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 1zvz_1_A DATA FIRST_RESID 0 DATA SEQUENCE MPVFHTRTIE SILEPVAQQI SHLVIMHEEG EVDGKAIPDL TAPVSAVQAA DATA SEQUENCE VSNLVRVGKE TVQTTEDQIL KRDMPPAFIK VENACTKLVR AAQMLQADPY DATA SEQUENCE SVPARDYLID GSRGILSGTS DLLLTFDEAE VRKIIRVCKG ILEYLTVAEV DATA SEQUENCE VETMEDLVTY TKNLGPGMTK MAKMIDERQQ ELTHQEHRVM LVNSMNTVKE DATA SEQUENCE LLPVLISAMK IFVTTKNTKS QGIEEALKNR NFTVEKMSAE INEIIRVLQL DATA SEQUENCE TSW 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.244 176.300 -0.094 0.000 1.140 0 M CA 0.000 55.238 55.300 -0.104 0.000 0.988 0 M CB 0.000 32.538 32.600 -0.104 0.000 1.302 1 P HA 0.393 nan 4.420 nan 0.000 0.330 1 P C -0.380 176.803 177.300 -0.194 0.000 1.414 1 P CA -0.325 62.727 63.100 -0.081 0.000 0.878 1 P CB -0.291 31.404 31.700 -0.008 0.000 2.176 2 V N 0.265 120.274 119.914 0.159 0.000 2.694 2 V HA -0.059 4.067 4.120 0.011 0.000 0.306 2 V C 0.543 176.541 176.094 -0.160 0.000 1.054 2 V CA 0.446 62.725 62.300 -0.036 0.000 1.161 2 V CB -1.130 30.707 31.823 0.024 0.000 0.916 2 V HN 0.196 nan 8.190 nan 0.000 0.490 3 F N 2.919 122.941 119.950 0.121 0.000 2.370 3 F HA 0.282 4.816 4.527 0.012 0.000 0.324 3 F C 1.284 177.174 175.800 0.151 0.000 1.116 3 F CA -0.137 57.941 58.000 0.130 0.000 1.123 3 F CB 0.629 39.688 39.000 0.098 0.000 1.238 3 F HN 0.556 nan 8.300 nan 0.000 0.536 4 H N -0.322 118.914 119.070 0.277 0.000 2.403 4 H HA 0.044 4.606 4.556 0.009 0.000 0.298 4 H C 0.522 175.943 175.328 0.155 0.000 1.059 4 H CA 1.445 57.599 56.048 0.176 0.000 1.363 4 H CB 0.216 30.052 29.762 0.124 0.000 1.410 4 H HN 0.611 nan 8.280 nan 0.000 0.528 5 T N -3.307 111.335 114.554 0.146 0.000 2.901 5 T HA 0.364 4.720 4.350 0.011 0.000 0.293 5 T C 0.820 175.554 174.700 0.055 0.000 1.084 5 T CA -0.994 61.133 62.100 0.046 0.000 1.008 5 T CB 2.091 70.995 68.868 0.059 0.000 1.170 5 T HN 0.152 nan 8.240 nan 0.000 0.509 6 R N -0.018 120.494 120.500 0.020 0.000 2.148 6 R HA -0.023 4.324 4.340 0.011 0.000 0.227 6 R C 2.159 178.459 176.300 -0.001 0.000 1.103 6 R CA 1.555 57.662 56.100 0.013 0.000 0.983 6 R CB -0.730 29.570 30.300 0.000 0.000 0.874 6 R HN 0.726 nan 8.270 nan 0.000 0.451 7 T N 1.502 116.055 114.554 -0.002 0.000 2.701 7 T HA -0.068 4.288 4.350 0.011 0.000 0.263 7 T C 1.928 176.602 174.700 -0.043 0.000 1.040 7 T CA 1.102 63.192 62.100 -0.018 0.000 1.147 7 T CB -0.107 68.755 68.868 -0.010 0.000 0.865 7 T HN 0.134 nan 8.240 nan 0.000 0.426 8 I N 0.866 121.419 120.570 -0.029 0.000 2.286 8 I HA -0.161 4.015 4.170 0.011 0.000 0.248 8 I C 2.727 178.686 176.117 -0.264 0.000 1.115 8 I CA 1.312 62.550 61.300 -0.102 0.000 1.392 8 I CB -0.355 37.646 38.000 0.002 0.000 1.065 8 I HN 0.346 nan 8.210 nan 0.000 0.418 9 E N 1.001 121.129 120.200 -0.120 0.000 2.058 9 E HA -0.263 4.094 4.350 0.011 0.000 0.194 9 E C 2.286 178.815 176.600 -0.118 0.000 0.997 9 E CA 1.942 58.288 56.400 -0.090 0.000 0.801 9 E CB 0.026 29.775 29.700 0.082 0.000 0.746 9 E HN 0.533 nan 8.360 nan 0.000 0.450 10 S N 0.029 115.683 115.700 -0.077 0.000 2.399 10 S HA -0.147 4.330 4.470 0.011 0.000 0.231 10 S C 1.964 176.513 174.600 -0.086 0.000 1.022 10 S CA 1.085 59.248 58.200 -0.060 0.000 0.983 10 S CB -0.423 62.752 63.200 -0.040 0.000 0.803 10 S HN 0.313 nan 8.310 nan 0.000 0.480 11 I N -0.125 120.367 120.570 -0.132 0.000 2.339 11 I HA 0.031 4.208 4.170 0.011 0.000 0.245 11 I C 1.878 177.896 176.117 -0.165 0.000 1.096 11 I CA 0.737 61.960 61.300 -0.129 0.000 1.408 11 I CB -0.096 37.830 38.000 -0.123 0.000 1.092 11 I HN 0.268 nan 8.210 nan 0.000 0.423 12 L N -0.124 120.907 121.223 -0.321 0.000 2.515 12 L HA 0.073 4.419 4.340 0.011 0.000 0.223 12 L C 2.177 178.928 176.870 -0.199 0.000 1.079 12 L CA 1.022 55.645 54.840 -0.362 0.000 0.857 12 L CB -0.638 40.977 42.059 -0.740 0.000 1.050 12 L HN 0.080 nan 8.230 nan 0.000 0.476 13 E N 0.784 120.892 120.200 -0.154 0.000 2.058 13 E HA -0.170 4.187 4.350 0.011 0.000 0.194 13 E C -0.681 175.994 176.600 0.124 0.000 0.997 13 E CA 1.804 58.295 56.400 0.152 0.000 0.801 13 E CB -1.050 28.739 29.700 0.148 0.000 0.746 13 E HN 0.240 nan 8.360 nan 0.000 0.450 14 P HA -0.158 nan 4.420 nan 0.000 0.214 14 P C 1.689 179.027 177.300 0.063 0.000 1.163 14 P CA 1.191 64.320 63.100 0.049 0.000 0.883 14 P CB -0.123 31.590 31.700 0.021 0.000 0.788 15 V N -0.422 119.525 119.914 0.055 0.000 2.515 15 V HA -0.178 3.948 4.120 0.011 0.000 0.250 15 V C 2.150 178.305 176.094 0.102 0.000 1.058 15 V CA 2.094 64.433 62.300 0.065 0.000 1.064 15 V CB -1.357 30.492 31.823 0.044 0.000 0.675 15 V HN 0.038 nan 8.190 nan 0.000 0.461 16 A N -0.779 122.133 122.820 0.152 0.000 1.902 16 A HA -0.269 4.058 4.320 0.011 0.000 0.217 16 A C 2.240 179.913 177.584 0.148 0.000 1.181 16 A CA 1.981 54.139 52.037 0.201 0.000 0.623 16 A CB -0.661 18.564 19.000 0.376 0.000 0.818 16 A HN 0.579 nan 8.150 nan 0.000 0.443 17 Q N -0.226 119.655 119.800 0.135 0.000 2.079 17 Q HA -0.219 4.127 4.340 0.011 0.000 0.200 17 Q C 2.109 178.174 176.000 0.109 0.000 0.974 17 Q CA 2.087 57.953 55.803 0.104 0.000 0.840 17 Q CB -0.268 28.519 28.738 0.082 0.000 0.898 17 Q HN 0.814 nan 8.270 nan 0.000 0.430 18 Q N -0.092 119.769 119.800 0.103 0.000 2.124 18 Q HA -0.094 4.253 4.340 0.011 0.000 0.202 18 Q C 2.215 178.288 176.000 0.122 0.000 0.977 18 Q CA 1.458 57.331 55.803 0.117 0.000 0.850 18 Q CB -0.037 28.753 28.738 0.086 0.000 0.901 18 Q HN 0.403 nan 8.270 nan 0.000 0.429 19 I N 0.486 121.115 120.570 0.098 0.000 2.353 19 I HA -0.255 3.921 4.170 0.011 0.000 0.248 19 I C 2.551 178.716 176.117 0.081 0.000 1.119 19 I CA 1.121 62.468 61.300 0.078 0.000 1.417 19 I CB -0.341 37.704 38.000 0.076 0.000 1.078 19 I HN 0.244 nan 8.210 nan 0.000 0.421 20 S N -0.091 115.668 115.700 0.098 0.000 2.370 20 S HA -0.326 4.150 4.470 0.011 0.000 0.226 20 S C 2.117 176.789 174.600 0.119 0.000 1.033 20 S CA 1.510 59.765 58.200 0.091 0.000 1.011 20 S CB -0.925 62.325 63.200 0.084 0.000 0.852 20 S HN 0.565 nan 8.310 nan 0.000 0.457 21 H N 0.682 119.773 119.070 0.035 0.000 2.326 21 H HA -0.025 4.537 4.556 0.010 0.000 0.301 21 H C 2.256 177.607 175.328 0.038 0.000 1.081 21 H CA 1.549 57.617 56.048 0.032 0.000 1.334 21 H CB -0.225 29.555 29.762 0.029 0.000 1.385 21 H HN 0.432 nan 8.280 nan 0.000 0.504 22 L N 0.958 122.139 121.223 -0.070 0.000 2.042 22 L HA -0.155 4.191 4.340 0.011 0.000 0.210 22 L C 2.486 179.327 176.870 -0.048 0.000 1.076 22 L CA 1.129 55.899 54.840 -0.116 0.000 0.749 22 L CB -0.670 41.367 42.059 -0.038 0.000 0.893 22 L HN 0.112 nan 8.230 nan 0.000 0.432 23 V N -0.230 119.688 119.914 0.007 0.000 2.295 23 V HA -0.325 3.801 4.120 0.011 0.000 0.246 23 V C 2.460 178.579 176.094 0.042 0.000 1.049 23 V CA 2.309 64.637 62.300 0.047 0.000 1.024 23 V CB -0.461 31.390 31.823 0.047 0.000 0.648 23 V HN 0.431 nan 8.190 nan 0.000 0.447 24 I N -0.944 119.635 120.570 0.014 0.000 2.226 24 I HA -0.305 3.871 4.170 0.011 0.000 0.245 24 I C 2.516 178.622 176.117 -0.018 0.000 1.100 24 I CA 1.757 63.063 61.300 0.009 0.000 1.374 24 I CB -0.291 37.735 38.000 0.042 0.000 1.057 24 I HN 0.264 nan 8.210 nan 0.000 0.413 25 M N -0.589 118.958 119.600 -0.089 0.000 2.080 25 M HA -0.289 4.197 4.480 0.011 0.000 0.260 25 M C 2.491 178.800 176.300 0.014 0.000 1.068 25 M CA 1.895 57.140 55.300 -0.091 0.000 1.109 25 M CB -0.720 31.751 32.600 -0.214 0.000 1.342 25 M HN 0.281 nan 8.290 nan 0.000 0.405 26 H N 0.125 119.153 119.070 -0.071 0.000 2.326 26 H HA -0.131 4.432 4.556 0.010 0.000 0.301 26 H C 1.895 177.205 175.328 -0.030 0.000 1.081 26 H CA 2.051 58.074 56.048 -0.042 0.000 1.334 26 H CB -0.129 29.612 29.762 -0.034 0.000 1.385 26 H HN 0.424 nan 8.280 nan 0.000 0.504 27 E N 0.005 120.174 120.200 -0.052 0.000 2.160 27 E HA -0.169 4.187 4.350 0.011 0.000 0.195 27 E C 1.201 177.747 176.600 -0.090 0.000 0.991 27 E CA 1.266 57.605 56.400 -0.100 0.000 0.810 27 E CB 0.134 29.812 29.700 -0.037 0.000 0.742 27 E HN 0.522 nan 8.360 nan 0.000 0.466 28 E N -0.811 119.357 120.200 -0.053 0.000 2.489 28 E HA 0.038 4.395 4.350 0.011 0.000 0.193 28 E C 0.909 177.486 176.600 -0.038 0.000 1.057 28 E CA 0.630 57.008 56.400 -0.036 0.000 0.866 28 E CB 0.745 30.437 29.700 -0.013 0.000 0.916 28 E HN 0.445 nan 8.360 nan 0.000 0.500 29 G N 2.297 111.062 108.800 -0.058 0.000 2.198 29 G HA2 -0.297 3.669 3.960 0.011 0.000 0.260 29 G HA3 -0.297 3.669 3.960 0.011 0.000 0.260 29 G C 0.748 175.654 174.900 0.010 0.000 1.025 29 G CA 0.500 45.578 45.100 -0.037 0.000 0.769 29 G HN 0.238 nan 8.290 nan 0.000 0.507 30 E N -0.689 119.521 120.200 0.017 0.000 2.274 30 E HA -0.019 4.337 4.350 0.011 0.000 0.194 30 E C 2.571 179.190 176.600 0.032 0.000 0.996 30 E CA 1.481 57.892 56.400 0.019 0.000 0.840 30 E CB 0.052 29.753 29.700 0.001 0.000 0.772 30 E HN 1.087 nan 8.360 nan 0.000 0.491 31 V N -2.188 117.758 119.914 0.053 0.000 3.578 31 V HA 0.121 4.248 4.120 0.011 0.000 0.290 31 V C 