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 3kae_1_D DATA FIRST_RESID 3 DATA SEQUENCE SKLIGKICKS IRYRDYETAI FLAACLLPCK XXYRMLMSIV LYLNGEYTRA DATA SEQUENCE LFHLHKLNTC TSKYYESLCY KKKKDYKKAI KSLESILEGK VERDPDVDAR DATA SEQUENCE IQEMFVDPGD EEFFESLLGD LCTLSGYREE GIGHYVRSFG KSFLFSPVEN DATA SEQUENCE LLLENKVPQK RXXXXXXXXX XXGIEEEYVS DSIEFHESLS PSLVKKYMEH DATA SEQUENCE VPGIGSYFIS NAARRYFNLG MNDKSKACFE LVRRKDPMFL 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.605 174.600 0.009 0.000 1.055 3 S CA 0.000 58.205 58.200 0.008 0.000 1.107 3 S CB 0.000 63.206 63.200 0.010 0.000 0.593 4 K N 1.989 122.395 120.400 0.010 0.000 2.360 4 K HA 0.175 4.498 4.320 0.004 0.000 0.201 4 K C 1.761 178.370 176.600 0.015 0.000 1.046 4 K CA 1.701 57.995 56.287 0.011 0.000 0.945 4 K CB -1.016 31.491 32.500 0.011 0.000 0.750 4 K HN 0.614 nan 8.250 nan 0.000 0.464 5 L N 0.161 121.396 121.223 0.018 0.000 2.191 5 L HA -0.161 4.181 4.340 0.004 0.000 0.212 5 L C 2.306 179.190 176.870 0.023 0.000 1.103 5 L CA 0.636 55.491 54.840 0.025 0.000 0.769 5 L CB -0.504 41.571 42.059 0.026 0.000 0.908 5 L HN 0.301 nan 8.230 nan 0.000 0.438 6 I N 0.263 120.841 120.570 0.014 0.000 2.113 6 I HA -0.209 3.964 4.170 0.004 0.000 0.238 6 I C 2.717 178.842 176.117 0.013 0.000 1.070 6 I CA 1.892 63.197 61.300 0.008 0.000 1.332 6 I CB -1.911 36.087 38.000 -0.003 0.000 1.044 6 I HN 0.229 nan 8.210 nan 0.000 0.402 7 G N 0.896 109.703 108.800 0.012 0.000 2.469 7 G HA2 -0.274 3.689 3.960 0.004 0.000 0.220 7 G HA3 -0.274 3.689 3.960 0.004 0.000 0.220 7 G C 1.807 176.724 174.900 0.029 0.000 1.136 7 G CA 0.685 45.795 45.100 0.017 0.000 0.759 7 G HN 0.385 nan 8.290 nan 0.000 0.562 8 K N -0.305 120.112 120.400 0.028 0.000 2.103 8 K HA 0.113 4.435 4.320 0.004 0.000 0.204 8 K C 2.468 179.097 176.600 0.048 0.000 1.052 8 K CA 0.631 56.938 56.287 0.033 0.000 0.945 8 K CB -0.146 32.371 32.500 0.029 0.000 0.722 8 K HN 0.353 nan 8.250 nan 0.000 0.443 9 I N 0.806 121.405 120.570 0.048 0.000 2.202 9 I HA -0.329 3.843 4.170 0.004 0.000 0.242 9 I C 2.433 178.592 176.117 0.070 0.000 1.091 9 I CA 0.914 62.250 61.300 0.059 0.000 1.368 9 I CB -0.362 37.665 38.000 0.044 0.000 1.058 9 I HN 0.200 nan 8.210 nan 0.000 0.410 10 C N 0.575 119.906 119.300 0.052 0.000 2.413 10 C HA -0.203 4.259 4.460 0.004 0.000 0.276 10 C C 2.813 177.854 174.990 0.085 0.000 1.248 10 C CA 0.957 60.008 59.018 0.055 0.000 1.742 10 C CB -0.995 26.762 27.740 0.029 0.000 2.017 10 C HN 0.446 nan 8.230 nan 0.000 0.481 11 K N 0.906 121.364 120.400 0.097 0.000 2.147 11 K HA -0.133 4.189 4.320 0.004 0.000 0.205 11 K C 2.047 178.783 176.600 0.228 0.000 1.049 11 K CA 1.582 57.968 56.287 0.165 0.000 0.936 11 K CB -0.080 32.497 32.500 0.130 0.000 0.722 