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 2hyp_1_A DATA FIRST_RESID 10 DATA SEQUENCE PRPDYVLLHI SDTHLIGGDX XXXXXXDADD RLGELLEQLN QSGLRPDAIV DATA SEQUENCE FTGDLAAKGE PAAYRKLRGL VEPFAAQLGA ELVWVMGNHD DRAELRKFLL DATA SEQUENCE DEAPSMAPLD RVCMIDGLRI IVLDTSVPGH HHGEIRASQL GWLAEELATP DATA SEQUENCE APDGTILALH HPPIPSVLDM AVTVELRDQA ALGRVLRGTD VRAILAGHLH DATA SEQUENCE YSTNATFVGI PVSVASATCX XXXXXXXXXX XXXXXXXXGC NLVHVYPDTV DATA SEQUENCE VHSVIP 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.432 177.300 0.220 0.000 1.155 10 P CA 0.000 63.179 63.100 0.132 0.000 0.800 10 P CB 0.000 31.758 31.700 0.097 0.000 0.726 11 R N 3.501 124.078 120.500 0.128 0.000 2.347 11 R HA 0.376 4.759 4.340 0.071 0.000 0.304 11 R C -1.922 174.367 176.300 -0.017 0.000 1.072 11 R CA -1.186 54.948 56.100 0.057 0.000 0.980 11 R CB 0.560 30.857 30.300 -0.006 0.000 0.986 11 R HN 0.396 nan 8.270 nan 0.000 0.448 12 P HA 0.060 nan 4.420 nan 0.000 0.272 12 P C -0.135 176.930 177.300 -0.391 0.000 1.230 12 P CA -0.357 62.336 63.100 -0.678 0.000 0.788 12 P CB 0.875 32.140 31.700 -0.725 0.000 0.949 13 D N -0.467 119.688 120.400 -0.409 0.000 2.123 13 D HA -0.052 4.631 4.640 0.071 0.000 0.200 13 D C 0.139 175.905 176.300 -0.891 0.000 0.976 13 D CA 1.859 55.516 54.000 -0.572 0.000 0.831 13 D CB -0.172 40.342 40.800 -0.477 0.000 0.974 13 D HN 0.460 nan 8.370 nan 0.000 0.469 14 Y N -1.231 118.960 120.300 -0.183 0.000 2.534 14 Y HA 0.455 5.045 4.550 0.067 0.000 0.345 14 Y C -0.486 175.272 175.900 -0.237 0.000 1.031 14 Y CA -1.114 56.885 58.100 -0.168 0.000 1.022 14 Y CB 2.201 40.585 38.460 -0.126 0.000 1.292 14 Y HN -0.437 nan 8.280 nan 0.000 0.459 15 V N 4.205 124.071 119.914 -0.080 0.000 2.540 15 V HA 0.522 4.685 4.120 0.071 0.000 0.302 15 V C -0.983 175.026 176.094 -0.142 0.000 1.035 15 V CA -0.649 61.509 62.300 -0.238 0.000 0.873 15 V CB 1.566 33.190 31.823 -0.331 0.000 0.992 15 V HN 0.456 nan 8.190 nan 0.000 0.428 16 L N 4.845 125.976 121.223 -0.153 0.000 2.370 16 L HA 0.632 5.015 4.340 0.071 0.000 0.266 16 L C -0.687 176.143 176.870 -0.068 0.000 1.002 16 L CA -0.539 54.247 54.840 -0.090 0.000 0.818 16 L CB 1.831 43.848 42.059 -0.070 0.000 1.325 16 L HN 0.433 nan 8.230 nan 0.000 0.418 17 L N 2.581 123.777 121.223 -0.045 0.000 2.296 17 L HA 0.392 4.775 4.340 0.071 0.000 0.286 17 L C -0.442 176.419 176.870 -0.014 0.000 1.023 17 L CA -0.035 54.790 54.840 -0.025 0.000 0.812 17 L CB 0.780 42.828 42.059 -0.018 0.000 1.223 17 L HN 0.597 nan 8.230 nan 0.000 0.421 18 H N 5.690 124.697 119.070 -0.105 0.000 2.638 18 H HA 0.538 5.133 4.556 0.064 0.000 0.303 18 H C -1.028 174.200 175.328 -0.167 0.000 1.034 18 H CA -0.667 55.312 56.048 -0.114 0.000 1.225 18 H CB 0.759 30.513 29.762 -0.014 0.000 1.394 18 H HN 0.535 nan 8.280 nan 0.000 0.477 19 I N 3.200 123.657 120.570 -0.188 0.000 2.603 19 I HA 0.315 4.528 4.170 0.071 0.000 0.300 19 I C -0.178 175.865 176.117 -0.124 0.000 1.017 19 I CA -0.623 60.480 61.300 -0.329 0.000 1.098 19 I CB 2.123 39.724 38.000 -0.666 0.000 1.279 19 I HN 0.418 nan 8.210 nan 0.000 0.437 20 S N 1.893 117.566 115.700 -0.046 0.000 2.570 20 S HA 0.354 4.866 4.470 0.071 0.000 0.270 20 S C -1.559 173.106 174.600 0.109 0.000 1.149 20 S CA -0.545 57.719 58.200 0.107 0.000 0.837 20 S CB 1.175 64.410 63.200 0.060 0.000 1.124 20 S HN 0.786 nan 8.310 nan 0.000 0.465 21 D N 1.164 121.694 120.400 0.215 0.000 2.735 21 D HA -0.144 4.539 4.640 0.071 0.000 0.235 21 D C 1.160 177.620 176.300 0.266 0.000 1.175 21 D CA 1.284 55.439 54.000 0.258 0.000 0.683 21 D CB -1.158 39.621 40.800 -0.034 0.000 1.008 21 D HN 0.603 nan 8.370 nan 0.000 0.416 22 T N -3.766 110.944 114.554 0.261 0.000 2.857 22 T HA -0.214 4.179 4.350 0.071 0.000 0.266 22 T C 0.924 175.747 174.700 0.204 0.000 1.048 22 T CA 1.045 63.266 62.100 0.201 0.000 1.139 22 T CB -0.133 68.863 68.868 0.214 0.000 0.874 22 T HN 0.629 nan 8.240 nan 0.000 0.455 23 H N 1.483 120.558 119.070 0.008 0.000 2.677 23 H HA -0.093 4.505 4.556 0.070 0.000 0.321 23 H C -0.493 174.787 175.328 -0.080 0.000 1.171 23 H CA 0.154 56.173 56.048 -0.048 0.000 1.139 23 H CB -1.922 27.815 29.762 -0.042 0.000 1.515 23 H HN 0.465 nan 8.280 nan 0.000 0.423 24 L N 1.370 122.562 121.223 -0.052 0.000 2.417 24 L HA 0.342 4.725 4.340 0.071 0.000 0.268 24 L C 1.529 178.313 176.870 -0.143 0.000 1.158 24 L CA -0.014 54.772 54.840 -0.091 0.000 0.819 24 L CB 0.767 42.752 42.059 -0.123 0.000 1.112 24 L HN 0.262 nan 8.230 nan 0.000 0.458 25 I N -1.485 119.016 120.570 -0.115 0.000 3.654 25 I HA 0.604 4.816 4.170 0.071 0.000 0.278 25 I C 1.320 177.357 176.117 -0.133 0.000 1.193 25 I CA -0.627 60.599 61.300 -0.122 0.000 1.087 25 I CB 0.908 38.861 38.000 -0.078 0.000 1.372 25 I HN 0.498 nan 8.210 nan 0.000 0.507 26 G N 0.019 108.749 108.800 -0.116 0.000 2.453 26 G HA2 0.339 4.342 3.960 0.071 0.000 0.215 26 G HA3 0.339 4.342 3.960 0.071 0.000 0.215 26 G C 0.741 175.587 174.900 -0.090 0.000 1.201 26 G CA 0.623 45.656 45.100 -0.112 0.000 0.784 26 G HN 1.572 nan 8.290 nan 0.000 0.545 27 G N -0.814 107.945 108.800 -0.069 0.000 2.661 27 G HA2 0.357 4.359 3.960 0.071 0.000 0.262 27 G HA3 0.357 4.359 3.960 0.071 0.000 0.262 27 G C -1.792 173.083 174.900 -0.042 0.000 1.310 27 G CA 0.012 45.080 45.100 -0.054 0.000 1.160 27 G HN 0.454 nan 8.290 nan 0.000 0.598 37 A N 1.151 123.967 122.820 -0.007 0.000 2.067 37 A HA -0.144 4.219 4.320 0.071 0.000 0.219 37 A C 1.570 179.155 177.584 0.002 0.000 1.158 37 A CA 1.902 53.941 52.037 0.004 0.000 0.661 37 A CB -0.438 18.576 19.000 0.024 0.000 0.801 37 A HN 0.579 nan 8.150 nan 0.000 0.452 38 D N 0.173 120.568 120.400 -0.008 0.000 2.084 38 D HA -0.134 4.548 4.640 0.071 0.000 0.194 38 D C 1.470 177.765 176.300 -0.007 0.000 0.990 38 D CA 1.373 55.367 54.000 -0.011 0.000 0.826 38 D CB -0.139 40.650 40.800 -0.019 0.000 0.971 38 D HN 0.358 nan 8.370 nan 0.000 0.453 39 D N -0.462 119.933 120.400 -0.009 0.000 2.144 39 D HA -0.087 4.596 4.640 0.071 0.000 0.200 39 D C 2.197 178.492 176.300 -0.009 0.000 0.978 39 D CA 0.457 54.452 54.000 -0.008 0.000 0.833 39 D CB 0.126 40.921 40.800 -0.008 0.000 0.961 39 D HN 0.149 nan 8.370 nan 0.000 0.470 40 R N 0.547 121.042 120.500 -0.008 0.000 2.091 40 R HA -0.137 4.246 4.340 0.071 0.000 0.238 40 R C 2.318 178.611 176.300 -0.012 0.000 1.136 40 R CA 0.484 56.578 56.100 -0.010 0.000 0.959 40 R CB -0.914 29.381 30.300 -0.010 0.000 0.856 40 R HN 0.242 nan 8.270 nan 0.000 0.437 41 L N 0.402 121.623 121.223 -0.003 0.000 2.131 41 L HA 0.078 4.461 4.340 0.071 0.000 0.206 41 L C 2.157 179.005 176.870 -0.037 0.000 1.087 41 L CA 1.953 56.792 54.840 -0.002 0.000 0.767 41 L CB -0.985 41.098 42.059 0.039 0.000 0.917 41 L HN 0.177 nan 8.230 nan 0.000 0.441 42 G N -0.860 107.923 108.800 -0.028 0.000 2.459 42 G HA2 -0.285 3.718 3.960 0.071 0.000 0.217 42 G HA3 -0.285 3.718 3.960 0.071 0.000 0.217 42 G C 1.449 176.325 174.900 -0.041 0.000 1.183 42 G CA 0.877 45.957 45.100 -0.034 0.000 0.776 42 G HN 0.521 nan 8.290 nan 0.000 0.552 43 E N -0.392 119.792 120.200 -0.027 0.000 2.118 43 E HA -0.116 4.277 4.350 0.071 0.000 0.195 43 E C 2.395 178.976 176.600 -0.032 0.000 0.992 43 E CA 0.740 57.128 56.400 -0.021 0.000 0.804 43 E CB -0.146 29.546 29.700 -0.013 0.000 0.741 43 E HN 0.357 nan 8.360 nan 0.000 0.458 44 L N 0.887 122.078 121.223 -0.053 0.000 2.005 44 L HA -0.156 4.227 4.340 0.071 0.000 0.207 44 L C 2.056 178.853 176.870 -0.122 0.000 1.072 44 L CA 1.530 56.328 54.840 -0.070 0.000 0.744 44 L CB -0.360 41.655 42.059 -0.074 0.000 0.895 44 L HN 0.105 nan 8.230 nan 0.000 0.433 45 L N -0.601 120.481 121.223 -0.236 0.000 2.042 45 L HA -0.204 4.178 4.340 0.071 0.000 0.210 45 L C 2.588 179.389 176.870 -0.115 0.000 1.076 45 L CA 1.493 56.037 54.840 -0.493 0.000 0.749 45 L CB -0.688 40.981 42.059 -0.651 0.000 0.893 45 L HN 0.357 nan 8.230 nan 0.000 0.432 46 E N 0.371 120.551 