1.063 177.200 176.094 0.072 0.000 1.376 31 V CA 0.179 62.509 62.300 0.050 0.000 1.083 31 V CB 0.243 32.084 31.823 0.031 0.000 0.911 31 V HN -0.198 nan 8.190 nan 0.000 0.433 32 D N 2.735 123.189 120.400 0.089 0.000 2.178 32 D HA -0.017 4.630 4.640 0.011 0.000 0.202 32 D C 2.184 178.571 176.300 0.144 0.000 0.974 32 D CA 1.876 55.940 54.000 0.107 0.000 0.841 32 D CB -0.224 40.620 40.800 0.073 0.000 0.953 32 D HN 0.576 nan 8.370 nan 0.000 0.478 33 G N -0.266 108.605 108.800 0.119 0.000 2.464 33 G HA2 -0.090 3.876 3.960 0.011 0.000 0.217 33 G HA3 -0.090 3.876 3.960 0.011 0.000 0.217 33 G C 0.708 175.752 174.900 0.241 0.000 1.138 33 G CA 0.229 45.416 45.100 0.146 0.000 0.793 33 G HN 0.165 nan 8.290 nan 0.000 0.539 34 K N 0.121 120.613 120.400 0.153 0.000 2.203 34 K HA 0.631 4.957 4.320 0.011 0.000 0.251 34 K C -0.229 176.270 176.600 -0.169 0.000 0.944 34 K CA -0.704 55.633 56.287 0.084 0.000 0.829 34 K CB 2.172 34.691 32.500 0.032 0.000 1.125 34 K HN 0.089 nan 8.250 nan 0.000 0.430 35 A N 3.464 126.027 122.820 -0.427 0.000 2.545 35 A HA 0.111 4.437 4.320 0.011 0.000 0.253 35 A C -0.021 177.382 177.584 -0.303 0.000 1.074 35 A CA 0.073 51.700 52.037 -0.684 0.000 0.760 35 A CB -0.547 18.124 19.000 -0.549 0.000 1.005 35 A HN 0.687 nan 8.150 nan 0.000 0.506 36 I N 5.594 126.009 120.570 -0.259 0.000 2.416 36 I HA 0.186 4.363 4.170 0.011 0.000 0.288 36 I C -1.464 174.585 176.117 -0.114 0.000 1.051 36 I CA -1.569 59.649 61.300 -0.137 0.000 1.375 36 I CB 1.030 38.970 38.000 -0.100 0.000 1.407 36 I HN 0.560 nan 8.210 nan 0.000 0.516 37 P HA 0.033 nan 4.420 nan 0.000 0.272 37 P C -1.154 176.120 177.300 -0.044 0.000 1.240 37 P CA -0.475 62.591 63.100 -0.056 0.000 0.791 37 P CB 0.272 31.949 31.700 -0.038 0.000 0.978 38 D N 0.882 121.262 120.400 -0.033 0.000 2.502 38 D HA -0.062 4.584 4.640 0.011 0.000 0.249 38 D C 0.558 176.846 176.300 -0.020 0.000 1.188 38 D CA 0.281 54.267 54.000 -0.023 0.000 0.890 38 D CB -0.069 40.721 40.800 -0.017 0.000 1.140 38 D HN 0.292 nan 8.370 nan 0.000 0.505 39 L N 2.040 123.252 121.223 -0.018 0.000 2.685 39 L HA 0.022 4.368 4.340 0.011 0.000 0.233 39 L C 1.841 178.704 176.870 -0.012 0.000 1.173 39 L CA -0.236 54.595 54.840 -0.015 0.000 0.961 39 L CB -0.270 41.780 42.059 -0.015 0.000 1.217 39 L HN 0.354 nan 8.230 nan 0.000 0.478 40 T N 0.681 115.228 114.554 -0.011 0.000 2.684 40 T HA -0.244 4.112 4.350 0.011 0.000 0.267 40 T C 2.124 176.818 174.700 -0.010 0.000 1.036 40 T CA 1.867 63.961 62.100 -0.010 0.000 1.148 40 T CB 0.031 68.894 68.868 -0.009 0.000 0.863 40 T HN 0.528 nan 8.240 nan 0.000 0.436 41 A N 2.223 125.038 122.820 -0.009 0.000 1.841 41 A HA -0.011 4.315 4.320 0.011 0.000 0.214 41 A C 0.387 177.966 177.584 -0.008 0.000 1.195 41 A CA 1.257 53.289 52.037 -0.008 0.000 0.611 41 A CB -1.615 17.381 19.000 -0.007 0.000 0.835 41 A HN 0.410 nan 8.150 nan 0.000 0.443 42 P HA -0.106 nan 4.420 nan 0.000 0.216 42 P C 1.599 178.895 177.300 -0.007 0.000 1.150 42 P CA 1.489 64.585 63.100 -0.006 0.000 0.837 42 P CB -0.280 31.417 31.700 -0.005 0.000 0.786 43 V N 0.291 120.200 119.914 -0.009 0.000 2.427 43 V HA -0.173 3.954 4.120 0.011 0.000 0.248 43 V C 2.666 178.753 176.094 -0.012 0.000 1.051 43 V CA 2.156 64.450 62.300 -0.011 0.000 1.048 43 V CB -1.467 30.347 31.823 -0.015 0.000 0.666 43 V HN 0.155 nan 8.190 nan 0.000 0.456 44 S N 0.387 116.080 115.700 -0.012 0.000 2.383 44 S HA -0.194 4.282 4.470 0.011 0.000 0.229 44 S C 2.201 176.795 174.600 -0.010 0.000 1.030 44 S CA 1.475 59.668 58.200 -0.012 0.000 1.002 44 S CB -0.443 62.751 63.200 -0.011 0.000 0.829 44 S HN 0.664 nan 8.310 nan 0.000 0.467 45 A N 0.900 123.715 122.820 -0.008 0.000 1.930 45 A HA -0.001 4.326 4.320 0.011 0.000 0.217 45 A C 2.313 179.893 177.584 -0.006 0.000 1.175 45 A CA 1.229 53.261 52.037 -0.007 0.000 0.627 45 A CB -0.732 18.264 19.000 -0.006 0.000 0.815 45 A HN 0.345 nan 8.150 nan 0.000 0.443 46 V N -0.035 119.876 119.914 -0.005 0.000 2.295 46 V HA -0.315 3.811 4.120 0.011 0.000 0.246 46 V C 2.709 178.800 176.094 -0.004 0.000 1.049 46 V CA 2.285 64.584 62.300 -0.002 0.000 1.024 46 V CB -0.813 31.009 31.823 -0.001 0.000 0.648 46 V HN 0.765 nan 8.190 nan 0.000 0.447 47 Q N -0.103 119.691 119.800 -0.009 0.000 2.096 47 Q HA -0.254 4.093 4.340 0.011 0.000 0.204 47 Q C 2.246 178.238 176.000 -0.012 0.000 0.982 47 Q CA 2.193 57.989 55.803 -0.012 0.000 0.850 47 Q CB -0.301 28.427 28.738 -0.016 0.000 0.901 47 Q HN 0.644 nan 8.270 nan 0.000 0.422 48 A N 0.452 123.265 122.820 -0.012 0.000 1.933 48 A HA -0.105 4.221 4.320 0.011 0.000 0.218 48 A C 2.220 179.796 177.584 -0.012 0.000 1.175 48 A CA 1.657 53.686 52.037 -0.013 0.000 0.628 48 A CB -0.848 18.145 19.000 -0.012 0.000 0.814 48 A HN 0.557 nan 8.150 nan 0.000 0.444 49 A N -0.726 122.090 122.820 -0.007 0.000 1.929 49 A HA 0.089 4.415 4.320 0.011 0.000 0.216 49 A C 2.201 179.785 177.584 0.000 0.000 1.176 49 A CA 1.536 53.571 52.037 -0.003 0.000 0.628 49 A CB -0.757 18.243 19.000 0.001 0.000 0.816 49 A HN 0.336 nan 8.150 nan 0.000 0.444 50 V N 1.094 121.009 119.914 0.002 0.000 2.295 50 V HA -0.252 3.875 4.120 0.011 0.000 0.246 50 V C 3.027 179.114 176.094 -0.011 0.000 1.049 50 V CA 2.411 64.715 62.300 0.007 0.000 1.024 50 V CB -0.911 30.917 31.823 0.009 0.000 0.648 50 V HN 0.800 nan 8.190 nan 0.000 0.447 51 S N 0.689 116.376 115.700 -0.022 0.000 2.368 51 S HA -0.270 4.206 4.470 0.011 0.000 0.225 51 S C 1.670 176.239 174.600 -0.051 0.000 1.030 51 S CA 2.086 60.262 58.200 -0.040 0.000 0.999 51 S CB -0.949 62.231 63.200 -0.034 0.000 0.844 51 S HN 0.741 nan 8.310 nan 0.000 0.459 52 N N 1.394 120.074 118.700 -0.035 0.000 2.188 52 N HA 0.064 4.811 4.740 0.011 0.000 0.184 52 N C 1.737 177.228 175.510 -0.033 0.000 1.018 52 N CA 0.963 53.992 53.050 -0.034 0.000 0.858 52 N CB -0.295 38.179 38.487 -0.022 0.000 0.989 52 N HN 0.251 nan 8.380 nan 0.000 0.426 53 L N 0.900 122.113 121.223 -0.016 0.000 1.994 53 L HA -0.122 4.225 4.340 0.011 0.000 0.208 53 L C 1.958 178.807 176.870 -0.036 0.000 1.071 53 L CA 1.376 56.225 54.840 0.014 0.000 0.745 53 L CB -0.360 41.731 42.059 0.054 0.000 0.892 53 L HN -0.035 nan 8.230 nan 0.000 0.431 54 V N -0.021 119.822 119.914 -0.118 0.000 2.358 54 V HA -0.273 3.853 4.120 0.011 0.000 0.246 54 V C 2.732 178.563 176.094 -0.438 0.000 1.047 54 V CA 2.028 64.091 62.300 -0.396 0.000 1.035 54 V CB -0.803 30.842 31.823 -0.297 0.000 0.658 54 V HN 0.538 nan 8.190 nan 0.000 0.452 55 R N 0.122 120.489 120.500 -0.222 0.000 2.094 55 R HA -0.171 4.175 4.340 0.011 0.000 0.239 55 R C 2.179 178.401 176.300 -0.130 0.000 1.137 55 R CA 2.222 58.225 56.100 -0.161 0.000 0.943 55 R CB -0.436 29.809 30.300 -0.092 0.000 0.850 55 R HN 0.375 nan 8.270 nan 0.000 0.433 56 V N 0.471 120.337 119.914 -0.079 0.000 2.427 56 V HA -0.099 4.027 4.120 0.011 0.000 0.248 56 V C 2.399 178.516 176.094 0.039 0.000 1.051 56 V CA 1.877 64.169 62.300 -0.014 0.000 1.048 56 V CB -0.716 31.112 31.823 0.008 0.000 0.666 56 V HN 0.697 nan 8.190 nan 0.000 0.456 57 G N -0.154 108.656 108.800 0.016 0.000 2.421 57 G HA2 -0.234 3.732 3.960 0.011 0.000 0.216 57 G HA3 -0.234 3.732 3.960 0.011 0.000 0.216 57 G C 1.667 176.639 174.900 0.120 0.000 1.171 57 G CA 0.766 45.982 45.100 0.193 0.000 0.775 57 G HN 0.447 nan 8.290 nan 0.000 0.543 58 K N 0.350 120.586 120.400 -0.272 0.000 2.057 58 K HA -0.086 4.240 4.320 0.011 0.000 0.207 58 K C 2.443 179.045 176.600 0.005 0.000 1.049 58 K CA 1.321 57.532 56.287 -0.127 0.000 0.931 58 K CB -0.178 32.176 32.500 -0.242 0.000 0.714 58 K HN 0.406 nan 8.250 nan 0.000 0.440 59 E N 0.003 120.197 120.200 -0.009 0.000 2.070 59 E HA -0.199 4.158 4.350 0.011 0.000 0.197 59 E C 2.017 178.654 176.600 0.062 0.000 1.004 59 E CA 1.927 58.340 56.400 0.022 0.000 0.805 59 E CB -0.141 29.568 29.700 0.016 0.000 0.744 59 E HN 0.289 nan 8.360 nan 0.000 0.451 60 T N 0.694 115.313 114.554 0.109 0.000 2.746 60 T HA -0.136 4.221 4.350 0.011 0.000 0.267 60 T C 2.069 176.834 174.700 0.107 0.000 1.039 60 T CA 1.146 63.331 62.100 0.142 0.000 1.142 60 T CB -0.250 68.771 68.868 0.256 0.000 0.866 60 T HN -0.017 nan 8.240 nan 0.000 0.444 61 V N 2.378 122.363 119.914 0.119 0.000 2.469 61 V HA -0.196 3.931 4.120 0.011 0.000 0.251 61 V C 2.454 178.583 176.094 0.059 0.000 1.064 61 V CA 1.739 64.093 62.300 0.090 0.000 1.066 61 V CB -0.695 31.216 31.823 0.147 0.000 0.667 61 V HN 0.678 nan 8.190 nan 0.000 0.461 62 Q N -1.195 118.637 119.800 0.054 0.000 2.319 62 Q HA 0.086 4.433 4.340 0.011 0.000 0.209 62 Q C 0.772 176.791 176.000 0.032 0.000 0.884 62 Q CA 0.467 56.292 55.803 0.036 0.000 0.938 62 Q CB 0.217 28.972 28.738 0.029 0.000 1.098 62 Q HN 0.538 nan 8.270 nan 0.000 0.517 63 T N 1.305 115.884 114.554 0.041 0.000 3.268 63 T HA 0.201 4.558 4.350 0.011 0.000 0.258 63 T C -0.528 174.199 174.700 0.046 0.000 0.966 63 T CA 0.025 62.149 62.100 0.039 0.000 0.952 63 T CB 