11 K HN 0.437 nan 8.250 nan 0.000 0.446 12 S N 0.741 116.525 115.700 0.139 0.000 2.406 12 S HA -0.033 4.439 4.470 0.004 0.000 0.228 12 S C 1.814 176.490 174.600 0.126 0.000 1.020 12 S CA 0.807 59.080 58.200 0.123 0.000 0.965 12 S CB -0.111 63.139 63.200 0.085 0.000 0.798 12 S HN 0.235 nan 8.310 nan 0.000 0.488 13 I N 1.658 122.322 120.570 0.156 0.000 2.163 13 I HA -0.180 3.992 4.170 0.004 0.000 0.240 13 I C 2.646 178.828 176.117 0.108 0.000 1.081 13 I CA 1.261 62.689 61.300 0.213 0.000 1.353 13 I CB -0.302 37.825 38.000 0.211 0.000 1.054 13 I HN 0.195 nan 8.210 nan 0.000 0.407 14 R N 0.465 121.006 120.500 0.069 0.000 2.185 14 R HA -0.235 4.107 4.340 0.004 0.000 0.247 14 R C 1.652 177.842 176.300 -0.183 0.000 1.159 14 R CA 1.890 57.959 56.100 -0.053 0.000 0.988 14 R CB -0.324 29.928 30.300 -0.080 0.000 0.871 14 R HN 0.363 nan 8.270 nan 0.000 0.458 15 Y N 0.323 120.586 120.300 -0.062 0.000 2.457 15 Y HA 0.249 4.802 4.550 0.005 0.000 0.263 15 Y C 0.280 176.064 175.900 -0.194 0.000 1.164 15 Y CA -0.181 57.861 58.100 -0.097 0.000 1.274 15 Y CB 0.632 39.047 38.460 -0.076 0.000 1.097 15 Y HN -0.008 nan 8.280 nan 0.000 0.523 16 R N -0.205 120.163 120.500 -0.220 0.000 3.875 16 R HA -0.238 4.105 4.340 0.004 0.000 0.321 16 R C -0.703 175.198 176.300 -0.666 0.000 1.196 16 R CA 0.941 56.631 56.100 -0.684 0.000 0.868 16 R CB -2.453 27.594 30.300 -0.421 0.000 1.333 16 R HN 0.372 nan 8.270 nan 0.000 0.522 17 D N 0.310 120.523 120.400 -0.311 0.000 2.522 17 D HA 0.133 4.776 4.640 0.004 0.000 0.218 17 D C 0.749 177.011 176.300 -0.063 0.000 1.149 17 D CA -0.253 53.651 54.000 -0.160 0.000 0.981 17 D CB -0.002 40.765 40.800 -0.055 0.000 1.041 17 D HN 0.076 nan 8.370 nan 0.000 0.518 18 Y N 1.271 121.586 120.300 0.025 0.000 2.286 18 Y HA -0.024 4.528 4.550 0.004 0.000 0.293 18 Y C 2.141 178.050 175.900 0.016 0.000 1.124 18 Y CA 0.348 58.458 58.100 0.017 0.000 1.178 18 Y CB -0.150 38.311 38.460 0.002 0.000 1.010 18 Y HN 0.316 nan 8.280 nan 0.000 0.536 19 E N -0.104 120.188 120.200 0.152 0.000 2.086 19 E HA -0.196 4.156 4.350 0.004 0.000 0.200 19 E C 2.117 178.783 176.600 0.109 0.000 1.012 19 E CA 2.028 58.487 56.400 0.099 0.000 0.812 19 E CB -0.883 28.847 29.700 0.050 0.000 0.743 19 E HN 0.406 nan 8.360 nan 0.000 0.453 20 T N 1.319 115.918 114.554 0.074 0.000 2.720 20 T HA -0.143 4.210 4.350 0.004 0.000 0.268 20 T C 1.942 176.726 174.700 0.139 0.000 1.037 20 T CA 1.753 63.899 62.100 0.076 0.000 1.144 20 T CB -0.273 68.606 68.868 0.019 0.000 0.864 20 T HN 0.331 nan 8.240 nan 0.000 0.444 21 A N 0.903 123.804 122.820 0.134 0.000 1.898 21 A HA 0.021 4.343 4.320 0.004 0.000 0.216 21 A C 2.291 179.933 177.584 0.097 0.000 1.181 21 A CA 1.078 53.191 52.037 0.126 0.000 