L HA 0.490 4.847 4.340 0.029 0.000 0.266 168 L C 0.514 177.290 176.870 -0.156 0.000 1.114 168 L CA -0.699 54.035 54.840 -0.177 0.000 0.804 168 L CB 0.831 42.734 42.059 -0.259 0.000 1.146 168 L HN -0.102 nan 8.230 nan 0.000 0.451 169 K N 3.824 124.150 120.400 -0.124 0.000 2.316 169 K HA 0.477 4.815 4.320 0.029 0.000 0.267 169 K C -0.592 175.968 176.600 -0.066 0.000 1.025 169 K CA -0.290 55.953 56.287 -0.074 0.000 0.896 169 K CB 1.576 34.055 32.500 -0.035 0.000 1.124 169 K HN 0.464 nan 8.250 nan 0.000 0.451 170 I N 2.329 122.871 120.570 -0.047 0.000 2.371 170 I HA 0.101 4.288 4.170 0.029 0.000 0.290 170 I C 1.254 177.419 176.117 0.080 0.000 1.028 170 I CA 0.072 61.389 61.300 0.027 0.000 1.345 170 I CB 1.226 39.234 38.000 0.014 0.000 1.407 170 I HN 0.679 nan 8.210 nan 0.000 0.501 171 G N 6.098 114.970 108.800 0.121 0.000 3.365 171 G HA2 0.323 4.300 3.960 0.029 0.000 0.185 171 G HA3 0.323 4.300 3.960 0.029 0.000 0.185 171 G C -0.219 174.765 174.900 0.139 0.000 1.565 171 G CA -0.329 44.841 45.100 0.116 0.000 0.984 171 G HN 0.516 nan 8.290 nan 0.000 0.604 172 F N 0.539 120.557 119.950 0.114 0.000 2.368 172 F HA 0.738 5.282 4.527 0.028 0.000 0.315 172 F C 0.191 176.043 175.800 0.087 0.000 1.145 172 F CA -0.977 57.044 58.000 0.036 0.000 1.095 172 F CB 1.228 40.183 39.000 -0.075 0.000 1.286 172 F HN 0.498 nan 8.300 nan 0.000 0.530 173 S N -0.505 115.311 115.700 0.194 0.000 2.579 173 S HA 0.567 5.055 4.470 0.029 0.000 0.272 173 S C -2.043 172.507 174.600 -0.083 0.000 1.141 173 S CA -1.017 57.147 58.200 -0.061 0.000 0.843 173 S CB 2.056 64.908 63.200 -0.580 0.000 1.122 173 S HN 0.650 nan 8.310 nan 0.000 0.468 174 D N 0.867 121.159 120.400 -0.181 0.000 2.505 174 D HA 0.659 5.317 4.640 0.029 0.000 0.249 174 D C -1.290 174.716 176.300 -0.491 0.000 1.082 174 D CA -0.238 53.569 54.000 -0.321 0.000 0.839 174 D CB 1.750 42.423 40.800 -0.211 0.000 1.317 174 D HN 0.365 nan 8.370 nan 0.000 0.497 175 L N 2.171 123.034 121.223 -0.599 0.000 2.362 175 L HA 0.488 4.845 4.340 0.029 0.000 0.275 175 L C -0.913 175.561 176.870 -0.659 0.000 0.998 175 L CA -0.532 54.025 54.840 -0.472 0.000 0.820 175 L CB 1.118 42.999 42.059 -0.297 0.000 1.270 175 L HN 0.214 nan 8.230 nan 0.000 0.415 176 F N 4.284 124.163 119.950 -0.119 0.000 2.449 176 F HA 0.630 5.175 4.527 0.030 0.000 0.342 176 F C -0.433 175.137 175.800 -0.383 0.000 1.127 176 F CA -0.629 57.249 58.000 -0.203 0.000 0.975 176 F CB 1.345 40.310 39.000 -0.058 0.000 1.146 176 F HN 0.104 nan 8.300 nan 0.000 0.444 177 L N 4.494 125.497 121.223 -0.366 0.000 2.341 177 L HA 0.579 4.936 4.340 0.029 0.000 0.278 177 L C -0.829 175.801 176.870 -0.401 