0.494 69.386 68.868 0.040 0.000 1.132 63 T HN 0.085 nan 8.240 nan 0.000 0.536 64 T N 1.473 116.051 114.554 0.040 0.000 2.912 64 T HA 0.285 4.641 4.350 0.011 0.000 0.299 64 T C 0.901 175.615 174.700 0.023 0.000 1.052 64 T CA -0.717 61.406 62.100 0.038 0.000 0.996 64 T CB 1.565 70.458 68.868 0.041 0.000 1.070 64 T HN 0.185 nan 8.240 nan 0.000 0.465 65 E N 2.762 122.975 120.200 0.021 0.000 2.285 65 E HA -0.053 4.304 4.350 0.011 0.000 0.194 65 E C 0.296 176.900 176.600 0.008 0.000 0.997 65 E CA 0.456 56.864 56.400 0.013 0.000 0.845 65 E CB -0.122 29.585 29.700 0.013 0.000 0.782 65 E HN 0.622 nan 8.360 nan 0.000 0.491 66 D N 1.445 121.850 120.400 0.009 0.000 2.363 66 D HA -0.018 4.628 4.640 0.011 0.000 0.263 66 D C 0.522 176.815 176.300 -0.013 0.000 1.258 66 D CA 0.064 54.063 54.000 -0.002 0.000 0.907 66 D CB 1.324 42.123 40.800 -0.001 0.000 1.107 66 D HN -0.011 nan 8.370 nan 0.000 0.495 67 Q N 3.010 122.801 119.800 -0.015 0.000 2.187 67 Q HA 0.007 4.353 4.340 0.011 0.000 0.199 67 Q C 1.644 177.625 176.000 -0.031 0.000 0.957 67 Q CA 1.023 56.815 55.803 -0.019 0.000 0.857 67 Q CB 0.115 28.845 28.738 -0.014 0.000 0.929 67 Q HN 0.619 nan 8.270 nan 0.000 0.453 68 I N -0.581 119.967 120.570 -0.036 0.000 2.333 68 I HA -0.155 4.021 4.170 0.011 0.000 0.246 68 I C 1.821 177.893 176.117 -0.075 0.000 1.106 68 I CA 0.440 61.710 61.300 -0.050 0.000 1.411 68 I CB -0.347 37.626 38.000 -0.045 0.000 1.082 68 I HN 0.195 nan 8.210 nan 0.000 0.420 69 L N 0.833 122.008 121.223 -0.081 0.000 2.127 69 L HA -0.214 4.132 4.340 0.011 0.000 0.211 69 L C 2.367 179.163 176.870 -0.124 0.000 1.089 69 L CA 1.871 56.634 54.840 -0.128 0.000 0.757 69 L CB -0.663 41.328 42.059 -0.114 0.000 0.899 69 L HN 0.128 nan 8.230 nan 0.000 0.434 70 K N -0.511 119.845 120.400 -0.073 0.000 2.057 70 K HA -0.211 4.115 4.320 0.011 0.000 0.207 70 K C 2.192 178.753 176.600 -0.065 0.000 1.049 70 K CA 1.814 58.071 56.287 -0.050 0.000 0.931 70 K CB -0.016 32.469 32.500 -0.025 0.000 0.714 70 K HN 0.516 nan 8.250 nan 0.000 0.440 71 R N -0.730 119.726 120.500 -0.073 0.000 2.189 71 R HA 0.058 4.404 4.340 0.011 0.000 0.203 71 R C 1.034 177.269 176.300 -0.109 0.000 1.012 71 R CA 1.218 57.273 56.100 -0.074 0.000 1.015 71 R CB 0.070 30.337 30.300 -0.055 0.000 0.938 71 R HN 0.002 nan 8.270 nan 0.000 0.472 72 D N 0.473 120.793 120.400 -0.133 0.000 2.333 72 D HA -0.012 4.634 4.640 0.011 0.000 0.208 72 D C 1.640 177.800 176.300 -0.233 0.000 0.984 72 D CA 0.762 54.668 54.000 -0.156 0.000 0.873 72 D CB 0.162 40.879 40.800 -0.138 0.000 0.935 72 D HN 0.262 nan 8.370 nan 0.000 0.521 73 M N 0.413 119.835 119.600 -0.297 0.000 2.216 73 M HA 0.013 4.499 4.480 0.011 0.000 0.264 73 M C -1.136 174.683 176.300 -0.802 0.000 1.080 73 M CA 1.099 56.112 55.300 -0.478 0.000 1.153 73 M CB -0.486 31.862 32.600 -0.421 0.000 1.356 73 M HN -0.162 nan 8.290 nan 0.000 0.432 74 P HA -0.110 nan 4.420 nan 0.000 0.216 74 P C -1.523 175.527 177.300 -0.417 0.000 1.153 74 P CA 1.700 64.455 63.100 -0.575 0.000 0.858 74 P CB -1.384 30.238 31.700 -0.130 0.000 0.789 75 P HA -0.151 nan 4.420 nan 0.000 0.219 75 P C 1.358 178.562 177.300 -0.159 0.000 1.146 75 P CA 1.842 64.847 63.100 -0.158 0.000 0.808 75 P CB -0.639 30.988 31.700 -0.122 0.000 0.779 76 A N -1.289 121.362 122.820 -0.282 0.000 1.930 76 A HA -0.141 4.186 4.320 0.011 0.000 0.217 76 A C 1.994 179.557 177.584 -0.035 0.000 1.175 76 A CA 1.146 53.077 52.037 -0.178 0.000 0.627 76 A CB -1.703 17.166 19.000 -0.217 0.000 0.815 76 A HN 0.155 nan 8.150 nan 0.000 0.443 77 F N -0.070 119.882 119.950 0.004 0.000 2.134 77 F HA -0.144 4.390 4.527 0.012 0.000 0.299 77 F C 2.172 177.975 175.800 0.005 0.000 1.097 77 F CA 0.853 58.857 58.000 0.007 0.000 1.264 77 F CB -0.440 38.562 39.000 0.004 0.000 1.001 77 F HN 0.107 nan 8.300 nan 0.000 0.479 78 I N 0.411 121.077 120.570 0.160 0.000 2.208 78 I HA -0.314 3.862 4.170 0.011 0.000 0.245 78 I C 2.517 178.671 176.117 0.062 0.000 1.097 78 I CA 1.457 62.810 61.300 0.089 0.000 1.363 78 I CB -0.448 37.580 38.000 0.047 0.000 1.051 78 I HN 0.101 nan 8.210 nan 0.000 0.413 79 K N 0.865 121.293 120.400 0.047 0.000 2.026 79 K HA -0.153 4.173 4.320 0.011 0.000 0.208 79 K C 2.089 178.721 176.600 0.052 0.000 1.048 79 K CA 1.510 57.821 56.287 0.040 0.000 0.929 79 K CB 0.016 32.533 32.500 0.027 0.000 0.713 79 K HN 0.093 nan 8.250 nan 0.000 0.439 80 V N 1.594 121.553 119.914 0.075 0.000 2.427 80 V HA -0.205 3.921 4.120 0.011 0.000 0.248 80 V C 1.966 178.093 176.094 0.055 0.000 1.051 80 V CA 1.830 64.174 62.300 0.073 0.000 1.048 80 V CB -0.444 31.441 31.823 0.103 0.000 0.666 80 V HN 0.384 nan 8.190 nan 0.000 0.456 81 E N 0.345 120.583 120.200 0.063 0.000 2.058 81 E HA -0.276 4.080 4.350 0.011 0.000 0.194 81 E C 2.165 178.774 176.600 0.015 0.000 0.997 81 E CA 1.624 58.047 56.400 0.037 0.000 0.801 81 E CB -0.270 29.458 29.700 0.047 0.000 0.746 81 E HN 0.568 nan 8.360 nan 0.000 0.450 82 N N 0.596 119.309 118.700 0.021 0.000 2.069 82 N HA -0.177 4.570 4.740 0.011 0.000 0.191 82 N C 1.624 177.131 175.510 -0.006 0.000 1.031 82 N CA 1.703 54.757 53.050 0.007 0.000 0.852 82 N CB -0.253 38.246 38.487 0.020 0.000 1.018 82 N HN 0.163 nan 8.380 nan 0.000 0.423 83 A N -0.176 122.650 122.820 0.011 0.000 1.908 83 A HA -0.177 4.149 4.320 0.011 0.000 0.218 83 A C 2.808 180.383 177.584 -0.015 0.000 1.181 83 A CA 1.671 53.714 52.037 0.009 0.000 0.627 83 A CB -1.455 17.561 19.000 0.027 0.000 0.818 83 A HN 0.595 nan 8.150 nan 0.000 0.445 84 C N -0.038 119.253 119.300 -0.014 0.000 2.440 84 C HA -0.088 4.378 4.460 0.011 0.000 0.278 84 C C 3.246 178.199 174.990 -0.062 0.000 1.295 84 C CA 2.122 61.124 59.018 -0.027 0.000 1.738 84 C CB -1.489 26.243 27.740 -0.013 0.000 1.987 84 C HN 0.774 nan 8.230 nan 0.000 0.492 85 T N -1.021 113.487 114.554 -0.076 0.000 2.788 85 T HA -0.176 4.180 4.350 0.011 0.000 0.268 85 T C 1.736 176.298 174.700 -0.231 0.000 1.044 85 T CA 1.586 63.612 62.100 -0.122 0.000 1.139 85 T CB -0.455 68.350 68.868 -0.105 0.000 0.867 85 T HN 0.651 nan 8.240 nan 0.000 0.454 86 K N 0.343 120.588 120.400 -0.259 0.000 2.057 86 K HA 0.071 4.398 4.320 0.011 0.000 0.206 86 K C 2.172 178.602 176.600 -0.283 0.000 1.050 86 K CA 0.855 56.863 56.287 -0.466 0.000 0.935 86 K CB -0.339 32.041 32.500 -0.201 0.000 0.715 86 K HN 0.169 nan 8.250 nan 0.000 0.439 87 L N 0.773 121.924 121.223 -0.121 0.000 2.017 87 L HA -0.164 4.182 4.340 0.011 0.000 0.208 87 L C 2.276 179.106 176.870 -0.066 0.000 1.073 87 L CA 1.415 56.221 54.840 -0.057 0.000 0.745 87 L CB -0.778 41.262 42.059 -0.031 0.000 0.894 87 L HN -0.047 nan 8.230 nan 0.000 0.432 88 V N -0.654 119.209 119.914 -0.085 0.000 2.343 88 V HA -0.281 3.845 4.120 0.011 0.000 0.247 88 V C 2.755 178.802 176.094 -0.079 0.000 1.051 88 V CA 1.667 63.925 62.300 -0.070 0.000 1.036 88 V CB -0.568 31.215 31.823 -0.067 0.000 0.654 88 V HN 0.390 nan 8.190 nan 0.000 0.451 89 R N 1.025 121.435 120.500 -0.150 0.000 2.081 89 R HA -0.068 4.278 4.340 0.011 0.000 0.235 89 R C 2.165 178.452 176.300 -0.020 0.000 1.131 89 R CA 1.905 57.918 56.100 -0.144 0.000 0.960 89 R CB -1.077 28.995 30.300 -0.381 0.000 0.856 89 R HN 0.444 nan 8.270 nan 0.000 0.436 90 A N 0.226 123.050 122.820 0.005 0.000 1.902 90 A HA -0.058 4.269 4.320 0.011 0.000 0.217 90 A C 2.374 179.988 177.584 0.049 0.000 1.181 90 A CA 1.890 53.996 52.037 0.115 0.000 0.623 90 A CB -1.081 17.991 19.000 0.121 0.000 0.818 90 A HN 0.470 nan 8.150 nan 0.000 0.443 91 A N -0.784 122.043 122.820 0.012 0.000 1.902 91 A HA -0.230 4.097 4.320 0.011 0.000 0.217 91 A C 2.137 179.725 177.584 0.006 0.000 1.181 91 A CA 1.694 53.732 52.037 0.002 0.000 0.623 91 A CB -0.598 18.396 19.000 -0.010 0.000 0.818 91 A HN 0.660 nan 8.150 nan 0.000 0.443 92 Q N -1.056 118.748 119.800 0.007 0.000 2.061 92 Q HA -0.187 4.160 4.340 0.011 0.000 0.204 92 Q C 2.254 178.270 176.000 0.026 0.000 0.984 92 Q CA 1.875 57.685 55.803 0.012 0.000 0.846 92 Q CB -0.290 28.453 28.738 0.008 0.000 0.902 92 Q HN 0.734 nan 8.270 nan 0.000 0.421 93 M N -0.119 119.508 119.600 0.046 0.000 2.117 93 M HA -0.188 4.298 4.480 0.011 0.000 0.262 93 M C 1.909 178.232 176.300 0.038 0.000 1.065 93 M CA 1.048 56.382 55.300 0.056 0.000 1.114 93 M CB -0.168 32.487 32.600 0.092 0.000 1.361 93 M HN 0.171 nan 8.290 nan 0.000 0.408 94 L N 0.319 121.557 121.223 0.026 0.000 2.131 94 L HA -0.173 4.173 4.340 0.011 0.000 0.210 94 L C 2.379 179.247 176.870 -0.003 0.000 1.092 94 L CA 1.782 56.623 54.840 0.002 0.000 0.759 94 L CB -1.183 40.868 42.059 -0.014 0.000 0.903 94 L HN 0.387 nan 8.230 nan 0.000 0.435 95 Q N -1.311 118.491 119.800 0.004 0.000 2.124 95 Q HA -0.168 4.179 4.340 0.011 0.000 0.202 95 Q C 2.234 178.242 176.000 0.012 0.000 0.977 95 Q CA 1.693 57.498 55.803 0.004 0.000 0.850 95 Q CB -0.098 28.642 28.738 0.004 0.000 0.901 95 Q HN 0.563 nan 8.270 nan 0.000 0.429 96 A N 0.397 123.230 122.820 