0.620 21 A CB -0.718 18.381 19.000 0.165 0.000 0.819 21 A HN 0.520 nan 8.150 nan 0.000 0.442 22 I N -1.944 118.685 120.570 0.098 0.000 2.179 22 I HA -0.236 3.936 4.170 0.004 0.000 0.242 22 I C 2.354 178.507 176.117 0.059 0.000 1.088 22 I CA 1.670 62.996 61.300 0.043 0.000 1.357 22 I CB -0.381 37.639 38.000 0.034 0.000 1.051 22 I HN 0.437 nan 8.210 nan 0.000 0.409 23 F N 1.623 121.567 119.950 -0.009 0.000 2.069 23 F HA -0.225 4.304 4.527 0.004 0.000 0.298 23 F C 2.267 178.062 175.800 -0.008 0.000 1.113 23 F CA 1.746 59.740 58.000 -0.010 0.000 1.214 23 F CB -0.292 38.704 39.000 -0.006 0.000 0.978 23 F HN -0.129 nan 8.300 nan 0.000 0.474 24 L N -0.265 121.116 121.223 0.264 0.000 2.191 24 L HA -0.202 4.140 4.340 0.004 0.000 0.212 24 L C 2.676 179.551 176.870 0.007 0.000 1.103 24 L CA 0.982 55.907 54.840 0.143 0.000 0.769 24 L CB -1.132 41.014 42.059 0.145 0.000 0.908 24 L HN 0.289 nan 8.230 nan 0.000 0.438 25 A N 0.055 122.868 122.820 -0.012 0.000 1.897 25 A HA -0.072 4.250 4.320 0.004 0.000 0.215 25 A C 2.560 180.089 177.584 -0.090 0.000 1.181 25 A CA 1.375 53.384 52.037 -0.046 0.000 0.620 25 A CB -0.571 18.394 19.000 -0.058 0.000 0.821 25 A HN 0.361 nan 8.150 nan 0.000 0.443 26 A N -0.870 121.862 122.820 -0.146 0.000 1.978 26 A HA -0.190 4.133 4.320 0.004 0.000 0.220 26 A C 2.215 179.685 177.584 -0.190 0.000 1.170 26 A CA 1.732 53.661 52.037 -0.180 0.000 0.636 26 A CB -1.246 17.598 19.000 -0.260 0.000 0.810 26 A HN 0.609 nan 8.150 nan 0.000 0.448 27 C N -1.655 117.506 119.300 -0.231 0.000 2.435 27 C HA 0.022 4.484 4.460 0.004 0.000 0.279 27 C C 2.390 177.335 174.990 -0.075 0.000 1.321 27 C CA 0.999 59.918 59.018 -0.165 0.000 1.752 27 C CB -1.239 26.425 27.740 -0.126 0.000 1.959 27 C HN 0.612 nan 8.230 nan 0.000 0.500 28 L N 0.157 121.347 121.223 -0.055 0.000 2.307 28 L HA 0.157 4.500 4.340 0.004 0.000 0.211 28 L C 2.183 179.046 176.870 -0.012 0.000 1.099 28 L CA 1.208 56.034 54.840 -0.022 0.000 0.816 28 L CB -0.659 41.392 42.059 -0.012 0.000 0.952 28 L HN 0.277 nan 8.230 nan 0.000 0.455 29 L N 0.310 121.524 121.223 -0.014 0.000 2.054 29 L HA -0.227 4.116 4.340 0.004 0.000 0.220 29 L C -0.682 176.197 176.870 0.014 0.000 1.081 29 L CA 1.186 56.033 54.840 0.012 0.000 0.780 29 L CB -1.874 40.203 42.059 0.030 0.000 0.893 29 L HN 0.248 nan 8.230 nan 0.000 0.438 30 P HA -0.058 nan 4.420 nan 0.000 0.272 30 P C -0.322 176.982 177.300 0.007 0.000 1.542 30 P CA 0.744 63.847 63.100 0.004 0.000 0.846 30 P CB -0.429 31.269 31.700 -0.004 0.000 1.782 31 C N -1.859 117.448 119.300 0.012 0.000 3.861 31 C HA 0.440 4.903 4.460 0.004 0.000 0.356 31 C C 0.666 175.669 174.990 0.021 0.000 2.866 31 C CA 0.345 59.371 59.018 0.014 0.000 1.551 31 C CB -0.989 26.758 27.740 