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 1nns_1_B DATA FIRST_RESID 1 DATA SEQUENCE LPNITILATG GTIAGGGDSA TKSNYTVGKV GVENLVNAVP QLKDIANVKG DATA SEQUENCE EQVVNIGSQD MNDNVWLTLA KKINTDcDKT DGFVITHGTD TMEETAYFLD DATA SEQUENCE LTVKcDKPVV MVGAMRPSTS MSADGPFNLY NAVVTAADKA SANRGVLVVM DATA SEQUENCE NDTVLDGRDV TKTNTTDVAT FKSVNYGPLG YIHNGKIDYQ RTPARKHTSD DATA SEQUENCE TPFDVSKLNE LPKVGIVYNY ANASDLPAKA LVDAGYDGIV SAGVGNGNLY DATA SEQUENCE KSVFDTLATA AKTGTAVVRS SRVPTGATTQ DAEVDDAKYG FVASGTLNPQ DATA SEQUENCE KARVLLQLAL TQTKDPQQIQ QIFNQY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.852 176.870 -0.031 0.000 1.165 1 L CA 0.000 54.827 54.840 -0.021 0.000 0.813 1 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 2 P HA 0.289 nan 4.420 nan 0.000 0.269 2 P C -0.935 176.328 177.300 -0.062 0.000 1.215 2 P CA -0.311 62.758 63.100 -0.051 0.000 0.780 2 P CB 0.432 32.097 31.700 -0.057 0.000 0.898 3 N N 2.468 121.123 118.700 -0.076 0.000 2.419 3 N HA 0.279 5.018 4.740 -0.000 0.000 0.264 3 N C -0.568 174.861 175.510 -0.136 0.000 1.031 3 N CA -0.067 52.928 53.050 -0.092 0.000 0.951 3 N CB 0.707 39.139 38.487 -0.091 0.000 1.101 3 N HN 0.240 nan 8.380 nan 0.000 0.488 4 I N 1.585 122.078 120.570 -0.128 0.000 2.498 4 I HA 0.240 4.410 4.170 -0.000 0.000 0.290 4 I C 0.234 176.262 176.117 -0.148 0.000 1.032 4 I CA -0.409 60.796 61.300 -0.158 0.000 1.073 4 I CB 1.822 39.757 38.000 -0.108 0.000 1.251 4 I HN 0.177 nan 8.210 nan 0.000 0.426 5 T N 6.903 121.328 114.554 -0.215 0.000 2.767 5 T HA 0.593 4.943 4.350 -0.000 0.000 0.284 5 T C 0.227 174.932 174.700 0.008 0.000 0.973 5 T CA -0.281 61.751 62.100 -0.114 0.000 0.996 5 T CB 1.014 69.774 68.868 -0.179 0.000 0.927 5 T HN 0.252 nan 8.240 nan 0.000 0.456 6 I N 4.267 124.859 120.570 0.036 0.000 2.315 6 I HA 0.266 4.436 4.170 -0.000 0.000 0.291 6 I C -0.750 175.425 176.117 0.096 0.000 1.006 6 I CA -0.918 60.423 61.300 0.068 0.000 1.265 6 I CB 1.013 39.037 38.000 0.041 0.000 1.387 6 I HN 0.188 nan 8.210 nan 0.000 0.475 7 L N 6.455 127.754 121.223 0.127 0.000 2.265 7 L HA 0.531 4.871 4.340 -0.000 0.000 0.289 7 L C 0.403 177.326 176.870 0.090 0.000 1.033 7 L CA -0.461 54.446 54.840 0.112 0.000 0.814 7 L CB 0.919 43.052 42.059 0.124 0.000 1.203 7 L HN 0.628 nan 8.230 nan 0.000 0.423 8 A N 2.174 125.037 122.820 0.071 0.000 2.305 8 A HA 0.640 4.960 4.320 -0.000 0.000 0.322 8 A C 0.759 178.374 177.584 0.052 0.000 1.187 8 A CA 0.136 52.209 52.037 0.061 0.000 0.825 8 A CB 0.602 19.631 19.000 0.047 0.000 1.164 8 A HN 0.821 nan 8.150 nan 0.000 0.498 9 T N -1.055 113.525 114.554 0.044 0.000 3.043 9 T HA 0.535 4.885 4.350 -0.000 0.000 0.272 9 T C 0.971 175.651 174.700 -0.032 0.000 0.990 9 T CA 1.092 63.196 62.100 0.006 0.000 0.897 9 T CB -0.192 68.676 68.868 -0.000 0.000 1.111 9 T HN 2.487 nan 8.240 nan 0.000 0.529 10 G N 0.512 109.308 108.800 -0.007 0.000 2.395 10 G HA2 0.413 4.373 3.960 -0.000 0.000 0.201 10 G HA3 0.413 4.373 3.960 -0.000 0.000 0.201 10 G C 0.293 175.199 174.900 0.010 0.000 1.206 10 G CA 0.055 45.152 45.100 -0.004 0.000 1.210 10 G HN 1.967 nan 8.290 nan 0.000 0.557 11 G N -2.849 105.960 108.800 0.014 0.000 2.756 11 G HA2 0.256 4.216 3.960 -0.000 0.000 0.678 11 G HA3 0.256 4.216 3.960 -0.000 0.000 0.678 11 G C 0.777 175.727 174.900 0.083 0.000 1.349 11 G CA 0.715 45.849 45.100 0.056 0.000 0.847 11 G HN 1.865 nan 8.290 nan 0.000 0.548 12 T N 0.345 114.960 114.554 0.103 0.000 2.915 12 T HA -0.063 4.287 4.350 -0.000 0.000 0.269 12 T C 2.497 177.186 174.700 -0.019 0.000 1.071 12 T CA 1.522 63.644 62.100 0.036 0.000 1.132 12 T CB -0.203 68.652 68.868 -0.023 0.000 0.878 12 T HN 0.616 nan 8.240 nan 0.000 0.479 13 I N 0.917 121.502 120.570 0.025 0.000 2.315 13 I HA -0.205 3.965 4.170 -0.000 0.000 0.251 13 I C 1.794 177.923 176.117 0.021 0.000 1.125 13 I CA 1.198 62.513 61.300 0.024 0.000 1.392 13 I CB -0.097 37.932 38.000 0.048 0.000 1.065 13 I HN 0.188 nan 8.210 nan 0.000 0.424 14 A N 0.155 122.993 122.820 0.030 0.000 2.610 14 A HA 0.533 4.853 4.320 -0.000 0.000 0.286 14 A C 0.677 178.285 177.584 0.038 0.000 1.306 14 A CA 0.133 52.189 52.037 0.032 0.000 0.942 14 A CB -0.645 18.375 19.000 0.035 0.000 1.112 14 A HN 0.400 nan 8.150 nan 0.000 0.527 15 G N -1.156 107.661 108.800 0.028 0.000 2.461 15 G HA2 0.569 4.529 3.960 -0.000 0.000 0.329 15 G HA3 0.569 4.529 3.960 -0.000 0.000 0.329 15 G C -0.105 174.819 174.900 0.040 0.000 1.170 15 G CA -0.209 44.931 45.100 0.068 0.000 0.935 15 G HN 0.834 nan 8.290 nan 0.000 0.492 16 G N -1.365 107.499 108.800 0.107 0.000 2.746 16 G HA2 0.706 4.666 3.960 -0.000 0.000 0.297 16 G HA3 0.706 4.666 3.960 -0.000 0.000 0.297 16 G C -0.501 174.475 174.900 0.127 0.000 1.426 16 G CA 0.146 45.293 45.100 0.077 0.000 0.989 16 G HN 1.045 nan 8.290 nan 0.000 0.520 17 G N -0.375 108.484 108.800 0.098 0.000 2.714 17 G HA2 0.509 4.469 3.960 -0.000 0.000 0.292 17 G HA3 0.509 4.469 3.960 -0.000 0.000 0.292 17 G C -0.424 174.512 174.900 0.059 0.000 1.308 17 G CA -0.450 44.714 45.100 0.107 0.000 0.964 17 G HN 0.327 nan 8.290 nan 0.000 0.484 18 D N -0.775 119.655 120.400 0.049 0.000 2.347 18 D HA 0.163 4.803 4.640 -0.000 0.000 0.213 18 D C 0.891 177.207 176.300 0.026 0.000 0.985 18 D CA 0.890 54.909 54.000 0.032 0.000 0.879 18 D CB 0.637 41.452 40.800 0.025 0.000 0.919 18 D HN 0.273 nan 8.370 nan 0.000 0.526 19 S N -1.158 114.560 115.700 0.030 0.000 2.540 19 S HA 0.581 5.051 4.470 -0.000 0.000 0.275 19 S C 0.630 175.243 174.600 0.022 0.000 1.123 19 S CA -0.342 57.872 58.200 0.023 0.000 0.907 19 S CB 1.703 64.916 63.200 0.022 0.000 1.081 19 S HN -0.056 nan 8.310 nan 0.000 0.476 20 A N 2.638 125.467 122.820 0.014 0.000 2.125 20 A HA 0.045 4.365 4.320 -0.000 0.000 0.219 20 A C 1.762 179.353 177.584 0.011 0.000 1.156 20 A CA 2.101 54.144 52.037 0.009 0.000 0.671 20 A CB -0.887 18.115 19.000 0.005 0.000 0.794 20 A HN 1.260 nan 8.150 nan 0.000 0.459 21 T N -4.171 110.392 114.554 0.015 0.000 3.004 21 T HA 0.295 4.645 4.350 -0.000 0.000 0.266 21 T C 0.521 175.235 174.700 0.023 0.000 0.986 21 T CA -0.276 61.834 62.100 0.016 0.000 0.902 21 T CB 0.121 68.996 68.868 0.011 0.000 1.118 21 T HN 0.292 nan 8.240 nan 0.000 0.522 22 K N 2.062 122.479 120.400 0.029 0.000 2.144 22 K HA 0.436 4.756 4.320 -0.000 0.000 0.270 22 K C 1.119 177.754 176.600 0.058 0.000 1.005 22 K CA 0.052 56.361 56.287 0.037 0.000 0.932 22 K CB 1.291 33.811 32.500 0.033 0.000 1.021 22 K HN 0.216 nan 8.250 nan 0.000 0.462 23 S N 0.871 116.610 115.700 0.066 0.000 2.470 23 S HA -0.060 4.410 4.470 -0.000 0.000 0.225 23 S C 0.345 175.050 174.600 0.175 0.000 1.006 23 S CA 0.033 58.297 58.200 0.108 0.000 0.934 23 S CB -0.304 62.947 63.200 0.085 0.000 0.778 23 S HN 0.541 nan 8.310 nan 0.000 0.517 24 N N 2.208 120.971 118.700 0.105 0.000 2.458 24 N HA 0.436 5.176 4.740 -0.000 0.000 0.258 24 N C -0.492 175.112 175.510 0.157 0.000 1.219 24 N CA 0.062 53.150 53.050 0.064 0.000 0.902 24 N CB 0.066 38.565 38.487 0.020 0.000 1.076 24 N HN 0.688 nan 8.380 nan 0.000 0.455 25 Y N -2.666 117.638 120.300 0.006 0.000 2.750 25 Y HA 0.627 5.176 4.550 -0.001 0.000 0.335 25 Y C -1.330 174.574 175.900 0.006 0.000 1.252 25 Y CA -1.226 56.879 58.100 0.008 0.000 1.064 25 Y CB 0.772 39.240 38.460 0.013 0.000 1.321 25 Y HN 0.291 nan 8.280 nan 0.000 0.451 26 T N 2.591 117.225 114.554 0.134 0.000 2.829 26 T HA 0.570 4.920 4.350 -0.000 0.000 0.280 26 T C -0.506 174.331 174.700 0.227 0.000 0.999 26 T CA -0.544 61.588 62.100 0.055 0.000 0.983 26 T CB 1.419 70.306 68.868 0.033 0.000 0.968 26 T HN 1.031 nan 8.240 nan 0.000 0.446 27 V N 0.496 120.513 119.914 0.171 0.000 2.863 27 V HA 0.858 4.978 4.120 -0.000 0.000 0.307 27 V C 0.914 177.062 176.094 0.090 0.000 1.061 27 V CA 0.244 62.657 62.300 0.189 0.000 1.024 27 V CB 0.520 32.456 31.823 0.188 0.000 1.049 27 V HN 1.293 nan 8.190 nan 0.000 0.471 28 G N 3.012 111.854 108.800 0.071 0.000 2.225 28 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.264 28 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.264 28 G C 0.270 175.189 174.900 0.033 0.000 1.060 28 G CA 0.749 45.871 45.100 0.037 0.000 0.833 28 G HN 1.451 nan 8.290 nan 0.000 0.498 29 K N -1.892 118.533 120.400 0.042 0.000 2.399 29 K HA 0.527 4.847 4.320 -0.000 0.000 0.196 29 K C 0.625 177.242 176.600 0.028 0.000 1.103 29 K CA -0.042 56.265 56.287 0.033 0.000 0.986 29 K CB 0.903 33.427 32.500 0.039 0.000 0.952 29 K HN 0.254 nan 8.250 nan 0.000 0.541 30 V N 2.522 122.454 119.914 0.030 0.000 2.465 30 V HA 0.366 4.486 4.120 -0.000 0.000 0.279 30 V C 0.674 176.782 176.094 0.024 0.000 1.045 30 V CA -0.757 61.559 62.300 0.026 0.000 0.938 30 V CB 1.140 32.979 31.823 0.026 0.000 0.986 30 V HN 0.381 nan 8.190 nan 0.000 0.467 31 G N 2.414 111.227 108.800 0.022 0.000 2.527 31 G HA2 0.310 4.270 3.960 -0.000 0.000 0.248 31 G HA3 0.310 4.270 3.960 -0.000 0.000 0.248 31 G C 1.085 176.000 174.900 0.025 0.000 1.231 31 G CA 0.040 45.153 45.100 0.022 0.000 0.838 31 G HN 0.628 nan 8.290 nan 0.000 0.570 32 V N 1.113 121.043 119.914 0.027 0.000 2.324 32 V HA -0.200 3.920 4.120 -0.000 0.000 0.250 32 V C 2.603 178.714 176.094 0.027 0.000 1.060 32 V CA 2.936 65.254 62.300 0.030 0.000 1.042 32 V CB -0.567 31.276 31.823 0.033 0.000 0.650 32 V HN 0.920 nan 8.190 nan 0.000 0.450 33 E N 0.169 120.383 120.200 0.024 0.000 2.070 33 E HA -0.268 4.082 4.350 -0.000 0.000 0.197 33 E C 1.967 178.580 176.600 0.022 0.000 1.004 33 E CA 2.177 58.590 56.400 0.022 0.000 0.805 33 E CB -0.278 29.433 29.700 0.018 0.000 0.744 33 E HN 0.785 nan 8.360 nan 0.000 0.451 34 N N -0.217 118.497 118.700 0.022 0.000 2.188 34 N HA -0.131 4.609 4.740 -0.000 0.000 0.184 34 N C 1.548 177.074 175.510 0.026 0.000 1.018 34 N CA 0.247 53.310 53.050 0.022 0.000 0.858 34 N CB 0.012 38.511 38.487 0.020 0.000 0.989 34 N HN -0.010 nan 8.380 nan 0.000 0.426 35 L N 0.795 122.035 121.223 0.029 0.000 1.990 35 L HA -0.162 4.178 4.340 -0.000 0.000 0.213 35 L C 2.091 178.983 176.870 0.038 0.000 1.072 35 L CA 1.408 56.268 54.840 0.034 0.000 0.755 35 L CB -0.706 41.374 42.059 0.036 0.000 0.889 35 L HN 0.041 nan 8.230 nan 0.000 0.432 36 V N -0.452 119.483 119.914 0.035 0.000 2.307 36 V HA -0.297 3.823 4.120 -0.000 0.000 0.245 36 V C 2.014 178.130 176.094 0.038 0.000 1.045 36 V CA 2.091 64.413 62.300 0.037 0.000 1.024 36 V CB -0.859 30.982 31.823 0.030 0.000 0.651 36 V HN 0.547 nan 8.190 nan 0.000 0.449 37 N N 0.574 119.292 118.700 0.030 0.000 2.348 37 N HA -0.121 4.619 4.740 -0.000 0.000 0.185 37 N C 1.623 177.150 175.510 0.028 0.000 1.019 37 N CA 0.992 54.058 53.050 0.027 0.000 0.880 37 N CB -0.236 38.263 38.487 0.021 0.000 0.965 37 N HN 0.517 nan 8.380 nan 0.000 0.437 38 A N 0.414 123.252 122.820 0.031 0.000 2.206 38 A HA 0.096 4.416 4.320 -0.000 0.000 0.211 38 A C 0.651 178.258 177.584 0.038 0.000 1.158 38 A CA 0.481 52.536 52.037 0.030 0.000 0.761 38 A CB 0.409 19.426 19.000 0.029 0.000 0.801 38 A HN 0.058 nan 8.150 nan 0.000 0.473 39 V N 1.062 121.007 119.914 0.053 0.000 2.315 39 V HA 0.196 4.316 4.120 -0.000 0.000 0.265 39 V C -1.979 174.160 176.094 0.075 0.000 1.019 39 V CA -0.948 61.396 62.300 0.072 0.000 0.824 39 V CB 1.095 32.988 31.823 0.117 0.000 1.072 39 V HN 0.201 nan 8.190 nan 0.000 0.448 40 P HA -0.128 nan 4.420 nan 0.000 0.220 40 P C 1.276 178.615 177.300 0.065 0.000 1.148 40 P CA 0.999 64.126 63.100 0.045 0.000 0.803 40 P CB 0.410 32.126 31.700 0.026 0.000 0.782 41 Q N -0.559 119.287 119.800 0.077 0.000 2.364 41 Q HA -0.039 4.301 4.340 -0.000 0.000 0.209 41 Q C 2.128 178.272 176.000 0.240 0.000 0.977 41 Q