0.000 1.005 177 L CA -0.547 54.122 54.840 -0.286 0.000 0.818 177 L CB 1.453 43.407 42.059 -0.175 0.000 1.259 177 L HN 0.559 nan 8.230 nan 0.000 0.418 178 H N 1.039 120.184 119.070 0.126 0.000 2.821 178 H HA 0.778 5.352 4.556 0.029 0.000 0.373 178 H C -1.100 174.324 175.328 0.160 0.000 1.165 178 H CA -0.947 55.199 56.048 0.164 0.000 1.154 178 H CB 1.827 31.744 29.762 0.259 0.000 1.765 178 H HN 0.213 nan 8.280 nan 0.000 0.549 179 V N 1.349 121.404 119.914 0.234 0.000 2.555 179 V HA 0.830 4.968 4.120 0.029 0.000 0.302 179 V C 0.418 176.590 176.094 0.129 0.000 1.038 179 V CA 0.072 62.471 62.300 0.165 0.000 0.887 179 V CB 1.441 33.327 31.823 0.105 0.000 0.991 179 V HN 1.068 nan 8.190 nan 0.000 0.434 180 G N 3.447 112.305 108.800 0.098 0.000 2.753 180 G HA2 0.473 4.450 3.960 0.029 0.000 0.303 180 G HA3 0.473 4.450 3.960 0.029 0.000 0.303 180 G C -1.619 173.284 174.900 0.005 0.000 1.242 180 G CA -0.575 44.547 45.100 0.038 0.000 0.810 180 G HN 0.483 nan 8.290 nan 0.000 0.515 181 Q N 0.035 119.823 119.800 -0.019 0.000 2.256 181 Q HA 0.507 4.864 4.340 0.029 0.000 0.257 181 Q C -0.333 175.651 176.000 -0.027 0.000 0.936 181 Q CA -0.529 55.253 55.803 -0.034 0.000 0.903 181 Q CB 2.526 31.242 28.738 -0.037 0.000 1.263 181 Q HN 0.366 nan 8.270 nan 0.000 0.440 182 L N 3.014 124.225 121.223 -0.019 0.000 2.485 182 L HA -0.016 4.342 4.340 0.029 0.000 0.275 182 L C 0.636 177.495 176.870 -0.019 0.000 1.207 182 L CA -0.128 54.712 54.840 -0.001 0.000 0.855 182 L CB -0.128 41.940 42.059 0.016 0.000 1.114 182 L HN 0.723 nan 8.230 nan 0.000 0.485 183 N N 1.163 119.851 118.700 -0.021 0.000 2.538 183 N HA 0.131 4.888 4.740 0.029 0.000 0.292 183 N C 0.470 175.956 175.510 -0.041 0.000 1.262 183 N CA -0.588 52.444 53.050 -0.030 0.000 0.976 183 N CB 0.405 38.874 38.487 -0.030 0.000 1.161 183 N HN 0.384 nan 8.380 nan 0.000 0.598 184 E N -0.073 120.097 120.200 -0.050 0.000 2.051 184 E HA -0.236 4.131 4.350 0.029 0.000 0.192 184 E C 1.420 177.949 176.600 -0.118 0.000 0.991 184 E CA 1.760 58.117 56.400 -0.072 0.000 0.799 184 E CB -0.352 29.308 29.700 -0.066 0.000 0.748 184 E HN 0.892 nan 8.360 nan 0.000 0.449 185 E N 0.942 121.068 120.200 -0.124 0.000 2.152 185 E HA -0.152 4.215 4.350 0.029 0.000 0.192 185 E C 1.781 178.220 176.600 -0.269 0.000 0.983 185 E CA 0.893 57.156 56.400 -0.228 0.000 0.818 185 E CB -0.209 29.412 29.700 -0.131 0.000 0.758 185 E HN 0.257 nan 8.360 nan 0.000 0.467 186 E N 1.203 121.308 120.200 -0.159 0.000 2.047 186 E HA -0.141 4.226 4.350 0.029 0.000 0.191 186 E C 2.201 178.750 176.600 -0.085 0.000 0.987 186 E CA 1.196 57.506 56.400 -0.149 0.000 0.799 186 E CB -0.172 