0.011 0.000 2.907 31 C HN 0.448 nan 8.230 nan 0.000 0.387 36 R N 0.161 120.690 120.500 0.049 0.000 2.200 36 R HA 0.005 4.347 4.340 0.004 0.000 0.208 36 R C 2.090 178.397 176.300 0.011 0.000 1.033 36 R CA 1.435 57.562 56.100 0.044 0.000 1.000 36 R CB -0.068 30.285 30.300 0.088 0.000 0.906 36 R HN 0.547 nan 8.270 nan 0.000 0.462 37 M N 0.810 120.420 119.600 0.017 0.000 2.080 37 M HA -0.165 4.317 4.480 0.004 0.000 0.260 37 M C 1.841 178.127 176.300 -0.024 0.000 1.068 37 M CA 1.459 56.749 55.300 -0.017 0.000 1.109 37 M CB -0.493 32.092 32.600 -0.025 0.000 1.342 37 M HN 0.254 nan 8.290 nan 0.000 0.405 38 L N -0.198 121.048 121.223 0.038 0.000 2.083 38 L HA -0.171 4.172 4.340 0.004 0.000 0.209 38 L C 2.296 179.118 176.870 -0.079 0.000 1.083 38 L CA 2.119 56.957 54.840 -0.003 0.000 0.752 38 L CB -0.930 41.139 42.059 0.016 0.000 0.899 38 L HN 0.508 nan 8.230 nan 0.000 0.433 39 M N -0.967 118.568 119.600 -0.109 0.000 2.086 39 M HA -0.179 4.304 4.480 0.004 0.000 0.261 39 M C 2.307 178.469 176.300 -0.230 0.000 1.067 39 M CA 2.137 57.315 55.300 -0.202 0.000 1.116 39 M CB -0.657 31.752 32.600 -0.319 0.000 1.348 39 M HN 0.262 nan 8.290 nan 0.000 0.407 40 S N 0.558 116.141 115.700 -0.195 0.000 2.359 40 S HA -0.117 4.355 4.470 0.004 0.000 0.224 40 S C 1.907 176.401 174.600 -0.177 0.000 1.035 40 S CA 1.777 59.889 58.200 -0.147 0.000 1.018 40 S CB -0.642 62.496 63.200 -0.104 0.000 0.876 40 S HN 0.579 nan 8.310 nan 0.000 0.448 41 I N 1.054 121.450 120.570 -0.291 0.000 2.142 41 I HA -0.161 4.011 4.170 0.004 0.000 0.240 41 I C 2.193 178.226 176.117 -0.141 0.000 1.078 41 I CA 1.098 62.177 61.300 -0.369 0.000 1.343 41 I CB -0.625 37.142 38.000 -0.389 0.000 1.046 41 I HN 0.152 nan 8.210 nan 0.000 0.405 42 V N 0.654 120.484 119.914 -0.141 0.000 2.469 42 V HA -0.268 3.855 4.120 0.004 0.000 0.251 42 V C 2.390 178.358 176.094 -0.209 0.000 1.064 42 V CA 1.381 63.584 62.300 -0.163 0.000 1.066 42 V CB -0.517 31.263 31.823 -0.072 0.000 0.667 42 V HN 0.315 nan 8.190 nan 0.000 0.461 43 L N -1.039 120.095 121.223 -0.149 0.000 2.056 43 L HA -0.126 4.216 4.340 0.004 0.000 0.207 43 L C 2.228 179.000 176.870 -0.163 0.000 1.078 43 L CA 1.893 56.645 54.840 -0.148 0.000 0.749 43 L CB -1.146 40.845 42.059 -0.112 0.000 0.901 43 L HN 0.490 nan 8.230 nan 0.000 0.433 44 Y N -0.333 119.872 120.300 -0.158 0.000 2.114 44 Y HA -0.251 4.301 4.550 0.003 0.000 0.284 44 Y C 2.364 178.195 175.900 -0.115 0.000 1.143 44 Y CA 1.713 59.789 58.100 -0.039 0.000 1.135 44 Y CB -0.271 38.298 38.460 0.182 0.000 0.980 44 Y HN 0.101 nan 8.280 nan 0.000 0.499 45 L N 0.524 121.677 121.223 -0.117 0.000 2.127 45 L HA -0.282 4.060 4.340 0.004 0.000 0.211 45 L C 2.117 178.623 176.870 -0.608 0.000 1.089 45 L CA 