0.021 0.000 1.930 96 A HA -0.079 4.247 4.320 0.011 0.000 0.215 96 A C 0.587 178.195 177.584 0.040 0.000 1.176 96 A CA 1.053 53.107 52.037 0.029 0.000 0.632 96 A CB 0.361 19.380 19.000 0.031 0.000 0.819 96 A HN 0.265 nan 8.150 nan 0.000 0.445 97 D N -2.112 118.314 120.400 0.043 0.000 2.365 97 D HA 0.247 4.893 4.640 0.011 0.000 0.235 97 D C -2.536 173.787 176.300 0.040 0.000 1.368 97 D CA -1.595 52.447 54.000 0.071 0.000 1.001 97 D CB 1.510 42.363 40.800 0.088 0.000 1.364 97 D HN -0.056 nan 8.370 nan 0.000 0.577 98 P HA -0.065 nan 4.420 nan 0.000 0.234 98 P C 0.449 177.569 177.300 -0.300 0.000 1.167 98 P CA 0.616 63.610 63.100 -0.176 0.000 0.763 98 P CB -0.043 31.491 31.700 -0.278 0.000 0.835 99 Y N -0.824 119.484 120.300 0.013 0.000 2.485 99 Y HA 0.203 4.759 4.550 0.010 0.000 0.260 99 Y C 1.418 177.326 175.900 0.014 0.000 1.173 99 Y CA -0.366 57.741 58.100 0.013 0.000 1.252 99 Y CB -0.108 38.359 38.460 0.010 0.000 1.123 99 Y HN -0.135 nan 8.280 nan 0.000 0.524 100 S N 0.356 116.123 115.700 0.111 0.000 2.546 100 S HA 0.002 4.478 4.470 0.011 0.000 0.290 100 S C 1.368 176.002 174.600 0.057 0.000 1.262 100 S CA -0.204 58.041 58.200 0.075 0.000 1.083 100 S CB 0.449 63.681 63.200 0.054 0.000 0.859 100 S HN 0.231 nan 8.310 nan 0.000 0.495 101 V N 8.213 128.157 119.914 0.051 0.000 2.323 101 V HA -0.033 4.094 4.120 0.011 0.000 0.244 101 V C -0.676 175.415 176.094 -0.005 0.000 1.041 101 V CA 1.374 63.701 62.300 0.045 0.000 1.025 101 V CB -1.514 30.332 31.823 0.038 0.000 0.656 101 V HN 0.673 nan 8.190 nan 0.000 0.451 102 P HA -0.173 nan 4.420 nan 0.000 0.216 102 P C 1.676 178.844 177.300 -0.220 0.000 1.150 102 P CA 2.018 65.002 63.100 -0.193 0.000 0.843 102 P CB -0.142 31.455 31.700 -0.172 0.000 0.787 103 A N -0.166 122.636 122.820 -0.031 0.000 1.902 103 A HA -0.227 4.099 4.320 0.011 0.000 0.217 103 A C 2.257 179.852 177.584 0.018 0.000 1.181 103 A CA 1.670 53.750 52.037 0.071 0.000 0.623 103 A CB -1.055 17.984 19.000 0.065 0.000 0.818 103 A HN 0.082 nan 8.150 nan 0.000 0.443 104 R N -0.257 120.217 120.500 -0.044 0.000 2.075 104 R HA -0.084 4.262 4.340 0.011 0.000 0.232 104 R C 1.626 177.758 176.300 -0.280 0.000 1.126 104 R CA 1.408 57.415 56.100 -0.155 0.000 0.963 104 R CB -0.311 29.930 30.300 -0.099 0.000 0.858 104 R HN 0.479 nan 8.270 nan 0.000 0.435 105 D N -0.300 120.014 120.400 -0.142 0.000 2.117 105 D HA -0.172 4.475 4.640 0.011 0.000 0.197 105 D C 1.663 177.936 176.300 -0.046 0.000 0.987 105 D CA 1.295 55.245 54.000 -0.085 0.000 0.829 105 D CB -0.174 40.577 40.800 -0.081 0.000 0.961 105 D HN 0.199 nan 8.370 nan 0.000 0.460 106 Y N 0.571 120.849 120.300 -0.037 0.000 2.224 106 Y HA -0.113 4.443 4.550 0.010 0.000 0.289 106 Y C 2.229 178.100 175.900 -0.048 0.000 1.146 106 Y CA 0.169 58.251 58.100 -0.029 0.000 1.182 106 Y CB -0.583 37.866 38.460 -0.018 0.000 0.983 106 Y HN -0.049 nan 8.280 nan 0.000 0.524 107 L N -0.731 120.538 121.223 0.077 0.000 2.017 107 L HA -0.206 4.141 4.340 0.011 0.000 0.208 107 L C 2.231 179.085 176.870 -0.027 0.000 1.073 107 L CA 1.476 56.316 54.840 -0.000 0.000 0.745 107 L CB -1.303 40.723 42.059 -0.056 0.000 0.894 107 L HN 0.119 nan 8.230 nan 0.000 0.432 108 I N -0.392 120.127 120.570 -0.085 0.000 2.202 108 I HA -0.240 3.937 4.170 0.011 0.000 0.242 108 I C 2.113 178.237 176.117 0.012 0.000 1.091 108 I CA 1.246 62.512 61.300 -0.058 0.000 1.368 108 I CB -0.540 37.401 38.000 -0.100 0.000 1.058 108 I HN 0.231 nan 8.210 nan 0.000 0.410 109 D N 0.204 120.628 120.400 0.039 0.000 2.144 109 D HA -0.097 4.549 4.640 0.011 0.000 0.200 109 D C 2.285 178.625 176.300 0.067 0.000 0.978 109 D CA 1.464 55.504 54.000 0.068 0.000 0.833 109 D CB -0.556 40.304 40.800 0.100 0.000 0.961 109 D HN 0.409 nan 8.370 nan 0.000 0.470 110 G N 0.279 109.120 108.800 0.068 0.000 2.404 110 G HA2 -0.203 3.764 3.960 0.011 0.000 0.215 110 G HA3 -0.203 3.764 3.960 0.011 0.000 0.215 110 G C 1.874 176.795 174.900 0.035 0.000 1.174 110 G CA 0.854 45.981 45.100 0.044 0.000 0.780 110 G HN 0.213 nan 8.290 nan 0.000 0.537 111 S N 0.271 115.989 115.700 0.031 0.000 2.359 111 S HA -0.090 4.386 4.470 0.011 0.000 0.224 111 S C 2.373 177.001 174.600 0.046 0.000 1.035 111 S CA 1.043 59.262 58.200 0.032 0.000 1.018 111 S CB -0.215 62.999 63.200 0.023 0.000 0.876 111 S HN 0.358 nan 8.310 nan 0.000 0.448 112 R N 0.439 120.967 120.500 0.048 0.000 2.091 112 R HA -0.082 4.265 4.340 0.011 0.000 0.238 112 R C 2.649 178.985 176.300 0.060 0.000 1.136 112 R CA 1.288 57.422 56.100 0.057 0.000 0.959 112 R CB -0.755 29.576 30.300 0.052 0.000 0.856 112 R HN 0.495 nan 8.270 nan 0.000 0.437 113 G N 1.221 110.053 108.800 0.053 0.000 2.402 113 G HA2 -0.196 3.770 3.960 0.011 0.000 0.216 113 G HA3 -0.196 3.770 3.960 0.011 0.000 0.216 113 G C 1.375 176.308 174.900 0.055 0.000 1.162 113 G CA 0.325 45.456 45.100 0.052 0.000 0.777 113 G HN 0.066 nan 8.290 nan 0.000 0.539 114 I N 0.634 121.235 120.570 0.052 0.000 2.163 114 I HA -0.116 4.061 4.170 0.011 0.000 0.243 114 I C 2.664 178.821 176.117 0.067 0.000 1.085 114 I CA 0.899 62.232 61.300 0.054 0.000 1.347 114 I CB -1.093 36.933 38.000 0.043 0.000 1.044 114 I HN 0.174 nan 8.210 nan 0.000 0.408 115 L N 0.479 121.748 121.223 0.076 0.000 2.017 115 L HA -0.194 4.152 4.340 0.011 0.000 0.208 115 L C 2.759 179.702 176.870 0.121 0.000 1.073 115 L CA 2.146 57.048 54.840 0.103 0.000 0.745 115 L CB -0.893 41.240 42.059 0.123 0.000 0.894 115 L HN 0.158 nan 8.230 nan 0.000 0.432 116 S N -0.677 115.085 115.700 0.103 0.000 2.368 116 S HA -0.100 4.377 4.470 0.011 0.000 0.224 116 S C 2.023 176.674 174.600 0.083 0.000 1.029 116 S CA 1.186 59.445 58.200 0.097 0.000 0.988 116 S CB -0.871 62.372 63.200 0.072 0.000 0.838 116 S HN 0.666 nan 8.310 nan 0.000 0.462 117 G N 0.170 109.012 108.800 0.071 0.000 2.402 117 G HA2 -0.131 3.836 3.960 0.011 0.000 0.216 117 G HA3 -0.131 3.836 3.960 0.011 0.000 0.216 117 G C 1.499 176.444 174.900 0.076 0.000 1.162 117 G CA 1.430 46.567 45.100 0.062 0.000 0.777 117 G HN 0.567 nan 8.290 nan 0.000 0.539 118 T N 0.579 115.185 114.554 0.087 0.000 2.821 118 T HA -0.103 4.254 4.350 0.011 0.000 0.267 118 T C 2.630 177.386 174.700 0.094 0.000 1.046 118 T CA 1.462 63.617 62.100 0.090 0.000 1.139 118 T CB -0.257 68.653 68.868 0.069 0.000 0.871 118 T HN 0.316 nan 8.240 nan 0.000 0.454 119 S N 1.121 116.889 115.700 0.114 0.000 2.356 119 S HA -0.186 4.291 4.470 0.011 0.000 0.223 119 S C 1.761 176.434 174.600 0.121 0.000 1.032 119 S CA 1.499 59.793 58.200 0.157 0.000 1.005 119 S CB -0.598 62.756 63.200 0.258 0.000 0.867 119 S HN 0.375 nan 8.310 nan 0.000 0.449 120 D N 1.273 121.723 120.400 0.083 0.000 2.104 120 D HA -0.105 4.541 4.640 0.011 0.000 0.194 120 D C 1.968 178.276 176.300 0.013 0.000 0.994 120 D CA 1.122 55.142 54.000 0.032 0.000 0.830 120 D CB -0.674 40.125 40.800 -0.002 0.000 0.959 120 D HN 0.422 nan 8.370 nan 0.000 0.452 121 L N 0.275 121.521 121.223 0.039 0.000 1.989 121 L HA -0.176 4.170 4.340 0.011 0.000 0.211 121 L C 2.316 179.291 176.870 0.175 0.000 1.071 121 L CA 1.188 56.068 54.840 0.067 0.000 0.749 121 L CB -0.185 41.968 42.059 0.157 0.000 0.890 121 L HN 0.017 nan 8.230 nan 0.000 0.431 122 L N -0.788 120.549 121.223 0.190 0.000 2.093 122 L HA -0.245 4.102 4.340 0.011 0.000 0.208 122 L C 2.522 179.500 176.870 0.181 0.000 1.085 122 L CA 1.039 56.009 54.840 0.217 0.000 0.755 122 L CB -0.458 41.672 42.059 0.118 0.000 0.904 122 L HN 0.348 nan 8.230 nan 0.000 0.435 123 L N -0.707 120.584 121.223 0.113 0.000 2.093 123 L HA -0.197 4.149 4.340 0.011 0.000 0.208 123 L C 2.598 179.481 176.870 0.022 0.000 1.085 123 L CA 1.443 56.320 54.840 0.062 0.000 0.755 123 L CB -0.476 41.595 42.059 0.019 0.000 0.904 123 L HN 0.305 nan 8.230 nan 0.000 0.435 124 T N -0.513 114.028 114.554 -0.022 0.000 2.746 124 T HA -0.191 4.166 4.350 0.011 0.000 0.267 124 T C 1.584 176.211 174.700 -0.122 0.000 1.039 124 T CA 1.422 63.450 62.100 -0.120 0.000 1.142 124 T CB -0.327 68.401 68.868 -0.233 0.000 0.866 124 T HN 0.169 nan 8.240 nan 0.000 0.444 125 F N 1.261 121.213 119.950 0.003 0.000 2.146 125 F HA -0.057 4.476 4.527 0.010 0.000 0.298 125 F C 2.369 178.179 175.800 0.016 0.000 1.096 125 F CA 1.107 59.114 58.000 0.013 0.000 1.275 125 F CB -0.234 38.778 39.000 0.021 0.000 1.008 125 F HN 0.143 nan 8.300 nan 0.000 0.480 126 D N 0.137 120.663 120.400 0.210 0.000 2.117 126 D HA -0.184 4.462 4.640 0.011 0.000 0.197 126 D C 1.927 178.282 176.300 0.093 0.000 0.987 126 D CA 1.492 55.578 54.000 0.144 0.000 0.829 126 D CB -0.054 40.835 40.800 0.148 0.000 0.961 126 D HN 0.285 nan 8.370 nan 0.000 0.460 127 E N -0.208 120.019 120.200 0.045 0.000 2.118 127 E HA -0.186 4.170 4.350 0.011 0.000 0.195 127 E C 2.109 178.719 176.600 0.017 0.000 0.992 127 E CA 0.984 57.388 56.400 0.007 0.000 0.804 127 E CB -0.166 29.513 29.700 -0.036 0.000 0.741 127 E HN 0.381 nan 8.360 nan 0.000 