120.200 -0.034 0.000 2.077 46 E HA -0.230 4.163 4.350 0.071 0.000 0.193 46 E C 2.178 178.817 176.600 0.065 0.000 0.989 46 E CA 1.445 57.873 56.400 0.046 0.000 0.800 46 E CB -0.060 29.655 29.700 0.026 0.000 0.746 46 E HN 0.360 nan 8.360 nan 0.000 0.452 47 Q N -0.301 119.521 119.800 0.036 0.000 2.030 47 Q HA -0.150 4.233 4.340 0.071 0.000 0.204 47 Q C 2.389 178.436 176.000 0.078 0.000 0.986 47 Q CA 1.818 57.648 55.803 0.044 0.000 0.843 47 Q CB -0.222 28.529 28.738 0.023 0.000 0.904 47 Q HN 0.342 nan 8.270 nan 0.000 0.420 48 L N 0.754 122.041 121.223 0.106 0.000 2.191 48 L HA -0.182 4.200 4.340 0.071 0.000 0.212 48 L C 2.265 179.269 176.870 0.223 0.000 1.103 48 L CA 0.736 55.680 54.840 0.173 0.000 0.769 48 L CB -0.533 41.673 42.059 0.244 0.000 0.908 48 L HN 0.355 nan 8.230 nan 0.000 0.438 49 N N 0.048 118.917 118.700 0.283 0.000 2.270 49 N HA -0.174 4.608 4.740 0.071 0.000 0.181 49 N C 1.703 177.279 175.510 0.109 0.000 1.016 49 N CA 0.954 54.136 53.050 0.219 0.000 0.870 49 N CB 0.197 38.848 38.487 0.273 0.000 0.979 49 N HN 0.518 nan 8.380 nan 0.000 0.431 50 Q N -0.202 119.655 119.800 0.095 0.000 2.424 50 Q HA 0.028 4.410 4.340 0.071 0.000 0.204 50 Q C 1.937 177.967 176.000 0.051 0.000 0.933 50 Q CA 0.590 56.430 55.803 0.061 0.000 0.929 50 Q CB 0.345 29.114 28.738 0.052 0.000 1.037 50 Q HN 0.383 nan 8.270 nan 0.000 0.511 51 S N -0.779 114.957 115.700 0.060 0.000 2.453 51 S HA 0.034 4.546 4.470 0.071 0.000 0.231 51 S C 1.604 176.228 174.600 0.041 0.000 1.005 51 S CA 0.667 58.897 58.200 0.050 0.000 0.949 51 S CB 0.019 63.254 63.200 0.058 0.000 0.774 51 S HN 0.483 nan 8.310 nan 0.000 0.510 52 G N 0.833 109.656 108.800 0.037 0.000 2.143 52 G HA2 -0.221 3.781 3.960 0.071 0.000 0.249 52 G HA3 -0.221 3.781 3.960 0.071 0.000 0.249 52 G C -0.049 174.857 174.900 0.011 0.000 0.981 52 G CA 0.160 45.272 45.100 0.019 0.000 0.665 52 G HN 0.549 nan 8.290 nan 0.000 0.528 53 L N 0.322 121.556 121.223 0.019 0.000 2.485 53 L HA 0.382 4.764 4.340 0.071 0.000 0.275 53 L C 0.894 177.743 176.870 -0.036 0.000 1.207 53 L CA -0.026 54.817 54.840 0.004 0.000 0.855 53 L CB 0.398 42.472 42.059 0.024 0.000 1.114 53 L HN 0.039 nan 8.230 nan 0.000 0.485 54 R N 3.002 123.471 120.500 -0.050 0.000 2.585 54 R HA 0.338 4.721 4.340 0.071 0.000 0.278 54 R C -2.462 173.788 176.300 -0.082 0.000 1.663 54 R CA -1.572 54.483 56.100 -0.075 0.000 1.592 54 R CB 0.657 30.922 30.300 -0.060 0.000 1.200 54 R HN 0.369 nan 8.270 nan 0.000 0.611 55 P HA 0.217 nan 4.420 nan 0.000 0.277 55 P C 0.084 177.340 177.300 -0.072 0.000 1.240 55 P CA -0.331 62.716 63.100 -0.089 0.000 0.798 55 P CB 1.528 33.181 31.700 -0.079 0.000 0.979 56 D N -0.037 120.334 120.400 -0.048 0.000 2.149 56 D HA 0.065 4.747 4.640 0.071 0.000 0.201 56 D C 0.628 176.903 176.300 -0.042 0.000 0.972 56 D CA 1.239 55.228 54.000 -0.019 0.000 0.835 56 D CB 0.364 41.195 40.800 0.052 0.000 0.966 56 D HN 0.504 nan 8.370 nan 0.000 0.476 57 A N 0.037 122.823 122.820 -0.056 0.000 2.587 57 A HA 0.649 5.011 4.320 0.071 0.000 0.293 57 A C -1.335 176.211 177.584 -0.064 0.000 1.087 57 A CA -0.591 51.407 52.037 -0.065 0.000 0.692 57 A CB 1.540 20.495 19.000 -0.075 0.000 1.291 57 A HN 0.014 nan 8.150 nan 0.000 0.407 58 I N 1.589 122.121 120.570 -0.063 0.000 2.411 58 I HA 0.388 4.601 4.170 0.071 0.000 0.284 58 I C -0.895 175.160 176.117 -0.103 0.000 1.012 58 I CA -0.762 60.496 61.300 -0.070 0.000 1.119 58 I CB 1.828 39.850 38.000 0.036 0.000 1.261 58 I HN 0.297 nan 8.210 nan 0.000 0.448 59 V N 6.559 126.397 119.914 -0.127 0.000 2.370 59 V HA 0.364 4.527 4.120 0.071 0.000 0.279 59 V C -0.482 175.570 176.094 -0.071 0.000 1.029 59 V CA -0.420 61.844 62.300 -0.059 0.000 0.870 59 V CB 1.123 32.908 31.823 -0.064 0.000 0.984 59 V HN 0.394 nan 8.190 nan 0.000 0.451 60 F N 2.837 122.808 119.950 0.035 0.000 2.308 60 F HA 0.300 4.872 4.527 0.075 0.000 0.370 60 F C 1.276 177.213 175.800 0.228 0.000 1.100 60 F CA -0.602 57.501 58.000 0.171 0.000 1.108 60 F CB 1.636 40.796 39.000 0.266 0.000 1.293 60 F HN 0.553 nan 8.300 nan 0.000 0.478 61 T N 0.834 115.611 114.554 0.371 0.000 3.467 61 T HA 0.546 4.939 4.350 0.071 0.000 0.232 61 T C 0.616 175.573 174.700 0.428 0.000 0.876 61 T CA 0.014 62.316 62.100 0.335 0.000 0.939 61 T CB -0.665 68.384 68.868 0.301 0.000 1.165 61 T HN 1.005 nan 8.240 nan 0.000 0.615 62 G N 1.235 110.260 108.800 0.376 0.000 2.661 62 G HA2 0.078 4.081 3.960 0.071 0.000 0.685 62 G HA3 0.078 4.081 3.960 0.071 0.000 0.685 62 G C -0.592 174.397 174.900 0.148 0.000 1.298 62 G CA -0.496 44.724 45.100 0.199 0.000 0.855 62 G HN 0.413 nan 8.290 nan 0.000 0.560 63 D N -0.957 119.377 120.400 -0.110 0.000 2.697 63 D HA -0.163 4.520 4.640 0.071 0.000 0.238 63 D C 1.809 178.070 176.300 -0.065 0.000 1.152 63 D CA 1.288 55.242 54.000 -0.077 0.000 0.666 63 D CB -1.033 39.828 40.800 0.102 0.000 1.037 63 D HN 0.682 nan 8.370 nan 0.000 0.423 64 L N -1.240 119.995 121.223 0.021 0.000 2.072 64 L HA 0.052 4.435 4.340 0.071 0.000 0.205 64 L C 1.440 178.238 176.870 -0.121 0.000 1.079 64 L CA 1.479 56.346 54.840 0.045 0.000 0.752 64 L CB -0.191 41.933 42.059 0.108 0.000 0.906 64 L HN 0.271 nan 8.230 nan 0.000 0.436 65 A N -0.943 121.738 122.820 -0.232 0.000 2.342 65 A HA 0.679 5.041 4.320 0.071 0.000 0.323 65 A C 0.758 178.158 177.584 -0.307 0.000 1.125 65 A CA 0.039 51.834 52.037 -0.402 0.000 0.785 65 A CB 1.406 19.880 19.000 -0.876 0.000 1.221 65 A HN 0.150 nan 8.150 nan 0.000 0.463 66 A N 1.716 124.372 122.820 -0.274 0.000 1.930 66 A HA 0.015 4.378 4.320 0.071 0.000 0.217 66 A C 1.403 178.905 177.584 -0.137 0.000 1.175 66 A CA 1.654 53.530 52.037 -0.268 0.000 0.627 66 A CB -0.163 18.778 19.000 -0.099 0.000 0.815 66 A HN 0.723 nan 8.150 nan 0.000 0.443 67 K N -1.750 118.590 120.400 -0.100 0.000 2.506 67 K HA 0.338 4.701 4.320 0.071 0.000 0.204 67 K C 0.638 177.215 176.600 -0.039 0.000 1.045 67 K CA 0.340 56.615 56.287 -0.020 0.000 1.074 67 K CB 0.569 33.050 32.500 -0.030 0.000 0.842 67 K HN 0.492 nan 8.250 nan 0.000 0.514 68 G N 2.151 110.896 108.800 -0.091 0.000 2.296 68 G HA2 -0.327 3.675 3.960 0.071 0.000 0.282 68 G HA3 -0.327 3.675 3.960 0.071 0.000 0.282 68 G C -0.498 174.376 174.900 -0.044 0.000 1.014 68 G CA 0.335 45.419 45.100 -0.027 0.000 0.812 68 G HN 0.444 nan 8.290 nan 0.000 0.508 69 E N 0.142 120.208 120.200 -0.225 0.000 2.360 69 E HA 0.237 4.629 4.350 0.071 0.000 0.269 69 E C -1.171 175.284 176.600 -0.241 0.000 1.022 69 E CA -1.647 54.639 56.400 -0.191 0.000 0.887 69 E CB 0.894 30.474 29.700 -0.199 0.000 0.990 69 E HN 0.101 nan 8.360 nan 0.000 0.426 70 P HA -0.296 nan 4.420 nan 0.000 0.216 70 P C 1.023 178.006 177.300 -0.528 0.000 1.154 70 P CA 1.768 64.529 63.100 -0.566 0.000 0.865 70 P CB 0.145 31.234 31.700 -1.017 0.000 0.789 71 A N -0.446 122.141 122.820 -0.388 0.000 1.972 71 A HA -0.083 4.280 4.320 0.071 0.000 0.219 71 A C 2.296 179.741 177.584 -0.231 0.000 1.169 71 A CA 1.971 53.844 52.037 -0.273 0.000 0.635 71 A CB -1.472 17.407 19.000 -0.202 0.000 0.810 71 A HN 0.214 nan 8.150 nan 0.000 0.446 72 A N -1.368 121.272 122.820 -0.301 0.000 1.929 72 A HA 0.020 4.383 4.320 0.071 0.000 0.216 72 A C 2.039 179.414 177.584 -0.348 0.000 1.176 72 A CA 1.388 53.219 52.037 -0.343 0.000 0.628 72 A CB -0.686 18.038 19.000 -0.459 0.000 0.816 72 A HN 0.543 nan 8.150 nan 0.000 0.444 73 Y N -0.051 120.138 120.300 -0.185 0.000 2.200 73 Y HA -0.093 4.499 4.550 0.070 0.000 0.290 73 Y C 2.592 178.398 175.900 -0.157 0.000 1.137 73 Y CA 1.353 59.334 58.100 -0.199 0.000 1.163 73 Y CB -0.439 37.934 38.460 -0.144 0.000 0.988 73 Y HN 0.207 nan 8.280 nan 0.000 0.518 74 R N 0.207 120.726 120.500 0.031 0.000 2.081 74 R HA -0.181 4.202 4.340 0.071 0.000 0.235 74 R C 2.282 178.573 176.300 -0.014 0.000 1.131 74 R CA 1.554 57.669 56.100 0.024 0.000 0.960 74 R CB -0.251 30.052 30.300 0.004 0.000 0.856 74 R HN 0.283 nan 