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 1zw2_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 T 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 0.000 176.222 176.300 -0.131 0.000 1.140 0 M CA 0.000 55.238 55.300 -0.104 0.000 0.988 0 M CB 0.000 32.567 32.600 -0.056 0.000 1.302 1 P HA 0.450 nan 4.420 nan 0.000 0.274 1 P C -0.386 176.760 177.300 -0.256 0.000 1.237 1 P CA -0.362 62.654 63.100 -0.140 0.000 0.793 1 P CB 0.640 32.282 31.700 -0.097 0.000 0.977 2 V N 1.851 121.689 119.914 -0.127 0.000 2.673 2 V HA -0.034 4.084 4.120 -0.003 0.000 0.303 2 V C 0.508 176.552 176.094 -0.083 0.000 1.046 2 V CA 0.104 62.336 62.300 -0.114 0.000 1.126 2 V CB -0.860 30.924 31.823 -0.066 0.000 0.934 2 V HN 0.354 nan 8.190 nan 0.000 0.487 3 F N 4.165 124.184 119.950 0.114 0.000 2.572 3 F HA 0.114 4.641 4.527 -0.000 0.000 0.370 3 F C 1.492 177.425 175.800 0.222 0.000 1.103 3 F CA 0.477 58.571 58.000 0.157 0.000 1.286 3 F CB 0.169 39.231 39.000 0.103 0.000 1.105 3 F HN 0.777 nan 8.300 nan 0.000 0.583 4 H N -0.943 118.304 119.070 0.295 0.000 2.563 4 H HA 0.197 4.751 4.556 -0.004 0.000 0.264 4 H C 0.404 175.867 175.328 0.224 0.000 0.957 4 H CA 0.433 56.644 56.048 0.271 0.000 1.173 4 H CB 0.183 30.055 29.762 0.184 0.000 1.420 4 H HN 0.512 nan 8.280 nan 0.000 0.551 5 T N -2.631 111.831 114.554 -0.152 0.000 2.930 5 T HA 0.349 4.697 4.350 -0.003 0.000 0.290 5 T C 0.815 175.518 174.700 0.005 0.000 1.052 5 T CA -1.135 60.880 62.100 -0.142 0.000 1.017 5 T CB 2.525 71.271 68.868 -0.203 0.000 1.137 5 T HN 0.265 nan 8.240 nan 0.000 0.511 6 R N 0.066 120.563 120.500 -0.004 0.000 2.115 6 R HA -0.026 4.312 4.340 -0.003 0.000 0.230 6 R C 2.304 178.601 176.300 -0.006 0.000 1.111 6 R CA 1.665 57.770 56.100 0.008 0.000 0.976 6 R CB -0.787 29.514 30.300 0.002 0.000 0.870 6 R HN 0.746 nan 8.270 nan 0.000 0.445 7 T N 1.549 116.094 114.554 -0.014 0.000 2.674 7 T HA -0.097 4.252 4.350 -0.003 0.000 0.265 7 T C 1.949 176.619 174.700 -0.051 0.000 1.039 7 T CA 1.178 63.262 62.100 -0.027 0.000 1.150 7 T CB -0.168 68.689 68.868 -0.017 0.000 0.864 7 T HN 0.129 nan 8.240 nan 0.000 0.427 8 I N 0.956 121.509 120.570 -0.030 0.000 2.163 8 I HA -0.205 3.964 4.170 -0.003 0.000 0.243 8 I C 2.811 178.788 176.117 -0.233 0.000 1.085 8 I CA 1.519 62.775 61.300 -0.073 0.000 1.347 8 I CB -0.401 37.650 38.000 0.085 0.000 1.044 8 I HN 0.364 nan 8.210 nan 0.000 0.408 9 E N 0.951 121.103 120.200 -0.080 0.000 2.085 9 E HA -0.252 4.097 4.350 -0.003 0.000 0.194 9 E C 2.205 178.728 176.600 -0.129 0.000 0.994 9 E CA 1.853 58.215 56.400 -0.063 0.000 0.801 9 E CB 0.032 29.806 29.700 0.124 0.000 0.743 9 E HN 0.539 nan 8.360 nan 0.000 0.453 10 S N -0.323 115.324 115.700 -0.088 0.000 2.481 10 S HA -0.059 4.410 4.470 -0.003 0.000 0.231 10 S C 1.871 176.405 174.600 -0.108 0.000 0.996 10 S CA 0.555 58.710 58.200 -0.075 0.000 0.942 10 S CB -0.242 62.929 63.200 -0.047 0.000 0.768 10 S HN 0.286 nan 8.310 nan 0.000 0.520 11 I N -0.102 120.369 120.570 -0.165 0.000 2.385 11 I HA 0.062 4.230 4.170 -0.003 0.000 0.244 11 I C 1.722 177.710 176.117 -0.215 0.000 1.089 11 I CA 0.593 61.794 61.300 -0.165 0.000 1.410 11 I CB -0.078 37.829 38.000 -0.154 0.000 1.117 11 I HN 0.261 nan 8.210 nan 0.000 0.429 12 L N 0.154 121.132 121.223 -0.409 0.000 2.416 12 L HA 0.035 4.373 4.340 -0.003 0.000 0.216 12 L C 2.204 178.883 176.870 -0.318 0.000 1.098 12 L CA 1.183 55.735 54.840 -0.480 0.000 0.840 12 L CB -0.753 40.703 42.059 -1.004 0.000 0.981 12 L HN 0.107 nan 8.230 nan 0.000 0.462 13 E N 0.492 120.533 120.200 -0.264 0.000 2.077 13 E HA -0.142 4.206 4.350 -0.003 0.000 0.193 13 E C -0.595 176.031 176.600 0.044 0.000 0.989 13 E CA 1.406 57.830 56.400 0.039 0.000 0.800 13 E CB -0.970 28.772 29.700 0.070 0.000 0.746 13 E HN 0.231 nan 8.360 nan 0.000 0.452 14 P HA -0.156 nan 4.420 nan 0.000 0.215 14 P C 1.373 178.688 177.300 0.024 0.000 1.153 14 P CA 1.338 64.443 63.100 0.008 0.000 0.853 14 P CB 0.012 31.704 31.700 -0.013 0.000 0.788 15 V N 0.045 119.967 119.914 0.012 0.000 2.358 15 V HA -0.211 3.907 4.120 -0.003 0.000 0.246 15 V C 2.491 178.628 176.094 0.071 0.000 1.047 15 V CA 2.076 64.395 62.300 0.032 0.000 1.035 15 V CB -1.864 29.966 31.823 0.012 0.000 0.658 15 V HN 0.094 nan 8.190 nan 0.000 0.452 16 A N 0.002 122.888 122.820 0.109 0.000 1.933 16 A HA -0.289 4.029 4.320 -0.003 0.000 0.218 16 A C 2.213 179.862 177.584 0.108 0.000 1.175 16 A CA 2.188 54.313 52.037 0.146 0.000 0.628 16 A CB -0.526 18.624 19.000 0.251 0.000 0.814 16 A HN 0.542 nan 8.150 nan 0.000 0.444 17 Q N 0.081 119.938 119.800 0.094 0.000 2.079 17 Q HA -0.170 4.168 4.340 -0.003 0.000 0.200 17 Q C 2.110 178.163 176.000 0.087 0.000 0.974 17 Q CA 2.189 58.036 55.803 0.073 0.000 0.840 17 Q CB -0.471 28.297 28.738 0.050 0.000 0.898 17 Q HN 0.738 nan 8.270 nan 0.000 0.430 18 Q N -0.231 119.622 119.800 0.088 0.000 2.084 18 Q HA -0.126 4.212 4.340 -0.003 0.000 0.202 18 Q C 2.286 178.355 176.000 0.115 0.000 0.978 18 Q CA 1.485 57.355 55.803 0.112 0.000 0.844 18 Q CB -0.193 28.593 28.738 0.080 0.000 0.898 18 Q HN 0.458 nan 8.270 nan 0.000 0.426 19 I N 0.997 121.621 120.570 0.092 0.000 2.163 19 I HA -0.289 3.879 4.170 -0.003 0.000 0.243 19 I C 2.349 178.521 176.117 0.092 0.000 1.085 19 I CA 1.079 62.429 61.300 0.084 0.000 1.347 19 I CB -0.171 37.876 38.000 0.077 0.000 1.044 19 I HN 0.092 nan 8.210 nan 0.000 0.408 20 S N -0.956 114.802 115.700 0.098 0.000 2.370 20 S HA -0.290 4.178 4.470 -0.003 0.000 0.226 20 S C 1.961 176.643 174.600 0.136 0.000 1.033 20 S CA 1.357 59.614 58.200 0.095 0.000 1.011 20 S CB -0.605 62.641 63.200 0.077 0.000 0.852 20 S HN 0.551 nan 8.310 nan 0.000 0.457 21 H N 0.237 119.321 119.070 0.024 0.000 2.387 21 H HA -0.046 4.508 4.556 -0.003 0.000 0.299 21 H C 2.269 177.605 175.328 0.013 0.000 1.090 21 H CA 1.236 57.291 56.048 0.012 0.000 1.332 21 H CB -0.113 29.655 29.762 0.011 0.000 1.386 21 H HN 0.249 nan 8.280 nan 0.000 0.516 22 L N 0.762 122.003 121.223 0.031 0.000 2.046 22 L HA -0.144 4.194 4.340 -0.003 0.000 0.208 22 L C 2.272 179.176 176.870 0.057 0.000 1.077 22 L CA 1.152 55.998 54.840 0.010 0.000 0.747 22 L CB -0.625 41.473 42.059 0.064 0.000 0.896 22 L HN 0.118 nan 8.230 nan 0.000 0.432 23 V N -0.323 119.631 119.914 0.067 0.000 2.358 23 V HA -0.262 3.856 4.120 -0.003 0.000 0.246 23 V C 2.532 178.652 176.094 0.044 0.000 1.047 23 V CA 1.412 63.752 62.300 0.066 0.000 1.035 23 V CB -0.627 31.233 31.823 0.061 0.000 0.658 23 V HN 0.367 nan 8.190 nan 0.000 0.452 24 I N -0.554 120.041 120.570 0.042 0.000 2.315 24 I HA -0.241 3.928 4.170 -0.003 0.000 0.251 24 I C 1.824 177.930 176.117 -0.018 0.000 1.125 24 I CA 1.789 63.110 61.300 0.035 0.000 1.392 24 I CB -0.843 37.212 38.000 0.092 0.000 1.065 24 I HN 0.349 nan 8.210 nan 0.000 0.424 25 M N -1.109 118.433 119.600 -0.098 0.000 2.288 25 M HA 0.093 4.571 4.480 -0.003 0.000 0.209 25 M C 1.731 177.961 176.300 -0.117 0.000 0.987 25 M CA 0.141 55.308 55.300 -0.222 0.000 1.835 25 M CB -0.660 31.602 32.600 -0.563 0.000 1.092 25 M HN 0.047 nan 8.290 nan 0.000 0.887 26 H N -0.343 118.716 119.070 -0.017 0.000 1.452 26 H HA -0.272 4.282 4.556 -0.002 0.000 0.090 26 H C 0.591 175.919 175.328 -0.000 0.000 1.102 26 H CA 1.672 57.714 56.048 -0.010 0.000 1.901 26 H CB -0.918 28.832 29.762 -0.020 0.000 2.257 26 H HN 0.520 nan 8.280 nan 0.000 0.961 27 E N 1.426 121.713 120.200 0.145 0.000 3.056 27 E HA -0.045 4.303 4.350 -0.003 0.000 0.275 27 E C 0.071 176.698 176.600 0.046 0.000 1.468 27 E CA 0.518 56.963 56.400 0.074 0.000 1.219 27 E CB 0.163 29.895 29.700 0.053 0.000 1.119 27 E HN 0.523 nan 8.360 nan 0.000 0.710 28 E N -1.170 119.051 120.200 0.035 0.000 2.228 28 E HA -0.275 4.073 4.350 -0.003 0.000 0.213 28 E C 0.604 177.218 176.600 0.023 0.000 1.282 28 E CA 0.211 56.627 56.400 0.025 0.000 0.707 28 E CB -2.350 27.364 29.700 0.023 0.000 1.150 28 E HN 0.915 nan 8.360 nan 0.000 0.362 29 G N -0.194 108.621 108.800 0.025 0.000 2.216 29 G HA2 -0.480 3.479 3.960 -0.003 0.000 0.269 29 G HA3 -0.480 3.479 3.960 -0.003 0.000 0.269 29 G C 0.671 175.585 174.900 0.022 0.000 0.981 29 G CA 1.452 46.566 45.100 0.022 0.000 0.658 29 G HN 0.604 nan 8.290 nan 0.000 0.539 30 E N -0.634 119.578 120.200 0.021 0.000 2.110 30 E HA 0.265 4.613 4.350 -0.003 0.000 0.220 30 E C 1.156 177.763 176.600 0.011 0.000 0.893 30 E CA 0.473 56.879 56.400 0.011 0.000 1.027 30 E CB 0.025 29.724 29.700 -0.001 0.000 1.017 30 E HN 0.259 nan 8.360 nan 0.000 0.522 31 V N 2.919 122.829 119.914 -0.007 0.000 2.242 31 V HA 0.069 4.187 4.120 -0.003 0.000 0.242 31 V C -1.037 175.093 176.094 0.059 0.000 1.240 31 V CA 0.258 62.554 62.300 -0.007 0.000 1.211 31 V CB -0.532 31.235 31.823 -0.093 0.000 1.338 31 V HN 0.291 nan 8.190 nan 0.000 0.499 32 D N 3.128 123.566 120.400 0.064 0.000 2.308 32 D HA 0.522 