0.458 128 A N 1.391 124.229 122.820 0.029 0.000 1.902 128 A HA -0.201 4.125 4.320 0.011 0.000 0.217 128 A C 1.980 179.598 177.584 0.057 0.000 1.181 128 A CA 1.184 53.244 52.037 0.038 0.000 0.623 128 A CB -0.235 18.799 19.000 0.055 0.000 0.818 128 A HN 0.062 nan 8.150 nan 0.000 0.443 129 E N -0.092 120.156 120.200 0.080 0.000 2.106 129 E HA -0.103 4.253 4.350 0.011 0.000 0.192 129 E C 2.178 178.805 176.600 0.046 0.000 0.984 129 E CA 1.229 57.669 56.400 0.066 0.000 0.806 129 E CB -0.555 29.190 29.700 0.075 0.000 0.750 129 E HN 0.390 nan 8.360 nan 0.000 0.458 130 V N 1.365 121.307 119.914 0.047 0.000 2.427 130 V HA -0.220 3.906 4.120 0.011 0.000 0.248 130 V C 2.377 178.483 176.094 0.019 0.000 1.051 130 V CA 1.512 63.833 62.300 0.035 0.000 1.048 130 V CB -0.420 31.428 31.823 0.041 0.000 0.666 130 V HN 0.185 nan 8.190 nan 0.000 0.456 131 R N 0.008 120.517 120.500 0.016 0.000 2.120 131 R HA -0.154 4.192 4.340 0.011 0.000 0.234 131 R C 2.374 178.680 176.300 0.009 0.000 1.123 131 R CA 1.283 57.387 56.100 0.007 0.000 0.975 131 R CB -0.271 30.032 30.300 0.003 0.000 0.866 131 R HN 0.512 nan 8.270 nan 0.000 0.446 132 K N 0.399 120.808 120.400 0.015 0.000 2.097 132 K HA -0.092 4.234 4.320 0.011 0.000 0.206 132 K C 2.025 178.629 176.600 0.007 0.000 1.049 132 K CA 1.196 57.491 56.287 0.012 0.000 0.933 132 K CB -0.073 32.438 32.500 0.018 0.000 0.717 132 K HN 0.163 nan 8.250 nan 0.000 0.442 133 I N 0.782 121.357 120.570 0.009 0.000 2.252 133 I HA -0.247 3.930 4.170 0.011 0.000 0.245 133 I C 2.140 178.257 176.117 -0.000 0.000 1.102 133 I CA 1.160 62.462 61.300 0.004 0.000 1.385 133 I CB -0.194 37.811 38.000 0.008 0.000 1.064 133 I HN 0.092 nan 8.210 nan 0.000 0.414 134 I N 0.343 120.913 120.570 0.000 0.000 2.315 134 I HA -0.242 3.934 4.170 0.011 0.000 0.248 134 I C 2.668 178.783 176.117 -0.003 0.000 1.117 134 I CA 1.189 62.487 61.300 -0.003 0.000 1.404 134 I CB -0.358 37.640 38.000 -0.005 0.000 1.071 134 I HN 0.130 nan 8.210 nan 0.000 0.419 135 R N 0.109 120.607 120.500 -0.003 0.000 2.096 135 R HA -0.114 4.232 4.340 0.011 0.000 0.235 135 R C 2.307 178.603 176.300 -0.007 0.000 1.127 135 R CA 1.172 57.270 56.100 -0.004 0.000 0.968 135 R CB -0.343 29.955 30.300 -0.003 0.000 0.861 135 R HN 0.237 nan 8.270 nan 0.000 0.440 136 V N 0.221 120.129 119.914 -0.009 0.000 2.358 136 V HA -0.302 3.825 4.120 0.011 0.000 0.246 136 V C 2.450 178.537 176.094 -0.012 0.000 1.047 136 V CA 1.587 63.878 62.300 -0.015 0.000 1.035 136 V CB -0.394 31.419 31.823 -0.016 0.000 0.658 136 V HN 0.459 nan 8.190 nan 0.000 0.452 137 C N -0.174 119.122 119.300 -0.007 0.000 2.429 137 C HA -0.151 4.315 4.460 0.011 0.000 0.277 137 C C 2.723 177.715 174.990 0.003 0.000 1.262 137 C CA 0.893 59.909 59.018 -0.003 0.000 1.733 137 C CB -1.002 26.735 27.740 -0.005 0.000 2.010 137 C HN 0.527 nan 8.230 nan 0.000 0.483 138 K N 0.548 120.950 120.400 0.002 0.000 2.148 138 K HA -0.054 4.272 4.320 0.011 0.000 0.204 138 K C 2.240 178.850 176.600 0.017 0.000 1.050 138 K CA 1.416 57.708 56.287 0.009 0.000 0.942 138 K CB -0.452 32.051 32.500 0.005 0.000 0.724 138 K HN 0.609 nan 8.250 nan 0.000 0.446 139 G N 1.653 110.458 108.800 0.008 0.000 2.440 139 G HA2 -0.235 3.731 3.960 0.011 0.000 0.218 139 G HA3 -0.235 3.731 3.960 0.011 0.000 0.218 139 G C 1.499 176.417 174.900 0.031 0.000 1.154 139 G CA 0.675 45.779 45.100 0.007 0.000 0.767 139 G HN 0.138 nan 8.290 nan 0.000 0.552 140 I N 0.225 120.810 120.570 0.024 0.000 2.252 140 I HA -0.088 4.088 4.170 0.011 0.000 0.245 140 I C 2.725 178.892 176.117 0.084 0.000 1.102 140 I CA 0.447 61.779 61.300 0.053 0.000 1.385 140 I CB -0.208 37.806 38.000 0.024 0.000 1.064 140 I HN 0.117 nan 8.210 nan 0.000 0.414 141 L N 0.326 121.581 121.223 0.052 0.000 2.013 141 L HA -0.259 4.088 4.340 0.011 0.000 0.212 141 L C 2.729 179.639 176.870 0.068 0.000 1.073 141 L CA 1.402 56.271 54.840 0.047 0.000 0.753 141 L CB -0.584 41.491 42.059 0.025 0.000 0.890 141 L HN 0.282 nan 8.230 nan 0.000 0.432 142 E N -0.799 119.449 120.200 0.081 0.000 2.077 142 E HA -0.242 4.114 4.350 0.011 0.000 0.193 142 E C 2.005 178.701 176.600 0.159 0.000 0.989 142 E CA 1.293 57.752 56.400 0.098 0.000 0.800 142 E CB -0.363 29.392 29.700 0.091 0.000 0.746 142 E HN 0.450 nan 8.360 nan 0.000 0.452 143 Y N 1.150 121.471 120.300 0.034 0.000 2.352 143 Y HA -0.076 4.480 4.550 0.010 0.000 0.292 143 Y C 2.195 178.194 175.900 0.165 0.000 1.136 143 Y CA 0.761 58.898 58.100 0.063 0.000 1.227 143 Y CB -0.216 38.221 38.460 -0.038 0.000 0.991 143 Y HN -0.038 nan 8.280 nan 0.000 0.545 144 L N -0.684 120.635 121.223 0.160 0.000 2.131 144 L HA -0.216 4.130 4.340 0.011 0.000 0.210 144 L C 2.447 179.342 176.870 0.043 0.000 1.092 144 L CA 1.828 56.738 54.840 0.117 0.000 0.759 144 L CB -1.002 41.105 42.059 0.079 0.000 0.903 144 L HN 0.309 nan 8.230 nan 0.000 0.435 145 T N -2.792 111.781 114.554 0.032 0.000 3.007 145 T HA -0.066 4.290 4.350 0.011 0.000 0.270 145 T C 1.287 175.967 174.700 -0.033 0.000 1.107 145 T CA 1.005 63.104 62.100 -0.001 0.000 1.118 145 T CB -0.383 68.492 68.868 0.013 0.000 0.889 145 T HN 0.272 nan 8.240 nan 0.000 0.506 146 V N -1.864 118.020 119.914 -0.048 0.000 3.271 146 V HA 0.780 4.907 4.120 0.011 0.000 0.327 146 V C 2.337 178.288 176.094 -0.238 0.000 1.389 146 V CA -0.288 61.953 62.300 -0.098 0.000 1.156 146 V CB -1.037 30.753 31.823 -0.054 0.000 1.103 146 V HN 0.427 nan 8.190 nan 0.000 0.453 147 A N 2.165 124.810 122.820 -0.292 0.000 1.930 147 A HA -0.172 4.154 4.320 0.011 0.000 0.217 147 A C 2.141 179.513 177.584 -0.353 0.000 1.175 147 A CA 1.768 53.473 52.037 -0.553 0.000 0.627 147 A CB -0.348 18.448 19.000 -0.341 0.000 0.815 147 A HN 0.840 nan 8.150 nan 0.000 0.443 148 E N 0.401 120.472 120.200 -0.215 0.000 2.338 148 E HA -0.093 4.264 4.350 0.011 0.000 0.197 148 E C 1.400 177.927 176.600 -0.122 0.000 1.007 148 E CA 1.353 57.650 56.400 -0.172 0.000 0.849 148 E CB -0.544 29.078 29.700 -0.130 0.000 0.774 148 E HN 0.603 nan 8.360 nan 0.000 0.506 149 V N -1.070 118.776 119.914 -0.113 0.000 3.608 149 V HA 0.167 4.293 4.120 0.011 0.000 0.269 149 V C 0.872 176.945 176.094 -0.034 0.000 1.245 149 V CA -0.381 61.887 62.300 -0.053 0.000 1.138 149 V CB 0.107 31.906 31.823 -0.040 0.000 0.841 149 V HN 0.044 nan 8.190 nan 0.000 0.451 150 V N 2.384 122.244 119.914 -0.089 0.000 2.446 150 V HA 0.226 4.352 4.120 0.011 0.000 0.276 150 V C 1.094 177.241 176.094 0.089 0.000 1.030 150 V CA 0.599 62.865 62.300 -0.057 0.000 1.033 150 V CB 0.425 32.128 31.823 -0.200 0.000 0.993 150 V HN 0.616 nan 8.190 nan 0.000 0.477 151 E N 1.895 122.127 120.200 0.054 0.000 2.508 151 E HA 0.099 4.455 4.350 0.011 0.000 0.217 151 E C 0.645 177.180 176.600 -0.108 0.000 0.896 151 E CA 0.236 56.643 56.400 0.011 0.000 1.118 151 E CB 1.243 30.956 29.700 0.022 0.000 1.133 151 E HN 0.815 nan 8.360 nan 0.000 0.526 152 T N -2.140 112.382 114.554 -0.053 0.000 2.942 152 T HA 0.322 4.678 4.350 0.011 0.000 0.289 152 T C 0.764 175.445 174.700 -0.031 0.000 1.044 152 T CA -0.725 61.341 62.100 -0.057 0.000 1.023 152 T CB 1.962 70.810 68.868 -0.033 0.000 1.123 152 T HN -0.178 nan 8.240 nan 0.000 0.512 153 M N 1.091 120.674 119.600 -0.029 0.000 2.159 153 M HA -0.006 4.480 4.480 0.011 0.000 0.263 153 M C 2.167 178.477 176.300 0.015 0.000 1.063 153 M CA 2.094 57.390 55.300 -0.006 0.000 1.110 153 M CB -0.948 31.646 32.600 -0.010 0.000 1.374 153 M HN 0.910 nan 8.290 nan 0.000 0.411 154 E N -1.418 118.790 120.200 0.014 0.000 2.150 154 E HA -0.205 4.151 4.350 0.011 0.000 0.193 154 E C 1.290 177.918 176.600 0.047 0.000 0.985 154 E CA 1.523 57.940 56.400 0.028 0.000 0.814 154 E CB -0.570 29.142 29.700 0.021 0.000 0.752 154 E HN 0.418 nan 8.360 nan 0.000 0.466 155 D N 0.909 121.333 120.400 0.040 0.000 2.104 155 D HA -0.155 4.491 4.640 0.011 0.000 0.194 155 D C 1.927 178.284 176.300 0.095 0.000 0.994 155 D CA 0.918 54.954 54.000 0.059 0.000 0.830 155 D CB -0.278 40.539 40.800 0.027 0.000 0.959 155 D HN 0.196 nan 8.370 nan 0.000 0.452 156 L N 0.502 121.768 121.223 0.070 0.000 2.056 156 L HA -0.109 4.237 4.340 0.011 0.000 0.207 156 L C 2.219 179.177 176.870 0.146 0.000 1.078 156 L CA 1.239 56.139 54.840 0.100 0.000 0.749 156 L CB -0.488 41.606 42.059 0.058 0.000 0.901 156 L HN -0.117 nan 8.230 nan 0.000 0.433 157 V N -0.653 119.322 119.914 0.100 0.000 2.287 157 V HA -0.318 3.808 4.120 0.011 0.000 0.248 157 V C 2.475 178.634 176.094 0.108 0.000 1.053 157 V CA 2.274 64.627 62.300 0.090 0.000 1.027 157 V CB -1.113 30.745 31.823 0.058 0.000 0.646 157 V HN 0.538 nan 8.190 nan 0.000 0.447 158 T N -1.095 113.530 114.554 0.119 0.000 2.746 158 T HA -0.244 4.112 4.350 0.011 0.000 0.267 158 T C 1.752 176.568 174.700 0.195 0.000 1.039 158 T CA 2.096 64.274 62.100 0.131 0.000 1.142 158 T CB -0.389 68.555 68.868 0.126 0.000 0.866 158 T HN 0.560 nan 8.240 nan 0.000 0.444 159 Y N 2.001 122.369 120.300 