8.270 nan 0.000 0.436 75 K N 0.712 121.078 120.400 -0.056 0.000 2.025 75 K HA -0.157 4.206 4.320 0.071 0.000 0.207 75 K C 2.093 178.668 176.600 -0.041 0.000 1.049 75 K CA 1.045 57.301 56.287 -0.052 0.000 0.933 75 K CB -0.116 32.336 32.500 -0.080 0.000 0.714 75 K HN 0.002 nan 8.250 nan 0.000 0.438 76 L N 1.729 122.905 121.223 -0.078 0.000 2.017 76 L HA -0.167 4.216 4.340 0.071 0.000 0.208 76 L C 2.394 179.245 176.870 -0.031 0.000 1.073 76 L CA 1.700 56.490 54.840 -0.083 0.000 0.745 76 L CB -0.559 41.384 42.059 -0.194 0.000 0.894 76 L HN 0.119 nan 8.230 nan 0.000 0.432 77 R N -0.850 119.617 120.500 -0.054 0.000 2.105 77 R HA -0.140 4.243 4.340 0.071 0.000 0.239 77 R C 2.108 178.461 176.300 0.089 0.000 1.135 77 R CA 1.359 57.477 56.100 0.030 0.000 0.967 77 R CB -0.696 29.605 30.300 0.001 0.000 0.861 77 R HN 0.587 nan 8.270 nan 0.000 0.442 78 G N 0.159 108.993 108.800 0.056 0.000 2.448 78 G HA2 -0.168 3.835 3.960 0.071 0.000 0.218 78 G HA3 -0.168 3.835 3.960 0.071 0.000 0.218 78 G C 1.362 176.309 174.900 0.078 0.000 1.135 78 G CA 0.203 45.341 45.100 0.062 0.000 0.784 78 G HN 0.211 nan 8.290 nan 0.000 0.543 79 L N -0.096 121.172 121.223 0.075 0.000 2.162 79 L HA 0.050 4.433 4.340 0.071 0.000 0.205 79 L C 2.741 179.696 176.870 0.140 0.000 1.086 79 L CA 0.293 55.182 54.840 0.082 0.000 0.778 79 L CB 0.007 42.094 42.059 0.047 0.000 0.928 79 L HN 0.099 nan 8.230 nan 0.000 0.446 80 V N -0.969 119.060 119.914 0.191 0.000 2.575 80 V HA -0.090 4.073 4.120 0.071 0.000 0.242 80 V C 2.186 178.479 176.094 0.331 0.000 1.045 80 V CA 0.954 63.431 62.300 0.295 0.000 1.065 80 V CB -0.163 31.869 31.823 0.349 0.000 0.717 80 V HN 0.341 nan 8.190 nan 0.000 0.467 81 E N 0.491 120.848 120.200 0.263 0.000 2.058 81 E HA -0.200 4.193 4.350 0.071 0.000 0.194 81 E C -0.260 176.439 176.600 0.165 0.000 0.997 81 E CA 1.784 58.309 56.400 0.208 0.000 0.801 81 E CB -1.129 28.676 29.700 0.175 0.000 0.746 81 E HN 0.534 nan 8.360 nan 0.000 0.450 82 P HA -0.171 nan 4.420 nan 0.000 0.216 82 P C 1.219 178.614 177.300 0.159 0.000 1.150 82 P CA 0.927 64.107 63.100 0.134 0.000 0.837 82 P CB -0.114 31.662 31.700 0.126 0.000 0.786 83 F N 1.031 121.023 119.950 0.069 0.000 2.069 83 F HA -0.192 4.377 4.527 0.069 0.000 0.298 83 F C 2.193 178.025 175.800 0.055 0.000 1.113 83 F CA 1.833 59.873 58.000 0.066 0.000 1.214 83 F CB -0.955 38.099 39.000 0.090 0.000 0.978 83 F HN -0.126 nan 8.300 nan 0.000 0.474 84 A N 0.428 123.279 122.820 0.051 0.000 1.898 84 A HA -0.020 4.343 4.320 0.071 0.000 0.216 84 A C 2.397 179.925 177.584 -0.094 0.000 1.181 84 A CA 1.751 53.742 52.037 -0.076 0.000 0.620 84 A CB -1.608 17.428 19.000 0.060 0.000 0.819 84 A HN 0.542 nan 8.150 nan 0.000 0.442 85 A N -1.351 121.456 122.820 -0.022 0.000 1.933 85 A HA -0.198 4.165 4.320 0.071 0.000 0.218 85 A C 2.172 179.727 177.584 -0.048 0.000 1.175 85 A CA 1.708 53.733 52.037 -0.019 0.000 0.628 85 A CB -0.473 18.537 19.000 0.017 0.000 0.814 85 A HN 0.505 nan 8.150 nan 0.000 0.444 86 Q N -0.286 119.474 119.800 -0.067 0.000 2.167 86 Q HA -0.043 4.340 4.340 0.071 0.000 0.202 86 Q C 1.779 177.707 176.000 -0.119 0.000 0.970 86 Q CA 1.189 56.947 55.803 -0.075 0.000 0.855 86 Q CB -0.149 28.553 28.738 -0.060 0.000 0.911 86 Q HN 0.726 nan 8.270 nan 0.000 0.438 87 L N -1.268 119.836 121.223 -0.198 0.000 2.509 87 L HA 0.136 4.519 4.340 0.071 0.000 0.222 87 L C 1.303 178.094 176.870 -0.132 0.000 1.123 87 L CA 0.507 55.223 54.840 -0.206 0.000 0.856 87 L CB -0.083 41.766 42.059 -0.351 0.000 0.985 87 L HN 0.329 nan 8.230 nan 0.000 0.456 88 G N 0.753 109.492 108.800 -0.102 0.000 2.179 88 G HA2 -0.291 3.712 3.960 0.071 0.000 0.257 88 G HA3 -0.291 3.712 3.960 0.071 0.000 0.257 88 G C 0.334 175.195 174.900 -0.065 0.000 1.010 88 G CA 0.250 45.311 45.100 -0.065 0.000 0.736 88 G HN 0.508 nan 8.290 nan 0.000 0.513 89 A N -0.512 122.254 122.820 -0.090 0.000 2.327 89 A HA 0.730 5.092 4.320 0.071 0.000 0.283 89 A C 0.356 177.906 177.584 -0.057 0.000 1.127 89 A CA 0.185 52.174 52.037 -0.079 0.000 0.810 89 A CB 0.728 19.663 19.000 -0.108 0.000 1.066 89 A HN 0.661 nan 8.150 nan 0.000 0.492 90 E N 1.213 121.383 120.200 -0.051 0.000 2.338 90 E HA 0.388 4.781 4.350 0.071 0.000 0.272 90 E C -1.035 175.518 176.600 -0.078 0.000 1.029 90 E CA 0.120 56.490 56.400 -0.050 0.000 0.872 90 E CB 0.435 30.108 29.700 -0.046 0.000 1.015 90 E HN 0.522 nan 8.360 nan 0.000 0.417 91 L N 4.576 125.736 121.223 -0.104 0.000 2.275 91 L HA 0.403 4.785 4.340 0.071 0.000 0.288 91 L C -1.041 175.651 176.870 -0.297 0.000 1.046 91 L CA -0.878 53.811 54.840 -0.252 0.000 0.805 91 L CB 1.318 43.181 42.059 -0.327 0.000 1.193 91 L HN 0.389 nan 8.230 nan 0.000 0.426 92 V N 2.865 122.582 119.914 -0.328 0.000 2.380 92 V HA 0.286 4.449 4.120 0.071 0.000 0.286 92 V C -0.888 175.139 176.094 -0.112 0.000 1.015 92 V CA -0.661 61.544 62.300 -0.159 0.000 0.834 92 V CB 0.947 32.737 31.823 -0.055 0.000 1.009 92 V HN 0.619 nan 8.190 nan 0.000 0.428 93 W N 3.477 124.852 121.300 0.125 0.000 2.438 93 W HA 0.755 5.458 4.660 0.072 0.000 0.324 93 W C -0.389 176.184 176.519 0.091 0.000 1.119 93 W CA -0.823 56.589 57.345 0.112 0.000 1.221 93 W CB 1.723 31.194 29.460 0.019 0.000 1.253 93 W HN 0.294 nan 8.180 nan 0.000 0.555 94 V N 4.419 124.560 119.914 0.379 0.000 2.735 94 V HA 0.336 4.498 4.120 0.071 0.000 0.310 94 V C 0.115 176.317 176.094 0.180 0.000 1.061 94 V CA -1.350 61.091 62.300 0.235 0.000 0.913 94 V CB 1.742 33.699 31.823 0.224 0.000 1.005 94 V HN 0.432 nan 8.190 nan 0.000 0.428 95 M N 3.046 122.705 119.600 0.098 0.000 2.219 95 M HA 0.383 4.906 4.480 0.071 0.000 0.353 95 M C 0.607 176.882 176.300 -0.041 0.000 1.304 95 M CA 0.496 55.812 55.300 0.027 0.000 1.115 95 M CB 0.719 33.321 32.600 0.003 0.000 1.664 95 M HN 0.913 nan 8.290 nan 0.000 0.459 96 G N 2.402 111.082 108.800 -0.200 0.000 2.735 96 G HA2 0.349 4.351 3.960 0.071 0.000 0.301 96 G HA3 0.349 4.351 3.960 0.071 0.000 0.301 96 G C 0.761 175.474 174.900 -0.312 0.000 1.279 96 G CA -0.635 44.054 45.100 -0.685 0.000 1.019 96 G HN 0.747 nan 8.290 nan 0.000 0.497 97 N N -0.612 117.929 118.700 -0.266 0.000 2.223 97 N HA -0.174 4.609 4.740 0.071 0.000 0.185 97 N C 1.065 176.525 175.510 -0.083 0.000 1.016 97 N CA 1.242 54.271 53.050 -0.035 0.000 0.863 97 N CB -0.298 38.279 38.487 0.150 0.000 0.983 97 N HN 0.561 nan 8.380 nan 0.000 0.429 98 H N 0.306 119.393 119.070 0.029 0.000 2.548 98 H HA 0.158 4.756 4.556 0.070 0.000 0.268 98 H C -0.103 175.211 175.328 -0.023 0.000 0.975 98 H CA 0.207 56.267 56.048 0.020 0.000 1.195 98 H CB 0.188 29.899 29.762 -0.085 0.000 1.397 98 H HN 0.326 nan 8.280 nan 0.000 0.572 99 D N 0.968 121.409 120.400 0.069 0.000 2.358 99 D HA 0.033 4.716 4.640 0.071 0.000 0.244 99 D C 0.133 176.491 176.300 0.096 0.000 1.163 99 D CA 0.152 54.229 54.000 0.127 0.000 0.945 99 D CB 1.520 42.388 40.800 0.114 0.000 1.152 99 D HN 0.155 nan 8.370 nan 0.000 0.451 100 D N 0.414 120.904 120.400 0.151 0.000 2.408 100 D HA 0.128 4.811 4.640 0.071 0.000 0.243 100 D C 0.800 177.088 176.300 -0.019 0.000 1.075 100 D CA -0.467 53.572 54.000 0.065 0.000 0.832 100 D CB 1.182 42.044 40.800 0.102 0.000 1.162 100 D HN 0.202 nan 8.370 nan 0.000 0.515 101 R N 2.142 122.614 120.500 -0.046 0.000 2.096 101 R HA -0.179 4.204 4.340 0.071 0.000 0.240 101 R C 2.038 178.273 176.300 -0.109 0.000 1.139 101 R CA 2.035 58.083 56.100 -0.087 0.000 0.952 101 R CB -0.056 30.202 30.300 -0.070 0.000 0.854 101 R HN 0.494 nan 8.270 nan 0.000 0.436 102 A N 1.111 123.890 122.820 -0.069 0.000 1.873 102 A HA -0.153 4.210 4.320 0.071 0.000 0.215 102 A C 1.898 179.444 177.584 -0.065 0.000 1.186 102 A CA 1.315 53.314 52.037 -0.064 0.000 0.616 102 A CB -0.237 18.746 19.000 -0.028 0.000 0.823 102 A HN 0.191 nan 8.150 nan 0.000 0.442 103 E N -0.201 119.995 120.200 -0.007 0.000 2.106 103 E HA -0.135 4.258 4.350 0.071 0.000 0.192 