29.540 29.700 0.021 0.000 0.752 186 E HN 0.423 nan 8.360 nan 0.000 0.449 187 A N 1.281 124.066 122.820 -0.060 0.000 1.902 187 A HA -0.259 4.078 4.320 0.029 0.000 0.217 187 A C 2.094 179.640 177.584 -0.065 0.000 1.181 187 A CA 1.797 53.815 52.037 -0.033 0.000 0.623 187 A CB -0.455 18.530 19.000 -0.026 0.000 0.818 187 A HN 0.155 nan 8.150 nan 0.000 0.443 188 E N -0.576 119.540 120.200 -0.139 0.000 2.023 188 E HA -0.208 4.159 4.350 0.029 0.000 0.196 188 E C 1.715 178.210 176.600 -0.176 0.000 1.003 188 E CA 1.787 58.072 56.400 -0.193 0.000 0.809 188 E CB -0.628 28.890 29.700 -0.305 0.000 0.755 188 E HN 0.625 nan 8.360 nan 0.000 0.449 189 Y N 0.157 120.336 120.300 -0.202 0.000 2.241 189 Y HA -0.136 4.432 4.550 0.029 0.000 0.286 189 Y C 2.124 177.944 175.900 -0.132 0.000 1.166 189 Y CA 1.290 59.264 58.100 -0.210 0.000 1.203 189 Y CB -0.263 37.916 38.460 -0.469 0.000 0.977 189 Y HN 0.104 nan 8.280 nan 0.000 0.529 190 L N -1.886 119.357 121.223 0.033 0.000 2.529 190 L HA 0.243 4.600 4.340 0.029 0.000 0.223 190 L C 1.522 178.401 176.870 0.015 0.000 1.113 190 L CA 0.601 55.447 54.840 0.011 0.000 0.861 190 L CB -0.296 41.785 42.059 0.036 0.000 1.012 190 L HN 0.331 nan 8.230 nan 0.000 0.461 191 G N 1.040 109.850 108.800 0.016 0.000 2.171 191 G HA2 -0.233 3.744 3.960 0.029 0.000 0.238 191 G HA3 -0.233 3.744 3.960 0.029 0.000 0.238 191 G C -0.217 174.699 174.900 0.027 0.000 1.039 191 G CA 0.047 45.159 45.100 0.021 0.000 0.759 191 G HN 0.219 nan 8.290 nan 0.000 0.501 192 L N -1.338 119.905 121.223 0.033 0.000 2.277 192 L HA 0.718 5.075 4.340 0.029 0.000 0.254 192 L C 0.336 177.229 176.870 0.038 0.000 1.044 192 L CA -1.190 53.687 54.840 0.061 0.000 0.842 192 L CB 1.729 43.860 42.059 0.119 0.000 1.422 192 L HN 0.170 nan 8.230 nan 0.000 0.422 193 E N 0.620 120.849 120.200 0.049 0.000 2.249 193 E HA 0.494 4.861 4.350 0.029 0.000 0.280 193 E C -0.532 176.075 176.600 0.011 0.000 1.016 193 E CA -0.681 55.732 56.400 0.022 0.000 0.830 193 E CB 1.703 31.418 29.700 0.025 0.000 1.081 193 E HN 0.613 nan 8.360 nan 0.000 0.395 194 A N 2.600 125.415 122.820 -0.008 0.000 2.561 194 A HA 0.337 4.674 4.320 0.029 0.000 0.234 194 A C 1.205 178.778 177.584 -0.018 0.000 1.055 194 A CA 0.938 52.965 52.037 -0.017 0.000 0.756 194 A CB -0.361 18.623 19.000 -0.026 0.000 0.986 194 A HN 0.989 nan 8.150 nan 0.000 0.505 195 G N 0.861 109.645 108.800 -0.026 0.000 2.241 195 G HA2 -0.209 3.768 3.960 0.029 0.000 0.244 195 G HA3 -0.209 3.768 3.960 0.029 0.000 0.244 195 G C 0.319 175.186 174.900 -0.055 0.000 0.998 195 G CA 0.249 45.328 45.100 -0.034 0.000 0.621 195 G HN 0.826 nan 8.290 nan 0.000 0.519 196 L