0.115 0.000 2.145 159 Y HA -0.205 4.351 4.550 0.010 0.000 0.286 159 Y C 2.655 178.670 175.900 0.193 0.000 1.145 159 Y CA 1.666 59.865 58.100 0.164 0.000 1.148 159 Y CB -0.716 37.763 38.460 0.031 0.000 0.981 159 Y HN 0.141 nan 8.280 nan 0.000 0.507 160 T N 0.196 114.879 114.554 0.216 0.000 2.746 160 T HA -0.171 4.185 4.350 0.011 0.000 0.267 160 T C 1.726 176.450 174.700 0.040 0.000 1.039 160 T CA 1.819 63.989 62.100 0.117 0.000 1.142 160 T CB -0.189 68.754 68.868 0.125 0.000 0.866 160 T HN 0.275 nan 8.240 nan 0.000 0.444 161 K N 0.882 121.309 120.400 0.046 0.000 2.211 161 K HA 0.004 4.330 4.320 0.011 0.000 0.203 161 K C 2.055 178.636 176.600 -0.032 0.000 1.050 161 K CA 0.883 57.178 56.287 0.012 0.000 0.945 161 K CB -0.002 32.512 32.500 0.023 0.000 0.732 161 K HN 0.202 nan 8.250 nan 0.000 0.451 162 N N 0.641 119.311 118.700 -0.050 0.000 2.278 162 N HA -0.081 4.665 4.740 0.011 0.000 0.181 162 N C 1.642 177.003 175.510 -0.249 0.000 1.023 162 N CA 0.624 53.567 53.050 -0.177 0.000 0.862 162 N CB -0.180 38.157 38.487 -0.250 0.000 1.003 162 N HN 0.029 nan 8.380 nan 0.000 0.431 163 L N 1.192 122.311 121.223 -0.173 0.000 2.072 163 L HA 0.157 4.503 4.340 0.011 0.000 0.205 163 L C 1.978 178.799 176.870 -0.081 0.000 1.079 163 L CA 1.537 56.296 54.840 -0.136 0.000 0.752 163 L CB -1.129 40.840 42.059 -0.151 0.000 0.906 163 L HN 0.140 nan 8.230 nan 0.000 0.436 164 G N 0.098 108.867 108.800 -0.052 0.000 2.514 164 G HA2 -0.252 3.714 3.960 0.011 0.000 0.217 164 G HA3 -0.252 3.714 3.960 0.011 0.000 0.217 164 G C -0.560 174.319 174.900 -0.036 0.000 1.198 164 G CA 1.083 46.167 45.100 -0.026 0.000 0.780 164 G HN 0.393 nan 8.290 nan 0.000 0.565 165 P HA -0.014 nan 4.420 nan 0.000 0.217 165 P C 2.128 179.393 177.300 -0.059 0.000 1.150 165 P CA 1.664 64.734 63.100 -0.050 0.000 0.832 165 P CB -0.492 31.173 31.700 -0.057 0.000 0.787 166 G N -0.406 108.342 108.800 -0.086 0.000 2.440 166 G HA2 -0.270 3.697 3.960 0.011 0.000 0.218 166 G HA3 -0.270 3.697 3.960 0.011 0.000 0.218 166 G C 1.497 176.366 174.900 -0.052 0.000 1.154 166 G CA 0.917 45.964 45.100 -0.087 0.000 0.767 166 G HN 0.112 nan 8.290 nan 0.000 0.552 167 M N 0.738 120.314 119.600 -0.039 0.000 2.117 167 M HA -0.054 4.432 4.480 0.011 0.000 0.262 167 M C 2.718 179.008 176.300 -0.017 0.000 1.065 167 M CA 1.472 56.760 55.300 -0.020 0.000 1.114 167 M CB -1.427 31.168 32.600 -0.008 0.000 1.361 167 M HN 0.184 nan 8.290 nan 0.000 0.408 168 T N 0.120 114.662 114.554 -0.020 0.000 2.788 168 T HA -0.167 4.189 4.350 0.011 0.000 0.268 168 T C 1.855 176.544 174.700 -0.017 0.000 1.044 168 T CA 1.504 63.595 62.100 -0.016 0.000 1.139 168 T CB -0.124 68.734 68.868 -0.017 0.000 0.867 168 T HN 0.374 nan 8.240 nan 0.000 0.454 169 K N 0.819 121.205 120.400 -0.024 0.000 2.026 169 K HA -0.023 4.303 4.320 0.011 0.000 0.208 169 K C 2.433 179.022 176.600 -0.018 0.000 1.048 169 K CA 1.239 57.513 56.287 -0.023 0.000 0.929 169 K CB -0.265 32.217 32.500 -0.031 0.000 0.713 169 K HN 0.267 nan 8.250 nan 0.000 0.439 170 M N 0.381 119.970 119.600 -0.019 0.000 2.080 170 M HA -0.196 4.291 4.480 0.011 0.000 0.260 170 M C 2.054 178.349 176.300 -0.009 0.000 1.068 170 M CA 2.026 57.318 55.300 -0.013 0.000 1.109 170 M CB -0.207 32.386 32.600 -0.012 0.000 1.342 170 M HN 0.290 nan 8.290 nan 0.000 0.405 171 A N 0.383 123.198 122.820 -0.009 0.000 1.908 171 A HA -0.256 4.071 4.320 0.011 0.000 0.218 171 A C 2.166 179.747 177.584 -0.006 0.000 1.181 171 A CA 2.230 54.264 52.037 -0.006 0.000 0.627 171 A CB -0.851 18.146 19.000 -0.005 0.000 0.818 171 A HN 0.635 nan 8.150 nan 0.000 0.445 172 K N -0.960 119.436 120.400 -0.007 0.000 2.057 172 K HA -0.111 4.215 4.320 0.011 0.000 0.207 172 K C 2.129 178.726 176.600 -0.005 0.000 1.049 172 K CA 1.717 58.000 56.287 -0.006 0.000 0.931 172 K CB -0.249 32.246 32.500 -0.008 0.000 0.714 172 K HN 0.536 nan 8.250 nan 0.000 0.440 173 M N 0.509 120.105 119.600 -0.005 0.000 2.117 173 M HA -0.163 4.323 4.480 0.011 0.000 0.262 173 M C 2.014 178.314 176.300 -0.001 0.000 1.065 173 M CA 1.102 56.400 55.300 -0.003 0.000 1.114 173 M CB -0.191 32.407 32.600 -0.003 0.000 1.361 173 M HN 0.134 nan 8.290 nan 0.000 0.408 174 I N 0.292 120.861 120.570 -0.002 0.000 2.252 174 I HA -0.244 3.933 4.170 0.011 0.000 0.245 174 I C 2.023 178.140 176.117 -0.000 0.000 1.102 174 I CA 1.599 62.899 61.300 -0.001 0.000 1.385 174 I CB -1.419 36.579 38.000 -0.002 0.000 1.064 174 I HN 0.300 nan 8.210 nan 0.000 0.414 175 D N 0.996 121.395 120.400 -0.001 0.000 2.117 175 D HA -0.193 4.454 4.640 0.011 0.000 0.197 175 D C 2.100 178.399 176.300 -0.001 0.000 0.987 175 D CA 1.344 55.343 54.000 -0.001 0.000 0.829 175 D CB 0.137 40.935 40.800 -0.002 0.000 0.961 175 D HN 0.350 nan 8.370 nan 0.000 0.460 176 E N -0.696 119.504 120.200 -0.001 0.000 2.106 176 E HA -0.166 4.190 4.350 0.011 0.000 0.192 176 E C 2.095 178.695 176.600 0.000 0.000 0.984 176 E CA 0.555 56.954 56.400 -0.001 0.000 0.806 176 E CB 0.065 29.764 29.700 -0.002 0.000 0.750 176 E HN 0.039 nan 8.360 nan 0.000 0.458 177 R N 1.627 122.128 120.500 0.002 0.000 2.066 177 R HA -0.175 4.171 4.340 0.011 0.000 0.232 177 R C 2.253 178.553 176.300 -0.000 0.000 1.131 177 R CA 2.058 58.161 56.100 0.004 0.000 0.955 177 R CB -0.342 29.963 30.300 0.008 0.000 0.851 177 R HN 0.157 nan 8.270 nan 0.000 0.432 178 Q N 0.102 119.903 119.800 0.001 0.000 2.124 178 Q HA -0.172 4.174 4.340 0.011 0.000 0.202 178 Q C 1.905 177.903 176.000 -0.003 0.000 0.977 178 Q CA 1.937 57.742 55.803 0.002 0.000 0.850 178 Q CB -0.560 28.182 28.738 0.006 0.000 0.901 178 Q HN 0.477 nan 8.270 nan 0.000 0.429 179 Q N -0.066 119.732 119.800 -0.004 0.000 2.234 179 Q HA -0.152 4.194 4.340 0.011 0.000 0.206 179 Q C 1.806 177.800 176.000 -0.010 0.000 0.980 179 Q CA 1.308 57.108 55.803 -0.006 0.000 0.869 179 Q CB 0.020 28.755 28.738 -0.005 0.000 0.912 179 Q HN 0.480 nan 8.270 nan 0.000 0.436 180 E N 0.051 120.245 120.200 -0.010 0.000 2.299 180 E HA 0.033 4.389 4.350 0.011 0.000 0.193 180 E C 0.322 176.906 176.600 -0.027 0.000 0.998 180 E CA 0.151 56.544 56.400 -0.012 0.000 0.851 180 E CB 0.230 29.927 29.700 -0.004 0.000 0.795 180 E HN 0.348 nan 8.360 nan 0.000 0.492 181 L N 0.819 122.019 121.223 -0.037 0.000 2.456 181 L HA 0.041 4.387 4.340 0.011 0.000 0.272 181 L C 1.412 178.255 176.870 -0.045 0.000 1.189 181 L CA 0.151 54.952 54.840 -0.065 0.000 0.846 181 L CB 0.581 42.617 42.059 -0.038 0.000 1.111 181 L HN -0.125 nan 8.230 nan 0.000 0.475 182 T N -0.668 113.862 114.554 -0.041 0.000 3.081 182 T HA 0.052 4.409 4.350 0.011 0.000 0.250 182 T C -0.077 174.477 174.700 -0.245 0.000 1.100 182 T CA 0.349 62.394 62.100 -0.092 0.000 1.038 182 T CB -0.272 68.558 68.868 -0.063 0.000 0.962 182 T HN 0.396 nan 8.240 nan 0.000 0.516 183 H N 1.370 120.320 119.070 -0.200 0.000 2.595 183 H HA 0.334 4.896 4.556 0.011 0.000 0.313 183 H C 1.064 176.254 175.328 -0.231 0.000 1.023 183 H CA -0.504 55.366 56.048 -0.297 0.000 1.218 183 H CB 0.989 30.405 29.762 -0.577 0.000 1.403 183 H HN -0.043 nan 8.280 nan 0.000 0.477 184 Q N 3.024 122.762 119.800 -0.105 0.000 2.096 184 Q HA -0.221 4.125 4.340 0.011 0.000 0.204 184 Q C 1.744 177.724 176.000 -0.033 0.000 0.982 184 Q CA 1.633 57.401 55.803 -0.057 0.000 0.850 184 Q CB 0.238 28.943 28.738 -0.055 0.000 0.901 184 Q HN 0.826 nan 8.270 nan 0.000 0.422 185 E N -0.736 119.425 120.200 -0.064 0.000 2.118 185 E HA -0.230 4.126 4.350 0.011 0.000 0.195 185 E C 1.612 178.272 176.600 0.100 0.000 0.992 185 E CA 1.358 57.754 56.400 -0.007 0.000 0.804 185 E CB -0.074 29.609 29.700 -0.030 0.000 0.741 185 E HN 0.622 nan 8.360 nan 0.000 0.458 186 H N -0.785 118.290 119.070 0.009 0.000 2.395 186 H HA 0.058 4.619 4.556 0.008 0.000 0.299 186 H C 2.383 177.704 175.328 -0.013 0.000 1.070 186 H CA 0.539 56.580 56.048 -0.012 0.000 1.356 186 H CB 0.169 29.911 29.762 -0.034 0.000 1.401 186 H HN 0.056 nan 8.280 nan 0.000 0.524 187 R N 0.536 121.100 120.500 0.106 0.000 2.083 187 R HA -0.118 4.229 4.340 0.011 0.000 0.237 187 R C 2.386 178.709 176.300 0.037 0.000 1.137 187 R CA 1.336 57.465 56.100 0.049 0.000 0.951 187 R CB -0.483 29.828 30.300 0.020 0.000 0.851 187 R HN 0.137 nan 8.270 nan 0.000 0.434 188 V N 1.583 121.519 119.914 0.037 0.000 2.287 188 V HA -0.291 3.835 4.120 0.011 0.000 0.248 188 V C 2.432 178.543 176.094 0.029 0.000 1.053 188 V CA 1.890 64.206 62.300 0.027 0.000 1.027 188 V CB -0.407 31.431 31.823 0.024 0.000 0.646 188 V HN 0.330 nan 8.190 nan 0.000 0.447 189 M N -0.981 118.645 119.600 0.042 0.000 2.117 189 M HA -0.172 4.315 4.480 0.011 0.000 0.262 189 M C 2.186 178.495 176.300 0.014 0.000 1.065 189 M CA 1.898 57.215 55.300 0.028 0.000 1.114 189 M CB -0.455 32.165 32.600 0.033 0.000 1.361 189 M HN 0.283 nan 8.290 nan 0.000 0.408 190 L N -0.810 120.423 121.223 0.017 0.000 2.027 190 L HA -0.175 4.171 4.340 0.011 0.000 0.206 190 L C 2.450 179.324 