5.161 4.640 -0.003 0.000 0.251 32 D C 1.044 177.409 176.300 0.109 0.000 1.127 32 D CA 1.116 55.168 54.000 0.087 0.000 0.876 32 D CB 1.316 42.152 40.800 0.059 0.000 1.176 32 D HN 0.646 nan 8.370 nan 0.000 0.446 33 G N 1.887 110.784 108.800 0.162 0.000 2.171 33 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.238 33 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.238 33 G C 1.213 176.288 174.900 0.291 0.000 1.039 33 G CA 0.491 45.742 45.100 0.252 0.000 0.759 33 G HN 0.440 nan 8.290 nan 0.000 0.501 34 K N 0.354 120.865 120.400 0.184 0.000 1.975 34 K HA 0.547 4.866 4.320 -0.003 0.000 0.210 34 K C 1.230 177.791 176.600 -0.065 0.000 1.041 34 K CA 2.468 58.813 56.287 0.098 0.000 0.942 34 K CB -0.343 32.244 32.500 0.145 0.000 0.729 34 K HN 2.093 nan 8.250 nan 0.000 0.439 35 A N -0.319 122.345 122.820 -0.261 0.000 2.412 35 A HA 0.068 4.386 4.320 -0.003 0.000 0.677 35 A C -0.661 176.772 177.584 -0.252 0.000 0.150 35 A CA -0.238 51.465 52.037 -0.557 0.000 0.087 35 A CB -1.994 16.626 19.000 -0.633 0.000 3.918 35 A HN 0.198 nan 8.150 nan 0.000 0.543 36 I N 4.646 125.075 120.570 -0.235 0.000 2.365 36 I HA 0.400 4.569 4.170 -0.003 0.000 0.291 36 I C -0.948 175.097 176.117 -0.120 0.000 1.004 36 I CA -1.835 59.380 61.300 -0.141 0.000 1.311 36 I CB 1.059 38.955 38.000 -0.173 0.000 1.401 36 I HN 0.581 nan 8.210 nan 0.000 0.491 37 P HA 0.024 nan 4.420 nan 0.000 0.288 37 P C -0.832 176.440 177.300 -0.047 0.000 1.291 37 P CA -0.312 62.754 63.100 -0.057 0.000 0.766 37 P CB 0.459 32.137 31.700 -0.037 0.000 1.242 38 D N -0.578 119.802 120.400 -0.033 0.000 2.343 38 D HA 0.115 4.753 4.640 -0.003 0.000 0.255 38 D C 0.376 176.662 176.300 -0.022 0.000 1.187 38 D CA 0.141 54.126 54.000 -0.025 0.000 0.875 38 D CB -0.187 40.603 40.800 -0.018 0.000 1.136 38 D HN 0.174 nan 8.370 nan 0.000 0.469 39 L N 3.164 124.373 121.223 -0.022 0.000 2.857 39 L HA 0.097 4.435 4.340 -0.003 0.000 0.249 39 L C 1.773 178.632 176.870 -0.018 0.000 1.172 39 L CA -0.107 54.721 54.840 -0.020 0.000 0.980 39 L CB 0.155 42.200 42.059 -0.024 0.000 1.299 39 L HN 0.406 nan 8.230 nan 0.000 0.535 40 T N 0.514 115.058 114.554 -0.016 0.000 2.652 40 T HA -0.225 4.123 4.350 -0.003 0.000 0.267 40 T C 2.165 176.856 174.700 -0.015 0.000 1.039 40 T CA 1.574 63.664 62.100 -0.016 0.000 1.153 40 T CB -0.090 68.770 68.868 -0.013 0.000 0.863 40 T HN 0.452 nan 8.240 nan 0.000 0.428 41 A N 2.942 125.754 122.820 -0.014 0.000 1.859 41 A HA -0.159 4.159 4.320 -0.003 0.000 0.218 41 A C 0.501 178.076 177.584 -0.013 0.000 1.242 41 A CA 2.141 54.170 52.037 -0.013 0.000 0.661 41 A CB -1.872 17.121 19.000 -0.011 0.000 0.842 41 A HN 0.451 nan 8.150 nan 0.000 0.455 42 P HA -0.062 nan 4.420 nan 0.000 0.220 42 P C 1.528 178.819 177.300 -0.014 0.000 1.148 42 P CA 1.436 64.529 63.100 -0.012 0.000 0.803 42 P CB -0.244 31.451 31.700 -0.009 0.000 0.782 43 V N 0.458 120.362 119.914 -0.016 0.000 2.453 43 V HA -0.152 3.966 4.120 -0.003 0.000 0.247 43 V C 2.549 178.631 176.094 -0.022 0.000 1.048 43 V CA 2.169 64.457 62.300 -0.020 0.000 1.049 43 V CB -1.369 30.440 31.823 -0.024 0.000 0.672 43 V HN 0.168 nan 8.190 nan 0.000 0.457 44 S N 0.851 116.539 115.700 -0.020 0.000 2.402 44 S HA -0.113 4.355 4.470 -0.003 0.000 0.229 44 S C 2.183 176.770 174.600 -0.020 0.000 1.021 44 S CA 1.232 59.420 58.200 -0.021 0.000 0.974 44 S CB -0.404 62.784 63.200 -0.019 0.000 0.800 44 S HN 0.630 nan 8.310 nan 0.000 0.484 45 A N 1.316 124.125 122.820 -0.018 0.000 1.930 45 A HA 0.032 4.351 4.320 -0.003 0.000 0.217 45 A C 2.323 179.895 177.584 -0.019 0.000 1.175 45 A CA 1.167 53.193 52.037 -0.018 0.000 0.627 45 A CB -0.831 18.160 19.000 -0.016 0.000 0.815 45 A HN 0.338 nan 8.150 nan 0.000 0.443 46 V N 0.050 119.954 119.914 -0.018 0.000 2.343 46 V HA -0.313 3.805 4.120 -0.003 0.000 0.247 46 V C 2.719 178.800 176.094 -0.022 0.000 1.051 46 V CA 2.342 64.631 62.300 -0.018 0.000 1.036 46 V CB -0.728 31.086 31.823 -0.015 0.000 0.654 46 V HN 0.790 nan 8.190 nan 0.000 0.451 47 Q N -0.106 119.679 119.800 -0.024 0.000 2.084 47 Q HA -0.195 4.144 4.340 -0.003 0.000 0.202 47 Q C 2.242 178.224 176.000 -0.030 0.000 0.978 47 Q CA 1.951 57.737 55.803 -0.028 0.000 0.844 47 Q CB -0.304 28.417 28.738 -0.029 0.000 0.898 47 Q HN 0.625 nan 8.270 nan 0.000 0.426 48 A N 0.537 123.340 122.820 -0.029 0.000 1.933 48 A HA -0.104 4.215 4.320 -0.003 0.000 0.218 48 A C 2.219 179.782 177.584 -0.034 0.000 1.175 48 A CA 1.629 53.648 52.037 -0.031 0.000 0.628 48 A CB -0.852 18.133 19.000 -0.027 0.000 0.814 48 A HN 0.557 nan 8.150 nan 0.000 0.444 49 A N -0.774 122.027 122.820 -0.031 0.000 1.968 49 A HA 0.110 4.428 4.320 -0.003 0.000 0.217 49 A C 2.182 179.743 177.584 -0.038 0.000 1.169 49 A CA 1.453 53.470 52.037 -0.033 0.000 0.638 49 A CB -0.699 18.285 19.000 -0.028 0.000 0.812 49 A HN 0.324 nan 8.150 nan 0.000 0.446 50 V N -0.170 119.723 119.914 -0.034 0.000 2.295 50 V HA -0.223 3.895 4.120 -0.003 0.000 0.246 50 V C 2.801 178.858 176.094 -0.062 0.000 1.049 50 V CA 2.305 64.583 62.300 -0.036 0.000 1.024 50 V CB -0.770 31.037 31.823 -0.026 0.000 0.648 50 V HN 0.561 nan 8.190 nan 0.000 0.447 51 S N -0.027 115.637 115.700 -0.061 0.000 2.359 51 S HA -0.279 4.189 4.470 -0.003 0.000 0.223 51 S C 1.981 176.526 174.600 -0.091 0.000 1.039 51 S CA 2.050 60.205 58.200 -0.076 0.000 1.042 51 S CB -0.661 62.504 63.200 -0.058 0.000 0.915 51 S HN 0.704 nan 8.310 nan 0.000 0.439 52 N N 0.695 119.352 118.700 -0.073 0.000 2.120 52 N HA -0.130 4.608 4.740 -0.003 0.000 0.188 52 N C 1.916 177.371 175.510 -0.091 0.000 1.024 52 N CA 1.162 54.169 53.050 -0.073 0.000 0.852 52 N CB -0.186 38.268 38.487 -0.055 0.000 1.003 52 N HN 0.240 nan 8.380 nan 0.000 0.424 53 L N 1.278 122.448 121.223 -0.088 0.000 2.017 53 L HA -0.105 4.233 4.340 -0.003 0.000 0.208 53 L C 2.244 179.008 176.870 -0.176 0.000 1.073 53 L CA 1.293 56.081 54.840 -0.086 0.000 0.745 53 L CB -0.591 41.442 42.059 -0.042 0.000 0.894 53 L HN -0.036 nan 8.230 nan 0.000 0.432 54 V N -0.100 119.652 119.914 -0.270 0.000 2.427 54 V HA -0.251 3.867 4.120 -0.003 0.000 0.248 54 V C 2.740 178.557 176.094 -0.461 0.000 1.051 54 V CA 1.923 63.877 62.300 -0.575 0.000 1.048 54 V CB -0.792 30.767 31.823 -0.440 0.000 0.666 54 V HN 0.513 nan 8.190 nan 0.000 0.456 55 R N 0.145 120.499 120.500 -0.242 0.000 2.070 55 R HA -0.151 4.187 4.340 -0.003 0.000 0.232 55 R C 2.282 178.510 176.300 -0.120 0.000 1.138 55 R CA 2.075 58.081 56.100 -0.156 0.000 0.936 55 R CB -0.471 29.770 30.300 -0.099 0.000 0.839 55 R HN 0.361 nan 8.270 nan 0.000 0.429 56 V N 0.594 120.452 119.914 -0.094 0.000 2.392 56 V HA -0.202 3.916 4.120 -0.003 0.000 0.249 56 V C 2.405 178.503 176.094 0.008 0.000 1.059 56 V CA 2.098 64.374 62.300 -0.040 0.000 1.051 56 V CB -0.952 30.846 31.823 -0.041 0.000 0.658 56 V HN 0.715 nan 8.190 nan 0.000 0.455 57 G N -0.554 108.233 108.800 -0.023 0.000 2.402 57 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.216 57 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.216 57 G C 1.646 176.701 174.900 0.258 0.000 1.162 57 G CA 0.544 45.761 45.100 0.195 0.000 0.777 57 G HN 0.468 nan 8.290 nan 0.000 0.539 58 K N 0.290 120.674 120.400 -0.027 0.000 2.217 58 K HA 0.020 4.338 4.320 -0.003 0.000 0.202 58 K C 2.317 178.962 176.600 0.075 0.000 1.051 58 K CA 0.724 57.053 56.287 0.071 0.000 0.952 58 K CB 0.000 32.467 32.500 -0.056 0.000 0.736 58 K HN 0.404 nan 8.250 nan 0.000 0.453 59 E N 0.195 120.421 120.200 0.044 0.000 2.072 59 E HA -0.119 4.230 4.350 -0.003 0.000 0.191 59 E C 1.870 178.520 176.600 0.083 0.000 0.985 59 E CA 1.300 57.730 56.400 0.050 0.000 0.801 59 E CB -0.010 29.708 29.700 0.030 0.000 0.750 59 E HN 0.198 nan 8.360 nan 0.000 0.452 60 T N 0.907 115.536 114.554 0.126 0.000 2.720 60 T HA -0.141 4.207 4.350 -0.003 0.000 0.268 60 T C 2.068 176.841 174.700 0.121 0.000 1.037 60 T CA 1.008 63.200 62.100 0.153 0.000 1.144 60 T CB -0.192 68.829 68.868 0.254 0.000 0.864 60 T HN -0.026 nan 8.240 nan 0.000 0.444 61 V N 2.370 122.371 119.914 0.145 0.000 2.307 61 V HA -0.196 3.923 4.120 -0.003 0.000 0.245 61 V C 2.599 178.736 176.094 0.071 0.000 1.045 61 V CA 2.073 64.440 62.300 0.112 0.000 1.024 61 V CB -0.726 31.193 31.823 0.160 0.000 0.651 61 V HN 0.690 nan 8.190 nan 0.000 0.449 62 Q N -1.298 118.545 119.800 0.071 0.000 2.482 62 Q HA -0.052 4.286 4.340 -0.003 0.000 0.209 62 Q C 1.524 177.545 176.000 0.035 0.000 0.961 62 Q CA 1.441 57.272 55.803 0.046 0.000 0.945 62 Q CB -0.041 28.723 28.738 0.042 0.000 1.012 62 Q HN 0.487 nan 8.270 nan 0.000 0.515 63 T N -0.366 114.212 114.554 0.039 0.000 2.978 63 T HA 0.048 4.396 4.350 -0.003 0.000 0.248 63 T C 0.523 175.235 174.700 0.019 0.000 1.018 63 T CA 0.419 62.537 62.100 0.030 0.000 1.026 63 T CB 0.653 69.544 68.868 0.038 0.000 1.032 63 T HN 0.345 nan 8.240 nan 0.000 