1.781 56.381 54.840 -0.400 0.000 0.757 45 L CB -0.617 41.023 42.059 -0.698 0.000 0.899 45 L HN 0.417 nan 8.230 nan 0.000 0.434 46 N N -0.215 118.156 118.700 -0.549 0.000 2.398 46 N HA -0.039 4.703 4.740 0.004 0.000 0.188 46 N C 1.117 176.457 175.510 -0.284 0.000 1.122 46 N CA 0.587 53.463 53.050 -0.290 0.000 0.866 46 N CB 0.328 38.722 38.487 -0.156 0.000 0.970 46 N HN 0.394 nan 8.380 nan 0.000 0.462 47 G N 1.178 109.681 108.800 -0.495 0.000 2.143 47 G HA2 -0.234 3.728 3.960 0.004 0.000 0.249 47 G HA3 -0.234 3.728 3.960 0.004 0.000 0.249 47 G C -0.366 173.913 174.900 -1.036 0.000 0.981 47 G CA -0.113 44.550 45.100 -0.729 0.000 0.665 47 G HN 0.530 nan 8.290 nan 0.000 0.528 48 E N 0.291 120.015 120.200 -0.794 0.000 2.373 48 E HA 0.436 4.789 4.350 0.004 0.000 0.233 48 E C 0.630 176.990 176.600 -0.401 0.000 1.035 48 E CA -0.797 55.303 56.400 -0.499 0.000 0.930 48 E CB 0.137 29.690 29.700 -0.245 0.000 1.278 48 E HN 0.507 nan 8.360 nan 0.000 0.452 49 Y N 0.205 120.481 120.300 -0.039 0.000 2.220 49 Y HA -0.160 4.392 4.550 0.003 0.000 0.291 49 Y C 2.482 178.374 175.900 -0.014 0.000 1.129 49 Y CA 0.923 59.021 58.100 -0.004 0.000 1.161 49 Y CB -0.535 37.925 38.460 -0.001 0.000 0.997 49 Y HN 0.258 nan 8.280 nan 0.000 0.522 50 T N 0.185 114.803 114.554 0.108 0.000 2.788 50 T HA -0.135 4.217 4.350 0.004 0.000 0.268 50 T C 1.915 176.652 174.700 0.061 0.000 1.044 50 T CA 1.342 63.487 62.100 0.075 0.000 1.139 50 T CB -0.187 68.725 68.868 0.074 0.000 0.867 50 T HN 0.290 nan 8.240 nan 0.000 0.454 51 R N 0.818 121.338 120.500 0.034 0.000 2.092 51 R HA 0.128 4.470 4.340 0.004 0.000 0.231 51 R C 2.780 179.168 176.300 0.145 0.000 1.119 51 R CA 1.099 57.233 56.100 0.056 0.000 0.970 51 R CB -0.344 29.953 30.300 -0.006 0.000 0.864 51 R HN 0.360 nan 8.270 nan 0.000 0.440 52 A N 0.956 123.823 122.820 0.079 0.000 1.968 52 A HA -0.064 4.258 4.320 0.004 0.000 0.217 52 A C 2.095 179.706 177.584 0.046 0.000 1.169 52 A CA 0.858 52.948 52.037 0.089 0.000 0.638 52 A CB -0.317 18.742 19.000 0.099 0.000 0.812 52 A HN 0.161 nan 8.150 nan 0.000 0.446 53 L N -1.914 119.275 121.223 -0.056 0.000 2.093 53 L HA -0.139 4.203 4.340 0.004 0.000 0.208 53 L C 2.412 178.992 176.870 -0.483 0.000 1.085 53 L CA 1.442 56.073 54.840 -0.349 0.000 0.755 53 L CB -0.508 41.316 42.059 -0.391 0.000 0.904 53 L HN 0.521 nan 8.230 nan 0.000 0.435 54 F N 0.371 120.152 119.950 -0.281 0.000 2.091 54 F HA -0.329 4.200 4.527 0.004 0.000 0.299 54 F C 2.692 178.363 175.800 -0.214 0.000 1.103 54 F CA 1.903 59.780 58.000 -0.205 0.000 1.228 54 F CB -0.391 38.525 39.000 -0.139 0.000 0.984 54 F HN 0.155 nan 8.300 nan 0.000 0.477 55 H N -0.180 118.997 119.070 0.179 0.000 2.428 55 H HA -0.029 4.529 4.556 0.004 0.000 