103 E C 2.061 178.560 176.600 -0.169 0.000 0.984 103 E CA 0.918 57.388 56.400 0.115 0.000 0.806 103 E CB -0.549 29.310 29.700 0.266 0.000 0.750 103 E HN 0.653 nan 8.360 nan 0.000 0.458 104 L N 0.977 121.855 121.223 -0.576 0.000 2.017 104 L HA -0.185 4.198 4.340 0.071 0.000 0.208 104 L C 2.669 179.245 176.870 -0.489 0.000 1.073 104 L CA 1.425 55.688 54.840 -0.961 0.000 0.745 104 L CB -0.050 41.545 42.059 -0.774 0.000 0.894 104 L HN -0.008 nan 8.230 nan 0.000 0.432 105 R N -0.397 119.922 120.500 -0.302 0.000 2.091 105 R HA -0.194 4.189 4.340 0.071 0.000 0.238 105 R C 2.422 178.584 176.300 -0.230 0.000 1.136 105 R CA 1.753 57.722 56.100 -0.217 0.000 0.959 105 R CB -0.222 29.983 30.300 -0.159 0.000 0.856 105 R HN 0.377 nan 8.270 nan 0.000 0.437 106 K N -0.474 119.767 120.400 -0.264 0.000 1.984 106 K HA -0.098 4.265 4.320 0.071 0.000 0.209 106 K C 1.678 177.975 176.600 -0.505 0.000 1.046 106 K CA 1.459 57.486 56.287 -0.433 0.000 0.934 106 K CB -0.014 32.124 32.500 -0.603 0.000 0.717 106 K HN 0.090 nan 8.250 nan 0.000 0.438 107 F N -0.535 119.317 119.950 -0.163 0.000 2.749 107 F HA 0.064 4.633 4.527 0.070 0.000 0.300 107 F C 1.648 177.353 175.800 -0.158 0.000 1.103 107 F CA 0.029 57.963 58.000 -0.111 0.000 1.342 107 F CB 0.341 39.331 39.000 -0.015 0.000 1.098 107 F HN -0.022 nan 8.300 nan 0.000 0.586 108 L N -1.479 119.645 121.223 -0.165 0.000 2.653 108 L HA 0.280 4.662 4.340 0.071 0.000 0.230 108 L C 1.188 177.933 176.870 -0.209 0.000 1.055 108 L CA 0.973 55.639 54.840 -0.290 0.000 0.880 108 L CB 0.071 41.759 42.059 -0.619 0.000 1.195 108 L HN -0.057 nan 8.230 nan 0.000 0.492 109 L N -0.743 120.373 121.223 -0.177 0.000 2.638 109 L HA 0.296 4.678 4.340 0.071 0.000 0.232 109 L C 0.007 176.838 176.870 -0.065 0.000 1.099 109 L CA 0.307 55.098 54.840 -0.082 0.000 0.883 109 L CB -0.208 41.800 42.059 -0.084 0.000 1.136 109 L HN 0.124 nan 8.230 nan 0.000 0.492 110 D N 0.830 121.166 120.400 -0.106 0.000 2.772 110 D HA -0.206 4.477 4.640 0.071 0.000 0.233 110 D C 0.164 176.403 176.300 -0.102 0.000 1.143 110 D CA 0.843 54.778 54.000 -0.108 0.000 0.700 110 D CB -0.670 40.093 40.800 -0.063 0.000 1.076 110 D HN 0.437 nan 8.370 nan 0.000 0.430 111 E N -0.619 119.510 120.200 -0.119 0.000 2.235 111 E HA 0.707 5.100 4.350 0.071 0.000 0.265 111 E C 0.126 176.652 176.600 -0.122 0.000 0.940 111 E CA -1.024 55.316 56.400 -0.101 0.000 0.819 111 E CB 1.261 30.910 29.700 -0.084 0.000 1.206 111 E HN 0.166 nan 8.360 nan 0.000 0.409 112 A N 3.084 125.845 122.820 -0.098 0.000 2.546 112 A HA 0.175 4.538 4.320 0.071 0.000 0.243 112 A C -2.011 175.512 177.584 -0.101 0.000 1.063 112 A CA -0.938 51.040 52.037 -0.097 0.000 0.757 112 A CB -0.583 18.373 19.000 -0.073 0.000 0.991 112 A HN 0.304 nan 8.150 nan 0.000 0.503 113 P HA 0.158 nan 4.420 nan 0.000 0.264 113 P C -0.303 176.953 177.300 -0.073 0.000 1.193 113 P CA 0.355 63.398 63.100 -0.095 0.000 0.763 113 P CB 1.012 32.663 31.700 -0.082 0.000 0.810 114 S N 2.681 118.337 115.700 -0.073 0.000 2.547 114 S HA 0.467 4.980 4.470 0.071 0.000 0.270 114 S C 0.242 174.804 174.600 -0.063 0.000 1.150 114 S CA -0.675 57.486 58.200 -0.065 0.000 0.850 114 S CB 0.870 64.028 63.200 -0.070 0.000 1.118 114 S HN 0.162 nan 8.310 nan 0.000 0.461 115 M N 2.442 122.009 119.600 -0.054 0.000 2.419 115 M HA 0.345 4.868 4.480 0.071 0.000 0.252 115 M C 0.740 177.004 176.300 -0.059 0.000 1.143 115 M CA -0.041 55.228 55.300 -0.051 0.000 0.985 115 M CB -0.739 31.839 32.600 -0.037 0.000 1.489 115 M HN 0.725 nan 8.290 nan 0.000 0.484 116 A N 1.934 124.712 122.820 -0.070 0.000 2.407 116 A HA 0.464 4.826 4.320 0.071 0.000 0.248 116 A C -2.143 175.381 177.584 -0.101 0.000 1.082 116 A CA -0.895 51.091 52.037 -0.084 0.000 0.785 116 A CB -0.604 18.340 19.000 -0.093 0.000 1.020 116 A HN 0.138 nan 8.150 nan 0.000 0.489 117 P HA 0.056 nan 4.420 nan 0.000 0.265 117 P C -0.440 176.766 177.300 -0.155 0.000 1.187 117 P CA -0.015 63.010 63.100 -0.125 0.000 0.766 117 P CB 0.269 31.884 31.700 -0.141 0.000 0.820 118 L N 4.518 125.670 121.223 -0.119 0.000 2.395 118 L HA 0.199 4.582 4.340 0.071 0.000 0.268 118 L C -0.486 176.301 176.870 -0.138 0.000 1.223 118 L CA 0.500 55.273 54.840 -0.111 0.000 1.093 118 L CB -1.071 40.953 42.059 -0.058 0.000 1.349 118 L HN 0.191 nan 8.230 nan 0.000 0.427 119 D N 3.401 123.633 120.400 -0.279 0.000 2.256 119 D HA 0.649 5.331 4.640 0.071 0.000 0.246 119 D C -0.538 175.555 176.300 -0.345 0.000 1.042 119 D CA -0.383 53.351 54.000 -0.444 0.000 0.841 119 D CB 1.885 42.057 40.800 -1.046 0.000 1.223 119 D HN 0.216 nan 8.370 nan 0.000 0.470 120 R N 0.621 121.111 120.500 -0.015 0.000 2.663 120 R HA 0.583 4.966 4.340 0.071 0.000 0.267 120 R C -2.012 174.489 176.300 0.335 0.000 1.038 120 R CA -0.638 55.559 56.100 0.162 0.000 0.886 120 R CB 1.451 31.798 30.300 0.079 0.000 1.249 120 R HN 0.181 nan 8.270 nan 0.000 0.463 121 V N 1.907 121.994 119.914 0.288 0.000 2.628 121 V HA 0.620 4.782 4.120 0.071 0.000 0.306 121 V C -0.835 175.313 176.094 0.091 0.000 1.045 121 V CA -0.762 61.644 62.300 0.176 0.000 0.905 121 V CB 1.738 33.636 31.823 0.125 0.000 0.997 121 V HN 0.840 nan 8.190 nan 0.000 0.436 122 C N 7.346 126.672 119.300 0.043 0.000 2.505 122 C HA 0.648 5.151 4.460 0.071 0.000 0.342 122 C C -0.648 174.325 174.990 -0.027 0.000 1.121 122 C CA -0.749 58.276 59.018 0.011 0.000 1.306 122 C CB 0.785 28.531 27.740 0.010 0.000 1.897 122 C HN 0.819 nan 8.230 nan 0.000 0.446 123 M N 6.981 126.563 119.600 -0.030 0.000 2.144 123 M HA 0.423 4.946 4.480 0.071 0.000 0.356 123 M C -0.177 176.080 176.300 -0.072 0.000 1.217 123 M CA -0.467 54.799 55.300 -0.057 0.000 1.087 123 M CB 0.978 33.556 32.600 -0.037 0.000 1.609 123 M HN 0.512 nan 8.290 nan 0.000 0.467 124 I N 4.540 125.030 120.570 -0.135 0.000 2.347 124 I HA 0.177 4.390 4.170 0.071 0.000 0.283 124 I C 0.416 176.467 176.117 -0.110 0.000 1.058 124 I CA 0.043 61.261 61.300 -0.135 0.000 1.202 124 I CB -0.177 37.691 38.000 -0.221 0.000 1.386 124 I HN 0.620 nan 8.210 nan 0.000 0.475 125 D N 5.238 125.643 120.400 0.008 0.000 3.996 125 D HA -0.250 4.433 4.640 0.071 0.000 0.140 125 D C 1.520 177.841 176.300 0.036 0.000 0.829 125 D CA 2.103 56.147 54.000 0.073 0.000 1.111 125 D CB -0.997 39.937 40.800 0.223 0.000 0.516 125 D HN 0.620 nan 8.370 nan 0.000 0.517 126 G N -0.274 108.586 108.800 0.101 0.000 2.880 126 G HA2 0.281 4.284 3.960 0.071 0.000 0.209 126 G HA3 0.281 4.284 3.960 0.071 0.000 0.209 126 G C 0.432 175.300 174.900 -0.053 0.000 1.157 126 G CA 0.211 45.343 45.100 0.052 0.000 0.779 126 G HN 0.342 nan 8.290 nan 0.000 0.539 127 L N 1.112 122.174 121.223 -0.267 0.000 2.281 127 L HA 0.527 4.909 4.340 0.071 0.000 0.285 127 L C 0.414 177.137 176.870 -0.246 0.000 1.074 127 L CA -0.973 53.630 54.840 -0.394 0.000 0.817 127 L CB 0.968 42.455 42.059 -0.954 0.000 1.168 127 L HN 0.050 nan 8.230 nan 0.000 0.434 128 R N 5.438 125.847 120.500 -0.152 0.000 2.297 128 R HA 0.572 4.955 4.340 0.071 0.000 0.308 128 R C -1.182 175.061 176.300 -0.094 0.000 1.029 128 R CA -0.384 55.654 56.100 -0.103 0.000 0.929 128 R CB 0.576 30.832 30.300 -0.073 0.000 1.046 128 R HN 0.749 nan 8.270 nan 0.000 0.461 129 I N 6.386 126.913 120.570 -0.072 0.000 2.362 129 I HA 0.299 4.511 4.170 0.071 0.000 0.289 129 I C -0.292 175.831 176.117 0.011 0.000 0.994 129 I CA -0.645 60.630 61.300 -0.042 0.000 1.158 129 I CB 1.760 39.727 38.000 -0.054 0.000 1.315 129 I HN 0.530 nan 8.210 nan 0.000 0.451 130 I N 6.840 127.430 120.570 0.034 0.000 2.321 130 I HA 0.299 4.512 4.170 0.071 0.000 0.291 130 I C -0.286 175.912 176.117 0.136 0.000 0.998 130 I CA -0.797 60.566 61.300 0.106 0.000 1.227 130 I CB 1.753 39.801 38.000 0.080 0.000 1.368 130 I HN 0.190 nan 8.210 nan 0.000 0.466 131 V N 7.417 127.439 119.914 0.179 0.000 2.432 131 V HA 0.323 4.486 4.120 0.071 0.000 0.275 131 V C -0.131 176.067 176.094 