0.485 64 T N 1.468 116.033 114.554 0.017 0.000 2.900 64 T HA 0.077 4.426 4.350 -0.003 0.000 0.307 64 T C 1.102 175.794 174.700 -0.013 0.000 1.065 64 T CA 0.215 62.310 62.100 -0.008 0.000 1.105 64 T CB 0.846 69.700 68.868 -0.024 0.000 0.979 64 T HN 0.255 nan 8.240 nan 0.000 0.544 65 E N 1.088 121.273 120.200 -0.025 0.000 2.190 65 E HA 0.000 4.348 4.350 -0.003 0.000 0.191 65 E C 0.322 176.903 176.600 -0.032 0.000 0.978 65 E CA -0.005 56.380 56.400 -0.025 0.000 0.839 65 E CB 0.179 29.863 29.700 -0.027 0.000 0.787 65 E HN 0.618 nan 8.360 nan 0.000 0.473 66 D N 0.947 121.319 120.400 -0.047 0.000 2.412 66 D HA -0.077 4.562 4.640 -0.003 0.000 0.257 66 D C 0.649 176.923 176.300 -0.043 0.000 1.217 66 D CA 0.356 54.324 54.000 -0.054 0.000 0.897 66 D CB 1.295 42.044 40.800 -0.084 0.000 1.132 66 D HN -0.033 nan 8.370 nan 0.000 0.493 67 Q N 3.128 122.907 119.800 -0.036 0.000 2.212 67 Q HA 0.016 4.354 4.340 -0.003 0.000 0.199 67 Q C 1.769 177.750 176.000 -0.033 0.000 0.950 67 Q CA 0.864 56.650 55.803 -0.029 0.000 0.863 67 Q CB 0.040 28.764 28.738 -0.024 0.000 0.944 67 Q HN 0.635 nan 8.270 nan 0.000 0.465 68 I N -0.243 120.304 120.570 -0.038 0.000 2.226 68 I HA -0.238 3.930 4.170 -0.003 0.000 0.245 68 I C 1.986 178.074 176.117 -0.049 0.000 1.100 68 I CA 0.710 61.985 61.300 -0.041 0.000 1.374 68 I CB -0.469 37.505 38.000 -0.042 0.000 1.057 68 I HN 0.206 nan 8.210 nan 0.000 0.413 69 L N 0.848 122.037 121.223 -0.057 0.000 1.989 69 L HA -0.247 4.092 4.340 -0.003 0.000 0.211 69 L C 2.522 179.363 176.870 -0.048 0.000 1.071 69 L CA 1.943 56.747 54.840 -0.061 0.000 0.749 69 L CB -0.644 41.364 42.059 -0.086 0.000 0.890 69 L HN 0.134 nan 8.230 nan 0.000 0.431 70 K N -0.699 119.680 120.400 -0.035 0.000 2.113 70 K HA -0.281 4.037 4.320 -0.003 0.000 0.208 70 K C 2.436 179.014 176.600 -0.037 0.000 1.047 70 K CA 1.979 58.253 56.287 -0.021 0.000 0.928 70 K CB -0.191 32.302 32.500 -0.012 0.000 0.716 70 K HN 0.353 nan 8.250 nan 0.000 0.446 71 R N 0.018 120.492 120.500 -0.044 0.000 2.093 71 R HA -0.088 4.250 4.340 -0.003 0.000 0.224 71 R C 1.009 177.263 176.300 -0.077 0.000 1.101 71 R CA 1.698 57.768 56.100 -0.050 0.000 0.979 71 R CB 0.080 30.357 30.300 -0.039 0.000 0.877 71 R HN 0.152 nan 8.270 nan 0.000 0.441 72 D N 0.033 120.383 120.400 -0.083 0.000 2.305 72 D HA -0.023 4.615 4.640 -0.003 0.000 0.206 72 D C 1.838 178.044 176.300 -0.158 0.000 0.974 72 D CA 0.631 54.574 54.000 -0.095 0.000 0.871 72 D CB 0.136 40.897 40.800 -0.065 0.000 0.947 72 D HN 0.261 nan 8.370 nan 0.000 0.516 73 M N 0.502 119.974 119.600 -0.214 0.000 2.077 73 M HA -0.066 4.413 4.480 -0.003 0.000 0.261 73 M C -0.785 175.021 176.300 -0.823 0.000 1.070 73 M CA 1.486 56.529 55.300 -0.427 0.000 1.125 73 M CB -1.141 31.243 32.600 -0.360 0.000 1.339 73 M HN -0.100 nan 8.290 nan 0.000 0.409 74 P HA -0.150 nan 4.420 nan 0.000 0.218 74 P C -1.457 175.653 177.300 -0.317 0.000 1.154 74 P CA 1.803 64.578 63.100 -0.543 0.000 0.872 74 P CB -1.498 30.112 31.700 -0.150 0.000 0.790 75 P HA -0.157 nan 4.420 nan 0.000 0.216 75 P C 1.483 178.735 177.300 -0.080 0.000 1.150 75 P CA 2.096 65.136 63.100 -0.101 0.000 0.837 75 P CB -0.685 30.966 31.700 -0.080 0.000 0.786 76 A N -1.350 121.379 122.820 -0.151 0.000 1.972 76 A HA -0.159 4.160 4.320 -0.003 0.000 0.219 76 A C 2.077 179.718 177.584 0.096 0.000 1.169 76 A CA 1.225 53.234 52.037 -0.047 0.000 0.635 76 A CB -1.772 17.191 19.000 -0.062 0.000 0.810 76 A HN 0.157 nan 8.150 nan 0.000 0.446 77 F N -0.334 119.627 119.950 0.019 0.000 2.171 77 F HA -0.161 4.364 4.527 -0.003 0.000 0.300 77 F C 2.179 177.984 175.800 0.008 0.000 1.090 77 F CA 0.739 58.746 58.000 0.013 0.000 1.293 77 F CB -0.332 38.676 39.000 0.013 0.000 1.013 77 F HN 0.150 nan 8.300 nan 0.000 0.486 78 I N 0.422 121.107 120.570 0.192 0.000 2.163 78 I HA -0.307 3.861 4.170 -0.003 0.000 0.240 78 I C 2.515 178.677 176.117 0.076 0.000 1.081 78 I CA 1.395 62.759 61.300 0.106 0.000 1.353 78 I CB -0.447 37.591 38.000 0.063 0.000 1.054 78 I HN 0.025 nan 8.210 nan 0.000 0.407 79 K N 0.800 121.239 120.400 0.065 0.000 2.063 79 K HA -0.189 4.129 4.320 -0.003 0.000 0.208 79 K C 2.048 178.681 176.600 0.054 0.000 1.048 79 K CA 1.641 57.959 56.287 0.051 0.000 0.928 79 K CB 0.002 32.527 32.500 0.043 0.000 0.713 79 K HN 0.121 nan 8.250 nan 0.000 0.442 80 V N 1.440 121.399 119.914 0.075 0.000 2.323 80 V HA -0.187 3.931 4.120 -0.003 0.000 0.244 80 V C 2.020 178.137 176.094 0.037 0.000 1.041 80 V CA 1.834 64.171 62.300 0.061 0.000 1.025 80 V CB -0.383 31.489 31.823 0.082 0.000 0.656 80 V HN 0.383 nan 8.190 nan 0.000 0.451 81 E N 0.392 120.618 120.200 0.044 0.000 2.051 81 E HA -0.279 4.070 4.350 -0.003 0.000 0.192 81 E C 2.085 178.688 176.600 0.004 0.000 0.991 81 E CA 1.659 58.070 56.400 0.017 0.000 0.799 81 E CB -0.279 29.436 29.700 0.025 0.000 0.748 81 E HN 0.661 nan 8.360 nan 0.000 0.449 82 N N 0.743 119.451 118.700 0.014 0.000 2.120 82 N HA -0.167 4.571 4.740 -0.003 0.000 0.188 82 N C 1.708 177.209 175.510 -0.016 0.000 1.024 82 N CA 1.602 54.652 53.050 -0.001 0.000 0.852 82 N CB -0.107 38.389 38.487 0.014 0.000 1.003 82 N HN 0.126 nan 8.380 nan 0.000 0.424 83 A N -0.112 122.708 122.820 -0.000 0.000 1.933 83 A HA -0.161 4.158 4.320 -0.003 0.000 0.218 83 A C 2.745 180.311 177.584 -0.031 0.000 1.175 83 A CA 1.490 53.524 52.037 -0.005 0.000 0.628 83 A CB -1.475 17.534 19.000 0.016 0.000 0.814 83 A HN 0.620 nan 8.150 nan 0.000 0.444 84 C N -0.967 118.317 119.300 -0.026 0.000 2.429 84 C HA -0.103 4.355 4.460 -0.003 0.000 0.277 84 C C 2.967 177.914 174.990 -0.072 0.000 1.262 84 C CA 1.951 60.945 59.018 -0.039 0.000 1.733 84 C CB -1.512 26.210 27.740 -0.028 0.000 2.010 84 C HN 0.626 nan 8.230 nan 0.000 0.483 85 T N 0.786 115.292 114.554 -0.079 0.000 2.737 85 T HA -0.188 4.160 4.350 -0.003 0.000 0.269 85 T C 1.717 176.290 174.700 -0.211 0.000 1.040 85 T CA 1.738 63.769 62.100 -0.114 0.000 1.142 85 T CB -0.237 68.578 68.868 -0.090 0.000 0.861 85 T HN 0.686 nan 8.240 nan 0.000 0.456 86 K N 0.473 120.715 120.400 -0.263 0.000 2.057 86 K HA 0.031 4.350 4.320 -0.003 0.000 0.206 86 K C 2.108 178.533 176.600 -0.292 0.000 1.050 86 K CA 0.720 56.715 56.287 -0.486 0.000 0.935 86 K CB -0.337 31.944 32.500 -0.365 0.000 0.715 86 K HN 0.142 nan 8.250 nan 0.000 0.439 87 L N 1.193 122.330 121.223 -0.144 0.000 2.043 87 L HA -0.184 4.155 4.340 -0.003 0.000 0.212 87 L C 2.313 179.130 176.870 -0.088 0.000 1.075 87 L CA 1.461 56.254 54.840 -0.078 0.000 0.752 87 L CB -0.835 41.197 42.059 -0.046 0.000 0.891 87 L HN -0.032 nan 8.230 nan 0.000 0.432 88 V N -1.078 118.772 119.914 -0.106 0.000 2.358 88 V HA -0.224 3.895 4.120 -0.003 0.000 0.246 88 V C 2.683 178.725 176.094 -0.087 0.000 1.047 88 V CA 1.291 63.542 62.300 -0.081 0.000 1.035 88 V CB -0.593 31.185 31.823 -0.074 0.000 0.658 88 V HN 0.326 nan 8.190 nan 0.000 0.452 89 R N 0.807 121.213 120.500 -0.156 0.000 2.152 89 R HA -0.019 4.319 4.340 -0.003 0.000 0.232 89 R C 2.131 178.419 176.300 -0.020 0.000 1.117 89 R CA 1.560 57.585 56.100 -0.124 0.000 0.981 89 R CB -1.031 29.106 30.300 -0.271 0.000 0.870 89 R HN 0.505 nan 8.270 nan 0.000 0.451 90 A N -0.091 122.715 122.820 -0.024 0.000 1.872 90 A HA 0.034 4.352 4.320 -0.003 0.000 0.214 90 A C 2.320 179.916 177.584 0.020 0.000 1.187 90 A CA 1.532 53.606 52.037 0.061 0.000 0.614 90 A CB -0.965 18.071 19.000 0.060 0.000 0.826 90 A HN 0.359 nan 8.150 nan 0.000 0.442 91 A N -0.251 122.564 122.820 -0.008 0.000 1.869 91 A HA -0.312 4.006 4.320 -0.003 0.000 0.218 91 A C 2.133 179.715 177.584 -0.004 0.000 1.203 91 A CA 2.029 54.058 52.037 -0.012 0.000 0.638 91 A CB -0.868 18.120 19.000 -0.019 0.000 0.831 91 A HN 0.663 nan 8.150 nan 0.000 0.450 92 Q N -1.069 118.730 119.800 -0.002 0.000 2.045 92 Q HA -0.209 4.129 4.340 -0.003 0.000 0.206 92 Q C 2.304 178.316 176.000 0.020 0.000 0.991 92 Q CA 1.949 57.756 55.803 0.007 0.000 0.851 92 Q CB -0.343 28.399 28.738 0.006 0.000 0.911 92 Q HN 0.729 nan 8.270 nan 0.000 0.418 93 M N -0.080 119.542 119.600 0.038 0.000 2.108 93 M HA -0.185 4.293 4.480 -0.003 0.000 0.261 93 M C 1.890 178.209 176.300 0.030 0.000 1.066 93 M CA 1.021 56.350 55.300 0.048 0.000 1.107 93 M CB -0.170 32.480 32.600 0.084 0.000 1.356 93 M HN 0.200 nan 8.290 nan 0.000 0.406 94 L N 0.105 121.337 121.223 0.015 0.000 2.093 94 L HA -0.149 4.189 4.340 -0.003 0.000 0.208 94 L C 2.340 179.207 176.870 -0.004 0.000 1.085 94 L CA 1.732 56.568 54.840 -0.007 0.000 0.755 94 L CB -1.375 40.665 42.059 -0.032 0.000 0.904 94 L HN 0.391 nan 8.230 nan 0.000 0.435 95 Q N -1.030 118.770 119.800 0.000 0.000 2.152 95 Q HA -0.201 4.137 4.340 -0.003 0.000 0.206 95 Q C 2.099 178.107 176.000 0.014 0.000 0.985 95 Q CA 1.945 57.750 55.803 0.003 0.000 0.863 95 Q CB 0.038 28.777 28.738 0.003 0.000 0.904 95 Q HN 0.555 nan 8.270 nan 