N 2.489 123.675 121.223 -0.061 0.000 2.476 196 L HA 0.342 4.699 4.340 0.029 0.000 0.264 196 L C -1.329 175.412 176.870 -0.215 0.000 1.224 196 L CA -1.592 53.161 54.840 -0.144 0.000 0.821 196 L CB 0.206 42.208 42.059 -0.094 0.000 1.101 196 L HN 0.038 nan 8.230 nan 0.000 0.488 197 P HA 0.181 nan 4.420 nan 0.000 0.274 197 P C -1.691 175.511 177.300 -0.163 0.000 1.231 197 P CA -0.389 62.529 63.100 -0.303 0.000 0.790 197 P CB 0.616 32.090 31.700 -0.377 0.000 0.951 198 K N 0.754 121.161 120.400 0.012 0.000 2.527 198 K HA 0.625 4.962 4.320 0.029 0.000 0.260 198 K C -1.398 175.326 176.600 0.207 0.000 0.937 198 K CA -1.217 55.163 56.287 0.156 0.000 0.826 198 K CB 1.138 33.745 32.500 0.177 0.000 1.359 198 K HN 0.126 nan 8.250 nan 0.000 0.434 199 L N 2.664 124.057 121.223 0.284 0.000 2.305 199 L HA 0.379 4.736 4.340 0.029 0.000 0.281 199 L C -1.446 175.653 176.870 0.381 0.000 1.085 199 L CA -0.068 54.942 54.840 0.284 0.000 0.813 199 L CB 0.377 42.571 42.059 0.225 0.000 1.157 199 L HN 0.718 nan 8.230 nan 0.000 0.436 200 Y N 6.087 126.516 120.300 0.215 0.000 2.326 200 Y HA 0.651 5.218 4.550 0.029 0.000 0.331 200 Y C -0.995 175.085 175.900 0.300 0.000 0.962 200 Y CA -1.036 57.191 58.100 0.212 0.000 1.167 200 Y CB 0.965 39.513 38.460 0.146 0.000 1.148 200 Y HN 0.513 nan 8.280 nan 0.000 0.463 201 I N 6.165 126.542 120.570 -0.323 0.000 2.436 201 I HA 0.333 4.521 4.170 0.029 0.000 0.289 201 I C -0.837 175.062 176.117 -0.362 0.000 1.010 201 I CA -0.820 60.359 61.300 -0.201 0.000 1.098 201 I CB 2.000 39.976 38.000 -0.040 0.000 1.266 201 I HN 0.562 nan 8.210 nan 0.000 0.434 202 E N 4.756 124.896 120.200 -0.100 0.000 2.134 202 E HA 0.447 4.814 4.350 0.029 0.000 0.278 202 E C -1.048 175.651 176.600 0.164 0.000 0.959 202 E CA -0.446 55.969 56.400 0.024 0.000 0.783 202 E CB 1.854 31.692 29.700 0.230 0.000 1.095 202 E HN 0.456 nan 8.360 nan 0.000 0.399 203 S N 2.646 118.387 115.700 0.068 0.000 2.500 203 S HA 0.537 5.024 4.470 0.029 0.000 0.301 203 S C -0.585 174.050 174.600 0.058 0.000 1.092 203 S CA -0.693 57.504 58.200 -0.005 0.000 1.030 203 S CB 0.812 64.018 63.200 0.009 0.000 1.031 203 S HN 0.301 nan 8.310 nan 0.000 0.483 204 I N 2.783 123.294 120.570 -0.097 0.000 2.418 204 I HA 0.460 4.648 4.170 0.029 0.000 0.287 204 I C -1.063 174.829 176.117 -0.375 0.000 1.008 204 I CA -0.189 61.054 61.300 -0.094 0.000 1.104 204 I CB 0.763 38.777 38.000 0.024 0.000 1.264 204 I HN 0.468 nan 8.210 nan 0.000 0.438 205 F N 4.432 124.174 119.950 -0.346 0.000 2.450 205 F HA 0.574 5.118 4.527 0.028 0.000 0.332 205 F C 0.233 175.656 175.800 -0.627 0.000 1.093 205 F CA -0.432 57.322 58.000 -0.409 0.000 