CA 0.772 56.650 55.803 0.125 0.000 0.885 41 Q CB -0.980 27.785 28.738 0.044 0.000 0.941 41 Q HN 0.283 nan 8.270 nan 0.000 0.464 42 L N 0.896 122.246 121.223 0.212 0.000 2.127 42 L HA -0.224 4.116 4.340 -0.000 0.000 0.211 42 L C 2.021 178.937 176.870 0.077 0.000 1.089 42 L CA 1.515 56.441 54.840 0.144 0.000 0.757 42 L CB -0.663 41.449 42.059 0.088 0.000 0.899 42 L HN 0.392 nan 8.230 nan 0.000 0.434 43 K N -1.220 119.222 120.400 0.070 0.000 2.504 43 K HA -0.093 4.227 4.320 -0.000 0.000 0.195 43 K C 0.674 177.298 176.600 0.040 0.000 1.036 43 K CA 0.917 57.228 56.287 0.040 0.000 0.984 43 K CB -0.052 32.467 32.500 0.031 0.000 0.788 43 K HN 0.227 nan 8.250 nan 0.000 0.488 44 D N 1.454 121.893 120.400 0.065 0.000 2.333 44 D HA 0.032 4.672 4.640 -0.000 0.000 0.208 44 D C 1.821 178.147 176.300 0.043 0.000 0.984 44 D CA 0.697 54.733 54.000 0.060 0.000 0.873 44 D CB 0.263 41.116 40.800 0.089 0.000 0.935 44 D HN 0.530 nan 8.370 nan 0.000 0.521 45 I N -3.396 117.191 120.570 0.028 0.000 4.187 45 I HA 0.501 4.671 4.170 -0.000 0.000 0.326 45 I C 0.490 176.581 176.117 -0.043 0.000 1.302 45 I CA -0.280 61.007 61.300 -0.022 0.000 1.196 45 I CB 0.644 38.589 38.000 -0.091 0.000 1.095 45 I HN -0.204 nan 8.210 nan 0.000 0.411 46 A N 1.123 123.923 122.820 -0.033 0.000 2.612 46 A HA 0.539 4.859 4.320 -0.000 0.000 0.293 46 A C -1.420 176.147 177.584 -0.027 0.000 1.075 46 A CA -0.639 51.373 52.037 -0.042 0.000 0.680 46 A CB 0.909 19.870 19.000 -0.065 0.000 1.279 46 A HN 0.123 nan 8.150 nan 0.000 0.411 47 N N 1.310 119.991 118.700 -0.033 0.000 2.415 47 N HA 0.377 5.117 4.740 -0.000 0.000 0.250 47 N C -0.189 175.299 175.510 -0.036 0.000 1.127 47 N CA 0.177 53.210 53.050 -0.029 0.000 0.945 47 N CB 1.054 39.521 38.487 -0.033 0.000 1.196 47 N HN 0.783 nan 8.380 nan 0.000 0.499 48 V N 0.260 120.159 119.914 -0.025 0.000 2.472 48 V HA 0.585 4.705 4.120 -0.000 0.000 0.290 48 V C 0.109 176.192 176.094 -0.018 0.000 1.037 48 V CA -0.884 61.400 62.300 -0.026 0.000 0.908 48 V CB 1.663 33.476 31.823 -0.016 0.000 0.985 48 V HN 0.467 nan 8.190 nan 0.000 0.454 49 K N 3.358 123.744 120.400 -0.022 0.000 2.397 49 K HA 0.771 5.091 4.320 -0.000 0.000 0.253 49 K C -0.184 176.417 176.600 0.003 0.000 0.932 49 K CA -0.284 55.996 56.287 -0.011 0.000 0.795 49 K CB 1.926 34.413 32.500 -0.021 0.000 1.159 49 K HN 1.115 nan 8.250 nan 0.000 0.424 50 G N 2.978 111.787 108.800 0.015 0.000 2.379 50 G HA2 0.405 4.365 3.960 -0.000 0.000 0.327 50 G HA3 0.405 4.365 3.960 -0.000 0.000 0.327 50 G C -1.221 173.700 174.900 0.034 0.000 1.145 50 G CA -0.452 44.665 45.100 0.027 0.000 0.905 50 G HN 0.658 nan 8.290 nan 0.000 0.466 51 E N 0.461 120.689 120.200 0.047 0.000 2.256 51 E HA 0.220 4.570 4.350 -0.000 0.000 0.268 51 E C -1.022 175.607 176.600 0.048 0.000 0.877 51 E CA -0.750 55.678 56.400 0.048 0.000 0.757 51 E CB 2.588 32.324 29.700 0.061 0.000 1.183 51 E HN 0.428 nan 8.360 nan 0.000 0.418 52 Q N 2.209 122.032 119.800 0.038 0.000 2.294 52 Q HA 0.185 4.525 4.340 -0.000 0.000 0.257 52 Q C -0.249 175.771 176.000 0.034 0.000 0.955 52 Q CA 0.068 55.892 55.803 0.034 0.000 0.936 52 Q CB 1.384 30.137 28.738 0.026 0.000 1.188 52 Q HN 0.451 nan 8.270 nan 0.000 0.420 53 V N 3.925 123.861 119.914 0.037 0.000 2.521 53 V HA 0.167 4.287 4.120 -0.000 0.000 0.239 53 V C 0.406 176.513 176.094 0.022 0.000 1.053 53 V CA 1.082 63.403 62.300 0.035 0.000 1.073 53 V CB 0.552 32.403 31.823 0.047 0.000 0.746 53 V HN 0.719 nan 8.190 nan 0.000 0.476 54 V N -2.808 117.115 119.914 0.016 0.000 3.181 54 V HA 0.699 4.819 4.120 -0.000 0.000 0.307 54 V C -1.295 174.799 176.094 0.000 0.000 1.310 54 V CA -0.903 61.399 62.300 0.002 0.000 1.067 54 V CB 2.160 33.976 31.823 -0.011 0.000 1.081 54 V HN 0.179 nan 8.190 nan 0.000 0.453 55 N N 1.181 119.877 118.700 -0.007 0.000 2.707 55 N HA 0.606 5.346 4.740 -0.000 0.000 0.249 55 N C -1.027 174.475 175.510 -0.012 0.000 1.299 55 N CA -0.237 52.811 53.050 -0.005 0.000 0.769 55 N CB 0.762 39.252 38.487 0.005 0.000 1.236 55 N HN 1.003 nan 8.380 nan 0.000 0.524 56 I N -1.982 118.571 120.570 -0.028 0.000 3.042 56 I HA 0.822 4.991 4.170 -0.000 0.000 0.310 56 I C 0.546 176.642 176.117 -0.034 0.000 1.117 56 I CA -1.339 59.941 61.300 -0.033 0.000 1.003 56 I CB 1.857 39.827 38.000 -0.050 0.000 1.228 56 I HN 0.165 nan 8.210 nan 0.000 0.443 57 G N 1.000 109.788 108.800 -0.020 0.000 2.403 57 G HA2 0.304 4.264 3.960 -0.000 0.000 0.259 57 G HA3 0.304 4.264 3.960 -0.000 0.000 0.259 57 G C 0.796 175.675 174.900 -0.034 0.000 1.244 57 G CA 0.053 45.151 45.100 -0.004 0.000 0.849 57 G HN 0.926 nan 8.290 nan 0.000 0.532 58 S N 1.116 116.797 115.700 -0.033 0.000 2.603 58 S HA -0.133 4.337 4.470 -0.000 0.000 0.229 58 S C 1.891 176.503 174.600 0.020 0.000 0.972 58 S CA 0.963 59.130 58.200 -0.053 0.000 0.935 58 S CB -0.049 63.116 63.200 -0.058 0.000 0.769 58 S HN 0.752 nan 8.310 nan 0.000 0.536 59 Q N 1.053 120.866 119.800 0.021 0.000 2.364 59 Q HA -0.102 4.238 4.340 -0.000 0.000 0.209 59 Q C -0.033 175.955 176.000 -0.019 0.000 0.977 59 Q CA 1.299 57.111 55.803 0.014 0.000 0.885 59 Q CB -0.541 28.200 28.738 0.006 0.000 0.941 59 Q HN 0.494 nan 8.270 nan 0.000 0.464 60 D N 0.444 120.821 120.400 -0.039 0.000 2.424 60 D HA 0.147 4.787 4.640 -0.000 0.000 0.220 60 D C 0.033 176.273 176.300 -0.100 0.000 1.150 60 D CA -0.295 53.666 54.000 -0.065 0.000 0.831 60 D CB 0.007 40.771 40.800 -0.059 0.000 0.981 60 D HN 0.184 nan 8.370 nan 0.000 0.500 61 M N 2.197 121.739 119.600 -0.096 0.000 2.252 61 M HA 0.077 4.557 4.480 -0.000 0.000 0.329 61 M C -0.072 176.038 176.300 -0.318 0.000 1.101 61 M CA 0.135 55.344 55.300 -0.152 0.000 1.117 61 M CB 0.166 32.760 32.600 -0.010 0.000 1.563 61 M HN 0.068 nan 8.290 nan 0.000 0.445 62 N N 0.826 119.233 118.700 -0.489 0.000 2.934 62 N HA 0.406 5.146 4.740 -0.000 0.000 0.253 62 N C -0.633 174.389 175.510 -0.812 0.000 1.466 62 N CA -0.745 51.953 53.050 -0.586 0.000 0.858 62 N CB 0.323 38.618 38.487 -0.320 0.000 1.459 62 N HN 0.478 nan 8.380 nan 0.000 0.532 63 D N -0.314 119.697 120.400 -0.649 0.000 2.149 63 D HA -0.130 4.510 4.640 -0.000 0.000 0.198 63 D C 0.765 176.901 176.300 -0.272 0.000 0.990 63 D CA 1.422 55.126 54.000 -0.493 0.000 0.839 63 D CB -0.391 40.248 40.800 -0.268 0.000 0.948 63 D HN 0.619 nan 8.370 nan 0.000 0.460 64 N N -0.403 118.170 118.700 -0.212 0.000 2.188 64 N HA -0.088 4.652 4.740 -0.000 0.000 0.184 64 N C 1.778 177.245 175.510 -0.071 0.000 1.018 64 N CA 0.468 53.454 53.050 -0.107 0.000 0.858 64 N CB 0.288 38.718 38.487 -0.094 0.000 0.989 64 N HN -0.017 nan 8.380 nan 0.000 0.426 65 V N 0.059 119.906 119.914 -0.110 0.000 2.379 65 V HA -0.152 3.968 4.120 -0.000 0.000 0.245 65 V C 1.741 177.900 176.094 0.109 0.000 1.044 65 V CA 1.145 63.436 62.300 -0.016 0.000 1.036 65 V CB -0.562 31.241 31.823 -0.032 0.000 0.664 65 V HN 0.437 nan 8.190 nan 0.000 0.453 66 W N 0.268 121.449 121.300 -0.198 0.000 2.318 66 W HA -0.159 4.501 4.660 -0.000 0.000 0.313 66 W C 2.318 178.752 176.519 -0.142 0.000 1.221 66 W CA 0.988 58.127 57.345 -0.343 0.000 1.266 66 W CB -1.416 27.433 29.460 -1.019 0.000 1.150 66 W HN 0.215 nan 8.180 nan 0.000 0.496 67 L N -0.674 120.618 121.223 0.115 0.000 2.083 67 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 67 L C 2.357 179.304 176.870 0.128 0.000 1.083 67 L CA 1.619 56.558 54.840 0.165 0.000 0.752 67 L CB -1.174 40.942 42.059 0.094 0.000 0.899 67 L HN -0.069 nan 8.230 nan 0.000 0.433 68 T N -0.111 114.495 114.554 0.088 0.000 2.737 68 T HA -0.152 4.198 4.350 -0.000 0.000 0.265 68 T C 1.850 176.590 174.700 0.066 0.000 1.038 68 T CA 1.078 63.215 62.100 0.062 0.000 1.144 68 T CB -0.118 68.777 68.868 0.045 0.000 0.866 68 T HN 0.019 nan 8.240 nan 0.000 0.434 69 L N 1.218 122.498 121.223 0.095 0.000 1.994 69 L HA 0.035 4.375 4.340 -0.000 0.000 0.208 69 L C 2.799 179.683 176.870 0.023 0.000 1.071 69 L CA 1.826 56.705 54.840 0.065 0.000 0.745 69 L CB -1.337 40.789 42.059 0.111 0.000 0.892 69 L HN 0.236 nan 8.230 nan 0.000 0.431 70 A N -0.676 122.203 122.820 0.098 0.000 1.892 70 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 70 A C 2.307 179.882 177.584 -0.015 0.000 1.188 70 A CA 2.137 54.193 52.037 0.033 0.000 0.631 70 A CB -0.524 18.540 19.000 0.107 0.000 0.822 70 A HN 0.443 nan 8.150 nan 0.000 0.447 71 K N -0.488 119.927 120.400 0.026 0.000 2.097 71 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 71 K C 2.187 178.781 176.600 -0.011 0.000 1.049 71 K CA 1.656 57.948 56.287 0.009 0.000 0.933 71 K CB -0.146 32.371 32.500 0.028 0.000 0.717 71 K HN 0.546 nan 8.250 nan 0.000 0.442 72 K N 1.523 121.914 120.400 -0.015 0.000 2.057 72 K HA -0.088 4.232 4.320 -0.000 0.000 0.206 72 K C 1.949 178.505 176.600 -0.072 0.000 1.050 72 K CA 1.053 57.331 56.287 -0.014 0.000 0.935 72 K CB -0.049 32.454 32.500 0.006 0.000 0.715 72 K HN 0.010 nan 8.250 nan 0.000 0.439 73 I N 1.299 121.733 120.570 -0.226 0.000 2.226 73 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 73 I C 1.772 177.758 176.117 -0.219 0.000 1.100 73 I CA 1.626 62.619 61.300 -0.510 0.000 1.374 73 I CB -0.351 37.251 38.000 -0.663 0.000 1.057 73 I HN 0.317 nan 8.210 nan 0.000 0.413 74 N N -0.493 118.135 118.700 -0.120 0.000 2.244 74 N HA -0.131 4.609 4.740 -0.000 0.000 0.183 74 N C 1.635 177.146 175.510 0.003 0.000 1.016 74 N CA 1.452 54.472 53.050 -0.050 0.000 0.866 74 N CB 0.021 38.482 38.487 -0.045 0.000 0.980 74 N HN 0.277 nan 8.380 nan 0.000 0.430 75 T N 0.351 114.912 114.554 0.011 0.000 2.812 75 T HA -0.048 4.302 4.350 -0.000 0.000 0.264 75 T C 0.719 175.462 174.700 0.072 0.000 1.042 75 T CA 1.000 63.122 62.100 0.036 0.000 1.140 75 T CB -0.059 68.828 68.868 0.031 0.000 0.870 75 T HN 0.155 nan 8.240 nan 0.000 0.445 76 D N 0.218 120.692 120.400 0.124 0.000 2.328 76 D HA 0.134 4.774 4.640 -0.000 0.000 0.221 76 D C 1.779 178.242 176.300 0.271 0.000 1.072 76 D CA -0.096 54.019 54.000 0.192 0.000 0.850 76 D CB -0.560 40.400 40.800 0.266 0.000 0.922 76 D HN 0.283 nan 8.370 nan 0.000 0.516 77 c N 2.001 120.751 118.600 0.250 0.000 2.385 77 c HA -0.212 4.358 4.570 -0.000 0.000 0.275 77 c C 1.943 176.112 174.090 0.131 0.000 1.207 77 c CA 1.761 58.250 56.329 0.265 0.000 1.760 77 c CB -0.614 41.984 42.510 0.147 0.000 2.051 77 c HN 0.405 nan 8.230 nan 0.000 0.467 78 D N -0.409 120.038 120.400 0.078 0.000 2.349 78 D HA -0.042 4.598 4.640 -0.000 0.000 0.224 78 D C 1.557 177.864 176.300 0.011 0.000 1.029 78 D CA 0.629 54.649 54.000 0.034 0.000 0.879 78 D CB -0.693 40.123 40.800 0.026 0.000 0.906 78 D HN 0.570 nan 8.370 nan 0.000 0.528 79 K N -0.874 119.532 120.400 0.011 0.000 2.374 79 K HA 0.126 4.446 4.320 -0.000 0.000 0.196 79 K C 0.461 177.018 176.600 -0.072 0.000 1.023 79 K CA 0.146 56.422 56.287 -0.017 0.000 1.103 79 K CB 0.852 33.354 32.500 0.004 0.000 0.848 79 K HN 0.031 nan 8.250 nan 0.000 0.528 80 T N -0.577 113.901 114.554 -0.126 0.000 2.841 80 T HA 0.141 4.491 4.350 -0.000 0.000 0.296 80 T C -0.768 173.809 174.700 -0.205 0.000 1.166 80 T CA -0.725 61.241 62.100 -0.223 0.000 1.007 80 T CB 1.648 70.250 68.868 -0.442 0.000 1.253 80 T HN -0.128 nan 8.240 nan 0.000 0.511 81 D N 0.553 120.836 120.400 -0.196 0.000 2.354 81 D HA 0.299 4.939 4.640 -0.000 0.000 0.209 81 D C 0.815 177.025 176.300 -0.150 0.000 1.015 81 D CA 0.574 54.492 54.000 -0.137 0.000 0.867 81 D CB 0.609 41.351 40.800 -0.097 0.000 0.933 81 D HN 0.756 nan 8.370 nan 0.000 0.520 82 G N -0.263 108.374 108.800 -0.272 0.000 2.489 82 G HA2 0.434 4.394 3.960 -0.000 0.000 0.291 82 G HA3 0.434 4.394 3.960 -0.000 0.000 0.291 82 G C -1.849 