0.000 0.422 96 A N -0.355 122.477 122.820 0.021 0.000 1.984 96 A HA -0.019 4.299 4.320 -0.003 0.000 0.214 96 A C 0.344 177.955 177.584 0.044 0.000 1.173 96 A CA 0.677 52.731 52.037 0.029 0.000 0.673 96 A CB 0.566 19.582 19.000 0.027 0.000 0.830 96 A HN 0.251 nan 8.150 nan 0.000 0.453 97 D N -1.961 118.469 120.400 0.051 0.000 2.323 97 D HA 0.336 4.974 4.640 -0.003 0.000 0.242 97 D C -2.564 173.779 176.300 0.072 0.000 1.347 97 D CA -1.606 52.449 54.000 0.091 0.000 0.988 97 D CB 1.399 42.251 40.800 0.088 0.000 1.314 97 D HN -0.142 nan 8.370 nan 0.000 0.564 98 P HA -0.093 nan 4.420 nan 0.000 0.222 98 P C 0.333 177.478 177.300 -0.258 0.000 1.142 98 P CA 1.045 64.061 63.100 -0.140 0.000 0.788 98 P CB -0.010 31.546 31.700 -0.239 0.000 0.767 99 Y N -2.079 118.214 120.300 -0.012 0.000 2.485 99 Y HA 0.236 4.784 4.550 -0.003 0.000 0.260 99 Y C 1.203 177.090 175.900 -0.022 0.000 1.173 99 Y CA -0.345 57.748 58.100 -0.013 0.000 1.252 99 Y CB -0.385 38.073 38.460 -0.002 0.000 1.123 99 Y HN -0.196 nan 8.280 nan 0.000 0.524 100 S N 0.664 116.417 115.700 0.088 0.000 2.546 100 S HA 0.000 4.468 4.470 -0.003 0.000 0.290 100 S C 1.468 176.071 174.600 0.005 0.000 1.262 100 S CA -0.003 58.224 58.200 0.044 0.000 1.083 100 S CB 0.764 63.980 63.200 0.027 0.000 0.859 100 S HN 0.378 nan 8.310 nan 0.000 0.495 101 V N 7.123 127.039 119.914 0.004 0.000 2.591 101 V HA 0.125 4.243 4.120 -0.003 0.000 0.249 101 V C -0.987 175.072 176.094 -0.059 0.000 1.053 101 V CA 0.851 63.139 62.300 -0.020 0.000 1.068 101 V CB -0.933 30.888 31.823 -0.003 0.000 0.689 101 V HN 0.798 nan 8.190 nan 0.000 0.462 102 P HA -0.066 nan 4.420 nan 0.000 0.217 102 P C 1.795 179.006 177.300 -0.148 0.000 1.150 102 P CA 2.199 65.194 63.100 -0.176 0.000 0.832 102 P CB -0.280 31.308 31.700 -0.186 0.000 0.787 103 A N 1.349 124.153 122.820 -0.027 0.000 1.940 103 A HA -0.229 4.089 4.320 -0.003 0.000 0.219 103 A C 2.441 180.038 177.584 0.021 0.000 1.176 103 A CA 2.253 54.323 52.037 0.054 0.000 0.631 103 A CB -1.229 17.788 19.000 0.028 0.000 0.814 103 A HN 0.272 nan 8.150 nan 0.000 0.446 104 R N -0.475 119.995 120.500 -0.050 0.000 2.090 104 R HA -0.095 4.244 4.340 -0.003 0.000 0.228 104 R C 1.165 177.448 176.300 -0.027 0.000 1.110 104 R CA 1.741 57.788 56.100 -0.088 0.000 0.973 104 R CB -0.541 29.667 30.300 -0.153 0.000 0.869 104 R HN 0.326 nan 8.270 nan 0.000 0.440 105 D N 0.057 120.437 120.400 -0.033 0.000 2.117 105 D HA -0.142 4.496 4.640 -0.003 0.000 0.198 105 D C 1.682 178.012 176.300 0.051 0.000 0.982 105 D CA 1.124 55.110 54.000 -0.024 0.000 0.828 105 D CB -0.337 40.407 40.800 -0.092 0.000 0.967 105 D HN 0.208 nan 8.370 nan 0.000 0.464 106 Y N 0.822 121.114 120.300 -0.014 0.000 2.181 106 Y HA -0.117 4.431 4.550 -0.003 0.000 0.288 106 Y C 2.322 178.214 175.900 -0.012 0.000 1.146 106 Y CA 0.219 58.313 58.100 -0.010 0.000 1.164 106 Y CB -0.797 37.655 38.460 -0.013 0.000 0.982 106 Y HN -0.048 nan 8.280 nan 0.000 0.515 107 L N -0.408 120.904 121.223 0.148 0.000 2.056 107 L HA -0.169 4.169 4.340 -0.003 0.000 0.207 107 L C 2.122 179.025 176.870 0.054 0.000 1.078 107 L CA 1.505 56.383 54.840 0.064 0.000 0.749 107 L CB -0.625 41.442 42.059 0.012 0.000 0.901 107 L HN 0.127 nan 8.230 nan 0.000 0.433 108 I N -0.724 119.880 120.570 0.056 0.000 2.163 108 I HA -0.279 3.889 4.170 -0.003 0.000 0.240 108 I C 2.014 178.169 176.117 0.064 0.000 1.081 108 I CA 1.602 62.936 61.300 0.056 0.000 1.353 108 I CB -0.358 37.673 38.000 0.051 0.000 1.054 108 I HN 0.232 nan 8.210 nan 0.000 0.407 109 D N 0.658 121.106 120.400 0.080 0.000 2.123 109 D HA -0.158 4.480 4.640 -0.003 0.000 0.196 109 D C 2.196 178.540 176.300 0.074 0.000 0.992 109 D CA 1.624 55.675 54.000 0.085 0.000 0.833 109 D CB -0.283 40.590 40.800 0.121 0.000 0.954 109 D HN 0.367 nan 8.370 nan 0.000 0.455 110 G N -0.319 108.525 108.800 0.073 0.000 2.459 110 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.217 110 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.217 110 G C 1.773 176.694 174.900 0.034 0.000 1.183 110 G CA 1.150 46.272 45.100 0.037 0.000 0.776 110 G HN 0.234 nan 8.290 nan 0.000 0.552 111 S N 0.595 116.318 115.700 0.038 0.000 2.365 111 S HA -0.154 4.315 4.470 -0.003 0.000 0.225 111 S C 2.345 176.974 174.600 0.047 0.000 1.039 111 S CA 1.431 59.654 58.200 0.039 0.000 1.033 111 S CB -0.288 62.938 63.200 0.042 0.000 0.887 111 S HN 0.410 nan 8.310 nan 0.000 0.447 112 R N 0.691 121.223 120.500 0.053 0.000 2.105 112 R HA -0.055 4.284 4.340 -0.003 0.000 0.239 112 R C 2.687 179.021 176.300 0.056 0.000 1.135 112 R CA 1.214 57.349 56.100 0.058 0.000 0.967 112 R CB -0.783 29.551 30.300 0.056 0.000 0.861 112 R HN 0.507 nan 8.270 nan 0.000 0.442 113 G N 1.179 110.008 108.800 0.050 0.000 2.408 113 G HA2 -0.187 3.772 3.960 -0.003 0.000 0.217 113 G HA3 -0.187 3.772 3.960 -0.003 0.000 0.217 113 G C 1.368 176.296 174.900 0.046 0.000 1.150 113 G CA 0.371 45.499 45.100 0.046 0.000 0.776 113 G HN 0.070 nan 8.290 nan 0.000 0.542 114 I N 0.436 121.031 120.570 0.041 0.000 2.202 114 I HA -0.073 4.095 4.170 -0.003 0.000 0.242 114 I C 2.632 178.777 176.117 0.047 0.000 1.091 114 I CA 0.744 62.066 61.300 0.037 0.000 1.368 114 I CB -1.035 36.980 38.000 0.025 0.000 1.058 114 I HN 0.164 nan 8.210 nan 0.000 0.410 115 L N 0.726 121.982 121.223 0.056 0.000 1.989 115 L HA -0.227 4.112 4.340 -0.003 0.000 0.211 115 L C 2.812 179.741 176.870 0.098 0.000 1.071 115 L CA 2.306 57.193 54.840 0.078 0.000 0.749 115 L CB -1.016 41.102 42.059 0.099 0.000 0.890 115 L HN 0.184 nan 8.230 nan 0.000 0.431 116 S N -0.621 115.133 115.700 0.089 0.000 2.348 116 S HA -0.134 4.334 4.470 -0.003 0.000 0.221 116 S C 2.064 176.710 174.600 0.076 0.000 1.033 116 S CA 1.357 59.609 58.200 0.087 0.000 1.010 116 S CB -1.037 62.203 63.200 0.065 0.000 0.891 116 S HN 0.672 nan 8.310 nan 0.000 0.442 117 G N -0.045 108.794 108.800 0.065 0.000 2.432 117 G HA2 -0.131 3.827 3.960 -0.003 0.000 0.219 117 G HA3 -0.131 3.827 3.960 -0.003 0.000 0.219 117 G C 1.476 176.420 174.900 0.073 0.000 1.135 117 G CA 1.445 46.584 45.100 0.064 0.000 0.767 117 G HN 0.582 nan 8.290 nan 0.000 0.550 118 T N 0.444 115.039 114.554 0.068 0.000 2.904 118 T HA -0.079 4.269 4.350 -0.003 0.000 0.267 118 T C 2.640 177.379 174.700 0.065 0.000 1.059 118 T CA 1.382 63.517 62.100 0.058 0.000 1.137 118 T CB -0.191 68.695 68.868 0.029 0.000 0.879 118 T HN 0.346 nan 8.240 nan 0.000 0.467 119 S N 1.400 117.158 115.700 0.096 0.000 2.356 119 S HA -0.188 4.280 4.470 -0.003 0.000 0.223 119 S C 1.739 176.409 174.600 0.116 0.000 1.032 119 S CA 1.546 59.834 58.200 0.146 0.000 1.005 119 S CB -0.567 62.773 63.200 0.235 0.000 0.867 119 S HN 0.373 nan 8.310 nan 0.000 0.449 120 D N 1.264 121.715 120.400 0.085 0.000 2.117 120 D HA -0.086 4.553 4.640 -0.003 0.000 0.197 120 D C 1.959 178.295 176.300 0.060 0.000 0.987 120 D CA 1.017 55.051 54.000 0.057 0.000 0.829 120 D CB -0.626 40.192 40.800 0.030 0.000 0.961 120 D HN 0.433 nan 8.370 nan 0.000 0.460 121 L N 0.193 121.457 121.223 0.069 0.000 2.083 121 L HA -0.132 4.207 4.340 -0.003 0.000 0.209 121 L C 2.185 179.130 176.870 0.126 0.000 1.083 121 L CA 0.963 55.856 54.840 0.089 0.000 0.752 121 L CB -0.033 42.095 42.059 0.114 0.000 0.899 121 L HN 0.013 nan 8.230 nan 0.000 0.433 122 L N -1.118 120.168 121.223 0.106 0.000 2.095 122 L HA -0.174 4.164 4.340 -0.003 0.000 0.204 122 L C 2.447 179.432 176.870 0.192 0.000 1.080 122 L CA 0.768 55.682 54.840 0.123 0.000 0.759 122 L CB -0.361 41.741 42.059 0.072 0.000 0.914 122 L HN 0.281 nan 8.230 nan 0.000 0.439 123 L N -0.516 120.801 121.223 0.156 0.000 1.970 123 L HA -0.254 4.084 4.340 -0.003 0.000 0.212 123 L C 2.672 179.614 176.870 0.119 0.000 1.071 123 L CA 1.839 56.757 54.840 0.131 0.000 0.751 123 L CB -0.716 41.374 42.059 0.051 0.000 0.889 123 L HN 0.261 nan 8.230 nan 0.000 0.432 124 T N -0.448 114.163 114.554 0.095 0.000 2.653 124 T HA -0.300 4.048 4.350 -0.003 0.000 0.268 124 T C 1.584 176.346 174.700 0.103 0.000 1.035 124 T CA 1.980 64.120 62.100 0.067 0.000 1.154 124 T CB -0.487 68.404 68.868 0.039 0.000 0.862 124 T HN 0.215 nan 8.240 nan 0.000 0.441 125 F N 1.503 121.469 119.950 0.027 0.000 2.134 125 F HA -0.093 4.432 4.527 -0.003 0.000 0.299 125 F C 2.190 178.016 175.800 0.043 0.000 1.097 125 F CA 1.684 59.704 58.000 0.034 0.000 1.264 125 F CB -0.322 38.704 39.000 0.043 0.000 1.001 125 F HN 0.145 nan 8.300 nan 0.000 0.479 126 D N -0.167 120.409 120.400 0.293 0.000 2.092 126 D HA -0.223 4.415 4.640 -0.003 0.000 0.193 126 D C 2.046 178.409 176.300 0.105 0.000 0.994 126 D CA 1.856 55.989 54.000 0.221 0.000 0.828 126 D CB -0.175 40.803 40.800 0.298 0.000 0.963 126 D HN 0.392 nan 8.370 nan 0.000 0.450 127 E N -0.302 119.944 120.200 0.077 0.000 2.147 127 E HA -0.286 4.062 4.350 -0.003 0.000 0.199 127 E C 2.043 178.623 