1.003 205 F CB 1.132 39.826 39.000 -0.511 0.000 1.151 205 F HN 0.403 nan 8.300 nan 0.000 0.474 206 H N 1.741 120.737 119.070 -0.122 0.000 2.622 206 H HA 0.533 5.106 4.556 0.029 0.000 0.363 206 H C -0.444 174.977 175.328 0.155 0.000 1.151 206 H CA -0.874 55.088 56.048 -0.143 0.000 1.184 206 H CB 1.271 30.476 29.762 -0.929 0.000 1.643 206 H HN 0.405 nan 8.280 nan 0.000 0.531 207 L N 0.863 122.273 121.223 0.312 0.000 2.472 207 L HA 0.078 4.435 4.340 0.029 0.000 0.260 207 L C 1.522 178.437 176.870 0.075 0.000 1.209 207 L CA -0.023 54.896 54.840 0.132 0.000 0.817 207 L CB 0.630 42.730 42.059 0.069 0.000 1.106 207 L HN 0.898 nan 8.230 nan 0.000 0.479 208 T N -2.645 111.948 114.554 0.065 0.000 2.977 208 T HA -0.142 4.225 4.350 0.029 0.000 0.271 208 T C 1.269 176.037 174.700 0.113 0.000 1.105 208 T CA 1.070 63.226 62.100 0.094 0.000 1.116 208 T CB -0.531 68.379 68.868 0.069 0.000 0.878 208 T HN 0.741 nan 8.240 nan 0.000 0.509 209 N N 1.772 120.527 118.700 0.092 0.000 2.521 209 N HA 0.150 4.908 4.740 0.029 0.000 0.188 209 N C 1.628 177.223 175.510 0.143 0.000 1.146 209 N CA 0.917 54.028 53.050 0.102 0.000 0.893 209 N CB -0.705 37.827 38.487 0.075 0.000 0.975 209 N HN 0.661 nan 8.380 nan 0.000 0.451 210 G N -0.646 108.253 108.800 0.165 0.000 2.217 210 G HA2 -0.330 3.647 3.960 0.029 0.000 0.246 210 G HA3 -0.330 3.647 3.960 0.029 0.000 0.246 210 G C -0.180 174.855 174.900 0.225 0.000 0.990 210 G CA 0.184 45.415 45.100 0.219 0.000 0.627 210 G HN 0.578 nan 8.290 nan 0.000 0.522 211 Q N 1.711 121.615 119.800 0.173 0.000 2.289 211 Q HA 0.370 4.728 4.340 0.029 0.000 0.273 211 Q C -2.167 173.903 176.000 0.117 0.000 1.029 211 Q CA -1.404 54.495 55.803 0.159 0.000 0.896 211 Q CB 0.816 29.634 28.738 0.135 0.000 1.182 211 Q HN 0.253 nan 8.270 nan 0.000 0.385 212 P HA -0.046 nan 4.420 nan 0.000 0.269 212 P C -0.743 176.574 177.300 0.027 0.000 1.209 212 P CA 0.364 63.285 63.100 -0.299 0.000 0.776 212 P CB 0.307 31.823 31.700 -0.305 0.000 0.876 213 F N -1.007 118.931 119.950 -0.021 0.000 2.912 213 F HA 0.490 5.034 4.527 0.028 0.000 0.357 213 F C -0.502 175.396 175.800 0.164 0.000 1.003 213 F CA -0.313 57.754 58.000 0.112 0.000 1.132 213 F CB 0.380 39.473 39.000 0.155 0.000 1.055 213 F HN 0.070 nan 8.300 nan 0.000 0.572 214 D N 0.505 120.594 120.400 -0.519 0.000 2.855 214 D HA 0.221 4.878 4.640 0.029 0.000 0.241 214 D C -2.055 174.160 176.300 -0.141 0.000 1.277 214 D CA -0.330 53.413 54.000 -0.427 0.000 0.918 214 D CB 1.454 41.959 40.800 -0.493 0.000 1.462 214 D HN 0.124 nan 8.370 nan 0.000 0.559 215 Y N 2.833 123.008 120.300 -0.207 0.000 2.335 215 Y HA 0.640 5.207 4.550 0.029 