176.870 0.006 0.000 1.074 190 L CA 0.862 55.706 54.840 0.007 0.000 0.745 190 L CB -0.698 41.366 42.059 0.009 0.000 0.898 190 L HN 0.109 nan 8.230 nan 0.000 0.433 191 V N 0.399 120.319 119.914 0.009 0.000 2.261 191 V HA -0.320 3.806 4.120 0.011 0.000 0.246 191 V C 2.043 178.140 176.094 0.005 0.000 1.047 191 V CA 2.371 64.675 62.300 0.007 0.000 1.015 191 V CB -0.790 31.037 31.823 0.008 0.000 0.642 191 V HN 0.519 nan 8.190 nan 0.000 0.446 192 N N -0.230 118.474 118.700 0.007 0.000 2.120 192 N HA -0.156 4.590 4.740 0.011 0.000 0.188 192 N C 2.004 177.515 175.510 0.001 0.000 1.024 192 N CA 1.453 54.506 53.050 0.005 0.000 0.852 192 N CB -0.184 38.307 38.487 0.008 0.000 1.003 192 N HN 0.339 nan 8.380 nan 0.000 0.424 193 S N 0.704 116.403 115.700 -0.001 0.000 2.356 193 S HA -0.115 4.361 4.470 0.011 0.000 0.223 193 S C 1.884 176.480 174.600 -0.007 0.000 1.032 193 S CA 1.010 59.206 58.200 -0.007 0.000 1.005 193 S CB -0.169 63.025 63.200 -0.009 0.000 0.867 193 S HN 0.226 nan 8.310 nan 0.000 0.449 194 M N 2.400 121.998 119.600 -0.004 0.000 2.117 194 M HA -0.032 4.454 4.480 0.011 0.000 0.262 194 M C 1.492 177.791 176.300 -0.001 0.000 1.065 194 M CA 1.403 56.702 55.300 -0.003 0.000 1.114 194 M CB -1.071 31.528 32.600 -0.002 0.000 1.361 194 M HN 0.283 nan 8.290 nan 0.000 0.408 195 N N -1.531 117.169 118.700 0.000 0.000 2.104 195 N HA -0.174 4.572 4.740 0.011 0.000 0.190 195 N C 1.341 176.851 175.510 0.001 0.000 1.024 195 N CA 1.877 54.928 53.050 0.002 0.000 0.853 195 N CB -0.185 38.304 38.487 0.004 0.000 1.008 195 N HN 0.410 nan 8.380 nan 0.000 0.424 196 T N 0.516 115.069 114.554 -0.002 0.000 2.746 196 T HA -0.074 4.283 4.350 0.011 0.000 0.267 196 T C 2.146 176.841 174.700 -0.008 0.000 1.039 196 T CA 0.706 62.803 62.100 -0.005 0.000 1.142 196 T CB -0.281 68.580 68.868 -0.012 0.000 0.866 196 T HN 0.002 nan 8.240 nan 0.000 0.444 197 V N 1.595 121.504 119.914 -0.009 0.000 2.332 197 V HA -0.197 3.929 4.120 0.011 0.000 0.248 197 V C 2.488 178.582 176.094 0.001 0.000 1.055 197 V CA 1.611 63.907 62.300 -0.007 0.000 1.038 197 V CB -0.468 31.351 31.823 -0.006 0.000 0.651 197 V HN 0.479 nan 8.190 nan 0.000 0.450 198 K N -0.329 120.073 120.400 0.003 0.000 2.097 198 K HA -0.197 4.129 4.320 0.011 0.000 0.206 198 K C 2.139 178.746 176.600 0.011 0.000 1.049 198 K CA 1.589 57.880 56.287 0.007 0.000 0.933 198 K CB -0.189 32.315 32.500 0.006 0.000 0.717 198 K HN 0.564 nan 8.250 nan 0.000 0.442 199 E N 0.790 120.995 120.200 0.009 0.000 2.110 199 E HA -0.146 4.211 4.350 0.011 0.000 0.193 199 E C 1.917 178.526 176.600 0.016 0.000 0.988 199 E CA 0.901 57.308 56.400 0.013 0.000 0.804 199 E CB -0.005 29.702 29.700 0.011 0.000 0.745 199 E HN 0.228 nan 8.360 nan 0.000 0.458 200 L N 0.821 122.050 121.223 0.011 0.000 2.313 200 L HA -0.057 4.289 4.340 0.011 0.000 0.214 200 L C 2.349 179.234 176.870 0.024 0.000 1.119 200 L CA 0.061 54.907 54.840 0.012 0.000 0.809 200 L CB -0.146 41.907 42.059 -0.011 0.000 0.933 200 L HN 0.224 nan 8.230 nan 0.000 0.449 201 L N 1.220 122.459 121.223 0.027 0.000 1.971 201 L HA -0.159 4.187 4.340 0.011 0.000 0.215 201 L C -0.109 176.791 176.870 0.050 0.000 1.072 201 L CA 2.087 56.952 54.840 0.043 0.000 0.758 201 L CB -1.364 40.718 42.059 0.037 0.000 0.889 201 L HN 0.225 nan 8.230 nan 0.000 0.433 202 P HA -0.112 nan 4.420 nan 0.000 0.220 202 P C 1.872 179.198 177.300 0.045 0.000 1.148 202 P CA 1.184 64.310 63.100 0.043 0.000 0.803 202 P CB -0.012 31.708 31.700 0.034 0.000 0.782 203 V N 0.689 120.628 119.914 0.042 0.000 2.358 203 V HA -0.201 3.926 4.120 0.011 0.000 0.246 203 V C 2.712 178.835 176.094 0.048 0.000 1.047 203 V CA 1.320 63.647 62.300 0.045 0.000 1.035 203 V CB -1.190 30.660 31.823 0.046 0.000 0.658 203 V HN 0.067 nan 8.190 nan 0.000 0.452 204 L N -0.367 120.885 121.223 0.048 0.000 1.994 204 L HA -0.172 4.174 4.340 0.011 0.000 0.208 204 L C 2.469 179.373 176.870 0.057 0.000 1.071 204 L CA 1.972 56.842 54.840 0.050 0.000 0.745 204 L CB -0.291 41.808 42.059 0.065 0.000 0.892 204 L HN 0.243 nan 8.230 nan 0.000 0.431 205 I N -0.611 120.003 120.570 0.074 0.000 2.286 205 I HA -0.243 3.934 4.170 0.011 0.000 0.248 205 I C 2.866 179.020 176.117 0.062 0.000 1.115 205 I CA 1.369 62.718 61.300 0.081 0.000 1.392 205 I CB -1.504 36.550 38.000 0.090 0.000 1.065 205 I HN 0.288 nan 8.210 nan 0.000 0.418 206 S N 0.974 116.706 115.700 0.054 0.000 2.359 206 S HA -0.168 4.308 4.470 0.011 0.000 0.224 206 S C 2.258 176.889 174.600 0.052 0.000 1.035 206 S CA 1.682 59.911 58.200 0.048 0.000 1.018 206 S CB -0.153 63.072 63.200 0.043 0.000 0.876 206 S HN 0.475 nan 8.310 nan 0.000 0.448 207 A N 1.260 124.111 122.820 0.050 0.000 1.898 207 A HA 0.019 4.345 4.320 0.011 0.000 0.216 207 A C 2.280 179.908 177.584 0.074 0.000 1.181 207 A CA 1.622 53.690 52.037 0.052 0.000 0.620 207 A CB -0.656 18.366 19.000 0.036 0.000 0.819 207 A HN 0.644 nan 8.150 nan 0.000 0.442 208 M N -0.926 118.710 119.600 0.060 0.000 2.159 208 M HA -0.145 4.341 4.480 0.011 0.000 0.263 208 M C 2.252 178.620 176.300 0.112 0.000 1.063 208 M CA 1.924 57.275 55.300 0.084 0.000 1.110 208 M CB -0.272 32.337 32.600 0.015 0.000 1.374 208 M HN 0.443 nan 8.290 nan 0.000 0.411 209 K N 1.131 121.575 120.400 0.075 0.000 2.057 209 K HA -0.113 4.213 4.320 0.011 0.000 0.206 209 K C 1.698 178.327 176.600 0.049 0.000 1.050 209 K CA 1.259 57.578 56.287 0.053 0.000 0.935 209 K CB -0.079 32.446 32.500 0.043 0.000 0.715 209 K HN 0.253 nan 8.250 nan 0.000 0.439 210 I N 0.445 121.057 120.570 0.069 0.000 2.179 210 I HA -0.279 3.897 4.170 0.011 0.000 0.242 210 I C 2.203 178.375 176.117 0.091 0.000 1.088 210 I CA 1.303 62.643 61.300 0.066 0.000 1.357 210 I CB -0.295 37.747 38.000 0.071 0.000 1.051 210 I HN 0.200 nan 8.210 nan 0.000 0.409 211 F N 1.113 121.054 119.950 -0.015 0.000 2.069 211 F HA -0.258 4.276 4.527 0.012 0.000 0.298 211 F C 2.473 178.260 175.800 -0.022 0.000 1.113 211 F CA 1.742 59.729 58.000 -0.021 0.000 1.214 211 F CB -0.250 38.731 39.000 -0.031 0.000 0.978 211 F HN -0.253 nan 8.300 nan 0.000 0.474 212 V N 0.674 120.472 119.914 -0.195 0.000 2.282 212 V HA -0.373 3.753 4.120 0.011 0.000 0.249 212 V C 2.510 178.469 176.094 -0.225 0.000 1.057 212 V CA 2.612 64.745 62.300 -0.280 0.000 1.032 212 V CB -1.210 30.564 31.823 -0.082 0.000 0.645 212 V HN 0.699 nan 8.190 nan 0.000 0.447 213 T N -2.978 111.503 114.554 -0.121 0.000 3.067 213 T HA -0.059 4.297 4.350 0.011 0.000 0.261 213 T C 1.303 175.950 174.700 -0.088 0.000 1.110 213 T CA 1.250 63.300 62.100 -0.084 0.000 1.113 213 T CB -0.163 68.682 68.868 -0.038 0.000 0.917 213 T HN 0.613 nan 8.240 nan 0.000 0.499 214 T N -0.952 113.539 114.554 -0.106 0.000 3.170 214 T HA 0.283 4.640 4.350 0.011 0.000 0.288 214 T C 1.396 176.036 174.700 -0.100 0.000 0.992 214 T CA -0.419 61.637 62.100 -0.073 0.000 0.909 214 T CB 0.018 68.873 68.868 -0.021 0.000 1.133 214 T HN 0.543 nan 8.240 nan 0.000 0.530 215 K N 1.768 122.035 120.400 -0.222 0.000 2.281 215 K HA -0.065 4.261 4.320 0.011 0.000 0.203 215 K C 0.698 177.236 176.600 -0.105 0.000 1.046 215 K CA 1.447 57.584 56.287 -0.251 0.000 0.938 215 K CB -0.559 31.593 32.500 -0.580 0.000 0.737 215 K HN 0.415 nan 8.250 nan 0.000 0.458 216 N N 0.845 119.493 118.700 -0.088 0.000 2.458 216 N HA 0.048 4.794 4.740 0.011 0.000 0.274 216 N C 0.165 175.657 175.510 -0.030 0.000 1.242 216 N CA -0.026 52.995 53.050 -0.049 0.000 0.904 216 N CB 1.212 39.667 38.487 -0.053 0.000 1.206 216 N HN 0.323 nan 8.380 nan 0.000 0.510 217 T N -2.060 112.482 114.554 -0.021 0.000 3.004 217 T HA 0.098 4.455 4.350 0.011 0.000 0.243 217 T C 1.206 175.904 174.700 -0.004 0.000 1.020 217 T CA 0.549 62.642 62.100 -0.013 0.000 1.145 217 T CB 0.043 68.904 68.868 -0.011 0.000 0.876 217 T HN -0.068 nan 8.240 nan 0.000 0.449 218 K N 1.067 121.468 120.400 0.003 0.000 2.832 218 K HA 0.509 4.836 4.320 0.011 0.000 0.211 218 K C 0.782 177.392 176.600 0.017 0.000 1.112 218 K CA 0.157 56.450 56.287 0.011 0.000 1.108 218 K CB 0.345 32.854 32.500 0.016 0.000 0.899 218 K HN 0.293 nan 8.250 nan 0.000 0.464 219 S N 0.909 116.616 115.700 0.011 0.000 4.158 219 S HA -0.506 3.970 4.470 0.011 0.000 0.535 219 S C 1.143 175.752 174.600 0.014 0.000 1.843 219 S CA 2.655 60.863 58.200 0.013 0.000 4.225 219 S CB -0.717 62.495 63.200 0.019 0.000 0.460 219 S HN 0.756 nan 8.310 nan 0.000 0.454 220 Q N -3.016 116.796 119.800 0.020 0.000 7.899 220 Q HA -0.149 4.198 4.340 0.011 0.000 0.367 220 Q C 1.286 177.299 176.000 0.022 0.000 0.975 220 Q CA 1.698 57.511 55.803 0.016 0.000 0.540 220 Q CB -1.649 27.094 28.738 0.009 0.000 0.164 220 Q HN 0.993 nan 8.270 nan 0.000 0.898 221 G N 1.493 110.309 108.800 0.026 0.000 2.462 221 G HA2 -0.133 3.833 3.960 0.011 0.000 0.220 221 G HA3 -0.133 3.833 3.960 0.011 0.000 0.220 221 G C 1.179 176.114 174.900 0.058 0.000 1.121 221 G CA 1.136 46.256 45.100 0.034 0.000 0.758 221 G HN 