176.600 -0.034 0.000 1.005 127 E CA 1.143 57.553 56.400 0.016 0.000 0.810 127 E CB -0.212 29.485 29.700 -0.004 0.000 0.736 127 E HN 0.422 nan 8.360 nan 0.000 0.460 128 A N 1.178 123.944 122.820 -0.089 0.000 1.898 128 A HA -0.186 4.132 4.320 -0.003 0.000 0.216 128 A C 1.959 179.459 177.584 -0.140 0.000 1.181 128 A CA 1.087 53.033 52.037 -0.152 0.000 0.620 128 A CB -0.219 18.617 19.000 -0.273 0.000 0.819 128 A HN 0.073 nan 8.150 nan 0.000 0.442 129 E N 0.104 120.223 120.200 -0.135 0.000 2.058 129 E HA -0.143 4.205 4.350 -0.003 0.000 0.194 129 E C 2.209 178.793 176.600 -0.028 0.000 0.997 129 E CA 1.424 57.784 56.400 -0.067 0.000 0.801 129 E CB -0.809 28.891 29.700 0.000 0.000 0.746 129 E HN 0.378 nan 8.360 nan 0.000 0.450 130 V N 1.544 121.455 119.914 -0.006 0.000 2.332 130 V HA -0.259 3.860 4.120 -0.003 0.000 0.248 130 V C 2.449 178.532 176.094 -0.018 0.000 1.055 130 V CA 1.801 64.102 62.300 0.000 0.000 1.038 130 V CB -0.502 31.334 31.823 0.021 0.000 0.651 130 V HN 0.203 nan 8.190 nan 0.000 0.450 131 R N -0.112 120.369 120.500 -0.032 0.000 2.127 131 R HA -0.174 4.164 4.340 -0.003 0.000 0.238 131 R C 2.370 178.648 176.300 -0.037 0.000 1.134 131 R CA 1.316 57.394 56.100 -0.037 0.000 0.975 131 R CB -0.285 29.988 30.300 -0.045 0.000 0.865 131 R HN 0.538 nan 8.270 nan 0.000 0.447 132 K N 0.291 120.666 120.400 -0.043 0.000 2.097 132 K HA -0.096 4.222 4.320 -0.003 0.000 0.206 132 K C 2.023 178.606 176.600 -0.028 0.000 1.049 132 K CA 1.132 57.396 56.287 -0.039 0.000 0.933 132 K CB -0.045 32.430 32.500 -0.042 0.000 0.717 132 K HN 0.205 nan 8.250 nan 0.000 0.442 133 I N 0.855 121.412 120.570 -0.022 0.000 2.286 133 I HA -0.225 3.943 4.170 -0.003 0.000 0.245 133 I C 2.120 178.226 176.117 -0.018 0.000 1.104 133 I CA 1.064 62.354 61.300 -0.017 0.000 1.397 133 I CB -0.181 37.813 38.000 -0.010 0.000 1.072 133 I HN 0.081 nan 8.210 nan 0.000 0.417 134 I N 0.267 120.825 120.570 -0.020 0.000 2.454 134 I HA -0.247 3.922 4.170 -0.003 0.000 0.254 134 I C 2.690 178.794 176.117 -0.021 0.000 1.156 134 I CA 1.002 62.289 61.300 -0.020 0.000 1.433 134 I CB -0.404 37.582 38.000 -0.022 0.000 1.082 134 I HN 0.174 nan 8.210 nan 0.000 0.432 135 R N 0.295 120.781 120.500 -0.025 0.000 2.066 135 R HA -0.107 4.231 4.340 -0.003 0.000 0.232 135 R C 2.371 178.656 176.300 -0.026 0.000 1.131 135 R CA 1.284 57.368 56.100 -0.026 0.000 0.955 135 R CB -0.394 29.888 30.300 -0.030 0.000 0.851 135 R HN 0.226 nan 8.270 nan 0.000 0.432 136 V N 0.399 120.297 119.914 -0.027 0.000 2.343 136 V HA -0.317 3.801 4.120 -0.003 0.000 0.247 136 V C 2.505 178.586 176.094 -0.022 0.000 1.051 136 V CA 1.619 63.902 62.300 -0.029 0.000 1.036 136 V CB -0.446 31.361 31.823 -0.027 0.000 0.654 136 V HN 0.446 nan 8.190 nan 0.000 0.451 137 C N -0.249 119.041 119.300 -0.016 0.000 2.432 137 C HA -0.144 4.315 4.460 -0.003 0.000 0.277 137 C C 2.687 177.673 174.990 -0.006 0.000 1.249 137 C CA 0.878 59.889 59.018 -0.011 0.000 1.725 137 C CB -0.983 26.750 27.740 -0.012 0.000 2.028 137 C HN 0.524 nan 8.230 nan 0.000 0.477 138 K N 0.485 120.879 120.400 -0.009 0.000 2.217 138 K HA -0.025 4.293 4.320 -0.003 0.000 0.202 138 K C 2.144 178.747 176.600 0.005 0.000 1.051 138 K CA 1.298 57.583 56.287 -0.003 0.000 0.952 138 K CB -0.331 32.164 32.500 -0.008 0.000 0.736 138 K HN 0.611 nan 8.250 nan 0.000 0.453 139 G N 1.122 109.920 108.800 -0.004 0.000 2.430 139 G HA2 -0.157 3.801 3.960 -0.003 0.000 0.216 139 G HA3 -0.157 3.801 3.960 -0.003 0.000 0.216 139 G C 1.452 176.362 174.900 0.017 0.000 1.146 139 G CA 0.262 45.358 45.100 -0.007 0.000 0.793 139 G HN 0.104 nan 8.290 nan 0.000 0.537 140 I N -0.082 120.498 120.570 0.017 0.000 2.252 140 I HA -0.067 4.101 4.170 -0.003 0.000 0.245 140 I C 2.537 178.705 176.117 0.086 0.000 1.102 140 I CA 0.181 61.514 61.300 0.055 0.000 1.385 140 I CB -0.126 37.891 38.000 0.027 0.000 1.064 140 I HN 0.071 nan 8.210 nan 0.000 0.414 141 L N 0.944 122.197 121.223 0.049 0.000 1.989 141 L HA -0.252 4.086 4.340 -0.003 0.000 0.211 141 L C 2.446 179.351 176.870 0.058 0.000 1.071 141 L CA 1.936 56.800 54.840 0.039 0.000 0.749 141 L CB -0.913 41.156 42.059 0.016 0.000 0.890 141 L HN 0.238 nan 8.230 nan 0.000 0.431 142 E N -2.089 118.150 120.200 0.065 0.000 2.097 142 E HA -0.312 4.037 4.350 -0.003 0.000 0.196 142 E C 2.107 178.794 176.600 0.146 0.000 1.000 142 E CA 1.695 58.145 56.400 0.083 0.000 0.804 142 E CB -0.304 29.441 29.700 0.074 0.000 0.740 142 E HN 0.466 nan 8.360 nan 0.000 0.454 143 Y N 0.535 120.839 120.300 0.007 0.000 2.314 143 Y HA -0.118 4.430 4.550 -0.003 0.000 0.293 143 Y C 1.834 177.806 175.900 0.120 0.000 1.129 143 Y CA 0.625 58.736 58.100 0.017 0.000 1.201 143 Y CB 0.025 38.435 38.460 -0.083 0.000 0.999 143 Y HN 0.004 nan 8.280 nan 0.000 0.541 144 L N -0.482 120.807 121.223 0.110 0.000 2.131 144 L HA -0.186 4.152 4.340 -0.003 0.000 0.210 144 L C 2.315 179.196 176.870 0.018 0.000 1.092 144 L CA 1.929 56.817 54.840 0.080 0.000 0.759 144 L CB -1.633 40.460 42.059 0.056 0.000 0.903 144 L HN 0.145 nan 8.230 nan 0.000 0.435 145 T N -1.275 113.288 114.554 0.016 0.000 2.849 145 T HA -0.113 4.236 4.350 -0.003 0.000 0.270 145 T C 1.826 176.506 174.700 -0.033 0.000 1.066 145 T CA 1.013 63.107 62.100 -0.009 0.000 1.130 145 T CB -0.036 68.838 68.868 0.011 0.000 0.864 145 T HN 0.108 nan 8.240 nan 0.000 0.481 146 V N 0.911 120.808 119.914 -0.029 0.000 3.649 146 V HA 0.233 4.351 4.120 -0.003 0.000 0.275 146 V C 2.380 178.382 176.094 -0.153 0.000 1.281 146 V CA 0.576 62.849 62.300 -0.045 0.000 1.143 146 V CB -0.498 31.322 31.823 -0.005 0.000 0.892 146 V HN 0.445 nan 8.190 nan 0.000 0.441 147 A N -0.135 122.535 122.820 -0.250 0.000 2.015 147 A HA -0.211 4.107 4.320 -0.003 0.000 0.219 147 A C 2.138 179.490 177.584 -0.387 0.000 1.163 147 A CA 1.656 53.347 52.037 -0.575 0.000 0.646 147 A CB -0.316 18.422 19.000 -0.437 0.000 0.806 147 A HN 0.559 nan 8.150 nan 0.000 0.448 148 E N -0.349 119.698 120.200 -0.254 0.000 2.097 148 E HA -0.188 4.160 4.350 -0.003 0.000 0.196 148 E C 1.828 178.326 176.600 -0.171 0.000 1.000 148 E CA 1.844 58.109 56.400 -0.225 0.000 0.804 148 E CB -0.162 29.451 29.700 -0.146 0.000 0.740 148 E HN 0.632 nan 8.360 nan 0.000 0.454 149 V N -1.428 118.413 119.914 -0.121 0.000 3.623 149 V HA 0.115 4.233 4.120 -0.003 0.000 0.271 149 V C 0.668 176.748 176.094 -0.022 0.000 1.248 149 V CA -0.163 62.110 62.300 -0.045 0.000 1.156 149 V CB 0.335 32.147 31.823 -0.019 0.000 0.870 149 V HN -0.144 nan 8.190 nan 0.000 0.453 150 V N 1.966 121.830 119.914 -0.084 0.000 2.521 150 V HA 0.264 4.382 4.120 -0.003 0.000 0.286 150 V C 0.996 177.159 176.094 0.114 0.000 1.034 150 V CA 0.637 62.912 62.300 -0.041 0.000 1.045 150 V CB 0.601 32.310 31.823 -0.190 0.000 0.974 150 V HN 0.646 nan 8.190 nan 0.000 0.480 151 E N 1.327 121.581 120.200 0.090 0.000 2.665 151 E HA 0.129 4.477 4.350 -0.003 0.000 0.225 151 E C 0.048 176.643 176.600 -0.008 0.000 0.922 151 E CA 0.017 56.461 56.400 0.072 0.000 1.242 151 E CB 1.136 30.872 29.700 0.062 0.000 1.197 151 E HN 0.781 nan 8.360 nan 0.000 0.581 152 T N 0.690 115.250 114.554 0.009 0.000 2.918 152 T HA 0.207 4.555 4.350 -0.003 0.000 0.286 152 T C 0.959 175.664 174.700 0.010 0.000 1.026 152 T CA -0.671 61.428 62.100 -0.000 0.000 1.031 152 T CB 1.534 70.409 68.868 0.012 0.000 1.046 152 T HN -0.143 nan 8.240 nan 0.000 0.479 153 M N 1.001 120.604 119.600 0.004 0.000 2.117 153 M HA -0.053 4.425 4.480 -0.003 0.000 0.262 153 M C 1.974 178.293 176.300 0.031 0.000 1.065 153 M CA 1.546 56.855 55.300 0.016 0.000 1.114 153 M CB -0.972 31.634 32.600 0.009 0.000 1.361 153 M HN 0.595 nan 8.290 nan 0.000 0.408 154 E N 0.527 120.744 120.200 0.028 0.000 2.077 154 E HA -0.165 4.184 4.350 -0.003 0.000 0.193 154 E C 1.662 178.295 176.600 0.056 0.000 0.989 154 E CA 1.111 57.534 56.400 0.038 0.000 0.800 154 E CB -0.463 29.256 29.700 0.030 0.000 0.746 154 E HN 0.440 nan 8.360 nan 0.000 0.452 155 D N 0.938 121.371 120.400 0.054 0.000 2.106 155 D HA -0.177 4.461 4.640 -0.003 0.000 0.191 155 D C 2.031 178.394 176.300 0.104 0.000 0.997 155 D CA 0.546 54.591 54.000 0.074 0.000 0.834 155 D CB -0.423 40.408 40.800 0.051 0.000 0.956 155 D HN 0.113 nan 8.370 nan 0.000 0.448 156 L N 0.794 122.062 121.223 0.075 0.000 2.079 156 L HA -0.162 4.176 4.340 -0.003 0.000 0.210 156 L C 2.053 179.008 176.870 0.142 0.000 1.081 156 L CA 1.248 56.142 54.840 0.089 0.000 0.752 156 L CB -0.099 41.992 42.059 0.054 0.000 0.896 156 L HN -0.009 nan 8.230 nan 0.000 0.433 157 V N -1.844 118.134 119.914 0.107 0.000 2.788 157 V HA -0.145 3.973 4.120 -0.003 0.000 0.251 157 V C 2.432 178.593 176.094 0.111 0.000 1.068 157 V CA 1.577 63.936 62.300 0.099 0.000 1.090 157 V CB -0.732 31.130 31.823 0.065 0.000 0.710 157 V HN 0.394 nan 8.190 nan 0.000 0.467 158 T N -0.441 114.188 114.554 