172.820 174.900 -0.384 0.000 1.487 82 G CA -0.872 44.108 45.100 -0.199 0.000 0.795 82 G HN -0.069 nan 8.290 nan 0.000 0.513 83 F N -0.246 119.689 119.950 -0.026 0.000 2.532 83 F HA 0.711 5.237 4.527 -0.000 0.000 0.321 83 F C 0.178 175.961 175.800 -0.028 0.000 1.089 83 F CA -0.925 57.062 58.000 -0.021 0.000 0.926 83 F CB 2.789 41.779 39.000 -0.016 0.000 1.168 83 F HN 0.301 nan 8.300 nan 0.000 0.459 84 V N 4.254 124.263 119.914 0.158 0.000 2.540 84 V HA 0.474 4.594 4.120 -0.000 0.000 0.302 84 V C -0.357 175.797 176.094 0.101 0.000 1.035 84 V CA -0.758 61.592 62.300 0.084 0.000 0.873 84 V CB 2.027 33.867 31.823 0.029 0.000 0.992 84 V HN 0.518 nan 8.190 nan 0.000 0.428 85 I N 4.218 124.830 120.570 0.071 0.000 2.355 85 I HA 0.387 4.557 4.170 -0.000 0.000 0.288 85 I C 0.506 176.671 176.117 0.080 0.000 0.999 85 I CA -0.344 61.004 61.300 0.081 0.000 1.163 85 I CB 2.028 40.068 38.000 0.067 0.000 1.316 85 I HN 0.691 nan 8.210 nan 0.000 0.454 86 T N 2.300 116.909 114.554 0.093 0.000 2.889 86 T HA 0.421 4.771 4.350 -0.000 0.000 0.291 86 T C -0.453 174.344 174.700 0.163 0.000 0.995 86 T CA -0.436 61.724 62.100 0.099 0.000 1.092 86 T CB 1.344 70.254 68.868 0.071 0.000 0.954 86 T HN 0.606 nan 8.240 nan 0.000 0.506 87 H N 0.330 119.421 119.070 0.035 0.000 3.094 87 H HA 0.399 4.955 4.556 -0.000 0.000 0.346 87 H C 0.196 175.564 175.328 0.068 0.000 1.238 87 H CA -0.375 55.705 56.048 0.052 0.000 1.209 87 H CB 1.648 31.436 29.762 0.044 0.000 1.911 87 H HN 1.056 nan 8.280 nan 0.000 0.540 88 G N 0.398 109.243 108.800 0.075 0.000 2.594 88 G HA2 0.157 4.117 3.960 -0.000 0.000 0.243 88 G HA3 0.157 4.117 3.960 -0.000 0.000 0.243 88 G C 1.088 176.201 174.900 0.354 0.000 1.229 88 G CA 0.350 45.554 45.100 0.175 0.000 0.843 88 G HN 0.654 nan 8.290 nan 0.000 0.578 89 T N -2.139 112.603 114.554 0.313 0.000 3.067 89 T HA 0.002 4.352 4.350 -0.000 0.000 0.257 89 T C 1.365 176.312 174.700 0.411 0.000 1.105 89 T CA 1.133 63.504 62.100 0.452 0.000 1.104 89 T CB 0.076 69.234 68.868 0.482 0.000 0.925 89 T HN 0.317 nan 8.240 nan 0.000 0.498 90 D N 2.752 123.314 120.400 0.269 0.000 2.117 90 D HA -0.053 4.587 4.640 -0.000 0.000 0.197 90 D C 1.976 178.415 176.300 0.232 0.000 0.987 90 D CA 2.015 56.133 54.000 0.195 0.000 0.829 90 D CB -0.344 40.535 40.800 0.133 0.000 0.961 90 D HN 0.703 nan 8.370 nan 0.000 0.460 91 T N -2.584 112.149 114.554 0.297 0.000 3.200 91 T HA 0.227 4.577 4.350 -0.000 0.000 0.284 91 T C 1.438 176.354 174.700 0.359 0.000 1.009 91 T CA -0.252 62.042 62.100 0.323 0.000 0.907 91 T CB 0.031 69.090 68.868 0.319 0.000 1.120 91 T HN -0.115 nan 8.240 nan 0.000 0.534 92 M N 2.838 122.626 119.600 0.314 0.000 2.108 92 M HA -0.235 4.245 4.480 -0.000 0.000 0.257 92 M C 2.281 178.562 176.300 -0.031 0.000 1.071 92 M CA 2.526 57.807 55.300 -0.032 0.000 1.093 92 M CB -0.327 32.257 32.600 -0.027 0.000 1.345 92 M HN 0.529 nan 8.290 nan 0.000 0.403 93 E N -0.678 119.613 120.200 0.153 0.000 2.204 93 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 93 E C 1.466 178.131 176.600 0.107 0.000 0.990 93 E CA 1.596 58.072 56.400 0.127 0.000 0.821 93 E CB -0.505 29.320 29.700 0.210 0.000 0.750 93 E HN 0.735 nan 8.360 nan 0.000 0.477 94 E N 0.752 121.048 120.200 0.160 0.000 2.021 94 E HA -0.078 4.272 4.350 -0.000 0.000 0.189 94 E C 2.190 178.741 176.600 -0.082 0.000 0.980 94 E CA 1.580 58.093 56.400 0.188 0.000 0.803 94 E CB -0.139 29.832 29.700 0.451 0.000 0.766 94 E HN 0.221 nan 8.360 nan 0.000 0.449 95 T N 1.407 115.934 114.554 -0.046 0.000 2.720 95 T HA -0.198 4.152 4.350 -0.000 0.000 0.268 95 T C 2.022 176.538 174.700 -0.307 0.000 1.037 95 T CA 1.357 63.241 62.100 -0.360 0.000 1.144 95 T CB -0.274 68.554 68.868 -0.066 0.000 0.864 95 T HN 0.246 nan 8.240 nan 0.000 0.444 96 A N 0.345 123.049 122.820 -0.194 0.000 1.930 96 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 96 A C 2.122 179.662 177.584 -0.073 0.000 1.175 96 A CA 1.329 53.278 52.037 -0.146 0.000 0.627 96 A CB -0.859 18.064 19.000 -0.128 0.000 0.815 96 A HN 0.540 nan 8.150 nan 0.000 0.443 97 Y N -0.855 119.332 120.300 -0.189 0.000 2.220 97 Y HA -0.107 4.443 4.550 -0.000 0.000 0.291 97 Y C 1.919 177.672 175.900 -0.245 0.000 1.129 97 Y CA 0.892 58.889 58.100 -0.171 0.000 1.161 97 Y CB -0.804 37.589 38.460 -0.111 0.000 0.997 97 Y HN 0.359 nan 8.280 nan 0.000 0.522 98 F N 0.272 119.883 119.950 -0.565 0.000 2.065 98 F HA -0.284 4.243 4.527 -0.000 0.000 0.298 98 F C 1.990 177.483 175.800 -0.511 0.000 1.112 98 F CA 2.033 59.596 58.000 -0.727 0.000 1.212 98 F CB -0.674 37.586 39.000 -1.233 0.000 0.975 98 F HN 0.015 nan 8.300 nan 0.000 0.476 99 L N -0.098 120.907 121.223 -0.363 0.000 2.083 99 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 99 L C 2.115 178.801 176.870 -0.307 0.000 1.083 99 L CA 1.561 56.211 54.840 -0.316 0.000 0.752 99 L CB -0.889 41.066 42.059 -0.172 0.000 0.899 99 L HN 0.137 nan 8.230 nan 0.000 0.433 100 D N 0.305 120.554 120.400 -0.253 0.000 2.221 100 D HA -0.163 4.477 4.640 -0.000 0.000 0.204 100 D C 1.989 178.174 176.300 -0.191 0.000 0.982 100 D CA 1.222 55.124 54.000 -0.163 0.000 0.857 100 D CB 0.099 40.879 40.800 -0.033 0.000 0.934 100 D HN 0.272 nan 8.370 nan 0.000 0.475 101 L N -1.179 119.808 121.223 -0.393 0.000 2.590 101 L HA 0.165 4.505 4.340 -0.000 0.000 0.227 101 L C 1.839 178.527 176.870 -0.303 0.000 1.099 101 L CA 0.902 55.537 54.840 -0.341 0.000 0.872 101 L CB 0.314 42.051 42.059 -0.536 0.000 1.088 101 L HN 0.051 nan 8.230 nan 0.000 0.479 102 T N -5.226 109.066 114.554 -0.438 0.000 2.958 102 T HA 0.213 4.563 4.350 -0.000 0.000 0.256 102 T C 0.562 175.116 174.700 -0.243 0.000 0.983 102 T CA -0.118 61.754 62.100 -0.380 0.000 0.924 102 T CB 0.068 68.535 68.868 -0.668 0.000 1.136 102 T HN -0.135 nan 8.240 nan 0.000 0.506 103 V N 3.370 123.151 119.914 -0.221 0.000 2.521 103 V HA 0.271 4.391 4.120 -0.000 0.000 0.286 103 V C 0.721 176.756 176.094 -0.098 0.000 1.034 103 V CA -0.150 62.058 62.300 -0.153 0.000 1.045 103 V CB 0.886 32.614 31.823 -0.158 0.000 0.974 103 V HN 0.319 nan 8.190 nan 0.000 0.480 104 K N 2.527 122.880 120.400 -0.077 0.000 2.399 104 K HA 0.201 4.521 4.320 -0.000 0.000 0.204 104 K C 0.068 176.653 176.600 -0.025 0.000 1.023 104 K CA 0.011 56.269 56.287 -0.048 0.000 1.127 104 K CB 0.415 32.886 32.500 -0.047 0.000 0.856 104 K HN 0.637 nan 8.250 nan 0.000 0.514 105 c N 3.337 121.923 118.600 -0.023 0.000 2.369 105 c HA 0.173 4.743 4.570 -0.000 0.000 0.358 105 c C 1.385 175.492 174.090 0.029 0.000 1.274 105 c CA -0.588 55.752 56.329 0.018 0.000 1.935 105 c CB 0.183 42.717 42.510 0.041 0.000 2.431 105 c HN 0.558 nan 8.230 nan 0.000 0.545 106 D N 2.909 123.330 120.400 0.036 0.000 2.323 106 D HA -0.017 4.623 4.640 -0.000 0.000 0.209 106 D C 0.398 176.719 176.300 0.034 0.000 0.973 106 D CA 0.561 54.579 54.000 0.030 0.000 0.874 106 D CB -0.156 40.654 40.800 0.018 0.000 0.930 106 D HN 0.589 nan 8.370 nan 0.000 0.521 107 K N 1.169 121.605 120.400 0.060 0.000 2.319 107 K HA 0.254 4.574 4.320 -0.000 0.000 0.265 107 K C -2.395 174.252 176.600 0.078 0.000 1.000 107 K CA -1.502 54.824 56.287 0.065 0.000 0.943 107 K CB 0.064 32.615 32.500 0.085 0.000 0.950 107 K HN 0.007 nan 8.250 nan 0.000 0.485 108 P HA -0.005 nan 4.420 nan 0.000 0.265 108 P C -1.034 176.328 177.300 0.104 0.000 1.193 108 P CA -0.071 63.052 63.100 0.038 0.000 0.765 108 P CB 0.541 32.249 31.700 0.013 0.000 0.823 109 V N 4.916 124.866 119.914 0.059 0.000 2.407 109 V HA 0.304 4.424 4.120 -0.000 0.000 0.291 109 V C -0.117 175.980 176.094 0.004 0.000 1.018 109 V CA -0.526 61.814 62.300 0.067 0.000 0.842 109 V CB 2.065 33.878 31.823 -0.016 0.000 0.996 109 V HN 0.207 nan 8.190 nan 0.000 0.426 110 V N 6.123 126.048 119.914 0.018 0.000 2.487 110 V HA 0.529 4.649 4.120 -0.000 0.000 0.298 110 V C -0.053 176.019 176.094 -0.036 0.000 1.028 110 V CA -0.475 61.811 62.300 -0.024 0.000 0.860 110 V CB 1.846 33.655 31.823 -0.023 0.000 0.991 110 V HN 0.804 nan 8.190 nan 0.000 0.427 111 M N 4.504 124.054 119.600 -0.082 0.000 2.423 111 M HA 0.772 5.252 4.480 -0.000 0.000 0.335 111 M C -0.838 175.395 176.300 -0.111 0.000 1.177 111 M CA -0.792 54.450 55.300 -0.097 0.000 1.038 111 M CB 2.178 34.676 32.600 -0.169 0.000 1.641 111 M HN 0.473 nan 8.290 nan 0.000 0.455 112 V N 1.059 120.931 119.914 -0.070 0.000 3.048 112 V HA 0.953 5.073 4.120 -0.000 0.000 0.303 112 V C -0.895 175.193 176.094 -0.011 0.000 1.214 112 V CA -0.093 62.168 62.300 -0.065 0.000 0.984 112 V CB 2.297 34.098 31.823 -0.037 0.000 1.054 112 V HN 0.995 nan 8.190 nan 0.000 0.430 113 G N 2.971 111.772 108.800 0.001 0.000 3.021 113 G HA2 1.006 4.966 3.960 -0.000 0.000 0.290 113 G HA3 1.006 4.966 3.960 -0.000 0.000 0.290 113 G C -1.051 173.898 174.900 0.082 0.000 1.291 113 G CA -0.230 44.912 45.100 0.070 0.000 0.834 113 G HN 1.732 nan 8.290 nan 0.000 0.564 114 A N -0.981 121.899 122.820 0.100 0.000 2.520 114 A HA 0.614 4.934 4.320 -0.000 0.000 0.298 114 A C 0.303 177.935 177.584 0.081 0.000 1.051 114 A CA -0.485 51.601 52.037 0.081 0.000 0.690 114 A CB 1.674 20.697 19.000 0.038 0.000 1.281 114 A HN 0.462 nan 8.150 nan 0.000 0.402 115 M N 0.358 120.004 119.600 0.076 0.000 2.476 115 M HA 0.128 4.608 4.480 -0.000 0.000 0.262 115 M C 0.648 176.933 176.300 -0.025 0.000 1.111 115 M CA 1.109 56.441 55.300 0.052 0.000 1.127 115 M CB -0.605 32.034 32.600 0.065 0.000 1.376 115 M HN 0.693 nan 8.290 nan 0.000 0.465 116 R N 0.796 121.266 120.500 -0.049 0.000 2.589 116 R HA 0.409 4.749 4.340 -0.000 0.000 0.293 116 R C -2.334 173.853 176.300 -0.188 0.000 0.963 116 R CA -1.723 54.306 56.100 -0.118 0.000 0.905 116 R CB 0.944 31.212 30.300 -0.053 0.000 1.144 116 R HN -0.042 nan 8.270 nan 0.000 0.459 117 P HA -0.031 nan 4.420 nan 0.000 0.272 117 P C 0.274 177.500 177.300 -0.124 0.000 1.240 117 P CA -0.153 62.766 63.100 -0.301 0.000 0.791 117 P CB 0.854 32.309 31.700 -0.409 0.000 0.978 118 S N -0.258 115.399 115.700 -0.072 0.000 2.442 118 S HA -0.134 4.336 4.470 -0.000 0.000 0.236 118 S C 1.427 176.016 174.600 -0.018 0.000 1.007 118 S CA 1.714 59.898 58.200 -0.027 0.000 0.965 118 S CB -1.788 61.409 63.200 -0.006 0.000 0.773 118 S HN 0.646 nan 8.310 nan 0.000 0.504 119 T N -0.808 113.733 114.554 -0.021 0.000 3.129 119 T HA 0.227 4.577 4.350 -0.000 0.000 0.251 119 T C 0.738 175.431 174.700 -0.010 0.000 1.117 119 T CA 0.236 62.331 62.100 -0.007 0.000 1.034 119 T CB -0.207 68.664 68.868 0.006 0.000 0.968 119 T HN 0.334 nan 8.240 nan 0.000 0.526 120 S N 1.067 116.752 115.700 -0.026 0.000 2.592 120 S HA 0.477 4.947 4.470 -0.000 0.000 0.271 120 S C 0.188 174.781 174.600 -0.011 0.000 1.326 120 S CA -0.879 57.308 58.200 -0.021 0.000 1.024 120 S CB 0.352 63.527 63.200 -0.042 0.000 0.921 120 S HN 0.532 nan 8.310 nan 0.000 0.527 121 M N 3.734 123.331 119.600 -0.006 0.000 2.250 121 M HA 0.057 4.537 4.480 -0.000 0.000 0.337 121 M C 0.536 176.832 176.300 -0.006 0.000 1.161 121 M CA 0.890 56.187 55.300 -0.005 0.000 1.088 121 M CB -0.092 32.506 32.600 -0.002 0.000 1.639 121 M HN 0.942 nan 8.290 nan 0.000 0.447 122 S N 1.893 117.589 115.700 -0.007 0.000 3.641 122 S HA -0.174 4.296 4.470 -0.000 0.000 0.346 122 S C 0.040 174.643 174.600 0.004 0.000 1.074 122 S CA 0.465 58.662 58.200 -0.004 0.000 1.026 122 S CB -1.951 61.247 63.200 -0.003 0.000 0.908 122 S HN 1.034 nan 8.310 nan 0.000 0.479 123 A N 1.498 124.320 122.820 0.002 0.000 2.546 123 A HA 0.320 4.640 4.320 -0.000 0.000 0.243 123 A C 1.280 178.885 177.584 0.034 0.000 1.063 123 A CA 0.396 52.437 52.037 0.007 0.000 0.757 123 A CB 0.243 19.242 19.000 -0.001 0.000 0.991 123 A HN 0.562 nan 8.150 nan 0.000 0.503 124 D N 2.807 123.235 120.400 0.047 0.000 2.333 124 D HA -0.027 4.613 4.640 -0.000 0.000 0.208 124 D C 1.465 177.828 176.300 0.104 0.000 0.984 124 D CA 0.999 55.053 54.000 0.090 0.000 0.873 124 D CB -0.637 40.218 40.800 0.092 0.000 0.935 124 D HN 0.551 nan 8.370 nan 0.000 0.521 125 G N 1.980 110.822 108.800 0.070 0.000 2.446 125 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.217 125 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.217 125 G C -0.525 174.433 174.900 0.097 0.000 1.168 125 G CA 0.623 45.766 45.100 0.071 0.000 0.771 125 G HN 0.342 nan 8.290 nan 0.000 0.551 126 P HA -0.109 nan 4.420 nan 0.000 0.215 126 P C 1.538 178.975 177.300 0.228 0.000 1.157 126 P CA 0.622 63.801 63.100 0.132 0.000 0.868 126 P CB -0.103 31.655 31.700 0.096 0.000 0.788 127 F N 0.279 120.258 119.950 0.048 0.000 2.259 127 F HA -0.080 4.448 4.527 0.001 0.000 0.298 127 F C 1.806 177.677 175.800 0.118 0.000 1.088 127 F CA 1.109 59.155 58.000 0.076 0.000 1.358 127 F CB -0.919 38.101 39.000 0.034 0.000 1.040 127 F HN -0.170 nan 8.300 nan 0.000 0.505 128 N N 0.505 119.259 118.700 0.091 0.000 2.104 128 N HA -0.178 4.562 4.740 -0.000 0.000 0.190 128 N C 1.953 177.445 175.510 -0.030 0.000 1.024 128 N CA 1.408 54.446 53.050 -0.020 0.000 0.853 128 N CB -0.783 37.723 38.487 0.031 0.000 1.008 128 N HN 0.321 nan 8.380 nan 0.000 0.424 129 L N 0.033 121.279 121.223 0.039 0.000 2.056 129 L HA -0.083 4.257 4.340 -0.000 0.000 0.207 129 L C 2.124 179.009 176.870 0.026 0.000 1.078 129 L CA 1.422 56.282 54.840 0.032 0.000 0.749 129 L CB -1.077 41.022 42.059 0.066 0.000 0.901 129 L HN 0.143 nan 8.230 nan 0.000 0.433 130 Y N 0.860 121.133 120.300 -0.045 0.000 2.081 130 Y HA -0.342 4.209 4.550 0.001 0.000 0.280 130 Y C 2.369 178.179 175.900 -0.149 0.000 1.163 130 Y CA 2.490 60.556 58.100 -0.058 0.000 1.135 130 Y CB -0.605 37.868 38.460 0.021 0.000 0.970 130 Y HN 0.412 nan 8.280 nan 0.000 0.498 131 N N -0.257 118.321 118.700 -0.203 0.000 2.205 131 N HA -0.209 4.531 4.740 -0.000 0.000 0.186 131 N C 1.909 177.280 175.510 -0.231 0.000 1.015 131 N CA 0.862 53.729 53.050 -0.304 0.000 0.862 131 N CB -0.333 37.928 38.487 -0.376 0.000 0.986 131 N HN 0.499 nan 8.380 nan 0.000 0.429 132 A N 0.490 123.211 122.820 -0.166 0.000 1.930 132 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 132 A C 2.331 179.840 177.584 -0.125 0.000 1.175 132 A CA 1.002 52.967 52.037 -0.120 0.000 0.627 132 A CB -0.503 18.451 19.000 -0.077 0.000 0.815 132 A HN 0.102 nan 8.150 nan 0.000 0.443 133 V N -0.537 119.279 119.914 -0.163 0.000 2.379 133 V HA -0.188 3.932 4.120 -0.000 0.000 0.245 133 V C 2.560 178.529 176.094 -0.209 0.000 1.044 133 V CA 1.727 63.925 62.300 -0.169 0.000 1.036 133 V CB -0.623 31.094 31.823 -0.178 0.000 0.664 133 V HN 0.357 nan 8.190 nan 0.000 0.453 134 V N 0.240 119.964 119.914 -0.317 0.000 2.282 134 V HA -0.322 3.798 4.120 -0.000 0.000 0.249 134 V C 2.588 178.595 176.094 -0.146 0.000 1.057 134 V CA 2.824 64.963 62.300 -0.268 0.000 1.032 134 V CB -1.048 30.578 31.823 -0.327 0.000 0.645 134 V HN 0.629 nan 8.190 nan 0.000 0.447 135 T N 0.199 114.677 114.554 -0.127 0.000 2.777 135 T HA -0.118 4.232 4.350 -0.000 0.000 0.266 135 T C 1.981 176.667 174.700 -0.024 0.000 1.040 135 T CA 1.502 63.570 62.100 -0.053 0.000 1.141 135 T CB -0.410 68.427 68.868 -0.052 0.000 0.868 135 T HN 0.576 nan 8.240 nan 0.000 0.444 136 A N 1.064 123.854 122.820 -0.050 0.000 2.067 136 A HA 0.339 4.659 4.320 -0.000 0.000 0.219 136 A C 2.406 179.964 177.584 -0.043 0.000 1.158 136 A CA 1.397 53.414 52.037 -0.034 0.000 0.661 136 A CB -0.635 18.342 19.000 -0.038 0.000 0.801 136 A HN 0.493 nan 8.150 nan 0.000 0.452 137 A N -0.933 121.851 122.820 -0.060 0.000 2.178 137 A HA 0.128 4.448 4.320 -0.000 0.000 0.211 137 A C 0.759 178.324 177.584 -0.033 0.000 1.157 137 A CA 0.403 52.406 52.037 -0.057 0.000 0.780 137 A CB -0.104 18.849 19.000 -0.079 0.000 0.828 137 A HN 0.375 nan 8.150 nan 0.000 0.476 138 D N -0.002 120.391 120.400 -0.012 0.000 2.295 138 D HA 0.236 4.876 4.640 -0.000 0.000 0.248 138 D C 0.731 177.047 176.300 0.027 0.000 1.154 138 D CA -0.075 53.937 54.000 0.020 0.000 0.857 138 D CB 1.149 41.985 40.800 0.061 0.000 1.117 138 D HN 0.076 nan 8.370 nan 0.000 0.468 139 K N 2.306 122.716 120.400 0.017 0.000 2.211 139 K HA -0.126 4.194 4.320 -0.000 0.000 0.204 139 K C 1.722 178.321 176.600 -0.001 0.000 1.047 139 K CA 1.295 57.585 56.287 0.004 0.000 0.935 139 K CB 0.074 32.575 32.500 0.002 0.000 0.728 139 K HN 0.476 nan 8.250 nan 0.000 0.452 140 A N 0.194 123.032 122.820 0.031 0.000 2.172 140 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 140 A C 1.862 179.356 177.584 -0.149 0.000 1.154 140 A CA 1.442 53.479 52.037 -0.001 0.000 0.701 140 A CB -0.238 18.841 19.000 0.132 0.000 0.789 140 A HN 0.166 nan 8.150 nan 0.000 0.465 141 S N -0.155 115.519 115.700 -0.043 0.000 2.461 141 S HA 0.309 4.779 4.470 -0.000 0.000 0.228 141 S C 1.180 175.697 174.600 -0.138 0.000 1.005 141 S CA 0.337 58.474 58.200 -0.104 0.000 0.942 141 S CB -0.312 62.927 63.200 0.065 0.000 0.776 141 S HN 0.755 nan 8.310 nan 0.000 0.514 142 A N 1.621 124.386 122.820 -0.092 0.000 2.445 142 A HA 0.408 4.728 4.320 -0.000 0.000 0.242 142 A C 0.701 178.238 177.584 -0.077 0.000 1.075 142 A CA -0.133 51.866 52.037 -0.062 0.000 0.777 142 A CB -0.364 18.616 19.000 -0.033 0.000 1.013 142 A HN 0.541 nan 8.150 nan 0.000 0.493 143 N N -0.750 117.929 118.700 -0.035 0.000 2.782 143 N HA -0.166 4.574 4.740 -0.000 0.000 0.251 143 N C 0.449 175.971 175.510 0.019 0.000 1.101 143 N CA 1.147 54.211 53.050 0.024 0.000 0.764 143 N CB -0.744 37.748 38.487 0.008 0.000 1.122 143 N HN 0.735 nan 8.380 nan 0.000 0.561 144 R N 0.423 120.848 120.500 -0.124 0.000 2.432 144 R HA 0.316 4.656 4.340 -0.000 0.000 0.260 144 R C 1.198 177.191 176.300 -0.510 0.000 0.935 144 R CA 0.443 56.408 56.100 -0.224 0.000 1.080 144 R CB 0.776 30.923 30.300 -0.256 0.000 1.155 144 R HN 0.317 nan 8.270 nan 0.000 0.531 145 G N 0.839 109.227 108.800 -0.687 0.000 2.698 145 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.225 145 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.225 145 G C -0.430 174.278 174.900 -0.320 0.000 1.345 145 G CA -0.750 43.863 45.100 -0.812 0.000 0.871 145 G HN -0.001 nan 8.290 nan 0.000 0.540 146 V N 0.940 120.718 119.914 -0.226 0.000 2.686 146 V HA 0.553 4.673 4.120 -0.000 0.000 0.295 146 V C 0.486 176.505 176.094 -0.126 0.000 1.055 146 V CA -0.377 61.838 62.300 -0.142 0.000 1.050 146 V CB 1.216 32.963 31.823 -0.127 0.000 0.984 146 V HN 0.692 nan 8.190 nan 0.000 0.482 147 L N 4.706 125.868 121.223 -0.102 0.000 2.341 147 L HA 0.654 4.994 4.340 -0.000 0.000 0.267 147 L C -0.275 176.530 176.870 -0.108 0.000 1.009 147 L CA -0.600 54.187 54.840 -0.089 0.000 0.819 147 L CB 2.032 44.059 42.059 -0.054 0.000 1.323 147 L HN 0.341 nan 8.230 nan 0.000 0.425 148 V N 2.430 122.268 119.914 -0.127 0.000 2.487 148 V HA 0.545 4.665 4.120 -0.000 0.000 0.298 148 V C -0.456 175.539 176.094 -0.164 0.000 1.028 148 V CA -0.706 61.480 62.300 -0.190 0.000 0.860 148 V CB 2.325 33.980 31.823 -0.282 0.000 0.991 148 V HN 0.428 nan 8.190 nan 0.000 0.427 149 V N 6.719 126.541 119.914 -0.153 0.000 2.357 149 V HA 0.630 4.750 4.120 -0.000 0.000 0.284 149 V C -0.225 175.802 176.094 -0.113 0.000 1.018 149 V CA -0.267 61.960 62.300 -0.122 0.000 0.841 149 V CB 1.470 33.227 31.823 -0.109 0.000 0.991 149 V HN 0.740 nan 8.190 nan 0.000 0.437 150 M N 3.728 123.285 119.600 -0.071 0.000 2.371 150 M HA 0.412 4.892 4.480 -0.000 0.000 0.287 150 M C 0.196 176.529 176.300 0.056 0.000 1.149 150 M CA -0.390 54.913 55.300 0.006 0.000 0.929 150 M CB 1.522 34.163 32.600 0.069 0.000 1.683 150 M HN 0.833 nan 8.290 nan 0.000 0.470 151 N N 2.766 121.514 118.700 0.081 0.000 2.714 151 N HA -0.187 4.553 4.740 -0.000 0.000 0.253 151 N C -0.830 174.745 175.510 0.108 0.000 1.024 151 N CA 0.989 54.109 53.050 0.117 0.000 0.726 151 N CB -0.405 38.166 38.487 0.141 0.000 0.908 151 N HN 0.829 nan 8.380 nan 0.000 0.542 152 D N -1.753 118.677 120.400 0.051 0.000 3.077 152 D HA -0.144 4.496 4.640 -0.000 0.000 0.217 152 D C -0.434 175.903 176.300 0.061 0.000 1.162 152 D CA 1.763 55.798 54.000 0.058 0.000 0.943 152 D CB -1.469 39.438 40.800 0.178 0.000 1.122 152 D HN 0.533 nan 8.370 nan 0.000 0.413 153 T N -0.475 114.074 114.554 -0.009 0.000 2.893 153 T HA 0.614 4.964 4.350 -0.000 0.000 0.291 153 T C 0.072 174.675 174.700 -0.162 0.000 1.028 153 T CA -0.643 61.379 62.100 -0.130 0.000 0.995 153 T CB 2.934 71.745 68.868 -0.095 0.000 1.051 153 T HN -0.162 nan 8.240 nan 0.000 0.470 154 V N 3.878 123.652 119.914 -0.233 0.000 2.347 154 V HA 0.518 4.638 4.120 -0.000 0.000 0.280 154 V C -0.566 175.459 176.094 -0.115 0.000 1.021 154 V CA -0.678 61.537 62.300 -0.142 0.000 0.847 154 V CB 0.826 32.580 31.823 -0.114 0.000 0.990 154 V HN 0.653 nan 8.190 nan 0.000 0.444 155 L N 4.869 126.042 121.223 -0.083 0.000 2.342 155 L HA 0.599 4.939 4.340 -0.000 0.000 0.271 155 L C 0.110 176.949 176.870 -0.050 0.000 1.008 155 L CA -0.635 54.169 54.840 -0.060 0.000 0.818 155 L CB 1.895 43.926 42.059 -0.046 0.000 1.296 155 L HN 0.709 nan 8.230 nan 0.000 0.427 156 D N 1.227 121.607 120.400 -0.034 0.000 2.313 156 D HA 0.075 4.715 4.640 -0.000 0.000 0.247 156 D C 0.896 177.169 176.300 -0.044 0.000 1.094 156 D CA -0.301 53.670 54.000 -0.047 0.000 0.925 156 D CB 2.095 42.871 40.800 -0.040 0.000 1.188 156 D HN 0.626 nan 8.370 nan 0.000 0.430 157 G N 1.020 109.792 108.800 -0.047 0.000 2.484 157 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 157 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 157 G C 1.546 176.451 174.900 0.008 0.000 1.130 157 G CA 0.256 45.344 45.100 -0.019 0.000 0.784 157 G HN 0.598 nan 8.290 nan 0.000 0.543 158 R N -0.017 120.475 120.500 -0.013 0.000 2.062 158 R HA -0.029 4.311 4.340 -0.000 0.000 0.229 158 R C 1.821 177.999 176.300 -0.203 0.000 1.128 158 R CA 1.601 57.569 56.100 -0.220 0.000 0.960 158 R CB -0.186 30.033 30.300 -0.135 0.000 0.855 158 R HN 0.241 nan 8.270 nan 0.000 0.432 159 D N -0.193 120.170 120.400 -0.062 0.000 2.333 159 D HA -0.013 4.627 4.640 -0.000 0.000 0.208 159 D C -0.061 176.251 176.300 0.021 0.000 0.984 159 D CA 0.041 54.041 54.000 -0.000 0.000 0.873 159 D CB 0.403 41.254 40.800 0.085 0.000 0.935 159 D HN -0.041 nan 8.370 nan 0.000 0.521 160 V N 0.115 120.044 119.914 0.025 0.000 2.715 160 V HA 0.378 4.498 4.120 -0.000 0.000 0.299 160 V C 0.090 176.269 176.094 0.141 0.000 1.054 160 V CA 0.626 62.979 62.300 0.088 0.000 1.077 160 V CB 1.256 33.115 31.823 0.060 0.000 0.972 160 V HN 0.159 nan 8.190 nan 0.000 0.484 161 T N 5.309 119.987 114.554 0.206 0.000 2.868 161 T HA 0.339 4.689 4.350 -0.000 0.000 0.306 161 T C -0.923 173.837 174.700 0.100 0.000 1.224 161 T CA -0.797 61.412 62.100 0.182 0.000 1.012 161 T CB 1.469 70.385 68.868 0.080 0.000 1.221 161 T HN 0.879 nan 8.240 nan 0.000 0.499 162 K N 1.962 122.312 120.400 -0.082 0.000 2.316 162 K HA 0.332 4.652 4.320 -0.000 0.000 0.289 162 K C 1.244 177.708 176.600 -0.227 0.000 1.070 162 K CA 0.103 56.109 56.287 -0.468 0.000 0.928 162 K CB 0.435 32.675 32.500 -0.433 0.000 1.039 162 K HN 0.745 nan 8.250 nan 0.000 0.480 163 T N 0.451 114.873 114.554 -0.221 0.000 3.037 163 T HA 0.067 4.417 4.350 -0.000 0.000 0.251 163 T C 0.497 175.143 174.700 -0.090 0.000 1.079 163 T CA -0.128 61.909 62.100 -0.105 0.000 1.067 163 T CB 0.062 68.894 68.868 -0.060 0.000 0.948 163 T HN 0.497 nan 8.240 nan 0.000 0.496 