0.428 nan 8.290 nan 0.000 0.559 222 I N 0.137 120.752 120.570 0.075 0.000 2.142 222 I HA -0.129 4.047 4.170 0.011 0.000 0.240 222 I C 2.652 178.824 176.117 0.092 0.000 1.078 222 I CA 1.462 62.844 61.300 0.137 0.000 1.343 222 I CB -0.200 37.888 38.000 0.147 0.000 1.046 222 I HN 0.135 nan 8.210 nan 0.000 0.405 223 E N 1.039 121.268 120.200 0.048 0.000 2.085 223 E HA -0.234 4.122 4.350 0.011 0.000 0.194 223 E C 2.090 178.686 176.600 -0.007 0.000 0.994 223 E CA 1.387 57.793 56.400 0.011 0.000 0.801 223 E CB -0.009 29.694 29.700 0.005 0.000 0.743 223 E HN 0.292 nan 8.360 nan 0.000 0.453 224 E N -0.232 119.971 120.200 0.004 0.000 2.106 224 E HA -0.133 4.223 4.350 0.011 0.000 0.192 224 E C 1.975 178.576 176.600 0.002 0.000 0.984 224 E CA 1.035 57.433 56.400 -0.003 0.000 0.806 224 E CB -0.358 29.343 29.700 0.003 0.000 0.750 224 E HN 0.357 nan 8.360 nan 0.000 0.458 225 A N 1.153 123.986 122.820 0.022 0.000 1.902 225 A HA -0.130 4.197 4.320 0.011 0.000 0.217 225 A C 2.383 179.940 177.584 -0.045 0.000 1.181 225 A CA 0.996 53.051 52.037 0.029 0.000 0.623 225 A CB -0.665 18.400 19.000 0.109 0.000 0.818 225 A HN 0.161 nan 8.150 nan 0.000 0.443 226 L N -0.772 120.386 121.223 -0.109 0.000 2.017 226 L HA -0.210 4.136 4.340 0.011 0.000 0.208 226 L C 2.618 179.419 176.870 -0.115 0.000 1.073 226 L CA 1.848 56.557 54.840 -0.218 0.000 0.745 226 L CB -0.438 41.474 42.059 -0.245 0.000 0.894 226 L HN 0.330 nan 8.230 nan 0.000 0.432 227 K N 0.099 120.461 120.400 -0.063 0.000 2.057 227 K HA -0.151 4.176 4.320 0.011 0.000 0.207 227 K C 1.834 178.447 176.600 0.022 0.000 1.049 227 K CA 1.797 58.067 56.287 -0.028 0.000 0.931 227 K CB -0.276 32.199 32.500 -0.042 0.000 0.714 227 K HN 0.391 nan 8.250 nan 0.000 0.440 228 N N 0.346 119.058 118.700 0.021 0.000 2.120 228 N HA -0.159 4.588 4.740 0.011 0.000 0.188 228 N C 1.922 177.479 175.510 0.079 0.000 1.024 228 N CA 0.641 53.735 53.050 0.073 0.000 0.852 228 N CB -0.011 38.506 38.487 0.050 0.000 1.003 228 N HN 0.131 nan 8.380 nan 0.000 0.424 229 R N 1.466 121.972 120.500 0.011 0.000 2.070 229 R HA -0.087 4.259 4.340 0.011 0.000 0.233 229 R C 1.569 177.862 176.300 -0.013 0.000 1.137 229 R CA 1.706 57.793 56.100 -0.022 0.000 0.945 229 R CB -0.250 29.993 30.300 -0.095 0.000 0.845 229 R HN 0.346 nan 8.270 nan 0.000 0.430 230 N N -0.542 118.150 118.700 -0.013 0.000 2.069 230 N HA -0.212 4.534 4.740 0.011 0.000 0.191 230 N C 1.675 177.225 175.510 0.067 0.000 1.031 230 N CA 1.434 54.487 53.050 0.004 0.000 0.852 230 N CB -0.251 38.235 38.487 -0.001 0.000 1.018 230 N HN 0.131 nan 8.380 nan 0.000 0.423 231 F N 1.919 121.845 119.950 -0.040 0.000 2.146 231 F HA -0.117 4.416 4.527 0.009 0.000 0.298 231 F C 2.305 178.095 175.800 -0.017 0.000 1.096 231 F CA 1.191 59.176 58.000 -0.025 0.000 1.275 231 F CB -0.643 38.344 39.000 -0.022 0.000 1.008 231 F HN -0.082 nan 8.300 nan 0.000 0.480 232 T N -0.140 114.399 114.554 -0.026 0.000 2.777 232 T HA -0.143 4.213 4.350 0.011 0.000 0.266 232 T C 2.248 176.877 174.700 -0.118 0.000 1.040 232 T CA 1.538 63.576 62.100 -0.102 0.000 1.141 232 T CB -0.723 68.147 68.868 0.003 0.000 0.868 232 T HN 0.107 nan 8.240 nan 0.000 0.444 233 V N 1.534 121.407 119.914 -0.069 0.000 2.332 233 V HA -0.213 3.913 4.120 0.011 0.000 0.248 233 V C 2.571 178.614 176.094 -0.085 0.000 1.055 233 V CA 2.024 64.291 62.300 -0.054 0.000 1.038 233 V CB -0.584 31.216 31.823 -0.038 0.000 0.651 233 V HN 0.571 nan 8.190 nan 0.000 0.450 234 E N 0.264 120.392 120.200 -0.120 0.000 2.058 234 E HA -0.324 4.033 4.350 0.011 0.000 0.194 234 E C 2.227 178.711 176.600 -0.193 0.000 0.997 234 E CA 1.811 58.129 56.400 -0.136 0.000 0.801 234 E CB -0.086 29.537 29.700 -0.127 0.000 0.746 234 E HN 0.437 nan 8.360 nan 0.000 0.450 235 K N 0.476 120.680 120.400 -0.327 0.000 2.057 235 K HA -0.082 4.244 4.320 0.011 0.000 0.206 235 K C 2.058 178.560 176.600 -0.164 0.000 1.050 235 K CA 1.611 57.714 56.287 -0.307 0.000 0.935 235 K CB -0.224 31.999 32.500 -0.462 0.000 0.715 235 K HN 0.183 nan 8.250 nan 0.000 0.439 236 M N -0.085 119.439 119.600 -0.128 0.000 2.117 236 M HA -0.153 4.333 4.480 0.011 0.000 0.262 236 M C 2.115 178.385 176.300 -0.049 0.000 1.065 236 M CA 1.810 57.071 55.300 -0.066 0.000 1.114 236 M CB -0.256 32.323 32.600 -0.036 0.000 1.361 236 M HN 0.052 nan 8.290 nan 0.000 0.408 237 S N 0.653 116.322 115.700 -0.051 0.000 2.368 237 S HA -0.105 4.371 4.470 0.011 0.000 0.225 237 S C 2.108 176.685 174.600 -0.038 0.000 1.030 237 S CA 1.321 59.501 58.200 -0.034 0.000 0.999 237 S CB -0.443 62.739 63.200 -0.031 0.000 0.844 237 S HN 0.566 nan 8.310 nan 0.000 0.459 238 A N 1.814 124.600 122.820 -0.056 0.000 1.902 238 A HA -0.128 4.198 4.320 0.011 0.000 0.217 238 A C 2.096 179.655 177.584 -0.040 0.000 1.181 238 A CA 1.265 53.273 52.037 -0.049 0.000 0.623 238 A CB -0.409 18.553 19.000 -0.064 0.000 0.818 238 A HN 0.330 nan 8.150 nan 0.000 0.443 239 E N -0.064 120.109 120.200 -0.044 0.000 2.106 239 E HA -0.111 4.246 4.350 0.011 0.000 0.192 239 E C 1.979 178.564 176.600 -0.024 0.000 0.984 239 E CA 0.981 57.362 56.400 -0.033 0.000 0.806 239 E CB -0.382 29.298 29.700 -0.034 0.000 0.750 239 E HN 0.741 nan 8.360 nan 0.000 0.458 240 I N 1.674 122.230 120.570 -0.022 0.000 2.252 240 I HA -0.241 3.935 4.170 0.011 0.000 0.245 240 I C 2.007 178.114 176.117 -0.017 0.000 1.102 240 I CA 0.741 62.032 61.300 -0.015 0.000 1.385 240 I CB -0.284 37.711 38.000 -0.008 0.000 1.064 240 I HN 0.018 nan 8.210 nan 0.000 0.414 241 N N 0.606 119.294 118.700 -0.019 0.000 2.223 241 N HA -0.220 4.526 4.740 0.011 0.000 0.185 241 N C 1.809 177.305 175.510 -0.024 0.000 1.016 241 N CA 1.205 54.243 53.050 -0.020 0.000 0.863 241 N CB -0.171 38.304 38.487 -0.019 0.000 0.983 241 N HN 0.372 nan 8.380 nan 0.000 0.429 242 E N 1.209 121.394 120.200 -0.025 0.000 2.072 242 E HA 0.002 4.358 4.350 0.011 0.000 0.191 242 E C 1.989 178.570 176.600 -0.032 0.000 0.985 242 E CA 0.688 57.072 56.400 -0.028 0.000 0.801 242 E CB -0.257 29.428 29.700 -0.024 0.000 0.750 242 E HN 0.298 nan 8.360 nan 0.000 0.452 243 I N 0.312 120.867 120.570 -0.026 0.000 2.163 243 I HA -0.287 3.889 4.170 0.011 0.000 0.243 243 I C 2.297 178.397 176.117 -0.029 0.000 1.085 243 I CA 1.199 62.484 61.300 -0.025 0.000 1.347 243 I CB -0.274 37.716 38.000 -0.016 0.000 1.044 243 I HN 0.183 nan 8.210 nan 0.000 0.408 244 I N 0.081 120.636 120.570 -0.025 0.000 2.208 244 I HA -0.327 3.850 4.170 0.011 0.000 0.245 244 I C 2.786 178.882 176.117 -0.036 0.000 1.097 244 I CA 1.278 62.563 61.300 -0.025 0.000 1.363 244 I CB -0.428 37.561 38.000 -0.019 0.000 1.051 244 I HN 0.218 nan 8.210 nan 0.000 0.413 245 R N 0.816 121.290 120.500 -0.043 0.000 2.070 245 R HA -0.158 4.189 4.340 0.011 0.000 0.232 245 R C 2.321 178.567 176.300 -0.089 0.000 1.138 245 R CA 1.874 57.939 56.100 -0.058 0.000 0.936 245 R CB -0.283 29.985 30.300 -0.053 0.000 0.839 245 R HN 0.150 nan 8.270 nan 0.000 0.429 246 V N 1.646 121.500 119.914 -0.101 0.000 2.490 246 V HA -0.228 3.898 4.120 0.011 0.000 0.250 246 V C 2.331 178.336 176.094 -0.149 0.000 1.061 246 V CA 1.485 63.685 62.300 -0.168 0.000 1.064 246 V CB -0.393 31.356 31.823 -0.124 0.000 0.670 246 V HN 0.361 nan 8.190 nan 0.000 0.461 247 L N -0.477 120.702 121.223 -0.073 0.000 2.265 247 L HA -0.215 4.131 4.340 0.011 0.000 0.215 247 L C 2.346 179.208 176.870 -0.013 0.000 1.117 247 L CA 1.478 56.300 54.840 -0.030 0.000 0.782 247 L CB -0.369 41.683 42.059 -0.013 0.000 0.914 247 L HN 0.436 nan 8.230 nan 0.000 0.441 248 Q N -1.065 118.706 119.800 -0.048 0.000 2.319 248 Q HA 0.142 4.488 4.340 0.011 0.000 0.209 248 Q C -0.141 175.817 176.000 -0.070 0.000 0.884 248 Q CA -0.375 55.402 55.803 -0.044 0.000 0.938 248 Q CB 0.608 29.318 28.738 -0.047 0.000 1.098 248 Q HN 0.234 nan 8.270 nan 0.000 0.517 249 L N -0.225 120.922 121.223 -0.127 0.000 2.464 249 L HA 0.170 4.516 4.340 0.011 0.000 0.264 249 L C 0.846 177.707 176.870 -0.015 0.000 1.199 249 L CA 1.098 55.839 54.840 -0.166 0.000 0.818 249 L CB 0.791 42.585 42.059 -0.441 0.000 1.102 249 L HN 0.066 nan 8.230 nan 0.000 0.473 250 T N -2.036 112.532 114.554 0.024 0.000 3.689 250 T HA -0.079 4.278 4.350 0.011 0.000 0.168 250 T C -0.358 174.271 174.700 -0.119 0.000 0.457 250 T CA 0.033 62.092 62.100 -0.068 0.000 0.897 250 T CB -0.622 68.200 68.868 -0.076 0.000 0.595 250 T HN 0.448 nan 8.240 nan 0.000 0.272 251 S N 1.509 117.126 115.700 -0.138 0.000 3.564 251 S HA -0.012 4.464 4.470 0.011 0.000 0.823 251 S C -0.153 174.335 174.600 -0.187 0.000 1.040 251 S CA 1.024 59.041 58.200 -0.305 0.000 1.205 251 S CB -0.907 61.837 63.200 -0.761 0.000 1.330 251 S HN 0.754 nan 8.310 nan 0.000 0.379 252 W N 0.000 121.318 121.300 0.030 0.000 2.388 252 W HA 0.000 4.663 4.660 0.005 0.000 0.303 252 W CA 0.000 57.358 57.345 0.021 0.000 1.226 252 W CB 0.000 29.475 29.460 0.025 0.000 1.126 252 W HN 0.000 nan 8.180 nan 0.000 0.535