0.124 0.000 2.770 158 T HA -0.176 4.172 4.350 -0.003 0.000 0.263 158 T C 1.776 176.590 174.700 0.189 0.000 1.039 158 T CA 1.888 64.065 62.100 0.128 0.000 1.142 158 T CB -0.397 68.543 68.868 0.120 0.000 0.868 158 T HN 0.503 nan 8.240 nan 0.000 0.435 159 Y N 2.270 122.635 120.300 0.109 0.000 2.114 159 Y HA -0.262 4.287 4.550 -0.003 0.000 0.282 159 Y C 2.609 178.619 175.900 0.183 0.000 1.165 159 Y CA 1.943 60.131 58.100 0.147 0.000 1.148 159 Y CB -0.781 37.686 38.460 0.011 0.000 0.972 159 Y HN 0.163 nan 8.280 nan 0.000 0.504 160 T N 0.515 115.225 114.554 0.259 0.000 2.821 160 T HA -0.149 4.200 4.350 -0.003 0.000 0.267 160 T C 1.826 176.569 174.700 0.072 0.000 1.046 160 T CA 1.451 63.645 62.100 0.158 0.000 1.139 160 T CB -0.135 68.822 68.868 0.148 0.000 0.871 160 T HN 0.263 nan 8.240 nan 0.000 0.454 161 K N 1.185 121.624 120.400 0.065 0.000 2.097 161 K HA -0.025 4.293 4.320 -0.003 0.000 0.206 161 K C 1.943 178.533 176.600 -0.016 0.000 1.049 161 K CA 1.098 57.401 56.287 0.025 0.000 0.933 161 K CB -0.221 32.297 32.500 0.029 0.000 0.717 161 K HN 0.271 nan 8.250 nan 0.000 0.442 162 N N 0.913 119.594 118.700 -0.032 0.000 2.376 162 N HA -0.088 4.650 4.740 -0.003 0.000 0.177 162 N C 1.598 176.967 175.510 -0.235 0.000 1.024 162 N CA 0.438 53.397 53.050 -0.151 0.000 0.893 162 N CB -0.094 38.271 38.487 -0.204 0.000 0.980 162 N HN 0.039 nan 8.380 nan 0.000 0.439 163 L N 0.430 121.591 121.223 -0.104 0.000 2.270 163 L HA 0.259 4.597 4.340 -0.003 0.000 0.210 163 L C 1.917 178.761 176.870 -0.044 0.000 1.104 163 L CA 0.939 55.739 54.840 -0.066 0.000 0.804 163 L CB -0.809 41.234 42.059 -0.028 0.000 0.937 163 L HN 0.111 nan 8.230 nan 0.000 0.450 164 G N 0.248 109.032 108.800 -0.026 0.000 2.446 164 G HA2 -0.203 3.756 3.960 -0.003 0.000 0.217 164 G HA3 -0.203 3.756 3.960 -0.003 0.000 0.217 164 G C -0.630 174.254 174.900 -0.026 0.000 1.168 164 G CA 0.936 46.029 45.100 -0.011 0.000 0.771 164 G HN 0.382 nan 8.290 nan 0.000 0.551 165 P HA 0.018 nan 4.420 nan 0.000 0.217 165 P C 2.149 179.416 177.300 -0.056 0.000 1.151 165 P CA 1.573 64.643 63.100 -0.049 0.000 0.828 165 P CB -0.418 31.244 31.700 -0.064 0.000 0.788 166 G N -0.269 108.483 108.800 -0.079 0.000 2.421 166 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.216 166 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.216 166 G C 1.484 176.360 174.900 -0.040 0.000 1.171 166 G CA 0.936 45.990 45.100 -0.076 0.000 0.775 166 G HN 0.091 nan 8.290 nan 0.000 0.543 167 M N 0.703 120.288 119.600 -0.024 0.000 2.117 167 M HA -0.040 4.438 4.480 -0.003 0.000 0.262 167 M C 2.697 178.993 176.300 -0.006 0.000 1.065 167 M CA 1.408 56.704 55.300 -0.006 0.000 1.114 167 M CB -1.482 31.122 32.600 0.008 0.000 1.361 167 M HN 0.162 nan 8.290 nan 0.000 0.408 168 T N 0.147 114.695 114.554 -0.010 0.000 2.821 168 T HA -0.140 4.208 4.350 -0.003 0.000 0.267 168 T C 1.897 176.591 174.700 -0.010 0.000 1.046 168 T CA 1.359 63.454 62.100 -0.008 0.000 1.139 168 T CB -0.057 68.806 68.868 -0.008 0.000 0.871 168 T HN 0.346 nan 8.240 nan 0.000 0.454 169 K N 0.807 121.196 120.400 -0.018 0.000 2.026 169 K HA -0.004 4.314 4.320 -0.003 0.000 0.208 169 K C 2.416 179.008 176.600 -0.013 0.000 1.048 169 K CA 1.181 57.457 56.287 -0.018 0.000 0.929 169 K CB -0.254 32.230 32.500 -0.026 0.000 0.713 169 K HN 0.235 nan 8.250 nan 0.000 0.439 170 M N 0.312 119.903 119.600 -0.014 0.000 2.082 170 M HA -0.229 4.249 4.480 -0.003 0.000 0.258 170 M C 2.042 178.339 176.300 -0.004 0.000 1.069 170 M CA 2.108 57.402 55.300 -0.010 0.000 1.102 170 M CB -0.206 32.389 32.600 -0.009 0.000 1.336 170 M HN 0.307 nan 8.290 nan 0.000 0.404 171 A N 0.120 122.939 122.820 -0.002 0.000 1.933 171 A HA -0.241 4.078 4.320 -0.003 0.000 0.218 171 A C 2.113 179.698 177.584 0.003 0.000 1.175 171 A CA 2.144 54.182 52.037 0.002 0.000 0.628 171 A CB -0.752 18.250 19.000 0.004 0.000 0.814 171 A HN 0.633 nan 8.150 nan 0.000 0.444 172 K N -0.910 119.490 120.400 0.000 0.000 2.025 172 K HA -0.085 4.234 4.320 -0.003 0.000 0.207 172 K C 2.096 178.697 176.600 0.002 0.000 1.049 172 K CA 1.631 57.919 56.287 0.001 0.000 0.933 172 K CB -0.260 32.240 32.500 -0.001 0.000 0.714 172 K HN 0.472 nan 8.250 nan 0.000 0.438 173 M N 0.625 120.225 119.600 0.000 0.000 2.108 173 M HA -0.176 4.302 4.480 -0.003 0.000 0.261 173 M C 1.934 178.236 176.300 0.004 0.000 1.066 173 M CA 1.252 56.553 55.300 0.001 0.000 1.107 173 M CB -0.122 32.476 32.600 -0.003 0.000 1.356 173 M HN 0.178 nan 8.290 nan 0.000 0.406 174 I N -0.225 120.347 120.570 0.004 0.000 2.439 174 I HA -0.212 3.956 4.170 -0.003 0.000 0.251 174 I C 1.908 178.031 176.117 0.010 0.000 1.139 174 I CA 1.358 62.662 61.300 0.007 0.000 1.438 174 I CB -1.307 36.696 38.000 0.006 0.000 1.085 174 I HN 0.303 nan 8.210 nan 0.000 0.427 175 D N 1.242 121.647 120.400 0.009 0.000 2.097 175 D HA -0.196 4.442 4.640 -0.003 0.000 0.197 175 D C 2.056 178.363 176.300 0.011 0.000 0.984 175 D CA 1.490 55.497 54.000 0.011 0.000 0.826 175 D CB 0.184 40.989 40.800 0.009 0.000 0.973 175 D HN 0.346 nan 8.370 nan 0.000 0.460 176 E N -0.733 119.473 120.200 0.010 0.000 2.158 176 E HA -0.119 4.229 4.350 -0.003 0.000 0.191 176 E C 2.094 178.701 176.600 0.011 0.000 0.982 176 E CA 0.386 56.792 56.400 0.010 0.000 0.823 176 E CB 0.074 29.780 29.700 0.009 0.000 0.766 176 E HN 0.038 nan 8.360 nan 0.000 0.468 177 R N 1.691 122.198 120.500 0.011 0.000 2.070 177 R HA -0.182 4.156 4.340 -0.003 0.000 0.233 177 R C 2.357 178.667 176.300 0.015 0.000 1.137 177 R CA 1.817 57.924 56.100 0.011 0.000 0.945 177 R CB -0.571 29.736 30.300 0.012 0.000 0.845 177 R HN 0.091 nan 8.270 nan 0.000 0.430 178 Q N 0.774 120.587 119.800 0.021 0.000 2.062 178 Q HA -0.301 4.037 4.340 -0.003 0.000 0.209 178 Q C 1.937 177.954 176.000 0.028 0.000 0.996 178 Q CA 2.523 58.345 55.803 0.031 0.000 0.859 178 Q CB -0.296 28.459 28.738 0.029 0.000 0.920 178 Q HN 0.640 nan 8.270 nan 0.000 0.415 179 Q N -0.205 119.606 119.800 0.019 0.000 2.096 179 Q HA -0.183 4.156 4.340 -0.003 0.000 0.208 179 Q C 1.979 177.986 176.000 0.011 0.000 0.993 179 Q CA 1.632 57.444 55.803 0.015 0.000 0.862 179 Q CB -0.107 28.637 28.738 0.010 0.000 0.915 179 Q HN 0.366 nan 8.270 nan 0.000 0.416 180 E N 0.210 120.414 120.200 0.006 0.000 2.401 180 E HA -0.064 4.285 4.350 -0.003 0.000 0.199 180 E C 0.379 176.973 176.600 -0.011 0.000 1.023 180 E CA 0.501 56.898 56.400 -0.006 0.000 0.859 180 E CB -0.050 29.641 29.700 -0.015 0.000 0.780 180 E HN 0.358 nan 8.360 nan 0.000 0.523 181 L N -0.426 120.805 121.223 0.013 0.000 2.439 181 L HA 0.132 4.470 4.340 -0.003 0.000 0.261 181 L C 1.472 178.380 176.870 0.064 0.000 1.153 181 L CA -0.002 54.865 54.840 0.044 0.000 0.808 181 L CB 0.917 43.036 42.059 0.100 0.000 1.126 181 L HN -0.201 nan 8.230 nan 0.000 0.460 182 T N -1.996 112.630 114.554 0.121 0.000 2.975 182 T HA 0.122 4.470 4.350 -0.003 0.000 0.257 182 T C -0.226 174.442 174.700 -0.052 0.000 1.003 182 T CA 0.007 62.142 62.100 0.057 0.000 0.932 182 T CB -0.098 68.828 68.868 0.096 0.000 1.087 182 T HN 0.401 nan 8.240 nan 0.000 0.512 183 H N 1.697 120.758 119.070 -0.015 0.000 2.581 183 H HA 0.380 4.935 4.556 -0.003 0.000 0.308 183 H C 1.047 176.306 175.328 -0.115 0.000 1.040 183 H CA -0.451 55.516 56.048 -0.135 0.000 1.231 183 H CB 1.056 30.594 29.762 -0.372 0.000 1.396 183 H HN -0.042 nan 8.280 nan 0.000 0.467 184 Q N 3.006 122.789 119.800 -0.028 0.000 2.170 184 Q HA -0.195 4.143 4.340 -0.003 0.000 0.203 184 Q C 1.724 177.729 176.000 0.008 0.000 0.976 184 Q CA 1.512 57.312 55.803 -0.005 0.000 0.858 184 Q CB 0.271 28.996 28.738 -0.022 0.000 0.907 184 Q HN 0.851 nan 8.270 nan 0.000 0.433 185 E N -0.949 119.233 120.200 -0.030 0.000 2.204 185 E HA -0.201 4.148 4.350 -0.003 0.000 0.195 185 E C 1.375 178.036 176.600 0.102 0.000 0.990 185 E CA 0.995 57.397 56.400 0.003 0.000 0.821 185 E CB -0.073 29.609 29.700 -0.031 0.000 0.750 185 E HN 0.598 nan 8.360 nan 0.000 0.477 186 H N -0.596 118.519 119.070 0.075 0.000 2.436 186 H HA 0.096 4.652 4.556 -0.001 0.000 0.294 186 H C 2.226 177.579 175.328 0.041 0.000 1.048 186 H CA 0.566 56.645 56.048 0.052 0.000 1.353 186 H CB 0.252 30.048 29.762 0.056 0.000 1.414 186 H HN 0.068 nan 8.280 nan 0.000 0.536 187 R N 0.406 121.001 120.500 0.159 0.000 2.066 187 R HA -0.091 4.247 4.340 -0.003 0.000 0.232 187 R C 2.363 178.705 176.300 0.070 0.000 1.131 187 R CA 1.112 57.268 56.100 0.093 0.000 0.955 187 R CB -0.448 29.890 30.300 0.064 0.000 0.851 187 R HN 0.113 nan 8.270 nan 0.000 0.432 188 V N 1.791 121.744 119.914 0.065 0.000 2.282 188 V HA -0.329 3.790 4.120 -0.003 0.000 0.249 188 V C 2.412 178.536 176.094 0.051 0.000 1.057 188 V CA 2.027 64.356 62.300 0.049 0.000 1.032 188 V CB -0.400 31.449 31.823 0.043 0.000 0.645 188 V HN 0.312 nan 8.190 nan 0.000 0.447 189 M N -1.081 118.560 119.600 