164 N N 0.803 119.429 118.700 -0.123 0.000 2.235 164 N HA 0.170 4.910 4.740 -0.000 0.000 0.293 164 N C 0.850 176.309 175.510 -0.085 0.000 1.083 164 N CA 0.193 53.195 53.050 -0.080 0.000 0.801 164 N CB 2.474 40.927 38.487 -0.057 0.000 1.559 164 N HN 0.193 nan 8.380 nan 0.000 0.472 165 T N -1.338 113.187 114.554 -0.048 0.000 2.915 165 T HA -0.099 4.251 4.350 -0.000 0.000 0.269 165 T C 1.361 176.053 174.700 -0.015 0.000 1.071 165 T CA 2.015 64.096 62.100 -0.032 0.000 1.132 165 T CB -0.285 68.573 68.868 -0.015 0.000 0.878 165 T HN 0.667 nan 8.240 nan 0.000 0.479 166 T N -2.972 111.575 114.554 -0.012 0.000 3.009 166 T HA 0.208 4.558 4.350 -0.000 0.000 0.267 166 T C 0.129 174.833 174.700 0.008 0.000 0.942 166 T CA -0.386 61.720 62.100 0.010 0.000 0.883 166 T CB -0.004 68.876 68.868 0.020 0.000 1.192 166 T HN 0.222 nan 8.240 nan 0.000 0.524 167 D N 2.747 123.143 120.400 -0.006 0.000 2.389 167 D HA 0.129 4.769 4.640 -0.000 0.000 0.247 167 D C 1.874 178.183 176.300 0.016 0.000 1.128 167 D CA 0.071 54.074 54.000 0.004 0.000 0.884 167 D CB 1.982 42.779 40.800 -0.005 0.000 1.194 167 D HN 0.123 nan 8.370 nan 0.000 0.441 168 V N 2.435 122.372 119.914 0.039 0.000 2.720 168 V HA -0.091 4.029 4.120 -0.000 0.000 0.256 168 V C 1.553 177.700 176.094 0.088 0.000 1.082 168 V CA 1.698 64.039 62.300 0.068 0.000 1.101 168 V CB -1.007 30.859 31.823 0.072 0.000 0.693 168 V HN 0.543 nan 8.190 nan 0.000 0.479 169 A N -0.259 122.601 122.820 0.066 0.000 2.411 169 A HA 0.202 4.522 4.320 -0.000 0.000 0.251 169 A C 1.982 179.594 177.584 0.047 0.000 1.317 169 A CA 0.784 52.868 52.037 0.078 0.000 0.904 169 A CB -0.752 18.290 19.000 0.069 0.000 0.993 169 A HN 0.510 nan 8.150 nan 0.000 0.504 170 T N -0.726 113.818 114.554 -0.017 0.000 2.833 170 T HA -0.036 4.314 4.350 -0.000 0.000 0.269 170 T C 0.174 174.739 174.700 -0.226 0.000 1.054 170 T CA 0.870 62.876 62.100 -0.158 0.000 1.135 170 T CB -0.576 68.121 68.868 -0.286 0.000 0.869 170 T HN 0.299 nan 8.240 nan 0.000 0.466 171 F N 2.627 122.596 119.950 0.032 0.000 2.472 171 F HA 0.451 4.978 4.527 -0.000 0.000 0.364 171 F C 0.722 176.533 175.800 0.019 0.000 1.090 171 F CA -0.177 57.837 58.000 0.023 0.000 1.188 171 F CB 0.636 39.646 39.000 0.016 0.000 1.105 171 F HN -0.119 nan 8.300 nan 0.000 0.536 172 K N 1.584 122.090 120.400 0.176 0.000 2.469 172 K HA 0.415 4.735 4.320 -0.000 0.000 0.254 172 K C -0.967 175.694 176.600 0.102 0.000 0.939 172 K CA -0.984 55.370 56.287 0.112 0.000 0.812 172 K CB 2.300 34.840 32.500 0.067 0.000 1.301 172 K HN 0.277 nan 8.250 nan 0.000 0.433 173 S N 1.787 117.531 115.700 0.074 0.000 2.464 173 S HA 0.051 4.521 4.470 -0.000 0.000 0.313 173 S C 1.175 175.802 174.600 0.046 0.000 1.078 173 S CA -0.588 57.651 58.200 0.064 0.000 1.096 173 S CB 0.203 63.439 63.200 0.059 0.000 1.032 173 S HN 0.504 nan 8.310 nan 0.000 0.498 174 V N 1.199 121.130 119.914 0.029 0.000 3.306 174 V HA 0.100 4.220 4.120 -0.000 0.000 0.264 174 V C 1.264 177.329 176.094 -0.049 0.000 1.149 174 V CA 0.730 63.031 62.300 0.002 0.000 1.143 174 V CB -0.378 31.446 31.823 0.001 0.000 0.767 174 V HN 0.574 nan 8.190 nan 0.000 0.476 175 N N -0.274 118.379 118.700 -0.078 0.000 2.508 175 N HA 0.114 4.854 4.740 -0.000 0.000 0.186 175 N C 1.178 176.424 175.510 -0.440 0.000 1.034 175 N CA 1.314 54.199 53.050 -0.275 0.000 0.885 175 N CB 0.138 38.460 38.487 -0.276 0.000 1.135 175 N HN 0.624 nan 8.380 nan 0.000 0.435 176 Y N 0.130 120.438 120.300 0.014 0.000 2.527 176 Y HA 0.410 4.960 4.550 -0.000 0.000 0.247 176 Y C 1.201 177.113 175.900 0.020 0.000 1.138 176 Y CA 0.089 58.199 58.100 0.016 0.000 1.228 176 Y CB 0.780 39.246 38.460 0.011 0.000 1.252 176 Y HN 0.030 nan 8.280 nan 0.000 0.531 177 G N 1.351 110.226 108.800 0.126 0.000 2.756 177 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.678 177 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.678 177 G C -2.926 172.009 174.900 0.059 0.000 1.349 177 G CA -1.005 44.149 45.100 0.089 0.000 0.847 177 G HN -0.025 nan 8.290 nan 0.000 0.548 178 P HA 0.473 nan 4.420 nan 0.000 0.278 178 P C 1.128 178.388 177.300 -0.067 0.000 1.266 178 P CA -0.675 62.369 63.100 -0.094 0.000 0.807 178 P CB 0.852 32.372 31.700 -0.300 0.000 1.094 179 L N -0.956 120.236 121.223 -0.052 0.000 2.249 179 L HA 0.319 4.659 4.340 -0.000 0.000 0.207 179 L C 1.383 178.295 176.870 0.070 0.000 1.090 179 L CA 0.853 55.733 54.840 0.067 0.000 0.802 179 L CB -0.514 41.647 42.059 0.170 0.000 0.947 179 L HN 0.546 nan 8.230 nan 0.000 0.453 180 G N -1.797 106.897 108.800 -0.177 0.000 2.673 180 G HA2 0.513 4.473 3.960 -0.000 0.000 0.292 180 G HA3 0.513 4.473 3.960 -0.000 0.000 0.292 180 G C -2.231 172.381 174.900 -0.480 0.000 1.450 180 G CA -0.375 44.536 45.100 -0.314 0.000 0.837 180 G HN -0.224 nan 8.290 nan 0.000 0.505 181 Y N -0.522 119.692 120.300 -0.143 0.000 2.485 181 Y HA 0.675 5.225 4.550 -0.000 0.000 0.345 181 Y C 0.386 176.231 175.900 -0.091 0.000 0.998 181 Y CA -0.738 57.315 58.100 -0.077 0.000 1.059 181 Y CB 2.389 40.834 38.460 -0.025 0.000 1.234 181 Y HN 0.398 nan 8.280 nan 0.000 0.461 182 I N 3.285 123.918 120.570 0.104 0.000 2.377 182 I HA 0.328 4.498 4.170 -0.000 0.000 0.293 182 I C -0.672 175.549 176.117 0.172 0.000 0.987 182 I CA -0.522 60.807 61.300 0.048 0.000 1.185 182 I CB 1.295 39.269 38.000 -0.043 0.000 1.341 182 I HN 0.564 nan 8.210 nan 0.000 0.455 183 H N 6.771 125.875 119.070 0.057 0.000 2.877 183 H HA 0.173 4.729 4.556 -0.000 0.000 0.347 183 H C -0.272 175.113 175.328 0.094 0.000 1.042 183 H CA -0.453 55.649 56.048 0.090 0.000 1.276 183 H CB 1.421 31.223 29.762 0.066 0.000 1.681 183 H HN 0.750 nan 8.280 nan 0.000 0.521 184 N N 3.058 121.543 118.700 -0.358 0.000 2.721 184 N HA -0.199 4.541 4.740 -0.000 0.000 0.249 184 N C 0.901 176.416 175.510 0.008 0.000 1.072 184 N CA 2.076 55.015 53.050 -0.186 0.000 0.710 184 N CB -1.302 37.051 38.487 -0.223 0.000 0.993 184 N HN 1.142 nan 8.380 nan 0.000 0.547 185 G N -1.679 107.156 108.800 0.058 0.000 2.162 185 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.260 185 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.260 185 G C 0.024 174.930 174.900 0.010 0.000 0.976 185 G CA 0.896 46.028 45.100 0.054 0.000 0.655 185 G HN 0.653 nan 8.290 nan 0.000 0.533 186 K N -0.474 119.939 120.400 0.021 0.000 2.318 186 K HA 0.796 5.116 4.320 -0.000 0.000 0.249 186 K C -0.149 176.447 176.600 -0.007 0.000 0.942 186 K CA -0.791 55.507 56.287 0.017 0.000 0.808 186 K CB 1.999 34.528 32.500 0.048 0.000 1.189 186 K HN 0.166 nan 8.250 nan 0.000 0.428 187 I N 1.328 121.866 120.570 -0.053 0.000 2.436 187 I HA 0.167 4.337 4.170 -0.000 0.000 0.289 187 I C -0.885 175.148 176.117 -0.141 0.000 1.010 187 I CA -0.782 60.410 61.300 -0.179 0.000 1.098 187 I CB 1.833 39.589 38.000 -0.407 0.000 1.266 187 I HN 0.531 nan 8.210 nan 0.000 0.434 188 D N 6.282 126.623 120.400 -0.099 0.000 2.456 188 D HA 0.164 4.804 4.640 -0.000 0.000 0.219 188 D C -1.057 175.226 176.300 -0.028 0.000 1.126 188 D CA -0.119 53.879 54.000 -0.003 0.000 0.890 188 D CB 0.210 41.048 40.800 0.064 0.000 1.025 188 D HN 0.141 nan 8.370 nan 0.000 0.511 189 Y N 1.943 122.269 120.300 0.042 0.000 2.336 189 Y HA 0.215 4.765 4.550 0.000 0.000 0.335 189 Y C 1.430 177.350 175.900 0.033 0.000 1.046 189 Y CA 0.052 58.165 58.100 0.022 0.000 1.198 189 Y CB 1.532 39.995 38.460 0.004 0.000 1.182 189 Y HN 0.376 nan 8.280 nan 0.000 0.502 190 Q N 2.751 122.674 119.800 0.206 0.000 2.164 190 Q HA 0.286 4.626 4.340 -0.000 0.000 0.226 190 Q C -0.213 175.851 176.000 0.107 0.000 0.813 190 Q CA 0.007 55.892 55.803 0.136 0.000 0.978 190 Q CB 1.099 29.909 28.738 0.120 0.000 1.149 190 Q HN 0.482 nan 8.270 nan 0.000 0.489 191 R N -0.359 120.209 120.500 0.114 0.000 2.680 191 R HA 0.523 4.863 4.340 -0.000 0.000 0.269 191 R C -1.079 175.241 176.300 0.033 0.000 1.026 191 R CA -0.363 55.776 56.100 0.066 0.000 0.889 191 R CB 1.902 32.242 30.300 0.068 0.000 1.241 191 R HN -0.116 nan 8.270 nan 0.000 0.463 192 T N 1.645 116.199 114.554 -0.001 0.000 2.916 192 T HA 0.572 4.922 4.350 -0.000 0.000 0.305 192 T C -2.622 172.069 174.700 -0.015 0.000 1.119 192 T CA -1.523 60.560 62.100 -0.028 0.000 1.008 192 T CB 1.499 70.339 68.868 -0.047 0.000 1.129 192 T HN 0.258 nan 8.240 nan 0.000 0.480 193 P HA 0.369 nan 4.420 nan 0.000 0.271 193 P C 0.069 177.372 177.300 0.007 0.000 1.216 193 P CA -0.340 62.756 63.100 -0.006 0.000 0.771 193 P CB 0.758 32.476 31.700 0.030 0.000 0.864 194 A N 3.655 126.436 122.820 -0.065 0.000 2.021 194 A HA 0.010 4.330 4.320 -0.000 0.000 0.216 194 A C 1.100 178.641 177.584 -0.071 0.000 1.163 194 A CA 0.504 52.497 52.037 -0.074 0.000 0.676 194 A CB -0.182 18.749 19.000 -0.114 0.000 0.818 194 A HN 0.368 nan 8.150 nan 0.000 0.453 195 R N 1.514 121.980 120.500 -0.057 0.000 2.590 195 R HA 0.170 4.510 4.340 -0.000 0.000 0.274 195 R C -0.287 176.012 176.300 -0.002 0.000 1.061 195 R CA 0.072 56.144 56.100 -0.046 0.000 1.081 195 R CB 0.240 30.538 30.300 -0.003 0.000 0.984 195 R HN 0.367 nan 8.270 nan 0.000 0.448 196 K N 3.560 123.918 120.400 -0.070 0.000 2.382 196 K HA 0.059 4.379 4.320 -0.000 0.000 0.275 196 K C 0.462 177.123 176.600 0.103 0.000 1.009 196 K CA 0.263 56.507 56.287 -0.071 0.000 0.970 196 K CB 0.462 32.921 32.500 -0.067 0.000 0.934 196 K HN 0.742 nan 8.250 nan 0.000 0.479 197 H N -1.127 117.995 119.070 0.086 0.000 2.966 197 H HA 0.179 4.735 4.556 0.000 0.000 0.330 197 H C 0.461 175.784 175.328 -0.007 0.000 1.292 197 H CA -0.240 55.838 56.048 0.049 0.000 1.127 197 H CB 0.797 30.572 29.762 0.022 0.000 1.863 197 H HN 0.761 nan 8.280 nan 0.000 0.543 198 T N -0.249 114.407 114.554 0.169 0.000 12.544 198 T HA -0.417 3.933 4.350 -0.000 0.000 0.384 198 T C 1.847 176.540 174.700 -0.011 0.000 1.479 198 T CA 3.439 65.575 62.100 0.060 0.000 2.168 198 T CB -2.273 66.668 68.868 0.122 0.000 2.571 198 T HN 1.135 nan 8.240 nan 0.000 0.480 199 S N 1.669 117.365 115.700 -0.007 0.000 2.474 199 S HA 0.008 4.478 4.470 -0.000 0.000 0.235 199 S C 1.180 175.739 174.600 -0.068 0.000 0.997 199 S CA 1.305 59.480 58.200 -0.042 0.000 0.949 199 S CB -0.313 62.869 63.200 -0.029 0.000 0.766 199 S HN 0.717 nan 8.310 nan 0.000 0.517 200 D N 2.176 122.527 120.400 -0.082 0.000 2.325 200 D HA 0.142 4.782 4.640 -0.000 0.000 0.225 200 D C 0.788 177.066 176.300 -0.037 0.000 1.096 200 D CA 0.406 54.358 54.000 -0.081 0.000 0.844 200 D CB 0.420 41.146 40.800 -0.123 0.000 0.925 200 D HN 0.684 nan 8.370 nan 0.000 0.513 201 T N -2.109 112.386 114.554 -0.098 0.000 2.944 201 T HA 0.431 4.781 4.350 -0.000 0.000 0.284 201 T C -2.034 172.429 174.700 -0.395 0.000 1.010 201 T CA -1.545 60.392 62.100 -0.273 0.000 1.025 201 T CB 2.659 71.307 68.868 -0.367 0.000 1.079 201 T HN -0.256 nan 8.240 nan 0.000 0.516 202 P HA 0.242 nan 4.420 nan 0.000 0.255 202 P C -0.502 176.472 177.300 -0.543 0.000 1.248 202 P CA -0.316 62.459 63.100 -0.542 0.000 0.807 202 P CB -0.190 31.198 31.700 -0.519 0.000 1.150 203 F N 1.556 121.363 119.950 -0.240 0.000 2.438 203 F HA 0.367 4.895 4.527 0.000 0.000 0.356 203 F C 0.920 176.613 175.800 -0.179 0.000 1.099 203 F CA -0.521 57.346 58.000 -0.223 0.000 1.185 203 F CB 0.269 39.081 39.000 -0.313 0.000 1.115 203 F HN -0.177 nan 8.300 nan 0.000 0.526 204 D N 2.722 123.150 120.400 0.046 0.000 2.542 204 D HA 0.261 4.901 4.640 -0.000 0.000 0.252 204 D C 0.051 176.362 176.300 0.017 0.000 1.222 204 D CA -0.410 53.589 54.000 -0.002 0.000 0.895 204 D CB 1.750 42.538 40.800 -0.019 0.000 1.207 204 D HN 0.328 nan 8.370 nan 0.000 0.558 205 V N 2.021 121.941 119.914 0.010 