0.173 0.000 1.043 131 V CA -0.425 61.964 62.300 0.148 0.000 0.925 131 V CB 1.582 33.475 31.823 0.116 0.000 0.985 131 V HN 0.391 nan 8.190 nan 0.000 0.466 132 L N 4.171 125.480 121.223 0.144 0.000 2.354 132 L HA 0.664 5.047 4.340 0.071 0.000 0.269 132 L C -0.572 176.346 176.870 0.081 0.000 1.005 132 L CA -0.132 54.785 54.840 0.128 0.000 0.819 132 L CB 2.077 44.233 42.059 0.162 0.000 1.311 132 L HN 0.614 nan 8.230 nan 0.000 0.423 133 D N 0.984 121.406 120.400 0.036 0.000 2.454 133 D HA 0.230 4.913 4.640 0.071 0.000 0.225 133 D C 0.630 176.951 176.300 0.035 0.000 1.081 133 D CA 0.060 54.077 54.000 0.028 0.000 0.864 133 D CB 1.315 42.098 40.800 -0.027 0.000 1.040 133 D HN 0.692 nan 8.370 nan 0.000 0.517 134 T N -0.396 114.212 114.554 0.090 0.000 3.081 134 T HA 0.061 4.454 4.350 0.071 0.000 0.250 134 T C 1.056 175.748 174.700 -0.013 0.000 1.100 134 T CA -0.203 61.933 62.100 0.059 0.000 1.038 134 T CB -0.179 68.779 68.868 0.151 0.000 0.962 134 T HN 0.279 nan 8.240 nan 0.000 0.516 135 S N 1.077 116.810 115.700 0.055 0.000 2.573 135 S HA 0.388 4.901 4.470 0.071 0.000 0.277 135 S C -0.195 174.345 174.600 -0.100 0.000 1.346 135 S CA -0.685 57.520 58.200 0.009 0.000 1.034 135 S CB 0.763 63.968 63.200 0.008 0.000 0.879 135 S HN 0.223 nan 8.310 nan 0.000 0.528 136 V N 4.260 124.078 119.914 -0.160 0.000 2.380 136 V HA 0.378 4.541 4.120 0.071 0.000 0.286 136 V C -2.414 173.637 176.094 -0.072 0.000 1.015 136 V CA -1.978 60.214 62.300 -0.180 0.000 0.834 136 V CB 1.042 32.613 31.823 -0.421 0.000 1.009 136 V HN 0.795 nan 8.190 nan 0.000 0.428 137 P HA 0.096 nan 4.420 nan 0.000 0.259 137 P C 1.116 178.439 177.300 0.039 0.000 1.163 137 P CA 1.740 64.837 63.100 -0.006 0.000 0.760 137 P CB 0.418 32.116 31.700 -0.003 0.000 0.762 138 G N 1.442 110.177 108.800 -0.109 0.000 2.184 138 G HA2 -0.238 3.765 3.960 0.071 0.000 0.264 138 G HA3 -0.238 3.765 3.960 0.071 0.000 0.264 138 G C 0.029 174.568 174.900 -0.602 0.000 0.975 138 G CA 0.167 45.090 45.100 -0.295 0.000 0.642 138 G HN 0.676 nan 8.290 nan 0.000 0.536 139 H N -2.537 116.337 119.070 -0.326 0.000 2.855 139 H HA 0.768 5.367 4.556 0.071 0.000 0.363 139 H C 0.714 175.750 175.328 -0.486 0.000 1.185 139 H CA -0.706 55.116 56.048 -0.377 0.000 1.174 139 H CB 1.220 30.811 29.762 -0.284 0.000 1.857 139 H HN 0.096 nan 8.280 nan 0.000 0.565 140 H N -0.537 118.570 119.070 0.061 0.000 2.855 140 H HA 0.003 4.601 4.556 0.071 0.000 0.259 140 H C 0.541 175.993 175.328 0.206 0.000 0.972 140 H CA 0.181 56.282 56.048 0.089 0.000 1.213 140 H CB 0.384 30.207 29.762 0.101 0.000 1.451 140 H HN 0.662 nan 8.280 nan 0.000 0.484 141 H N 0.456 119.659 119.070 0.223 0.000 2.730 141 H HA 0.362 4.960 4.556 0.070 0.000 0.376 141 H C 0.165 175.287 175.328 -0.342 0.000 1.299 141 H CA 0.212 56.289 56.048 0.048 0.000 1.447 141 H CB 0.880 30.651 29.762 0.016 0.000 1.493 141 H HN 0.132 nan 8.280 nan 0.000 0.619 142 G N -0.098 108.318 108.800 -0.641 0.000 2.417 142 G HA2 0.486 4.488 3.960 0.071 0.000 0.334 142 G HA3 0.486 4.488 3.960 0.071 0.000 0.334 142 G C -1.030 173.710 174.900 -0.266 0.000 1.150 142 G CA -0.662 43.858 45.100 -0.966 0.000 0.923 142 G HN 0.729 nan 8.290 nan 0.000 0.485 143 E N -0.324 119.750 120.200 -0.210 0.000 2.388 143 E HA 0.325 4.717 4.350 0.071 0.000 0.280 143 E C -1.422 175.142 176.600 -0.060 0.000 1.019 143 E CA -0.601 55.756 56.400 -0.072 0.000 0.806 143 E CB 2.587 32.282 29.700 -0.010 0.000 1.246 143 E HN 0.381 nan 8.360 nan 0.000 0.443 144 I N 1.906 122.464 120.570 -0.020 0.000 2.436 144 I HA 0.408 4.621 4.170 0.071 0.000 0.289 144 I C -0.054 176.069 176.117 0.011 0.000 1.010 144 I CA -0.680 60.622 61.300 0.003 0.000 1.098 144 I CB 1.795 39.815 38.000 0.033 0.000 1.266 144 I HN 0.265 nan 8.210 nan 0.000 0.434 145 R N 3.876 124.380 120.500 0.006 0.000 2.641 145 R HA 0.384 4.766 4.340 0.071 0.000 0.269 145 R C 1.236 177.553 176.300 0.029 0.000 1.074 145 R CA 0.490 56.594 56.100 0.007 0.000 1.133 145 R CB 1.153 31.448 30.300 -0.008 0.000 1.029 145 R HN 0.831 nan 8.270 nan 0.000 0.488 146 A N 2.170 125.007 122.820 0.027 0.000 1.917 146 A HA -0.250 4.113 4.320 0.071 0.000 0.219 146 A C 2.102 179.719 177.584 0.055 0.000 1.182 146 A CA 2.263 54.324 52.037 0.039 0.000 0.633 146 A CB -1.098 17.918 19.000 0.028 0.000 0.819 146 A HN 0.936 nan 8.150 nan 0.000 0.448 147 S N -0.550 115.177 115.700 0.045 0.000 2.383 147 S HA -0.294 4.219 4.470 0.071 0.000 0.229 147 S C 1.954 176.619 174.600 0.108 0.000 1.030 147 S CA 1.651 59.886 58.200 0.059 0.000 1.002 147 S CB -0.586 62.628 63.200 0.024 0.000 0.829 147 S HN 0.704 nan 8.310 nan 0.000 0.467 148 Q N 0.590 120.445 119.800 0.092 0.000 2.123 148 Q HA 0.138 4.521 4.340 0.071 0.000 0.199 148 Q C 2.346 178.499 176.000 0.255 0.000 0.966 148 Q CA 1.336 57.233 55.803 0.156 0.000 0.845 148 Q CB -0.341 28.445 28.738 0.080 0.000 0.907 148 Q HN 0.564 nan 8.270 nan 0.000 0.439 149 L N -0.371 120.948 121.223 0.159 0.000 2.056 149 L HA -0.094 4.288 4.340 0.071 0.000 0.207 149 L C 2.383 179.325 176.870 0.119 0.000 1.078 149 L CA 1.066 55.986 54.840 0.133 0.000 0.749 149 L CB -0.782 41.330 42.059 0.089 0.000 0.901 149 L HN 0.329 nan 8.230 nan 0.000 0.433 150 G N -0.456 108.416 108.800 0.119 0.000 2.459 150 G HA2 -0.338 3.664 3.960 0.071 0.000 0.217 150 G HA3 -0.338 3.664 3.960 0.071 0.000 0.217 150 G C 1.242 176.218 174.900 0.127 0.000 1.183 150 G CA 0.729 45.889 45.100 0.100 0.000 0.776 150 G HN 0.497 nan 8.290 nan 0.000 0.552 151 W N 0.987 122.292 121.300 0.008 0.000 2.317 151 W HA -0.138 4.563 4.660 0.069 0.000 0.318 151 W C 2.250 178.774 176.519 0.010 0.000 1.227 151 W CA 1.829 59.178 57.345 0.007 0.000 1.269 151 W CB -0.632 28.832 29.460 0.007 0.000 1.155 151 W HN 0.168 nan 8.180 nan 0.000 0.484 152 L N 1.586 122.824 121.223 0.025 0.000 2.017 152 L HA -0.074 4.309 4.340 0.071 0.000 0.208 152 L C 2.573 179.318 176.870 -0.207 0.000 1.073 152 L CA 2.956 57.668 54.840 -0.212 0.000 0.745 152 L CB -1.581 40.523 42.059 0.075 0.000 0.894 152 L HN 0.111 nan 8.230 nan 0.000 0.432 153 A N -0.653 122.118 122.820 -0.082 0.000 1.892 153 A HA -0.308 4.054 4.320 0.071 0.000 0.218 153 A C 2.257 179.774 177.584 -0.113 0.000 1.188 153 A CA 1.993 53.987 52.037 -0.070 0.000 0.631 153 A CB -0.862 18.125 19.000 -0.021 0.000 0.822 153 A HN 0.590 nan 8.150 nan 0.000 0.447 154 E N 0.005 120.125 120.200 -0.133 0.000 2.058 154 E HA -0.240 4.153 4.350 0.071 0.000 0.194 154 E C 1.926 178.401 176.600 -0.209 0.000 0.997 154 E CA 1.892 58.208 56.400 -0.141 0.000 0.801 154 E CB -0.274 29.359 29.700 -0.111 0.000 0.746 154 E HN 0.596 nan 8.360 nan 0.000 0.450 155 E N 0.271 120.250 120.200 -0.367 0.000 2.051 155 E HA -0.127 4.266 4.350 0.071 0.000 0.192 155 E C 1.898 178.353 176.600 -0.242 0.000 0.991 155 E CA 1.447 57.613 56.400 -0.389 0.000 0.799 155 E CB -0.397 28.881 29.700 -0.703 0.000 0.748 155 E HN 0.442 nan 8.360 nan 0.000 0.449 156 L N -0.067 121.029 121.223 -0.211 0.000 2.551 156 L HA 0.072 4.455 4.340 0.071 0.000 0.228 156 L C 2.204 179.018 176.870 -0.092 0.000 1.153 156 L CA 0.497 55.258 54.840 -0.131 0.000 0.851 156 L CB -0.380 41.617 42.059 -0.103 0.000 0.959 156 L HN 0.208 nan 8.230 nan 0.000 0.451 157 A N -0.672 122.091 122.820 -0.094 0.000 2.015 157 A HA -0.056 4.306 4.320 0.071 0.000 0.219 157 A C 1.163 178.713 177.584 -0.057 0.000 1.163 157 A CA 1.031 53.028 52.037 -0.066 0.000 0.646 157 A CB -0.419 18.544 19.000 -0.062 0.000 0.806 157 A HN 0.308 nan 8.150 nan 0.000 0.448 158 T N 2.631 117.145 114.554 -0.067 0.000 2.749 158 T HA 0.493 4.886 4.350 0.071 0.000 0.287 158 T C -2.691 171.978 174.700 -0.052 0.000 0.970 158 T CA -1.207 60.861 62.100 -0.053 0.000 0.980 158 T CB 1.640 70.476 68.868 -0.054 0.000 0.924 158 T HN 0.202 nan 8.240 nan 0.000 0.456 159 P HA 0.473 nan 4.420 nan 0.000 0.277 159 P C -0.926 176.356 177.300 -0.029 0.000 1.240 159 P CA -0.620 62.461 63.100 -0.032 0.000 0.798 159 P CB 0.729 32.417 31.700 -0.021 0.000 0.979 160 A N 3.680 126.482 122.820 -0.029 0.000 2.293 160 A HA 0.495 4.858 4.320 0.071 0.000 0.302 160 A C -1.425 176.155 177.584 -0.008 0.000 1.119 160 A CA -1.482 50.540 52.037 -0.025 0.000 0.823 160 A CB -0.501 18.476 19.000 -0.039 0.000 1.097 160 A HN 0.334 nan 8.150 nan 0.000 0.491 161 P HA -0.116 nan 4.420 nan 0.000 0.216 161 P C 0.191 177.514 177.300 0.038 0.000 1.150 161 P CA 1.400 64.513 63.100 0.021 0.000 0.843 161 P CB 0.239 31.958 31.700 0.031 0.000 0.787 162 D N -1.513 118.914 120.400 0.044 0.000 2.462 162 D HA 0.271 4.954 4.640 0.071 0.000 0.221 162 D C 1.146 177.466 176.300 0.033 0.000 1.173 162 D CA 0.456 54.501 54.000 0.076 0.000 0.831 162 D CB 0.404 41.317 40.800 0.189 0.000 1.001 162 D HN 0.068 nan 8.370 nan 0.000 0.499 163 G N 0.633 109.437 108.800 0.006 0.000 2.693 163 G HA2 -0.218 3.785 3.960 0.071 0.000 0.226 163 G HA3 -0.218 3.785 3.960 0.071 0.000 0.226 163 G C -0.284 174.597 174.900 -0.031 0.000 1.354 163 G CA -0.432 44.665 45.100 -0.005 0.000 0.873 163 G HN 0.158 nan 8.290 nan 0.000 0.562 164 T N 0.798 115.338 114.554 -0.023 0.000 2.881 164 T HA 0.577 4.969 4.350 0.071 0.000 0.290 164 T C -0.045 174.644 174.700 -0.018 0.000 1.000 164 T CA -0.552 61.528 62.100 -0.034 0.000 0.978 164 T CB 1.428 70.278 68.868 -0.030 0.000 0.997 164 T HN 0.644 nan 8.240 nan 0.000 0.443 165 I N 3.669 124.219 120.570 -0.033 0.000 2.321 165 I HA 0.354 4.567 4.170 0.071 0.000 0.291 165 I C -0.232 175.883 176.117 -0.004 0.000 0.998 165 I CA -0.937 60.353 61.300 -0.015 0.000 1.227 165 I CB 1.006 38.982 38.000 -0.040 0.000 1.368 165 I HN 0.465 nan 8.210 nan 0.000 0.466 166 L N 6.853 128.087 121.223 0.018 0.000 2.276 166 L HA 0.692 5.075 4.340 0.071 0.000 0.286 166 L C 0.003 176.886 176.870 0.021 0.000 1.061 166 L CA -0.033 54.829 54.840 0.036 0.000 0.807 166 L CB 1.129 43.224 42.059 0.060 0.000 1.177 166 L HN 0.708 nan 8.230 nan 0.000 0.429 167 A N 6.298 129.138 122.820 0.033 0.000 2.319 167 A HA 0.803 5.165 4.320 0.071 0.000 0.310 167 A C -1.299 176.326 177.584 0.068 0.000 1.152 167 A CA -0.464 51.584 52.037 0.018 0.000 0.783 167 A CB 0.709 19.711 19.000 0.005 0.000 1.184 167 A HN 0.741 nan 8.150 nan 0.000 0.474 168 L N -1.062 120.203 121.223 0.071 0.000 2.510 168 L HA 0.675 5.058 4.340 0.071 0.000 0.252 168 L C 0.491 177.450 176.870 0.148 0.000 1.091 168 L CA -0.586 54.322 54.840 0.114 0.000 0.888 168 L CB 0.424 42.541 42.059 0.096 0.000 1.507 168 L HN 0.621 nan 8.230 nan 0.000 0.407 169 H N -1.228 117.879 119.070 0.061 0.000 2.316 169 H HA 0.329 4.930 4.556 0.075 0.000 0.314 169 H C -0.055 175.227 175.328 -0.077 0.000 1.057 169 H CA 0.982 57.031 56.048 0.001 0.000 1.402 169 H CB 0.105 29.836 29.762 -0.053 0.000 1.443 169 H HN 0.710 nan 8.280 nan 0.000 0.559 170 H N 2.515 121.501 119.070 -0.139 0.000 2.878 170 H HA 0.178 4.776 4.556 0.069 0.000 0.290 170 H C -2.188 173.060 175.328 -0.133 0.000 1.065 170 H CA -1.899 54.002 56.048 -0.246 0.000 1.477 170 H CB 0.463 30.095 29.762 -0.217 0.000 1.484 170 H HN 0.396 nan 8.280 nan 0.000 0.504 171 P HA 0.080 nan 4.420 nan 0.000 0.280 171 P C -2.573 174.655 177.300 -0.120 0.000 1.244 171 P CA -1.981 61.079 63.100 -0.065 0.000 0.784 171 P CB 1.092 32.757 31.700 -0.058 0.000 0.913 172 P HA 0.314 nan 4.420 nan 0.000 0.237 172 P C -0.403 176.704 177.300 -0.322 0.000 1.788 172 P CA 0.376 63.162 63.100 -0.523 0.000 1.061 172 P CB -0.280 30.602 31.700 -1.362 0.000 1.967 173 I N 2.433 122.933 120.570 -0.116 0.000 2.656 173 I HA 0.325 4.538 4.170 0.071 0.000 0.292 173 I C -2.337 173.794 176.117 0.022 0.000 1.144 173 I CA -2.923 58.370 61.300 -0.012 0.000 1.038 173 I CB 2.799 40.798 38.000 -0.002 0.000 1.244 173 I HN -0.124 nan 8.210 nan 0.000 0.420 174 P HA 0.043 nan 4.420 nan 0.000 0.264 174 P C -0.747 176.592 177.300 0.065 0.000 1.183 174 P CA 0.064 63.198 63.100 0.058 0.000 0.763 174 P CB 0.378 32.116 31.700 0.062 0.000 0.807 175 S N 1.560 117.302 115.700 0.068 0.000 2.422 175 S HA 0.098 4.611 4.470 0.071 0.000 0.283 175 S C 1.462 176.108 174.600 0.078 0.000 1.163 175 S CA -0.621 57.629 58.200 0.083 0.000 1.054 175 S CB 0.075 63.324 63.200 0.081 0.000 0.967 175 S HN 0.427 nan 8.310 nan 0.000 0.499 176 V N 2.313 122.286 119.914 0.098 0.000 3.573 176 V HA 0.332 4.494 4.120 0.071 0.000 0.270 176 V C 0.105 176.228 176.094 0.048 0.000 1.221 176 V CA 0.637 62.981 62.300 0.073 0.000 1.163 176 V CB -0.871 31.001 31.823 0.082 0.000 0.847 176 V HN 0.605 nan 8.190 nan 0.000 0.468 177 L N 0.045 121.304 121.223 0.060 0.000 2.362 177 L HA 0.593 4.975 4.340 0.071 0.000 0.271 177 L C 0.763 177.654 176.870 0.035 0.000 1.002 177 L CA -0.734 54.125 54.840 0.031 0.000 0.818 177 L CB 1.689 43.764 42.059 0.027 0.000 1.298 177 L HN -0.110 nan 8.230 nan 0.000 0.420 178 D N 1.402 121.814 120.400 0.021 0.000 2.104 178 D HA -0.173 4.510 4.640 0.071 0.000 0.194 178 D C 1.973 178.290 176.300 0.028 0.000 0.994 178 D CA 1.862 55.876 54.000 0.023 0.000 0.830 178 D CB -0.021 40.788 40.800 0.014 0.000 0.959 178 D HN 0.529 nan 8.370 nan 0.000 0.452 179 M N 0.347 119.958 119.600 0.019 0.000 2.195 179 M HA -0.192 4.330 4.480 0.071 0.000 0.260 179 M C 2.066 178.384 176.300 0.031 0.000 1.066 179 M CA 1.697 57.007 55.300 0.017 0.000 1.089 179 M CB -0.143 32.457 32.600 -0.001 0.000 1.377 179 M HN 0.017 nan 8.290 nan 0.000 0.411 180 A N -0.835 122.011 122.820 0.043 0.000 2.067 180 A HA 0.007 4.369 4.320 0.071 0.000 0.217 180 A C 2.219 179.861 177.584 0.097 0.000 1.156 180 A CA 0.768 52.842 52.037 0.061 0.000 0.683 180 A CB -0.662 18.384 19.000 0.075 0.000 0.808 180 A HN 0.272 nan 8.150 nan 0.000 0.455 181 V N 0.837 120.798 119.914 0.079 0.000 2.332 181 V HA -0.249 3.914 4.120 0.071 0.000 0.248 181 V C 2.965 179.112 176.094 0.090 0.000 1.055 181 V CA 2.490 64.837 62.300 0.077 0.000 1.038 181 V CB -1.174 30.680 31.823 0.052 0.000 0.651 181 V HN 0.831 nan 8.190 nan 0.000 0.450 182 T N -1.282 113.327 114.554 0.091 0.000 3.072 182 T HA -0.047 4.346 4.350 0.071 0.000 0.266 182 T C 1.185 175.988 174.700 0.171 0.000 1.127 182 T CA 1.258 63.417 62.100 0.099 0.000 1.107 182 T CB -0.052 68.868 68.868 0.086 0.000 0.910 182 T HN 0.561 nan 8.240 nan 0.000 0.513 183 V N -0.936 119.114 119.914 0.227 0.000 3.159 183 V HA 0.382 4.544 4.120 0.071 0.000 0.333 183 V C 0.408 176.785 176.094 0.472 0.000 1.424 183 V CA -0.975 61.552 62.300 0.379 0.000 1.125 183 V CB -0.725 31.344 31.823 0.411 0.000 1.075 183 V HN 0.635 nan 8.190 nan 0.000 0.482 184 E N 0.952 121.329 120.200 0.296 0.000 2.369 184 E HA 0.352 4.745 4.350 0.071 0.000 0.255 184 E C -0.248 176.436 176.600 0.139 0.000 1.172 184 E CA -0.932 55.617 56.400 0.248 0.000 0.932 184 E CB 1.374 31.161 29.700 0.145 0.000 1.040 184 E HN 0.286 nan 8.360 nan 0.000 0.454 185 L N 1.858 123.127 121.223 0.076 0.000 2.477 185 L HA 0.140 4.523 4.340 0.071 0.000 0.272 185 L C -0.197 176.662 176.870 -0.019 0.000 1.157 185 L CA 0.466 55.283 54.840 -0.039 0.000 0.889 185 L CB 0.079 42.115 42.059 -0.038 0.000 1.158 185 L HN 0.488 nan 8.230 nan 0.000 0.473 186 R N 3.343 123.832 120.500 -0.019 0.000 2.532 186 R HA 0.249 4.632 4.340 0.071 0.000 0.272 186 R C -0.096 176.200 176.300 -0.006 0.000 1.032 186 R CA -0.619 55.474 56.100 -0.011 0.000 1.089 186 R CB 0.434 30.719 30.300 -0.026 0.000 1.098 186 R HN 0.733 nan 8.270 nan 0.000 0.526 187 D N 1.042 121.445 120.400 0.005 0.000 2.705 187 D HA -0.163 4.519 4.640 0.071 0.000 0.240 187 D C 0.382 176.710 176.300 0.046 0.000 1.137 187 D CA 0.796 54.811 54.000 0.024 0.000 0.677 187 D CB -0.461 40.349 40.800 0.018 0.000 1.049 187 D HN 0.647 nan 8.370 nan 0.000 0.427 188 Q N -0.189 119.645 119.800 0.057 0.000 2.230 188 Q HA -0.022 4.360 4.340 0.071 0.000 0.202 188 Q C 2.420 178.575 176.000 0.257 0.000 0.963 188 Q CA 1.342 57.206 55.803 0.102 0.000 