0.000 0.338 215 Y C -1.261 174.642 175.900 0.005 0.000 0.977 215 Y CA -0.965 57.096 58.100 -0.064 0.000 1.114 215 Y CB 1.678 40.105 38.460 -0.054 0.000 1.182 215 Y HN 0.254 nan 8.280 nan 0.000 0.463 216 S N 6.372 121.819 115.700 -0.422 0.000 2.557 216 S HA 0.626 5.114 4.470 0.029 0.000 0.291 216 S C -1.758 172.556 174.600 -0.478 0.000 1.116 216 S CA -0.860 57.123 58.200 -0.362 0.000 0.992 216 S CB 0.594 63.754 63.200 -0.067 0.000 1.028 216 S HN 0.667 nan 8.310 nan 0.000 0.484 217 K N 4.635 124.794 120.400 -0.402 0.000 2.394 217 K HA 0.584 4.921 4.320 0.029 0.000 0.260 217 K C -1.145 175.303 176.600 -0.253 0.000 0.967 217 K CA -0.474 55.628 56.287 -0.307 0.000 0.855 217 K CB 1.436 33.882 32.500 -0.090 0.000 1.101 217 K HN 0.578 nan 8.250 nan 0.000 0.433 218 I N 1.296 121.685 120.570 -0.300 0.000 2.534 218 I HA 0.199 4.387 4.170 0.029 0.000 0.288 218 I C -0.580 175.448 176.117 -0.148 0.000 1.077 218 I CA -0.746 60.380 61.300 -0.289 0.000 1.051 218 I CB 2.333 40.099 38.000 -0.389 0.000 1.234 218 I HN 0.407 nan 8.210 nan 0.000 0.425 219 S N 4.789 120.457 115.700 -0.054 0.000 2.456 219 S HA 0.567 5.054 4.470 0.029 0.000 0.316 219 S C -0.906 173.685 174.600 -0.015 0.000 1.089 219 S CA -0.454 57.831 58.200 0.140 0.000 1.101 219 S CB 0.615 63.988 63.200 0.289 0.000 0.995 219 S HN 0.277 nan 8.310 nan 0.000 0.468 220 Y N 2.177 122.595 120.300 0.196 0.000 2.352 220 Y HA 0.325 4.893 4.550 0.030 0.000 0.326 220 Y C 0.893 176.907 175.900 0.190 0.000 1.166 220 Y CA -0.806 57.409 58.100 0.192 0.000 1.182 220 Y CB 0.675 39.303 38.460 0.279 0.000 1.216 220 Y HN 0.498 nan 8.280 nan 0.000 0.474 221 N N 2.464 121.345 118.700 0.301 0.000 2.416 221 N HA -0.095 4.662 4.740 0.029 0.000 0.265 221 N C 0.456 176.095 175.510 0.216 0.000 1.195 221 N CA 0.048 53.225 53.050 0.211 0.000 0.943 221 N CB 0.091 38.623 38.487 0.075 0.000 1.115 221 N HN 0.761 nan 8.380 nan 0.000 0.481 222 Y N 2.290 122.662 120.300 0.119 0.000 2.497 222 Y HA 0.063 4.630 4.550 0.029 0.000 0.292 222 Y C 1.070 176.994 175.900 0.040 0.000 1.137 222 Y CA 0.868 59.026 58.100 0.098 0.000 1.285 222 Y CB 0.053 38.570 38.460 0.094 0.000 0.991 222 Y HN 0.505 nan 8.280 nan 0.000 0.556 223 E N -0.082 119.767 120.200 -0.585 0.000 2.385 223 E HA -0.045 4.323 4.350 0.029 0.000 0.194 223 E C 1.082 177.531 176.600 -0.252 0.000 1.013 223 E CA 0.344 56.428 56.400 -0.526 0.000 0.866 223 E CB 0.145 29.533 29.700 -0.520 0.000 0.832 223 E HN 0.569 nan 8.360 nan 0.000 0.500 224 Q N -0.222 119.475 119.800 -0.171 0.000 2.127 224 Q HA 0.140 4.497 4.340 0.029 0.000 0.222 224 Q C -0.141 175.749 176.000 -0.183 0.000 0.794 224 Q CA 0.117 55.836 