0.000 3.444 205 V HA 0.139 4.259 4.120 -0.000 0.000 0.308 205 V C 1.609 177.728 176.094 0.042 0.000 1.371 205 V CA 0.763 63.092 62.300 0.047 0.000 1.141 205 V CB -0.387 31.498 31.823 0.104 0.000 1.037 205 V HN 0.454 nan 8.190 nan 0.000 0.433 206 S N 1.118 116.830 115.700 0.020 0.000 2.399 206 S HA -0.096 4.374 4.470 -0.000 0.000 0.231 206 S C 1.597 176.209 174.600 0.020 0.000 1.022 206 S CA 1.006 59.216 58.200 0.017 0.000 0.983 206 S CB -0.364 62.838 63.200 0.004 0.000 0.803 206 S HN 0.580 nan 8.310 nan 0.000 0.480 207 K N 1.054 121.467 120.400 0.020 0.000 2.372 207 K HA 0.450 4.770 4.320 -0.000 0.000 0.200 207 K C -0.069 176.545 176.600 0.024 0.000 1.022 207 K CA -0.106 56.193 56.287 0.019 0.000 1.125 207 K CB -0.157 32.351 32.500 0.013 0.000 0.855 207 K HN 0.442 nan 8.250 nan 0.000 0.524 208 L N 1.032 122.276 121.223 0.034 0.000 2.312 208 L HA 0.270 4.610 4.340 -0.000 0.000 0.281 208 L C 0.536 177.427 176.870 0.034 0.000 1.070 208 L CA -0.209 54.654 54.840 0.037 0.000 0.805 208 L CB 0.976 43.067 42.059 0.054 0.000 1.174 208 L HN 0.100 nan 8.230 nan 0.000 0.434 209 N N 0.779 119.491 118.700 0.021 0.000 2.205 209 N HA 0.041 4.781 4.740 -0.000 0.000 0.201 209 N C -0.554 174.957 175.510 0.002 0.000 1.128 209 N CA -0.181 52.876 53.050 0.013 0.000 0.867 209 N CB 0.760 39.249 38.487 0.005 0.000 0.996 209 N HN 0.677 nan 8.380 nan 0.000 0.503 210 E N 0.191 120.394 120.200 0.004 0.000 2.433 210 E HA 0.438 4.788 4.350 -0.000 0.000 0.278 210 E C -1.426 175.176 176.600 0.004 0.000 0.976 210 E CA -0.842 55.551 56.400 -0.011 0.000 0.793 210 E CB 1.553 31.235 29.700 -0.030 0.000 1.311 210 E HN -0.125 nan 8.360 nan 0.000 0.460 211 L N 0.542 121.761 121.223 -0.007 0.000 2.319 211 L HA 0.545 4.885 4.340 -0.000 0.000 0.267 211 L C -2.268 174.588 176.870 -0.023 0.000 1.011 211 L CA -2.456 52.392 54.840 0.013 0.000 0.818 211 L CB 1.649 43.736 42.059 0.047 0.000 1.316 211 L HN 0.464 nan 8.230 nan 0.000 0.432 212 P HA 0.008 nan 4.420 nan 0.000 0.266 212 P C -1.169 176.082 177.300 -0.083 0.000 1.193 212 P CA 0.065 63.141 63.100 -0.040 0.000 0.770 212 P CB 0.320 32.019 31.700 -0.001 0.000 0.836 213 K N 1.436 121.722 120.400 -0.189 0.000 2.248 213 K HA 0.452 4.772 4.320 -0.000 0.000 0.281 213 K C -0.889 175.611 176.600 -0.168 0.000 1.054 213 K CA -0.570 55.495 56.287 -0.370 0.000 0.903 213 K CB 0.918 32.857 32.500 -0.934 0.000 1.077 213 K HN 0.151 nan 8.250 nan 0.000 0.474 214 V N 2.111 122.072 119.914 0.079 0.000 2.569 214 V HA 0.453 4.573 4.120 -0.000 0.000 0.301 214 V C 0.159 176.450 176.094 0.328 0.000 1.044 214 V CA -0.859 61.585 62.300 0.241 0.000 0.874 214 V CB 1.924 33.843 31.823 0.159 0.000 1.002 214 V HN 0.968 nan 8.190 nan 0.000 0.424 215 G N 3.957 112.945 108.800 0.313 0.000 2.644 215 G HA2 0.868 4.828 3.960 -0.000 0.000 0.307 215 G HA3 0.868 4.828 3.960 -0.000 0.000 0.307 215 G C -1.185 173.755 174.900 0.066 0.000 1.250 215 G CA -0.721 44.454 45.100 0.126 0.000 0.996 215 G HN 0.579 nan 8.290 nan 0.000 0.489 216 I N 0.315 120.909 120.570 0.041 0.000 2.498 216 I HA 0.448 4.618 4.170 -0.000 0.000 0.290 216 I C -0.260 175.887 176.117 0.050 0.000 1.032 216 I CA -1.120 60.215 61.300 0.058 0.000 1.073 216 I CB 2.187 40.242 38.000 0.092 0.000 1.251 216 I HN 0.392 nan 8.210 nan 0.000 0.426 217 V N 2.699 122.646 119.914 0.056 0.000 2.769 217 V HA 0.555 4.675 4.120 -0.000 0.000 0.312 217 V C -1.421 174.769 176.094 0.161 0.000 1.061 217 V CA -0.812 61.539 62.300 0.085 0.000 0.931 217 V CB 1.989 33.830 31.823 0.030 0.000 1.010 217 V HN 0.615 nan 8.190 nan 0.000 0.433 218 Y N 2.524 122.865 120.300 0.067 0.000 2.420 218 Y HA 0.654 5.204 4.550 0.000 0.000 0.334 218 Y C 0.018 176.018 175.900 0.167 0.000 1.094 218 Y CA -0.489 57.681 58.100 0.115 0.000 1.126 218 Y CB 2.112 40.656 38.460 0.138 0.000 1.217 218 Y HN 0.916 nan 8.280 nan 0.000 0.462 219 N N 3.139 121.765 118.700 -0.124 0.000 2.384 219 N HA 0.590 5.330 4.740 -0.000 0.000 0.301 219 N C -1.833 173.667 175.510 -0.018 0.000 1.133 219 N CA -0.394 52.585 53.050 -0.117 0.000 0.853 219 N CB 1.786 40.194 38.487 -0.132 0.000 1.241 219 N HN 0.530 nan 8.380 nan 0.000 0.502 220 Y N -2.212 118.033 120.300 -0.092 0.000 2.814 220 Y HA 0.628 5.179 4.550 0.001 0.000 0.348 220 Y C -1.274 174.562 175.900 -0.106 0.000 1.245 220 Y CA -1.911 56.151 58.100 -0.064 0.000 1.086 220 Y CB 0.138 38.614 38.460 0.026 0.000 1.373 220 Y HN 0.498 nan 8.280 nan 0.000 0.451 221 A N 1.574 124.412 122.820 0.030 0.000 2.546 221 A HA 0.287 4.607 4.320 -0.000 0.000 0.243 221 A C 0.604 178.010 177.584 -0.297 0.000 1.063 221 A CA 0.815 52.802 52.037 -0.083 0.000 0.757 221 A CB -1.042 17.981 19.000 0.038 0.000 0.991 221 A HN 1.182 nan 8.150 nan 0.000 0.503 222 N N -0.894 117.424 118.700 -0.637 0.000 2.747 222 N HA -0.157 4.583 4.740 -0.000 0.000 0.249 222 N C 0.133 175.072 175.510 -0.952 0.000 1.107 222 N CA 0.501 53.110 53.050 -0.735 0.000 0.707 222 N CB -1.154 37.217 38.487 -0.195 0.000 1.054 222 N HN 1.269 nan 8.380 nan 0.000 0.555 223 A N 0.059 121.938 122.820 -1.569 0.000 2.498 223 A HA 0.388 4.708 4.320 -0.000 0.000 0.239 223 A C 0.717 177.973 177.584 -0.546 0.000 1.068 223 A CA 0.510 51.734 52.037 -1.355 0.000 0.766 223 A CB 0.635 18.919 19.000 -1.195 0.000 1.003 223 A HN 0.423 nan 8.150 nan 0.000 0.497 224 S N 0.240 115.810 115.700 -0.216 0.000 2.548 224 S HA 0.238 4.708 4.470 -0.000 0.000 0.277 224 S C 0.854 175.448 174.600 -0.010 0.000 1.315 224 S CA -0.025 58.151 58.200 -0.040 0.000 1.050 224 S CB 0.379 63.604 63.200 0.042 0.000 0.918 224 S HN 0.724 nan 8.310 nan 0.000 0.497 225 D N 4.594 125.011 120.400 0.027 0.000 2.349 225 D HA -0.024 4.616 4.640 -0.000 0.000 0.224 225 D C 1.629 177.942 176.300 0.021 0.000 1.029 225 D CA 0.339 54.359 54.000 0.033 0.000 0.879 225 D CB -0.281 40.548 40.800 0.048 0.000 0.906 225 D HN 0.529 nan 8.370 nan 0.000 0.528 226 L N 0.112 121.348 121.223 0.021 0.000 2.012 226 L HA -0.101 4.239 4.340 -0.000 0.000 0.210 226 L C -0.229 176.641 176.870 0.001 0.000 1.073 226 L CA 1.571 56.418 54.840 0.013 0.000 0.748 226 L CB -1.655 40.413 42.059 0.016 0.000 0.891 226 L HN 0.085 nan 8.230 nan 0.000 0.431 227 P HA -0.212 nan 4.420 nan 0.000 0.215 227 P C 1.507 178.784 177.300 -0.038 0.000 1.157 227 P CA 1.933 65.025 63.100 -0.014 0.000 0.874 227 P CB -0.033 31.678 31.700 0.018 0.000 0.790 228 A N -0.143 122.665 122.820 -0.021 0.000 1.877 228 A HA -0.247 4.072 4.320 -0.000 0.000 0.216 228 A C 2.115 179.679 177.584 -0.033 0.000 1.186 228 A CA 1.975 53.992 52.037 -0.034 0.000 0.620 228 A CB -1.134 17.855 19.000 -0.020 0.000 0.822 228 A HN 0.135 nan 8.150 nan 0.000 0.443 229 K N -0.364 120.027 120.400 -0.015 0.000 2.057 229 K HA -0.084 4.236 4.320 -0.000 0.000 0.207 229 K C 2.309 178.897 176.600 -0.020 0.000 1.049 229 K CA 1.130 57.413 56.287 -0.007 0.000 0.931 229 K CB -0.358 32.144 32.500 0.004 0.000 0.714 229 K HN 0.451 nan 8.250 nan 0.000 0.440 230 A N 1.470 124.268 122.820 -0.036 0.000 1.908 230 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 230 A C 2.118 179.648 177.584 -0.091 0.000 1.181 230 A CA 1.360 53.367 52.037 -0.051 0.000 0.627 230 A CB -0.647 18.317 19.000 -0.060 0.000 0.818 230 A HN 0.165 nan 8.150 nan 0.000 0.445 231 L N -0.480 120.647 121.223 -0.160 0.000 2.056 231 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 231 L C 2.689 179.523 176.870 -0.061 0.000 1.078 231 L CA 1.343 56.011 54.840 -0.287 0.000 0.749 231 L CB -0.701 41.124 42.059 -0.389 0.000 0.901 231 L HN 0.422 nan 8.230 nan 0.000 0.433 232 V N -0.687 119.219 119.914 -0.013 0.000 2.295 232 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 232 V C 1.975 178.101 176.094 0.053 0.000 1.049 232 V CA 2.253 64.579 62.300 0.042 0.000 1.024 232 V CB -0.429 31.417 31.823 0.038 0.000 0.648 232 V HN 0.382 nan 8.190 nan 0.000 0.447 233 D N 1.001 121.420 120.400 0.032 0.000 2.218 233 D HA -0.042 4.598 4.640 -0.000 0.000 0.204 233 D C 2.023 178.358 176.300 0.057 0.000 0.976 233 D CA 1.715 55.738 54.000 0.037 0.000 0.853 233 D CB -0.301 40.512 40.800 0.023 0.000 0.939 233 D HN 0.658 nan 8.370 nan 0.000 0.481 234 A N -0.311 122.558 122.820 0.081 0.000 2.238 234 A HA 0.389 4.709 4.320 -0.000 0.000 0.208 234 A C 1.661 179.357 177.584 0.188 0.000 1.177 234 A CA 0.951 53.071 52.037 0.137 0.000 0.804 234 A CB -0.208 18.900 19.000 0.180 0.000 0.823 234 A HN 0.226 nan 8.150 nan 0.000 0.482 235 G N -1.923 106.976 108.800 0.165 0.000 2.160 235 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.244 235 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.244 235 G C -0.108 174.886 174.900 0.157 0.000 1.022 235 G CA 0.059 45.236 45.100 0.128 0.000 0.741 235 G HN 0.346 nan 8.290 nan 0.000 0.508 236 Y N 0.991 121.300 120.300 0.016 0.000 2.578 236 Y HA 0.161 4.711 4.550 -0.000 0.000 0.339 236 Y C 1.817 177.732 175.900 0.024 0.000 1.231 236 Y CA 0.251 58.362 58.100 0.018 0.000 1.461 236 Y CB 0.556 39.026 38.460 0.017 0.000 1.323 236 Y HN 0.222 nan 8.280 nan 0.000 0.590 237 D N 1.295 121.718 120.400 0.038 0.000 2.183 237 D HA 0.038 4.678 4.640 -0.000 0.000 0.203 237 D C 0.743 177.098 176.300 0.092 0.000 0.969 237 D CA 1.236 55.264 54.000 0.048 0.000 0.842 237 D CB 0.333 41.135 40.800 0.003 0.000 0.957 237 D HN 0.642 nan 8.370 nan 0.000 0.484 238 G N -0.140 108.740 108.800 0.134 0.000 2.704 238 G HA2 0.600 4.560 3.960 -0.000 0.000 0.293 238 G HA3 0.600 4.560 3.960 -0.000 0.000 0.293 238 G C -1.423 173.567 174.900 0.149 0.000 1.421 238 G CA -0.599 44.576 45.100 0.125 0.000 0.870 238 G HN -0.014 nan 8.290 nan 0.000 0.492 239 I N 0.646 121.266 120.570 0.082 0.000 2.533 239 I HA 0.384 4.554 4.170 -0.000 0.000 0.290 239 I C -0.574 175.544 176.117 0.003 0.000 1.056 239 I CA -1.115 60.213 61.300 0.046 0.000 1.057 239 I CB 2.506 40.506 38.000 0.001 0.000 1.240 239 I HN 0.146 nan 8.210 nan 0.000 0.423 240 V N 4.263 124.189 119.914 0.021 0.000 2.394 240 V HA 0.295 4.415 4.120 -0.000 0.000 0.282 240 V C 0.238 176.314 176.094 -0.030 0.000 1.031 240 V CA -0.425 61.875 62.300 -0.001 0.000 0.881 240 V CB 1.700 33.563 31.823 0.068 0.000 0.982 240 V HN 0.789 nan 8.190 nan 0.000 0.451 241 S N 4.369 120.012 115.700 -0.096 0.000 2.452 241 S HA 0.618 5.088 4.470 -0.000 0.000 0.284 241 S C 0.241 174.803 174.600 -0.064 0.000 1.171 241 S CA -0.358 57.782 58.200 -0.101 0.000 1.064 241 S CB 0.903 63.983 63.200 -0.200 0.000 0.967 241 S HN 1.064 nan 8.310 nan 0.000 0.484 242 A N 5.016 127.821 122.820 -0.025 0.000 2.666 242 A HA 0.593 4.913 4.320 -0.000 0.000 0.312 242 A C 0.882 178.369 177.584 -0.161 0.000 1.471 242 A CA -0.256 51.752 52.037 -0.048 0.000 1.134 242 A CB -0.736 18.298 19.000 0.057 0.000 1.129 242 A HN 1.005 nan 8.150 nan 0.000 0.539 243 G N 0.680 109.402 108.800 -0.130 0.000 2.616 243 G HA2 0.490 4.450 3.960 -0.000 0.000 0.268 243 G HA3 0.490 4.450 3.960 -0.000 0.000 0.268 243 G C 0.279 175.097 174.900 -0.137 0.000 1.213 243 G CA 0.162 45.185 45.100 -0.128 0.000 0.926 243 G HN 1.458 nan 8.290 nan 0.000 0.523 244 V N -0.804 119.053 119.914 -0.095 0.000 2.743 244 V HA 0.809 4.929 4.120 -0.000 0.000 0.301 244 V C 1.306 177.380 176.094 -0.034 0.000 1.057 244 V CA 0.317 62.574 62.300 -0.071 0.000 1.006 244 V CB 0.342 32.142 31.823 -0.040 0.000 1.024 244 V HN 2.215 nan 8.190 nan 0.000 0.473 245 G N 2.893 111.679 108.800 -0.022 0.000 2.634 245 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.309 245 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.309 245 G C 0.447 175.345 174.900 -0.004 0.000 1.265 245 G CA 0.771 45.867 45.100 -0.006 0.000 0.998 