0.866 188 Q CB 0.007 28.764 28.738 0.032 0.000 0.931 188 Q HN 0.558 nan 8.270 nan 0.000 0.452 189 A N 1.457 124.383 122.820 0.176 0.000 1.917 189 A HA -0.248 4.115 4.320 0.071 0.000 0.219 189 A C 2.311 179.970 177.584 0.125 0.000 1.182 189 A CA 1.869 53.992 52.037 0.143 0.000 0.633 189 A CB -0.865 18.184 19.000 0.082 0.000 0.819 189 A HN 0.420 nan 8.150 nan 0.000 0.448 190 A N -0.785 122.099 122.820 0.107 0.000 1.898 190 A HA 0.001 4.363 4.320 0.071 0.000 0.216 190 A C 2.137 179.790 177.584 0.115 0.000 1.181 190 A CA 1.706 53.795 52.037 0.087 0.000 0.620 190 A CB -0.596 18.443 19.000 0.064 0.000 0.819 190 A HN 0.764 nan 8.150 nan 0.000 0.442 191 L N 0.229 121.552 121.223 0.168 0.000 2.046 191 L HA -0.010 4.372 4.340 0.071 0.000 0.208 191 L C 2.353 179.385 176.870 0.270 0.000 1.077 191 L CA 2.285 57.255 54.840 0.217 0.000 0.747 191 L CB -1.085 41.106 42.059 0.220 0.000 0.896 191 L HN 0.293 nan 8.230 nan 0.000 0.432 192 G N -0.590 108.402 108.800 0.320 0.000 2.440 192 G HA2 -0.281 3.721 3.960 0.071 0.000 0.218 192 G HA3 -0.281 3.721 3.960 0.071 0.000 0.218 192 G C 1.715 176.576 174.900 -0.066 0.000 1.154 192 G CA 0.849 45.923 45.100 -0.044 0.000 0.767 192 G HN 0.432 nan 8.290 nan 0.000 0.552 193 R N -0.256 120.244 120.500 0.000 0.000 2.120 193 R HA -0.013 4.370 4.340 0.071 0.000 0.234 193 R C 2.565 178.863 176.300 -0.003 0.000 1.123 193 R CA 1.062 57.156 56.100 -0.010 0.000 0.975 193 R CB -0.407 29.898 30.300 0.009 0.000 0.866 193 R HN 0.340 nan 8.270 nan 0.000 0.446 194 V N 1.213 121.141 119.914 0.024 0.000 2.407 194 V HA -0.148 4.015 4.120 0.071 0.000 0.245 194 V C 2.178 178.278 176.094 0.010 0.000 1.041 194 V CA 1.424 63.737 62.300 0.022 0.000 1.040 194 V CB -0.284 31.567 31.823 0.047 0.000 0.671 194 V HN 0.269 nan 8.190 nan 0.000 0.455 195 L N -0.616 120.620 121.223 0.021 0.000 2.240 195 L HA 0.026 4.409 4.340 0.071 0.000 0.211 195 L C 1.531 178.381 176.870 -0.034 0.000 1.106 195 L CA 0.338 55.185 54.840 0.012 0.000 0.793 195 L CB -0.293 41.805 42.059 0.066 0.000 0.927 195 L HN 0.181 nan 8.230 nan 0.000 0.446 196 R N 0.670 121.130 120.500 -0.067 0.000 2.480 196 R HA 0.132 4.514 4.340 0.071 0.000 0.303 196 R C 1.076 177.347 176.300 -0.047 0.000 0.985 196 R CA 1.012 57.065 56.100 -0.079 0.000 1.051 196 R CB 0.102 30.346 30.300 -0.094 0.000 0.935 196 R HN 0.326 nan 8.270 nan 0.000 0.410 197 G N 2.422 111.197 108.800 -0.041 0.000 2.179 197 G HA2 -0.348 3.655 3.960 0.071 0.000 0.260 197 G HA3 -0.348 3.655 3.960 0.071 0.000 0.260 197 G C 0.311 175.197 174.900 -0.023 0.000 0.977 197 G CA 0.563 45.646 45.100 -0.028 0.000 0.641 197 G HN 0.796 nan 8.290 nan 0.000 0.533 198 T N -1.385 113.156 114.554 -0.022 0.000 2.729 198 T HA 0.459 4.852 4.350 0.071 0.000 0.298 198 T C 1.096 175.788 174.700 -0.014 0.000 1.013 198 T CA 0.640 62.728 62.100 -0.021 0.000 0.957 198 T CB 1.098 69.952 68.868 -0.023 0.000 1.130 198 T HN 0.391 nan 8.240 nan 0.000 0.526 199 D N -0.596 119.795 120.400 -0.016 0.000 2.325 199 D HA 0.022 4.704 4.640 0.071 0.000 0.234 199 D C 0.210 176.509 176.300 -0.001 0.000 1.122 199 D CA -0.393 53.603 54.000 -0.008 0.000 0.850 199 D CB -0.903 39.890 40.800 -0.012 0.000 0.921 199 D HN 0.294 nan 8.370 nan 0.000 0.513 200 V N 1.479 121.395 119.914 0.003 0.000 2.425 200 V HA 0.046 4.209 4.120 0.071 0.000 0.276 200 V C 1.547 177.660 176.094 0.033 0.000 1.017 200 V CA 0.100 62.410 62.300 0.018 0.000 1.062 200 V CB 0.348 32.190 31.823 0.031 0.000 0.997 200 V HN 0.121 nan 8.190 nan 0.000 0.476 201 R N 3.154 123.677 120.500 0.038 0.000 2.189 201 R HA 0.498 4.881 4.340 0.071 0.000 0.203 201 R C 0.524 176.875 176.300 0.084 0.000 1.012 201 R CA 0.818 56.951 56.100 0.055 0.000 1.015 201 R CB 0.488 30.819 30.300 0.052 0.000 0.938 201 R HN 0.740 nan 8.270 nan 0.000 0.472 202 A N 0.768 123.640 122.820 0.086 0.000 2.604 202 A HA 0.577 4.940 4.320 0.071 0.000 0.295 202 A C -1.428 176.206 177.584 0.084 0.000 1.067 202 A CA -0.692 51.417 52.037 0.121 0.000 0.683 202 A CB 1.352 20.475 19.000 0.206 0.000 1.281 202 A HN 0.063 nan 8.150 nan 0.000 0.407 203 I N 1.986 122.597 120.570 0.069 0.000 2.389 203 I HA 0.352 4.565 4.170 0.071 0.000 0.288 203 I C -0.821 175.286 176.117 -0.018 0.000 0.999 203 I CA -0.353 60.968 61.300 0.036 0.000 1.129 203 I CB 1.533 39.569 38.000 0.060 0.000 1.288 203 I HN 0.475 nan 8.210 nan 0.000 0.444 204 L N 6.221 127.402 121.223 -0.071 0.000 2.289 204 L HA 0.835 5.218 4.340 0.071 0.000 0.285 204 L C 0.168 176.972 176.870 -0.110 0.000 1.049 204 L CA -0.287 54.425 54.840 -0.215 0.000 0.804 204 L CB 1.452 43.209 42.059 -0.503 0.000 1.195 204 L HN 0.710 nan 8.230 nan 0.000 0.428 205 A N 2.050 124.881 122.820 0.019 0.000 2.564 205 A HA 0.957 5.319 4.320 0.071 0.000 0.288 205 A C -0.298 177.371 177.584 0.141 0.000 1.164 205 A CA 0.092 52.165 52.037 0.060 0.000 0.712 205 A CB 1.728 20.720 19.000 -0.013 0.000 1.303 205 A HN 0.740 nan 8.150 nan 0.000 0.418 206 G N -2.214 106.585 108.800 -0.002 0.000 3.340 206 G HA2 0.501 4.503 3.960 0.071 0.000 0.176 206 G HA3 0.501 4.503 3.960 0.071 0.000 0.176 206 G C 0.286 175.085 174.900 -0.168 0.000 1.103 206 G CA 1.202 46.280 45.100 -0.036 0.000 0.779 206 G HN 2.036 nan 8.290 nan 0.000 0.673 207 H N -1.615 117.259 119.070 -0.327 0.000 4.726 207 H HA -0.180 4.417 4.556 0.068 0.000 0.088 207 H C 1.824 177.159 175.328 0.013 0.000 0.592 207 H CA 2.104 57.966 56.048 -0.310 0.000 1.105 207 H CB -1.353 27.970 29.762 -0.732 0.000 0.472 207 H HN 0.201 nan 8.280 nan 0.000 0.732 208 L N 0.122 121.269 121.223 -0.127 0.000 2.341 208 L HA 0.043 4.426 4.340 0.071 0.000 0.214 208 L C 0.914 177.750 176.870 -0.057 0.000 1.115 208 L CA 1.199 55.880 54.840 -0.265 0.000 0.820 208 L CB -0.261 41.399 42.059 -0.665 0.000 0.944 208 L HN 0.533 nan 8.230 nan 0.000 0.452 209 H N -1.267 117.696 119.070 -0.177 0.000 2.862 209 H HA -0.222 4.376 4.556 0.070 0.000 0.290 209 H C -0.892 174.484 175.328 0.081 0.000 1.211 209 H CA 0.756 56.780 56.048 -0.041 0.000 1.140 209 H CB -1.904 27.851 29.762 -0.012 0.000 1.341 209 H HN 0.579 nan 8.280 nan 0.000 0.392 210 Y N -3.669 116.652 120.300 0.035 0.000 2.641 210 Y HA 0.525 5.117 4.550 0.070 0.000 0.333 210 Y C -0.756 175.137 175.900 -0.012 0.000 1.174 210 Y CA -1.122 56.980 58.100 0.002 0.000 1.057 210 Y CB 0.732 39.196 38.460 0.007 0.000 1.322 210 Y HN -0.051 nan 8.280 nan 0.000 0.457 211 S N 1.808 117.576 115.700 0.114 0.000 2.505 211 S HA 0.627 5.140 4.470 0.071 0.000 0.276 211 S C -0.615 174.027 174.600 0.070 0.000 1.274 211 S CA -0.154 58.059 58.200 0.023 0.000 1.053 211 S CB 0.550 63.773 63.200 0.037 0.000 0.919 211 S HN 0.637 nan 8.310 nan 0.000 0.490 212 T N 2.987 117.522 114.554 -0.032 0.000 2.923 212 T HA 0.575 4.968 4.350 0.071 0.000 0.311 212 T C -0.881 173.807 174.700 -0.020 0.000 1.183 212 T CA -1.138 60.965 62.100 0.004 0.000 1.020 212 T CB 1.477 70.307 68.868 -0.065 0.000 1.165 212 T HN 0.770 nan 8.240 nan 0.000 0.482 213 N N 0.021 118.726 118.700 0.007 0.000 2.277 213 N HA 0.842 5.625 4.740 0.071 0.000 0.286 213 N C -1.058 174.463 175.510 0.018 0.000 1.140 213 N CA -0.998 52.045 53.050 -0.012 0.000 0.799 213 N CB 2.121 40.593 38.487 -0.026 0.000 1.596 213 N HN 0.919 nan 8.380 nan 0.000 0.473 214 A N 0.131 122.963 122.820 0.021 0.000 2.506 214 A HA 0.839 5.201 4.320 0.071 0.000 0.305 214 A C -1.048 176.574 177.584 0.063 0.000 1.166 214 A CA -0.419 51.647 52.037 0.048 0.000 0.638 214 A CB 0.651 19.686 19.000 0.059 0.000 1.336 214 A HN 1.022 nan 8.150 nan 0.000 0.493 215 T N -2.232 112.375 114.554 0.088 0.000 2.932 215 T HA 0.746 5.138 4.350 0.071 0.000 0.289 215 T C -1.044 173.777 174.700 0.201 0.000 1.039 215 T CA -0.437 61.731 62.100 0.114 0.000 1.024 215 T CB 1.498 70.411 68.868 0.075 0.000 1.090 215 T HN 1.585 nan 8.240 nan 0.000 0.496 216 F N 3.462 123.424 119.950 0.020 0.000 2.562 216 F HA 0.443 5.000 