55.803 -0.141 0.000 1.010 224 Q CB 1.690 30.375 28.738 -0.089 0.000 1.170 224 Q HN 0.078 nan 8.270 nan 0.000 0.479 225 S N 0.775 116.350 115.700 -0.209 0.000 2.549 225 S HA 0.777 5.264 4.470 0.029 0.000 0.280 225 S C -0.766 173.527 174.600 -0.512 0.000 1.109 225 S CA -0.728 57.213 58.200 -0.432 0.000 0.905 225 S CB 2.255 65.247 63.200 -0.347 0.000 1.081 225 S HN 0.149 nan 8.310 nan 0.000 0.477 226 Q N 0.620 119.888 119.800 -0.886 0.000 2.479 226 Q HA 0.663 5.021 4.340 0.029 0.000 0.276 226 Q C -2.004 173.586 176.000 -0.682 0.000 0.989 226 Q CA -0.880 54.568 55.803 -0.592 0.000 0.864 226 Q CB 0.847 29.346 28.738 -0.397 0.000 1.444 226 Q HN 0.590 nan 8.270 nan 0.000 0.388 227 F N 0.320 120.378 119.950 0.179 0.000 2.577 227 F HA 0.760 5.304 4.527 0.029 0.000 0.318 227 F C -0.517 175.352 175.800 0.115 0.000 1.065 227 F CA -1.160 56.909 58.000 0.116 0.000 0.929 227 F CB 2.320 41.298 39.000 -0.037 0.000 1.237 227 F HN 0.429 nan 8.300 nan 0.000 0.468 228 V N 3.352 123.387 119.914 0.201 0.000 2.604 228 V HA 0.880 5.017 4.120 0.029 0.000 0.305 228 V C -1.771 174.338 176.094 0.025 0.000 1.043 228 V CA -0.673 61.603 62.300 -0.040 0.000 0.888 228 V CB 1.993 33.638 31.823 -0.298 0.000 0.995 228 V HN 0.675 nan 8.190 nan 0.000 0.429 229 V N 6.207 126.101 119.914 -0.032 0.000 2.841 229 V HA 0.657 4.794 4.120 0.029 0.000 0.310 229 V C -0.858 175.215 176.094 -0.035 0.000 1.090 229 V CA -0.313 61.980 62.300 -0.011 0.000 0.930 229 V CB 2.363 34.178 31.823 -0.012 0.000 1.014 229 V HN 1.058 nan 8.190 nan 0.000 0.425 230 Q N 3.349 123.145 119.800 -0.007 0.000 2.342 230 Q HA 0.846 5.204 4.340 0.029 0.000 0.267 230 Q C -0.737 175.259 176.000 -0.006 0.000 1.038 230 Q CA -0.512 55.288 55.803 -0.005 0.000 0.832 230 Q CB 2.309 31.066 28.738 0.032 0.000 1.323 230 Q HN 1.047 nan 8.270 nan 0.000 0.448 231 A N 2.575 125.385 122.820 -0.016 0.000 2.356 231 A HA 0.652 4.989 4.320 0.029 0.000 0.323 231 A C -0.805 176.773 177.584 -0.011 0.000 1.119 231 A CA -0.780 51.246 52.037 -0.017 0.000 0.790 231 A CB 1.037 20.020 19.000 -0.029 0.000 1.273 231 A HN 0.774 nan 8.150 nan 0.000 0.452 232 N N 0.138 118.835 118.700 -0.005 0.000 2.502 232 N HA 0.392 5.150 4.740 0.029 0.000 0.280 232 N C 0.229 175.734 175.510 -0.008 0.000 1.223 232 N CA -0.454 52.598 53.050 0.003 0.000 0.966 232 N CB 0.953 39.452 38.487 0.020 0.000 1.203 232 N HN 0.624 nan 8.380 nan 0.000 0.565 233 S N 0.000 115.700 115.700 -0.001 0.000 2.498 233 S HA 0.000 4.487 4.470 0.029 0.000 0.327 233 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 233 S CB 0.000 63.203 63.200 0.005 0.000 0.593 233 S HN 0.000 nan 8.310 nan 0.000 0.517