245 G HN 1.437 nan 8.290 nan 0.000 0.551 246 N N 2.821 121.524 118.700 0.006 0.000 3.178 246 N HA 0.420 5.160 4.740 -0.000 0.000 0.300 246 N C 1.321 176.837 175.510 0.010 0.000 1.242 246 N CA 1.476 54.533 53.050 0.012 0.000 1.192 246 N CB -0.955 37.545 38.487 0.021 0.000 1.463 246 N HN 2.020 nan 8.380 nan 0.000 0.539 247 G N 1.259 110.053 108.800 -0.009 0.000 2.198 247 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.260 247 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.260 247 G C -0.061 174.822 174.900 -0.028 0.000 1.025 247 G CA 0.138 45.219 45.100 -0.030 0.000 0.769 247 G HN 0.621 nan 8.290 nan 0.000 0.507 248 N N -1.117 117.580 118.700 -0.005 0.000 2.445 248 N HA 0.707 5.447 4.740 -0.000 0.000 0.264 248 N C -0.094 175.425 175.510 0.015 0.000 1.227 248 N CA -0.289 52.780 53.050 0.031 0.000 0.963 248 N CB 0.787 39.300 38.487 0.044 0.000 1.188 248 N HN 0.211 nan 8.380 nan 0.000 0.491 249 L N 1.090 122.362 121.223 0.081 0.000 2.381 249 L HA 0.349 4.689 4.340 -0.000 0.000 0.268 249 L C -0.767 176.174 176.870 0.118 0.000 0.997 249 L CA -0.823 54.058 54.840 0.068 0.000 0.818 249 L CB 1.050 43.127 42.059 0.029 0.000 1.310 249 L HN 0.475 nan 8.230 nan 0.000 0.416 250 Y N 1.897 122.173 120.300 -0.040 0.000 2.497 250 Y HA 0.003 4.553 4.550 0.000 0.000 0.334 250 Y C 1.543 177.443 175.900 0.001 0.000 1.199 250 Y CA -0.254 57.812 58.100 -0.057 0.000 1.425 250 Y CB 0.984 39.355 38.460 -0.150 0.000 1.291 250 Y HN 0.731 nan 8.280 nan 0.000 0.562 251 K N 0.829 120.776 120.400 -0.756 0.000 2.044 251 K HA -0.211 4.109 4.320 -0.000 0.000 0.210 251 K C 1.875 178.350 176.600 -0.208 0.000 1.049 251 K CA 2.245 58.260 56.287 -0.454 0.000 0.927 251 K CB -0.561 31.623 32.500 -0.527 0.000 0.713 251 K HN 0.544 nan 8.250 nan 0.000 0.443 252 S N 0.695 116.276 115.700 -0.198 0.000 2.368 252 S HA -0.083 4.387 4.470 -0.000 0.000 0.225 252 S C 2.059 176.710 174.600 0.086 0.000 1.030 252 S CA 1.313 59.534 58.200 0.036 0.000 0.999 252 S CB -0.269 63.034 63.200 0.171 0.000 0.844 252 S HN 0.222 nan 8.310 nan 0.000 0.459 253 V N 1.052 121.040 119.914 0.123 0.000 2.358 253 V HA -0.130 3.990 4.120 -0.000 0.000 0.246 253 V C 1.859 177.980 176.094 0.045 0.000 1.047 253 V CA 1.571 63.911 62.300 0.067 0.000 1.035 253 V CB -0.762 31.088 31.823 0.045 0.000 0.658 253 V HN 0.433 nan 8.190 nan 0.000 0.452 254 F N 1.726 121.634 119.950 -0.069 0.000 2.065 254 F HA -0.244 4.283 4.527 -0.000 0.000 0.298 254 F C 2.270 178.042 175.800 -0.047 0.000 1.112 254 F CA 2.203 60.157 58.000 -0.077 0.000 1.212 254 F CB -0.474 38.454 39.000 -0.120 0.000 0.975 254 F HN 0.229 nan 8.300 nan 0.000 0.476 255 D N -0.757 119.799 120.400 0.260 0.000 2.097 255 D HA -0.154 4.486 4.640 -0.000 0.000 0.195 255 D C 2.305 178.668 176.300 0.106 0.000 0.989 255 D CA 2.051 56.154 54.000 0.172 0.000 0.827 255 D CB -0.820 40.031 40.800 0.085 0.000 0.966 255 D HN 0.282 nan 8.370 nan 0.000 0.456 256 T N 1.277 115.873 114.554 0.071 0.000 2.746 256 T HA -0.075 4.275 4.350 -0.000 0.000 0.267 256 T C 2.204 176.927 174.700 0.039 0.000 1.039 256 T CA 0.639 62.766 62.100 0.046 0.000 1.142 256 T CB -0.228 68.658 68.868 0.031 0.000 0.866 256 T HN 0.127 nan 8.240 nan 0.000 0.444 257 L N 0.596 121.823 121.223 0.007 0.000 2.109 257 L HA 0.023 4.363 4.340 -0.000 0.000 0.207 257 L C 3.076 180.041 176.870 0.159 0.000 1.086 257 L CA 0.928 55.771 54.840 0.005 0.000 0.760 257 L CB -0.725 41.221 42.059 -0.190 0.000 0.910 257 L HN 0.231 nan 8.230 nan 0.000 0.437 258 A N -0.039 122.877 122.820 0.160 0.000 1.908 258 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 258 A C 2.373 180.026 177.584 0.115 0.000 1.181 258 A CA 2.465 54.575 52.037 0.122 0.000 0.627 258 A CB -0.911 18.106 19.000 0.028 0.000 0.818 258 A HN 0.368 nan 8.150 nan 0.000 0.445 259 T N 0.076 114.691 114.554 0.101 0.000 2.777 259 T HA 0.026 4.376 4.350 -0.000 0.000 0.266 259 T C 2.219 176.965 174.700 0.075 0.000 1.040 259 T CA 1.489 63.637 62.100 0.081 0.000 1.141 259 T CB -0.406 68.502 68.868 0.067 0.000 0.868 259 T HN 0.601 nan 8.240 nan 0.000 0.444 260 A N 1.478 124.346 122.820 0.079 0.000 1.902 260 A HA 0.177 4.497 4.320 -0.000 0.000 0.217 260 A C 2.646 180.283 177.584 0.088 0.000 1.181 260 A CA 1.756 53.837 52.037 0.074 0.000 0.623 260 A CB -1.098 17.940 19.000 0.063 0.000 0.818 260 A HN 0.494 nan 8.150 nan 0.000 0.443 261 A N -0.437 122.458 122.820 0.126 0.000 1.978 261 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 261 A C 2.124 179.753 177.584 0.075 0.000 1.170 261 A CA 1.832 53.947 52.037 0.129 0.000 0.636 261 A CB -0.385 18.739 19.000 0.205 0.000 0.810 261 A HN 0.513 nan 8.150 nan 0.000 0.448 262 K N -0.755 119.683 120.400 0.062 0.000 2.155 262 K HA -0.075 4.245 4.320 -0.000 0.000 0.203 262 K C 1.634 178.259 176.600 0.041 0.000 1.052 262 K CA 1.555 57.867 56.287 0.042 0.000 0.948 262 K CB -0.193 32.333 32.500 0.043 0.000 0.728 262 K HN 0.680 nan 8.250 nan 0.000 0.448 263 T N -2.770 111.813 114.554 0.048 0.000 3.235 263 T HA 0.232 4.582 4.350 -0.000 0.000 0.251 263 T C 1.007 175.735 174.700 0.046 0.000 1.060 263 T CA 0.443 62.569 62.100 0.042 0.000 0.949 263 T CB 0.483 69.375 68.868 0.041 0.000 1.020 263 T HN 0.332 nan 8.240 nan 0.000 0.564 264 G N 0.465 109.296 108.800 0.051 0.000 2.201 264 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.212 264 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.212 264 G C 0.143 175.080 174.900 0.061 0.000 0.994 264 G CA -0.193 44.938 45.100 0.051 0.000 0.644 264 G HN 0.661 nan 8.290 nan 0.000 0.508 265 T N 1.876 116.472 114.554 0.070 0.000 2.884 265 T HA 0.577 4.927 4.350 -0.000 0.000 0.298 265 T C 0.734 175.483 174.700 0.083 0.000 0.998 265 T CA 0.622 62.769 62.100 0.078 0.000 1.124 265 T CB 1.531 70.447 68.868 0.080 0.000 0.931 265 T HN 1.298 nan 8.240 nan 0.000 0.531 266 A N 3.341 126.209 122.820 0.080 0.000 2.409 266 A HA 0.544 4.864 4.320 -0.000 0.000 0.262 266 A C -0.171 177.449 177.584 0.059 0.000 1.113 266 A CA -0.472 51.612 52.037 0.077 0.000 0.790 266 A CB 0.238 19.286 19.000 0.080 0.000 1.046 266 A HN 0.679 nan 8.150 nan 0.000 0.496 267 V N 4.083 124.029 119.914 0.054 0.000 2.483 267 V HA 0.369 4.489 4.120 -0.000 0.000 0.297 267 V C -0.394 175.628 176.094 -0.120 0.000 1.027 267 V CA -0.462 61.816 62.300 -0.037 0.000 0.855 267 V CB 1.632 33.421 31.823 -0.056 0.000 0.995 267 V HN 0.658 nan 8.190 nan 0.000 0.424 268 V N 5.909 125.718 119.914 -0.175 0.000 2.459 268 V HA 0.496 4.616 4.120 -0.000 0.000 0.295 268 V C 0.212 176.154 176.094 -0.253 0.000 1.029 268 V CA -0.809 61.343 62.300 -0.247 0.000 0.874 268 V CB 1.929 33.596 31.823 -0.259 0.000 0.985 268 V HN 0.768 nan 8.190 nan 0.000 0.438 269 R N 2.711 123.053 120.500 -0.262 0.000 2.202 269 R HA 0.559 4.899 4.340 -0.000 0.000 0.334 269 R C 0.060 176.291 176.300 -0.116 0.000 1.036 269 R CA 0.026 55.993 56.100 -0.222 0.000 0.878 269 R CB 1.442 31.620 30.300 -0.202 0.000 1.067 269 R HN 0.758 nan 8.270 nan 0.000 0.457 270 S N 1.199 116.854 115.700 -0.075 0.000 2.894 270 S HA 0.586 5.056 4.470 -0.000 0.000 0.298 270 S C -0.928 173.656 174.600 -0.026 0.000 1.054 270 S CA -0.557 57.635 58.200 -0.013 0.000 0.903 270 S CB 1.797 65.018 63.200 0.036 0.000 1.356 270 S HN 0.443 nan 8.310 nan 0.000 0.626 271 S N -0.763 114.934 115.700 -0.005 0.000 2.536 271 S HA 0.379 4.848 4.470 -0.000 0.000 0.271 271 S C 0.399 174.990 174.600 -0.015 0.000 1.134 271 S CA -0.655 57.530 58.200 -0.026 0.000 0.897 271 S CB 1.258 64.452 63.200 -0.011 0.000 1.094 271 S HN 0.778 nan 8.310 nan 0.000 0.473 272 R N 2.083 122.543 120.500 -0.066 0.000 2.280 272 R HA 0.141 4.481 4.340 -0.000 0.000 0.207 272 R C 0.004 176.318 176.300 0.022 0.000 1.043 272 R CA 0.423 56.511 56.100 -0.020 0.000 1.006 272 R CB -0.603 29.576 30.300 -0.201 0.000 0.885 272 R HN 0.354 nan 8.270 nan 0.000 0.467 273 V N 4.077 123.991 119.914 0.001 0.000 2.521 273 V HA 0.061 4.181 4.120 -0.000 0.000 0.286 273 V C -1.102 175.004 176.094 0.020 0.000 1.034 273 V CA -1.203 61.104 62.300 0.011 0.000 1.045 273 V CB 1.390 33.214 31.823 0.001 0.000 0.974 273 V HN 0.234 nan 8.190 nan 0.000 0.480 274 P HA -0.009 nan 4.420 nan 0.000 0.225 274 P C 0.513 177.820 177.300 0.011 0.000 1.156 274 P CA 0.798 63.911 63.100 0.023 0.000 0.787 274 P CB 0.160 31.871 31.700 0.019 0.000 0.802 275 T N -4.109 110.445 114.554 0.001 0.000 2.906 275 T HA 0.657 5.007 4.350 -0.000 0.000 0.295 275 T C 0.003 174.692 174.700 -0.018 0.000 1.075 275 T CA -0.101 61.990 62.100 -0.014 0.000 1.005 275 T CB 2.102 70.954 68.868 -0.027 0.000 1.136 275 T HN 0.297 nan 8.240 nan 0.000 0.498 276 G N 0.123 108.903 108.800 -0.034 0.000 2.662 276 G HA2 0.455 4.415 3.960 -0.000 0.000 0.686 276 G HA3 0.455 4.415 3.960 -0.000 0.000 0.686 276 G C -0.221 174.679 174.900 0.001 0.000 1.271 276 G CA -0.348 44.735 45.100 -0.029 0.000 0.816 276 G HN 1.667 nan 8.290 nan 0.000 0.608 277 A N 0.318 123.147 122.820 0.015 0.000 2.316 277 A HA 0.818 5.138 4.320 -0.000 0.000 0.284 277 A C 0.785 178.393 177.584 0.040 0.000 1.115 277 A CA 0.624 52.688 52.037 0.045 0.000 0.812 277 A CB 0.676 19.715 19.000 0.064 0.000 1.064 277 A HN 1.595 nan 8.150 nan 0.000 0.489 278 T N 2.642 117.224 114.554 0.047 0.000 2.737 278 T HA 0.445 4.795 4.350 -0.000 0.000 0.296 278 T C 0.743 175.471 174.700 0.048 0.000 0.922 278 T CA 0.432 62.554 62.100 0.037 0.000 1.079 278 T CB 0.005 68.887 68.868 0.024 0.000 0.892 278 T HN 0.894 nan 8.240 nan 0.000 0.514 279 T N 1.860 116.441 114.554 0.045 0.000 2.948 279 T HA 0.523 4.873 4.350 -0.000 0.000 0.285 279 T C 0.082 174.815 174.700 0.056 0.000 1.019 279 T CA -1.152 60.980 62.100 0.053 0.000 1.013 279 T CB 1.111 70.008 68.868 0.049 0.000 1.117 279 T HN 0.500 nan 8.240 nan 0.000 0.533 280 Q N 0.082 119.918 119.800 0.059 0.000 2.308 280 Q HA 0.270 4.610 4.340 -0.000 0.000 0.207 280 Q C -0.421 175.614 176.000 0.058 0.000 1.035 280 Q CA -0.726 55.115 55.803 0.063 0.000 1.008 280 Q CB 0.249 29.022 28.738 0.059 0.000 1.168 280 Q HN 0.791 nan 8.270 nan 0.000 0.565 281 D N -1.511 118.925 120.400 0.060 0.000 2.907 281 D HA -0.208 4.432 4.640 -0.000 0.000 0.226 281 D C -0.258 176.072 176.300 0.050 0.000 1.141 281 D CA 1.068 55.099 54.000 0.051 0.000 0.779 281 D CB -1.270 39.555 40.800 0.041 0.000 1.095 281 D HN 0.587 nan 8.370 nan 0.000 0.430 282 A N 0.239 123.095 122.820 0.061 0.000 2.899 282 A HA 0.373 4.693 4.320 -0.000 0.000 0.209 282 A C 1.496 179.118 177.584 0.064 0.000 2.128 282 A CA 0.075 52.145 52.037 0.055 0.000 1.768 282 A CB 0.386 19.417 19.000 0.052 0.000 1.238 282 A HN 0.043 nan 8.150 nan 0.000 0.375 283 E N -0.743 119.504 120.200 0.077 0.000 2.431 283 E HA 0.239 4.589 4.350 -0.000 0.000 0.200 283 E C -0.854 175.825 176.600 0.132 0.000 0.995 283 E CA 0.001 56.450 56.400 0.082 0.000 0.915 283 E CB 0.857 30.597 29.700 0.066 0.000 0.930 283 E HN 0.220 nan 8.360 nan 0.000 0.496 284 V N 2.123 122.143 119.914 0.177 0.000 2.417 284 V HA 0.112 4.232 4.120 -0.000 0.000 0.291 284 V C -0.394 175.855 176.094 0.258 0.000 1.024 284 V CA -0.902 61.573 62.300 0.292 0.000 0.861 284 V CB 1.657 33.686 31.823 0.343 0.000 0.985 284 V HN 0.000 nan 8.190 nan 0.000 0.436 285 D N 3.488 124.065 120.400 0.295 0.000 2.453 285 D HA 0.109 4.749 4.640 -0.000 0.000 0.223 285 D C 0.854 177.255 176.300 0.168 0.000 1.183 285 D CA -0.038 54.061 54.000 0.164 0.000 0.933 285 D CB 0.820 41.660 40.800 0.066 0.000 1.038 285 D HN 0.510 nan 8.370 nan 0.000 0.513 286 D N 2.589 123.083 120.400 0.156 0.000 2.144 286 D HA -0.143 4.497 4.640 -0.000 0.000 0.200 286 D C 1.739 