4.527 0.050 0.000 0.319 216 F C 0.443 176.255 175.800 0.020 0.000 1.154 216 F CA -1.261 56.752 58.000 0.021 0.000 0.931 216 F CB 1.237 40.251 39.000 0.023 0.000 1.198 216 F HN 0.982 nan 8.300 nan 0.000 0.444 217 V N 3.967 123.576 119.914 -0.508 0.000 5.359 217 V HA -0.109 4.054 4.120 0.071 0.000 0.278 217 V C 0.969 176.958 176.094 -0.174 0.000 0.622 217 V CA 1.331 63.394 62.300 -0.395 0.000 0.649 217 V CB -2.204 29.282 31.823 -0.563 0.000 0.408 217 V HN 2.550 nan 8.190 nan 0.000 0.918 218 G N 0.176 108.929 108.800 -0.078 0.000 2.212 218 G HA2 -0.292 3.710 3.960 0.071 0.000 0.266 218 G HA3 -0.292 3.710 3.960 0.071 0.000 0.266 218 G C 0.071 174.977 174.900 0.010 0.000 0.978 218 G CA 0.265 45.351 45.100 -0.024 0.000 0.632 218 G HN 1.413 nan 8.290 nan 0.000 0.537 219 I N 3.351 123.934 120.570 0.022 0.000 2.342 219 I HA 0.327 4.539 4.170 0.071 0.000 0.291 219 I C -1.774 174.402 176.117 0.098 0.000 1.010 219 I CA -2.462 58.877 61.300 0.065 0.000 1.308 219 I CB 1.441 39.490 38.000 0.082 0.000 1.400 219 I HN -0.119 nan 8.210 nan 0.000 0.488 220 P HA 0.070 nan 4.420 nan 0.000 0.267 220 P C -0.726 176.610 177.300 0.060 0.000 1.205 220 P CA 0.016 63.165 63.100 0.082 0.000 0.765 220 P CB 0.833 32.596 31.700 0.106 0.000 0.828 221 V N 2.816 122.746 119.914 0.026 0.000 2.495 221 V HA 0.435 4.597 4.120 0.071 0.000 0.298 221 V C 0.386 176.420 176.094 -0.101 0.000 1.031 221 V CA -0.349 61.944 62.300 -0.012 0.000 0.871 221 V CB 1.659 33.494 31.823 0.020 0.000 0.988 221 V HN 0.585 nan 8.190 nan 0.000 0.432 222 S N 3.814 119.411 115.700 -0.172 0.000 2.552 222 S HA 0.688 5.200 4.470 0.071 0.000 0.314 222 S C -0.886 173.705 174.600 -0.014 0.000 1.099 222 S CA -0.435 57.632 58.200 -0.221 0.000 1.070 222 S CB 1.405 64.208 63.200 -0.662 0.000 0.998 222 S HN 0.477 nan 8.310 nan 0.000 0.474 223 V N 4.693 124.593 119.914 -0.024 0.000 2.370 223 V HA 0.691 4.854 4.120 0.071 0.000 0.283 223 V C 0.624 176.668 176.094 -0.084 0.000 1.023 223 V CA -0.672 61.620 62.300 -0.014 0.000 0.857 223 V CB 1.012 32.759 31.823 -0.128 0.000 0.985 223 V HN 1.021 nan 8.190 nan 0.000 0.443 224 A N 4.367 127.071 122.820 -0.193 0.000 2.340 224 A HA 0.686 5.048 4.320 0.071 0.000 0.268 224 A C 0.758 178.194 177.584 -0.246 0.000 1.100 224 A CA -0.061 51.739 52.037 -0.394 0.000 0.803 224 A CB 0.566 18.989 19.000 -0.961 0.000 1.043 224 A HN 1.041 nan 8.150 nan 0.000 0.488 225 S N 1.193 116.782 115.700 -0.185 0.000 2.633 225 S HA 0.590 5.103 4.470 0.071 0.000 0.257 225 S C 0.528 175.016 174.600 -0.187 0.000 1.265 225 S CA -0.075 58.041 58.200 -0.141 0.000 0.980 225 S CB 0.366 63.532 63.200 -0.057 0.000 1.017 225 S HN 1.808 nan 8.310 nan 0.000 0.577 226 A N -0.055 122.630 122.820 -0.224 0.000 2.302 226 A HA 0.551 4.914 4.320 0.071 0.000 0.285 226 A C 1.138 178.629 177.584 -0.155 0.000 1.105 226 A CA -0.409 51.440 52.037 -0.315 0.000 0.816 226 A CB -0.028 18.585 19.000 -0.645 0.000 1.067 226 A HN 0.838 nan 8.150 nan 0.000 0.489 227 T N 0.743 115.237 114.554 -0.100 0.000 2.894 227 T HA -0.048 4.345 4.350 0.071 0.000 0.258 227 T C 1.251 175.929 174.700 -0.037 0.000 1.043 227 T CA 1.290 63.365 62.100 -0.041 0.000 1.141 227 T CB -0.828 68.051 68.868 0.018 0.000 0.873 227 T HN 0.972 nan 8.240 nan 0.000 0.449 249 C N -2.046 117.208 119.300 -0.078 0.000 3.292 249 C HA 0.902 5.405 4.460 0.071 0.000 0.369 249 C C -1.234 173.700 174.990 -0.093 0.000 1.664 249 C CA -1.286 57.658 59.018 -0.123 0.000 1.204 249 C CB 1.067 28.730 27.740 -0.128 0.000 1.978 249 C HN 0.741 nan 8.230 nan 0.000 0.435 250 N N 0.388 119.025 118.700 -0.105 0.000 2.314 250 N HA 0.704 5.487 4.740 0.071 0.000 0.304 250 N C -1.403 174.147 175.510 0.065 0.000 1.073 250 N CA -0.355 52.697 53.050 0.004 0.000 0.822 250 N CB 1.612 40.125 38.487 0.043 0.000 1.280 250 N HN 0.785 nan 8.380 nan 0.000 0.489 251 L N 1.679 122.960 121.223 0.098 0.000 2.289 251 L HA 0.525 4.908 4.340 0.071 0.000 0.285 251 L C -0.879 176.066 176.870 0.125 0.000 1.049 251 L CA -0.812 54.086 54.840 0.096 0.000 0.804 251 L CB 1.117 43.267 42.059 0.151 0.000 1.195 251 L HN 0.171 nan 8.230 nan 0.000 0.428 252 V N 3.167 123.092 119.914 0.019 0.000 2.350 252 V HA 0.268 4.430 4.120 0.071 0.000 0.285 252 V C -0.860 175.150 176.094 -0.139 0.000 1.014 252 V CA -0.723 61.550 62.300 -0.045 0.000 0.831 252 V CB 1.181 32.973 31.823 -0.052 0.000 1.000 252 V HN 0.593 nan 8.190 nan 0.000 0.433 253 H N 2.673 121.684 119.070 -0.100 0.000 2.556 253 H HA 0.504 5.100 4.556 0.066 0.000 0.310 253 H C -0.280 174.946 175.328 -0.170 0.000 1.057 253 H CA -0.399 55.560 56.048 -0.148 0.000 1.264 253 H CB 1.630 31.338 29.762 -0.090 0.000 1.404 253 H HN 0.428 nan 8.280 nan 0.000 0.462 254 V N 5.681 125.523 119.914 -0.120 0.000 2.368 254 V HA 0.125 4.287 4.120 0.071 0.000 0.266 254 V C -0.358 175.644 176.094 -0.153 0.000 1.045 254 V CA -0.384 61.897 62.300 -0.032 0.000 0.899 254 V CB -0.674 31.213 31.823 0.106 0.000 1.006 254 V HN 0.667 nan 8.190 nan 0.000 0.470 255 Y N 5.889 126.221 120.300 0.054 0.000 2.519 255 Y HA 0.359 4.947 4.550 0.063 0.000 0.324 255 Y C -1.138 174.780 175.900 0.031 0.000 1.214 255 Y CA -1.940 56.178 58.100 0.029 0.000 1.260 255 Y CB 0.772 39.244 38.460 0.020 0.000 1.311 255 Y HN 0.388 nan 8.280 nan 0.000 0.505 256 P HA -0.167 nan 4.420 nan 0.000 0.216 256 P C 0.153 177.514 177.300 0.101 0.000 1.150 256 P CA 1.986 65.152 63.100 0.112 0.000 0.843 256 P CB 0.347 32.100 31.700 0.087 0.000 0.787 257 D N -3.322 117.144 120.400 0.109 0.000 2.500 257 D HA 0.126 4.808 4.640 0.071 0.000 0.217 257 D C 0.438 176.785 176.300 0.078 0.000 1.159 257 D CA 0.503 54.547 54.000 0.073 0.000 0.828 257 D CB 1.002 41.828 40.800 0.043 0.000 1.039 257 D HN 0.104 nan 8.370 nan 0.000 0.512 258 T N -0.196 114.430 114.554 0.119 0.000 2.821 258 T HA 0.408 4.801 4.350 0.071 0.000 0.306 258 T C -1.865 172.932 174.700 0.162 0.000 1.313 258 T CA -0.456 61.713 62.100 0.115 0.000 1.012 258 T CB 1.990 70.900 68.868 0.070 0.000 1.298 258 T HN -0.298 nan 8.240 nan 0.000 0.502 259 V N 3.189 123.175 119.914 0.120 0.000 2.407 259 V HA 0.559 4.722 4.120 0.071 0.000 0.291 259 V C -0.221 175.869 176.094 -0.008 0.000 1.018 259 V CA -0.701 61.630 62.300 0.052 0.000 0.842 259 V CB 1.559 33.386 31.823 0.007 0.000 0.996 259 V HN 0.750 nan 8.190 nan 0.000 0.426 260 V N 5.077 124.999 119.914 0.014 0.000 2.407 260 V HA 0.451 4.614 4.120 0.071 0.000 0.278 260 V C -0.204 175.818 176.094 -0.121 0.000 1.037 260 V CA -0.573 61.749 62.300 0.037 0.000 0.900 260 V CB 1.103 33.019 31.823 0.156 0.000 0.983 260 V HN 0.805 nan 8.190 nan 0.000 0.459 261 H N 2.513 121.665 119.070 0.137 0.000 2.511 261 H HA 0.516 5.105 4.556 0.055 0.000 0.328 261 H C -0.692 174.700 175.328 0.107 0.000 1.044 261 H CA -0.449 55.676 56.048 0.130 0.000 1.212 261 H CB 1.910 31.741 29.762 0.114 0.000 1.428 261 H HN 0.562 nan 8.280 nan 0.000 0.483 262 S N 2.434 118.256 115.700 0.203 0.000 2.473 262 S HA 0.242 4.754 4.470 0.071 0.000 0.307 262 S C 0.245 174.908 174.600 0.106 0.000 1.094 262 S CA -0.794 57.487 58.200 0.135 0.000 1.070 262 S CB 2.076 65.345 63.200 0.115 0.000 1.019 262 S HN 0.292 nan 8.310 nan 0.000 0.480 263 V N 4.642 124.599 119.914 0.073 0.000 2.432 263 V HA 0.267 4.430 4.120 0.071 0.000 0.271 263 V C -0.252 175.861 176.094 0.031 0.000 1.046 263 V CA -0.329 61.995 62.300 0.041 0.000 0.945 263 V CB 0.409 32.251 31.823 0.032 0.000 0.992 263 V HN 0.705 nan 8.190 nan 0.000 0.471 264 I N 8.455 129.036 120.570 0.018 0.000 2.307 264 I HA 0.360 4.573 4.170 0.071 0.000 0.287 264 I C -1.732 174.386 176.117 0.001 0.000 1.054 264 I CA -2.036 59.274 61.300 0.016 0.000 1.218 264 I CB 1.012 39.024 38.000 0.020 0.000 1.398 264 I HN 0.441 nan 8.210 nan 0.000 0.475 265 P HA 0.000 nan 4.420 nan 0.000 0.216 265 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 265 P CB 0.000 31.703 31.700 0.005 0.000 0.726