0.069 0.000 2.086 189 M HA -0.169 4.309 4.480 -0.003 0.000 0.261 189 M C 2.128 178.450 176.300 0.037 0.000 1.067 189 M CA 1.946 57.279 55.300 0.054 0.000 1.116 189 M CB -0.451 32.189 32.600 0.067 0.000 1.348 189 M HN 0.251 nan 8.290 nan 0.000 0.407 190 L N -1.029 120.218 121.223 0.041 0.000 2.017 190 L HA -0.186 4.152 4.340 -0.003 0.000 0.208 190 L C 2.469 179.354 176.870 0.024 0.000 1.073 190 L CA 0.902 55.758 54.840 0.027 0.000 0.745 190 L CB -0.730 41.347 42.059 0.030 0.000 0.894 190 L HN 0.131 nan 8.230 nan 0.000 0.432 191 V N 0.453 120.384 119.914 0.028 0.000 2.295 191 V HA -0.326 3.792 4.120 -0.003 0.000 0.246 191 V C 2.109 178.215 176.094 0.021 0.000 1.049 191 V CA 2.251 64.565 62.300 0.023 0.000 1.024 191 V CB -0.641 31.197 31.823 0.025 0.000 0.648 191 V HN 0.520 nan 8.190 nan 0.000 0.447 192 N N -0.527 118.187 118.700 0.023 0.000 2.058 192 N HA -0.170 4.568 4.740 -0.003 0.000 0.191 192 N C 2.026 177.545 175.510 0.016 0.000 1.037 192 N CA 1.570 54.633 53.050 0.020 0.000 0.848 192 N CB -0.211 38.290 38.487 0.023 0.000 1.021 192 N HN 0.312 nan 8.380 nan 0.000 0.422 193 S N 0.674 116.382 115.700 0.014 0.000 2.370 193 S HA -0.155 4.314 4.470 -0.003 0.000 0.226 193 S C 1.890 176.494 174.600 0.006 0.000 1.033 193 S CA 1.131 59.335 58.200 0.007 0.000 1.011 193 S CB -0.191 63.011 63.200 0.003 0.000 0.852 193 S HN 0.237 nan 8.310 nan 0.000 0.457 194 M N 2.284 121.889 119.600 0.009 0.000 2.067 194 M HA -0.048 4.430 4.480 -0.003 0.000 0.260 194 M C 1.509 177.816 176.300 0.012 0.000 1.069 194 M CA 1.568 56.873 55.300 0.009 0.000 1.117 194 M CB -1.019 31.587 32.600 0.010 0.000 1.334 194 M HN 0.270 nan 8.290 nan 0.000 0.407 195 N N -1.484 117.225 118.700 0.014 0.000 2.137 195 N HA -0.180 4.558 4.740 -0.003 0.000 0.190 195 N C 1.312 176.833 175.510 0.017 0.000 1.017 195 N CA 1.863 54.922 53.050 0.016 0.000 0.859 195 N CB -0.183 38.314 38.487 0.017 0.000 1.002 195 N HN 0.440 nan 8.380 nan 0.000 0.428 196 T N 0.172 114.736 114.554 0.016 0.000 2.821 196 T HA -0.068 4.281 4.350 -0.003 0.000 0.267 196 T C 2.089 176.797 174.700 0.013 0.000 1.046 196 T CA 0.672 62.782 62.100 0.016 0.000 1.139 196 T CB -0.193 68.682 68.868 0.011 0.000 0.871 196 T HN 0.013 nan 8.240 nan 0.000 0.454 197 V N 1.395 121.315 119.914 0.009 0.000 2.307 197 V HA -0.147 3.972 4.120 -0.003 0.000 0.245 197 V C 2.517 178.621 176.094 0.018 0.000 1.045 197 V CA 1.503 63.808 62.300 0.009 0.000 1.024 197 V CB -0.428 31.398 31.823 0.005 0.000 0.651 197 V HN 0.439 nan 8.190 nan 0.000 0.449 198 K N 0.244 120.655 120.400 0.018 0.000 2.103 198 K HA -0.249 4.069 4.320 -0.003 0.000 0.207 198 K C 2.125 178.741 176.600 0.026 0.000 1.048 198 K CA 1.995 58.295 56.287 0.021 0.000 0.930 198 K CB -0.180 32.331 32.500 0.018 0.000 0.716 198 K HN 0.798 nan 8.250 nan 0.000 0.444 199 E N 0.695 120.910 120.200 0.027 0.000 2.230 199 E HA -0.105 4.244 4.350 -0.003 0.000 0.192 199 E C 1.873 178.496 176.600 0.038 0.000 0.987 199 E CA 0.499 56.917 56.400 0.031 0.000 0.841 199 E CB -0.160 29.558 29.700 0.030 0.000 0.783 199 E HN 0.214 nan 8.360 nan 0.000 0.481 200 L N 0.818 122.064 121.223 0.038 0.000 2.313 200 L HA 0.006 4.344 4.340 -0.003 0.000 0.214 200 L C 2.516 179.414 176.870 0.048 0.000 1.119 200 L CA 0.185 55.053 54.840 0.046 0.000 0.809 200 L CB -0.233 41.845 42.059 0.033 0.000 0.933 200 L HN 0.305 nan 8.230 nan 0.000 0.449 201 L N 1.247 122.497 121.223 0.045 0.000 1.989 201 L HA -0.151 4.188 4.340 -0.003 0.000 0.211 201 L C -0.159 176.746 176.870 0.060 0.000 1.071 201 L CA 2.042 56.914 54.840 0.054 0.000 0.749 201 L CB -1.356 40.732 42.059 0.049 0.000 0.890 201 L HN 0.216 nan 8.230 nan 0.000 0.431 202 P HA -0.082 nan 4.420 nan 0.000 0.221 202 P C 1.891 179.222 177.300 0.051 0.000 1.150 202 P CA 0.994 64.124 63.100 0.050 0.000 0.800 202 P CB 0.035 31.759 31.700 0.041 0.000 0.787 203 V N 0.695 120.640 119.914 0.052 0.000 2.407 203 V HA -0.196 3.922 4.120 -0.003 0.000 0.248 203 V C 2.664 178.793 176.094 0.058 0.000 1.055 203 V CA 1.305 63.639 62.300 0.056 0.000 1.049 203 V CB -1.128 30.736 31.823 0.068 0.000 0.662 203 V HN 0.077 nan 8.190 nan 0.000 0.455 204 L N -0.429 120.829 121.223 0.059 0.000 2.027 204 L HA -0.164 4.174 4.340 -0.003 0.000 0.206 204 L C 2.358 179.256 176.870 0.047 0.000 1.074 204 L CA 2.051 56.922 54.840 0.052 0.000 0.745 204 L CB -0.193 41.904 42.059 0.064 0.000 0.898 204 L HN 0.254 nan 8.230 nan 0.000 0.433 205 I N -0.644 119.966 120.570 0.066 0.000 2.226 205 I HA -0.294 3.874 4.170 -0.003 0.000 0.245 205 I C 2.574 178.722 176.117 0.052 0.000 1.100 205 I CA 1.264 62.605 61.300 0.068 0.000 1.374 205 I CB -0.293 37.756 38.000 0.082 0.000 1.057 205 I HN 0.191 nan 8.210 nan 0.000 0.413 206 S N 0.813 116.542 115.700 0.048 0.000 2.356 206 S HA -0.179 4.290 4.470 -0.003 0.000 0.223 206 S C 2.324 176.951 174.600 0.046 0.000 1.032 206 S CA 1.316 59.542 58.200 0.043 0.000 1.005 206 S CB -0.503 62.720 63.200 0.039 0.000 0.867 206 S HN 0.544 nan 8.310 nan 0.000 0.449 207 A N 1.333 124.181 122.820 0.046 0.000 1.948 207 A HA -0.138 4.181 4.320 -0.003 0.000 0.220 207 A C 2.148 179.770 177.584 0.063 0.000 1.177 207 A CA 1.698 53.764 52.037 0.049 0.000 0.636 207 A CB -0.614 18.409 19.000 0.038 0.000 0.815 207 A HN 0.494 nan 8.150 nan 0.000 0.449 208 M N -1.374 118.251 119.600 0.043 0.000 2.193 208 M HA -0.079 4.399 4.480 -0.003 0.000 0.265 208 M C 2.136 178.494 176.300 0.098 0.000 1.071 208 M CA 1.441 56.774 55.300 0.056 0.000 1.140 208 M CB -0.229 32.352 32.600 -0.032 0.000 1.369 208 M HN 0.300 nan 8.290 nan 0.000 0.423 209 K N 0.835 121.272 120.400 0.062 0.000 2.034 209 K HA -0.182 4.137 4.320 -0.003 0.000 0.214 209 K C 1.731 178.360 176.600 0.049 0.000 1.051 209 K CA 1.635 57.951 56.287 0.048 0.000 0.931 209 K CB -0.430 32.092 32.500 0.037 0.000 0.715 209 K HN 0.266 nan 8.250 nan 0.000 0.446 210 I N 0.080 120.687 120.570 0.063 0.000 2.208 210 I HA -0.297 3.871 4.170 -0.003 0.000 0.245 210 I C 2.252 178.417 176.117 0.079 0.000 1.097 210 I CA 1.348 62.683 61.300 0.059 0.000 1.363 210 I CB -0.223 37.814 38.000 0.063 0.000 1.051 210 I HN 0.145 nan 8.210 nan 0.000 0.413 211 F N 0.492 120.427 119.950 -0.024 0.000 2.259 211 F HA -0.119 4.406 4.527 -0.003 0.000 0.298 211 F C 2.201 177.983 175.800 -0.030 0.000 1.088 211 F CA 1.144 59.127 58.000 -0.029 0.000 1.358 211 F CB -0.060 38.916 39.000 -0.040 0.000 1.040 211 F HN -0.251 nan 8.300 nan 0.000 0.505 212 V N -0.060 119.779 119.914 -0.123 0.000 2.323 212 V HA -0.247 3.871 4.120 -0.003 0.000 0.244 212 V C 2.353 178.324 176.094 -0.206 0.000 1.041 212 V CA 2.380 64.551 62.300 -0.215 0.000 1.025 212 V CB -0.800 31.002 31.823 -0.035 0.000 0.656 212 V HN 0.400 nan 8.190 nan 0.000 0.451 213 T N 0.289 114.777 114.554 -0.110 0.000 2.652 213 T HA -0.216 4.132 4.350 -0.003 0.000 0.267 213 T C 2.020 176.654 174.700 -0.110 0.000 1.039 213 T CA 2.371 64.420 62.100 -0.085 0.000 1.153 213 T CB -0.516 68.328 68.868 -0.040 0.000 0.863 213 T HN 0.777 nan 8.240 nan 0.000 0.428 214 T N 0.389 114.871 114.554 -0.119 0.000 2.881 214 T HA -0.047 4.301 4.350 -0.003 0.000 0.270 214 T C 1.872 176.465 174.700 -0.177 0.000 1.068 214 T CA 1.055 63.086 62.100 -0.115 0.000 1.131 214 T CB -0.180 68.644 68.868 -0.074 0.000 0.871 214 T HN 0.268 nan 8.240 nan 0.000 0.479 215 K N 1.269 121.483 120.400 -0.310 0.000 2.031 215 K HA 0.030 4.348 4.320 -0.003 0.000 0.205 215 K C 1.795 178.274 176.600 -0.201 0.000 1.049 215 K CA 1.423 57.504 56.287 -0.343 0.000 0.939 215 K CB -0.179 31.961 32.500 -0.599 0.000 0.717 215 K HN 0.531 nan 8.250 nan 0.000 0.438 216 N N -0.331 118.267 118.700 -0.170 0.000 2.336 216 N HA -0.048 4.690 4.740 -0.003 0.000 0.189 216 N C 0.862 176.326 175.510 -0.077 0.000 1.113 216 N CA 0.477 53.463 53.050 -0.108 0.000 0.858 216 N CB 0.470 38.901 38.487 -0.093 0.000 0.970 216 N HN 0.202 nan 8.380 nan 0.000 0.471 217 T N -1.265 113.243 114.554 -0.078 0.000 3.160 217 T HA 0.130 4.479 4.350 -0.003 0.000 0.257 217 T C 0.663 175.331 174.700 -0.053 0.000 1.147 217 T CA 0.231 62.298 62.100 -0.055 0.000 1.064 217 T CB -0.144 68.695 68.868 -0.048 0.000 0.949 217 T HN 0.059 nan 8.240 nan 0.000 0.526 218 K N -0.124 120.236 120.400 -0.068 0.000 3.434 218 K HA -0.195 4.123 4.320 -0.003 0.000 0.303 218 K C 0.795 177.366 176.600 -0.048 0.000 1.351 218 K CA 0.696 56.948 56.287 -0.058 0.000 0.900 218 K CB -1.976 30.499 32.500 -0.042 0.000 1.385 218 K HN 0.694 nan 8.250 nan 0.000 0.477 219 S N -2.498 113.171 115.700 -0.052 0.000 6.462 219 S HA 0.016 4.485 4.470 -0.003 0.000 0.096 219 S C 1.160 175.739 174.600 -0.034 0.000 1.299 219 S CA -0.248 57.930 58.200 -0.038 0.000 1.233 219 S CB -0.004 63.180 63.200 -0.025 0.000 1.853 219 S HN 0.110 nan 8.310 nan 0.000 0.591 220 Q N 1.470 121.254 119.800 -0.027 0.000 0.897 220 Q HA -0.058 4.280 