178.044 176.300 0.009 0.000 0.978 286 D CA 0.840 54.931 54.000 0.152 0.000 0.833 286 D CB 0.210 41.105 40.800 0.159 0.000 0.961 286 D HN 0.546 nan 8.370 nan 0.000 0.470 287 A N 1.252 124.063 122.820 -0.015 0.000 1.933 287 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 287 A C 2.105 179.603 177.584 -0.144 0.000 1.175 287 A CA 1.568 53.570 52.037 -0.058 0.000 0.628 287 A CB -0.439 18.538 19.000 -0.039 0.000 0.814 287 A HN 0.140 nan 8.150 nan 0.000 0.444 288 K N -1.711 118.545 120.400 -0.241 0.000 2.097 288 K HA -0.153 4.167 4.320 -0.000 0.000 0.205 288 K C 1.337 177.604 176.600 -0.555 0.000 1.050 288 K CA 1.646 57.673 56.287 -0.434 0.000 0.938 288 K CB -0.228 31.887 32.500 -0.641 0.000 0.718 288 K HN 0.572 nan 8.250 nan 0.000 0.442 289 Y N -0.745 119.363 120.300 -0.320 0.000 2.478 289 Y HA 0.247 4.797 4.550 0.000 0.000 0.261 289 Y C 1.283 176.863 175.900 -0.533 0.000 1.127 289 Y CA 0.362 58.115 58.100 -0.579 0.000 1.288 289 Y CB 0.757 38.484 38.460 -1.223 0.000 1.084 289 Y HN 0.289 nan 8.280 nan 0.000 0.530 290 G N -0.023 108.650 108.800 -0.211 0.000 2.160 290 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.244 290 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.244 290 G C -0.229 174.710 174.900 0.064 0.000 1.022 290 G CA -0.346 44.714 45.100 -0.066 0.000 0.741 290 G HN 0.087 nan 8.290 nan 0.000 0.508 291 F N -0.616 119.347 119.950 0.022 0.000 2.370 291 F HA 0.659 5.186 4.527 0.000 0.000 0.324 291 F C 0.829 176.594 175.800 -0.059 0.000 1.116 291 F CA -1.789 56.187 58.000 -0.039 0.000 1.123 291 F CB 1.556 40.521 39.000 -0.059 0.000 1.238 291 F HN -0.034 nan 8.300 nan 0.000 0.536 292 V N 1.799 121.762 119.914 0.082 0.000 2.459 292 V HA 0.689 4.809 4.120 -0.000 0.000 0.295 292 V C -0.093 175.909 176.094 -0.154 0.000 1.029 292 V CA -1.144 61.103 62.300 -0.089 0.000 0.874 292 V CB 1.359 33.025 31.823 -0.262 0.000 0.985 292 V HN 0.891 nan 8.190 nan 0.000 0.438 293 A N 2.986 125.751 122.820 -0.092 0.000 2.309 293 A HA 0.547 4.867 4.320 -0.000 0.000 0.298 293 A C 1.103 178.642 177.584 -0.076 0.000 1.165 293 A CA 0.213 52.212 52.037 -0.063 0.000 0.821 293 A CB 0.890 19.903 19.000 0.021 0.000 1.102 293 A HN 1.143 nan 8.150 nan 0.000 0.500 294 S N 2.345 118.025 115.700 -0.033 0.000 2.562 294 S HA 0.375 4.845 4.470 -0.000 0.000 0.221 294 S C 1.288 176.050 174.600 0.271 0.000 0.975 294 S CA 0.844 59.124 58.200 0.133 0.000 0.918 294 S CB -0.948 62.344 63.200 0.154 0.000 0.772 294 S HN 2.570 nan 8.310 nan 0.000 0.531 295 G N 1.839 110.737 108.800 0.163 0.000 2.566 295 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.280 295 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.280 295 G C 0.745 175.725 174.900 0.132 0.000 1.225 295 G CA 1.014 46.206 45.100 0.154 0.000 0.966 295 G HN 1.172 nan 8.290 nan 0.000 0.560 296 T N -0.363 114.270 114.554 0.132 0.000 3.160 296 T HA 0.394 4.744 4.350 -0.000 0.000 0.257 296 T C 1.306 176.050 174.700 0.073 0.000 1.147 296 T CA 0.860 63.018 62.100 0.097 0.000 1.064 296 T CB -0.283 68.658 68.868 0.123 0.000 0.949 296 T HN 0.626 nan 8.240 nan 0.000 0.526 297 L N 3.658 124.939 121.223 0.097 0.000 2.477 297 L HA 0.258 4.598 4.340 -0.000 0.000 0.272 297 L C 0.666 177.592 176.870 0.094 0.000 1.157 297 L CA -0.729 54.153 54.840 0.069 0.000 0.889 297 L CB -0.108 42.041 42.059 0.149 0.000 1.158 297 L HN 0.383 nan 8.230 nan 0.000 0.473 298 N N 4.595 123.332 118.700 0.063 0.000 2.381 298 N HA 0.204 4.944 4.740 -0.000 0.000 0.254 298 N C -2.179 173.398 175.510 0.112 0.000 1.264 298 N CA -1.769 51.328 53.050 0.077 0.000 0.942 298 N CB 0.072 38.598 38.487 0.065 0.000 1.190 298 N HN 0.125 nan 8.380 nan 0.000 0.495 299 P HA -0.211 nan 4.420 nan 0.000 0.216 299 P C 1.275 178.670 177.300 0.158 0.000 1.153 299 P CA 1.819 64.995 63.100 0.127 0.000 0.858 299 P CB 0.006 31.780 31.700 0.123 0.000 0.789 300 Q N 0.066 119.961 119.800 0.158 0.000 2.230 300 Q HA -0.099 4.240 4.340 -0.000 0.000 0.202 300 Q C 1.608 177.743 176.000 0.225 0.000 0.963 300 Q CA 1.494 57.410 55.803 0.189 0.000 0.866 300 Q CB -0.752 28.094 28.738 0.179 0.000 0.931 300 Q HN 0.296 nan 8.270 nan 0.000 0.452 301 K N 0.730 121.244 120.400 0.190 0.000 2.186 301 K HA 0.147 4.467 4.320 -0.000 0.000 0.202 301 K C 2.224 178.996 176.600 0.286 0.000 1.052 301 K CA 0.768 57.188 56.287 0.221 0.000 0.965 301 K CB -0.020 32.483 32.500 0.005 0.000 0.746 301 K HN 0.244 nan 8.250 nan 0.000 0.457 302 A N 2.031 125.013 122.820 0.269 0.000 1.933 302 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 302 A C 2.111 179.918 177.584 0.372 0.000 1.175 302 A CA 1.460 53.741 52.037 0.406 0.000 0.628 302 A CB -0.473 18.753 19.000 0.377 0.000 0.814 302 A HN 0.255 nan 8.150 nan 0.000 0.444 303 R N -0.261 120.406 120.500 0.277 0.000 2.096 303 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 303 R C 1.800 178.243 176.300 0.239 0.000 1.127 303 R CA 1.803 58.050 56.100 0.246 0.000 0.968 303 R CB -0.494 29.939 30.300 0.221 0.000 0.861 303 R HN 0.263 nan 8.270 nan 0.000 0.440 304 V N 1.422 121.488 119.914 0.252 0.000 2.261 304 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 304 V C 2.325 178.403 176.094 -0.027 0.000 1.047 304 V CA 1.702 64.107 62.300 0.174 0.000 1.015 304 V CB -0.563 31.335 31.823 0.125 0.000 0.642 304 V HN 0.346 nan 8.190 nan 0.000 0.446 305 L N -0.568 120.624 121.223 -0.052 0.000 2.056 305 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 305 L C 2.152 178.946 176.870 -0.127 0.000 1.078 305 L CA 1.750 56.414 54.840 -0.294 0.000 0.749 305 L CB -0.713 41.048 42.059 -0.496 0.000 0.901 305 L HN 0.281 nan 8.230 nan 0.000 0.433 306 L N -0.606 120.733 121.223 0.192 0.000 2.017 306 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 306 L C 2.514 179.450 176.870 0.110 0.000 1.073 306 L CA 1.766 56.776 54.840 0.282 0.000 0.745 306 L CB -0.713 41.539 42.059 0.322 0.000 0.894 306 L HN 0.411 nan 8.230 nan 0.000 0.432 307 Q N -0.844 119.002 119.800 0.078 0.000 2.112 307 Q HA -0.237 4.103 4.340 -0.000 0.000 0.206 307 Q C 2.285 178.258 176.000 -0.045 0.000 0.987 307 Q CA 2.088 57.918 55.803 0.045 0.000 0.858 307 Q CB -0.298 28.497 28.738 0.095 0.000 0.905 307 Q HN 0.535 nan 8.270 nan 0.000 0.420 308 L N -0.311 120.782 121.223 -0.216 0.000 2.109 308 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 308 L C 2.485 179.140 176.870 -0.359 0.000 1.086 308 L CA 0.659 55.213 54.840 -0.477 0.000 0.760 308 L CB -0.525 40.847 42.059 -1.145 0.000 0.910 308 L HN 0.198 nan 8.230 nan 0.000 0.437 309 A N 0.226 122.907 122.820 -0.231 0.000 1.940 309 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 309 A C 2.181 179.842 177.584 0.129 0.000 1.176 309 A CA 1.444 53.547 52.037 0.110 0.000 0.631 309 A CB -0.712 18.413 19.000 0.208 0.000 0.814 309 A HN 0.394 nan 8.150 nan 0.000 0.446 310 L N 0.145 121.414 121.223 0.078 0.000 2.465 310 L HA -0.098 4.242 4.340 -0.000 0.000 0.224 310 L C 2.608 179.519 176.870 0.068 0.000 1.145 310 L CA 1.402 56.289 54.840 0.078 0.000 0.834 310 L CB -0.512 41.586 42.059 0.064 0.000 0.944 310 L HN 0.668 nan 8.230 nan 0.000 0.451 311 T N -4.636 109.959 114.554 0.069 0.000 3.088 311 T HA -0.043 4.306 4.350 -0.000 0.000 0.259 311 T C 1.616 176.372 174.700 0.093 0.000 1.122 311 T CA 0.344 62.488 62.100 0.074 0.000 1.095 311 T CB 0.154 69.068 68.868 0.075 0.000 0.930 311 T HN 0.275 nan 8.240 nan 0.000 0.508 312 Q N 0.308 120.184 119.800 0.126 0.000 2.423 312 Q HA 0.284 4.624 4.340 -0.000 0.000 0.231 312 Q C 0.835 176.886 176.000 0.085 0.000 0.894 312 Q CA 0.622 56.490 55.803 0.108 0.000 0.938 312 Q CB 1.003 29.825 28.738 0.140 0.000 1.079 312 Q HN 0.563 nan 8.270 nan 0.000 0.552 313 T N -0.962 113.650 114.554 0.097 0.000 2.775 313 T HA 0.297 4.647 4.350 -0.000 0.000 0.320 313 T C -0.902 173.850 174.700 0.086 0.000 1.597 313 T CA -0.492 61.658 62.100 0.084 0.000 1.022 313 T CB 1.380 70.302 68.868 0.090 0.000 1.485 313 T HN -0.197 nan 8.240 nan 0.000 0.494 314 K N 0.987 121.430 120.400 0.072 0.000 2.438 314 K HA 0.171 4.491 4.320 -0.000 0.000 0.206 314 K C -0.474 176.167 176.600 0.068 0.000 1.081 314 K CA -0.237 56.092 56.287 0.070 0.000 1.053 314 K CB 0.604 33.137 32.500 0.055 0.000 0.908 314 K HN 0.602 nan 8.250 nan 0.000 0.556 315 D N 1.892 122.333 120.400 0.069 0.000 2.317 315 D HA 0.085 4.725 4.640 -0.000 0.000 0.252 315 D C -1.851 174.493 176.300 0.073 0.000 1.174 315 D CA -2.120 51.917 54.000 0.062 0.000 0.866 315 D CB 1.746 42.578 40.800 0.054 0.000 1.127 315 D HN -0.148 nan 8.370 nan 0.000 0.467 316 P HA -0.135 nan 4.420 nan 0.000 0.218 316 P C 1.126 178.468 177.300 0.069 0.000 1.148 316 P CA 1.079 64.220 63.100 0.067 0.000 0.822 316 P CB 0.297 32.031 31.700 0.056 0.000 0.784 317 Q N -0.583 119.252 119.800 0.059 0.000 2.124 317 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 317 Q C 2.345 178.394 176.000 0.083 0.000 0.977 317 Q CA 1.530 57.369 55.803 0.060 0.000 0.850 317 Q CB -0.405 28.360 28.738 0.044 0.000 0.901 317 Q HN 0.363 nan 8.270 nan 0.000 0.429 318 Q N -0.440 119.414 119.800 0.090 0.000 2.123 318 Q HA -0.084 4.256 4.340 -0.000 0.000 0.199 318 Q C 2.014 178.113 176.000 0.165 0.000 0.966 318 Q CA 0.939 56.809 55.803 0.111 0.000 0.845 318 Q CB 0.069 28.866 28.738 0.099 0.000 0.907 318 Q HN 0.443 nan 8.270 nan 0.000 0.439 319 I N 0.578 121.251 120.570 0.173 0.000 2.252 319 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 319 I C 2.538 178.841 176.117 0.311 0.000 1.102 319 I CA 0.971 62.426 61.300 0.258 0.000 1.385 319 I CB -0.178 37.946 38.000 0.206 0.000 1.064 319 I HN 0.186 nan 8.210 nan 0.000 0.414 320 Q N 1.005 120.914 119.800 0.181 0.000 2.077 320 Q HA -0.301 4.039 4.340 -0.000 0.000 0.206 320 Q C 2.132 178.268 176.000 0.225 0.000 0.989 320 Q CA 1.935 57.840 55.803 0.170 0.000 0.853 320 Q CB -0.305 28.491 28.738 0.096 0.000 0.907 320 Q HN 0.300 nan 8.270 nan 0.000 0.418 321 Q N -0.058 119.849 119.800 0.178 0.000 2.096 321 Q HA -0.100 4.240 4.340 -0.000 0.000 0.204 321 Q C 1.969 178.086 176.000 0.195 0.000 0.982 321 Q CA 1.823 57.716 55.803 0.150 0.000 0.850 321 Q CB -0.408 28.394 28.738 0.107 0.000 0.901 321 Q HN 0.604 nan 8.270 nan 0.000 0.422 322 I N -0.756 119.991 120.570 0.294 0.000 2.208 322 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 322 I C 1.534 177.867 176.117 0.360 0.000 1.097 322 I CA 0.997 62.545 61.300 0.414 0.000 1.363 322 I CB -0.243 38.027 38.000 0.450 0.000 1.051 322 I HN 0.146 nan 8.210 nan 0.000 0.413 323 F N 1.029 121.106 119.950 0.212 0.000 2.451 323 F HA -0.144 4.382 4.527 -0.000 0.000 0.299 323 F C 2.032 177.906 175.800 0.122 0.000 1.101 323 F CA 1.019 59.127 58.000 0.180 0.000 1.436 323 F CB -0.490 38.594 39.000 0.139 0.000 1.074 323 F HN 0.147 nan 8.300 nan 0.000 0.553 324 N N -0.614 118.220 118.700 0.223 0.000 2.422 324 N HA -0.026 4.714 4.740 -0.000 0.000 0.181 324 N C 1.342 176.841 175.510 -0.018 0.000 1.080 324 N CA 0.587 53.698 53.050 0.101 0.000 0.893 324 N CB -0.021 38.516 38.487 0.083 0.000 0.973 324 N HN 0.433 nan 8.380 nan 0.000 0.456 325 Q N -1.412 118.321 119.800 -0.111 0.000 2.322 325 Q HA 0.179 4.519 4.340 -0.000 0.000 0.250 325 Q C -0.291 175.355 176.000 -0.591 0.000 0.853 325 Q CA 0.264 55.819 55.803 -0.415 0.000 0.951 325 Q CB 0.859 29.183 28.738 -0.691 0.000 1.114 325 Q HN 0.246 nan 8.270 nan 0.000 0.523 326 Y N 0.000 120.324 120.300 0.040 0.000 2.660 326 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 326 Y CA 0.000 58.139 58.100 0.066 0.000 1.940 326 Y CB 0.000 38.516 38.460 0.093 0.000 1.050 326 Y HN 0.000 nan 8.280 nan 0.000 0.758