4.340 -0.003 0.000 0.812 220 Q C 1.519 177.515 176.000 -0.005 0.000 0.910 220 Q CA 1.778 57.572 55.803 -0.015 0.000 0.856 220 Q CB -1.043 27.688 28.738 -0.011 0.000 0.911 220 Q HN 0.801 nan 8.270 nan 0.000 0.235 221 G N 0.890 109.689 108.800 -0.001 0.000 3.375 221 G HA2 -0.000 3.958 3.960 -0.003 0.000 0.247 221 G HA3 -0.000 3.958 3.960 -0.003 0.000 0.247 221 G C 0.855 175.774 174.900 0.031 0.000 1.343 221 G CA -0.204 44.903 45.100 0.012 0.000 1.368 221 G HN 0.438 nan 8.290 nan 0.000 0.549 222 I N -0.217 120.373 120.570 0.033 0.000 2.264 222 I HA -0.173 3.995 4.170 -0.003 0.000 0.248 222 I C 2.470 178.664 176.117 0.129 0.000 1.111 222 I CA 1.692 63.039 61.300 0.078 0.000 1.382 222 I CB 0.109 38.134 38.000 0.042 0.000 1.060 222 I HN 0.376 nan 8.210 nan 0.000 0.418 223 E N 1.088 121.335 120.200 0.077 0.000 2.153 223 E HA -0.283 4.065 4.350 -0.003 0.000 0.194 223 E C 1.902 178.532 176.600 0.050 0.000 0.988 223 E CA 1.476 57.913 56.400 0.062 0.000 0.811 223 E CB -0.008 29.713 29.700 0.036 0.000 0.746 223 E HN 0.413 nan 8.360 nan 0.000 0.466 224 E N -0.266 119.961 120.200 0.045 0.000 2.051 224 E HA 0.097 4.445 4.350 -0.003 0.000 0.189 224 E C 1.870 178.494 176.600 0.040 0.000 0.979 224 E CA 1.326 57.743 56.400 0.028 0.000 0.803 224 E CB -0.510 29.200 29.700 0.017 0.000 0.761 224 E HN 0.317 nan 8.360 nan 0.000 0.451 225 A N 0.470 123.336 122.820 0.077 0.000 1.978 225 A HA -0.164 4.155 4.320 -0.003 0.000 0.220 225 A C 2.207 179.853 177.584 0.102 0.000 1.170 225 A CA 1.428 53.532 52.037 0.112 0.000 0.636 225 A CB -0.682 18.424 19.000 0.176 0.000 0.810 225 A HN 0.340 nan 8.150 nan 0.000 0.448 226 L N 0.443 121.723 121.223 0.094 0.000 2.027 226 L HA -0.162 4.176 4.340 -0.003 0.000 0.206 226 L C 2.477 179.308 176.870 -0.066 0.000 1.074 226 L CA 2.494 57.298 54.840 -0.059 0.000 0.745 226 L CB -0.352 41.702 42.059 -0.009 0.000 0.898 226 L HN 0.521 nan 8.230 nan 0.000 0.433 227 K N -1.519 118.874 120.400 -0.010 0.000 2.366 227 K HA -0.058 4.260 4.320 -0.003 0.000 0.198 227 K C 1.507 178.130 176.600 0.037 0.000 1.044 227 K CA 1.420 57.712 56.287 0.007 0.000 0.973 227 K CB -0.555 31.952 32.500 0.012 0.000 0.767 227 K HN 0.498 nan 8.250 nan 0.000 0.475 228 N N 1.158 119.872 118.700 0.023 0.000 2.250 228 N HA -0.066 4.673 4.740 -0.003 0.000 0.181 228 N C 1.994 177.557 175.510 0.087 0.000 1.017 228 N CA 0.177 53.255 53.050 0.047 0.000 0.866 228 N CB 0.049 38.542 38.487 0.010 0.000 0.985 228 N HN 0.204 nan 8.380 nan 0.000 0.429 229 R N 1.620 122.130 120.500 0.017 0.000 2.073 229 R HA -0.062 4.276 4.340 -0.003 0.000 0.234 229 R C 1.466 177.749 176.300 -0.028 0.000 1.134 229 R CA 1.460 57.543 56.100 -0.028 0.000 0.952 229 R CB -0.216 30.003 30.300 -0.134 0.000 0.850 229 R HN 0.338 nan 8.270 nan 0.000 0.433 230 N N -0.478 118.201 118.700 -0.035 0.000 2.120 230 N HA -0.199 4.540 4.740 -0.003 0.000 0.188 230 N C 1.703 177.232 175.510 0.032 0.000 1.024 230 N CA 1.288 54.322 53.050 -0.028 0.000 0.852 230 N CB -0.214 38.255 38.487 -0.030 0.000 1.003 230 N HN 0.157 nan 8.380 nan 0.000 0.424 231 F N 2.042 121.964 119.950 -0.047 0.000 2.134 231 F HA -0.171 4.355 4.527 -0.003 0.000 0.299 231 F C 2.325 178.111 175.800 -0.024 0.000 1.097 231 F CA 1.272 59.254 58.000 -0.030 0.000 1.264 231 F CB -0.550 38.437 39.000 -0.022 0.000 1.001 231 F HN -0.107 nan 8.300 nan 0.000 0.479 232 T N 0.063 114.680 114.554 0.105 0.000 2.746 232 T HA -0.156 4.192 4.350 -0.003 0.000 0.267 232 T C 2.138 176.781 174.700 -0.094 0.000 1.039 232 T CA 1.550 63.656 62.100 0.010 0.000 1.142 232 T CB -0.594 68.332 68.868 0.097 0.000 0.866 232 T HN 0.150 nan 8.240 nan 0.000 0.444 233 V N 1.433 121.302 119.914 -0.074 0.000 2.358 233 V HA -0.145 3.973 4.120 -0.003 0.000 0.246 233 V C 2.427 178.454 176.094 -0.111 0.000 1.047 233 V CA 1.640 63.895 62.300 -0.075 0.000 1.035 233 V CB -0.523 31.260 31.823 -0.067 0.000 0.658 233 V HN 0.555 nan 8.190 nan 0.000 0.452 234 E N -0.534 119.571 120.200 -0.160 0.000 2.106 234 E HA -0.183 4.165 4.350 -0.003 0.000 0.192 234 E C 2.279 178.736 176.600 -0.238 0.000 0.984 234 E CA 0.732 57.025 56.400 -0.178 0.000 0.806 234 E CB -0.102 29.491 29.700 -0.179 0.000 0.750 234 E HN 0.262 nan 8.360 nan 0.000 0.458 235 K N 0.583 120.752 120.400 -0.386 0.000 2.103 235 K HA -0.000 4.318 4.320 -0.003 0.000 0.204 235 K C 1.998 178.487 176.600 -0.184 0.000 1.052 235 K CA 1.102 57.168 56.287 -0.368 0.000 0.945 235 K CB -0.119 32.034 32.500 -0.579 0.000 0.722 235 K HN 0.172 nan 8.250 nan 0.000 0.443 236 M N 0.046 119.563 119.600 -0.138 0.000 2.099 236 M HA -0.129 4.350 4.480 -0.003 0.000 0.262 236 M C 2.084 178.351 176.300 -0.055 0.000 1.067 236 M CA 1.482 56.742 55.300 -0.068 0.000 1.124 236 M CB -0.209 32.371 32.600 -0.033 0.000 1.353 236 M HN -0.061 nan 8.290 nan 0.000 0.410 237 S N 0.731 116.394 115.700 -0.062 0.000 2.399 237 S HA -0.073 4.395 4.470 -0.003 0.000 0.231 237 S C 2.086 176.656 174.600 -0.050 0.000 1.022 237 S CA 1.194 59.367 58.200 -0.045 0.000 0.983 237 S CB -0.409 62.765 63.200 -0.043 0.000 0.803 237 S HN 0.543 nan 8.310 nan 0.000 0.480 238 A N 1.931 124.709 122.820 -0.071 0.000 1.877 238 A HA -0.124 4.195 4.320 -0.003 0.000 0.216 238 A C 2.117 179.674 177.584 -0.046 0.000 1.186 238 A CA 1.261 53.261 52.037 -0.062 0.000 0.620 238 A CB -0.421 18.529 19.000 -0.083 0.000 0.822 238 A HN 0.300 nan 8.150 nan 0.000 0.443 239 E N 0.033 120.205 120.200 -0.047 0.000 2.106 239 E HA -0.108 4.240 4.350 -0.003 0.000 0.192 239 E C 1.966 178.553 176.600 -0.022 0.000 0.984 239 E CA 0.944 57.326 56.400 -0.030 0.000 0.806 239 E CB -0.420 29.265 29.700 -0.026 0.000 0.750 239 E HN 0.734 nan 8.360 nan 0.000 0.458 240 I N 1.570 122.126 120.570 -0.022 0.000 2.315 240 I HA -0.243 3.925 4.170 -0.003 0.000 0.248 240 I C 1.968 178.074 176.117 -0.018 0.000 1.117 240 I CA 0.691 61.981 61.300 -0.016 0.000 1.404 240 I CB -0.285 37.709 38.000 -0.010 0.000 1.071 240 I HN 0.042 nan 8.210 nan 0.000 0.419 241 N N 0.692 119.379 118.700 -0.022 0.000 2.142 241 N HA -0.208 4.530 4.740 -0.003 0.000 0.186 241 N C 1.845 177.340 175.510 -0.024 0.000 1.023 241 N CA 1.226 54.262 53.050 -0.023 0.000 0.852 241 N CB -0.227 38.245 38.487 -0.025 0.000 0.998 241 N HN 0.292 nan 8.380 nan 0.000 0.424 242 E N 1.340 121.526 120.200 -0.024 0.000 2.085 242 E HA -0.036 4.312 4.350 -0.003 0.000 0.194 242 E C 2.004 178.590 176.600 -0.023 0.000 0.994 242 E CA 0.745 57.131 56.400 -0.022 0.000 0.801 242 E CB -0.313 29.377 29.700 -0.017 0.000 0.743 242 E HN 0.335 nan 8.360 nan 0.000 0.453 243 I N 0.055 120.613 120.570 -0.019 0.000 2.208 243 I HA -0.291 3.877 4.170 -0.003 0.000 0.245 243 I C 2.210 178.312 176.117 -0.025 0.000 1.097 243 I CA 1.119 62.408 61.300 -0.018 0.000 1.363 243 I CB -0.261 37.732 38.000 -0.012 0.000 1.051 243 I HN 0.179 nan 8.210 nan 0.000 0.413 244 I N 0.122 120.677 120.570 -0.025 0.000 2.252 244 I HA -0.282 3.886 4.170 -0.003 0.000 0.245 244 I C 2.787 178.882 176.117 -0.037 0.000 1.102 244 I CA 1.138 62.421 61.300 -0.028 0.000 1.385 244 I CB -0.399 37.586 38.000 -0.024 0.000 1.064 244 I HN 0.185 nan 8.210 nan 0.000 0.414 245 R N 0.779 121.254 120.500 -0.040 0.000 2.081 245 R HA -0.144 4.194 4.340 -0.003 0.000 0.235 245 R C 2.217 178.470 176.300 -0.078 0.000 1.131 245 R CA 1.599 57.668 56.100 -0.051 0.000 0.960 245 R CB -0.123 30.151 30.300 -0.044 0.000 0.856 245 R HN 0.172 nan 8.270 nan 0.000 0.436 246 V N 1.263 121.129 119.914 -0.082 0.000 2.591 246 V HA -0.163 3.955 4.120 -0.003 0.000 0.249 246 V C 2.287 178.297 176.094 -0.141 0.000 1.053 246 V CA 1.184 63.404 62.300 -0.135 0.000 1.068 246 V CB -0.263 31.506 31.823 -0.090 0.000 0.689 246 V HN 0.326 nan 8.190 nan 0.000 0.462 247 L N -0.318 120.860 121.223 -0.074 0.000 2.187 247 L HA -0.240 4.098 4.340 -0.003 0.000 0.213 247 L C 2.329 179.175 176.870 -0.041 0.000 1.100 247 L CA 1.539 56.353 54.840 -0.044 0.000 0.765 247 L CB -0.418 41.628 42.059 -0.022 0.000 0.904 247 L HN 0.408 nan 8.230 nan 0.000 0.437 248 Q N -0.665 119.096 119.800 -0.065 0.000 2.403 248 Q HA 0.081 4.419 4.340 -0.003 0.000 0.203 248 Q C -0.422 175.526 176.000 -0.086 0.000 0.932 248 Q CA -0.180 55.589 55.803 -0.057 0.000 0.945 248 Q CB 0.426 29.131 28.738 -0.055 0.000 1.045 248 Q HN 0.232 nan 8.270 nan 0.000 0.511 249 L N -0.124 121.012 121.223 -0.145 0.000 2.357 249 L HA 0.421 4.759 4.340 -0.003 0.000 0.273 249 L C 0.350 177.163 176.870 -0.095 0.000 1.080 249 L CA 0.494 55.211 54.840 -0.205 0.000 0.803 249 L CB 1.606 43.358 42.059 -0.511 0.000 1.174 249 L HN -0.149 nan 8.230 nan 0.000 0.443 250 T N 0.000 114.502 114.554 -0.087 0.000 3.816 250 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 250 T CA 0.000 62.059 62.100 -0.068 0.000 1.349 250 T CB 0.000 68.626 68.868 -0.403 0.000 0.612 250 T HN 0.000 nan 8.240 nan 0.000 0.658