0.296 55 H C 2.398 177.692 175.328 -0.057 0.000 1.062 55 H CA 1.682 57.783 56.048 0.087 0.000 1.350 55 H CB -0.292 29.535 29.762 0.107 0.000 1.403 55 H HN 0.346 nan 8.280 nan 0.000 0.533 56 L N 0.148 121.364 121.223 -0.011 0.000 2.109 56 L HA -0.153 4.190 4.340 0.004 0.000 0.207 56 L C 2.498 179.361 176.870 -0.012 0.000 1.086 56 L CA 0.663 55.478 54.840 -0.041 0.000 0.760 56 L CB -0.373 41.639 42.059 -0.079 0.000 0.910 56 L HN 0.264 nan 8.230 nan 0.000 0.437 57 H N 0.893 119.925 119.070 -0.064 0.000 2.422 57 H HA -0.133 4.425 4.556 0.004 0.000 0.298 57 H C 1.806 177.071 175.328 -0.105 0.000 1.098 57 H CA 0.988 56.983 56.048 -0.088 0.000 1.315 57 H CB -0.198 29.482 29.762 -0.138 0.000 1.382 57 H HN 0.338 nan 8.280 nan 0.000 0.523 58 K N 0.456 120.846 120.400 -0.017 0.000 2.525 58 K HA 0.112 4.435 4.320 0.004 0.000 0.192 58 K C 0.393 176.984 176.600 -0.014 0.000 1.029 58 K CA 0.294 56.552 56.287 -0.049 0.000 1.029 58 K CB 0.515 32.961 32.500 -0.089 0.000 0.814 58 K HN 0.159 nan 8.250 nan 0.000 0.503 59 L N -0.210 121.015 121.223 0.004 0.000 2.279 59 L HA 0.364 4.706 4.340 0.004 0.000 0.262 59 L C -0.056 176.814 176.870 0.001 0.000 1.019 59 L CA -0.959 53.878 54.840 -0.004 0.000 0.823 59 L CB 1.469 43.521 42.059 -0.011 0.000 1.358 59 L HN -0.028 nan 8.230 nan 0.000 0.432 60 N N 0.460 119.151 118.700 -0.015 0.000 2.785 60 N HA 0.153 4.896 4.740 0.004 0.000 0.224 60 N C -1.381 174.109 175.510 -0.034 0.000 1.448 60 N CA 0.039 53.080 53.050 -0.015 0.000 0.748 60 N CB 1.110 39.589 38.487 -0.014 0.000 1.385 60 N HN 0.847 nan 8.380 nan 0.000 0.538 61 T N -2.309 112.217 114.554 -0.047 0.000 2.888 61 T HA 0.296 4.648 4.350 0.004 0.000 0.288 61 T C 2.088 176.754 174.700 -0.056 0.000 1.063 61 T CA -0.515 61.543 62.100 -0.070 0.000 1.010 61 T CB 1.067 69.858 68.868 -0.128 0.000 1.214 61 T HN 0.332 nan 8.240 nan 0.000 0.533 62 C N 0.076 119.338 119.300 -0.064 0.000 2.398 62 C HA -0.052 4.410 4.460 0.004 0.000 0.276 62 C C 2.601 177.604 174.990 0.021 0.000 1.222 62 C CA 1.441 60.430 59.018 -0.049 0.000 1.746 62 C CB -2.279 25.436 27.740 -0.041 0.000 2.039 62 C HN 0.945 nan 8.230 nan 0.000 0.470 63 T N 1.915 116.456 114.554 -0.022 0.000 2.821 63 T HA -0.135 4.218 4.350 0.004 0.000 0.267 63 T C 2.178 176.976 174.700 0.164 0.000 1.046 63 T CA 2.175 64.315 62.100 0.066 0.000 1.139 63 T CB -0.518 68.243 68.868 -0.178 0.000 0.871 63 T HN 0.870 nan 8.240 nan 0.000 0.454 64 S N 1.541 117.259 115.700 0.029 0.000 2.355 64 S HA -0.080 4.392 4.470 0.004 0.000 0.222 64 S C 2.056 176.712 174.600 0.094 0.000 1.031 64 S CA 0.701 58.932 58.200 0.051 0.000 0.993 64 S CB -0.237 62.956 63.200 -0.012 0.000 0.859 64 S HN 0.148 nan 8.310 nan 0.000 0.453 65 K N 0.258 120.702 120.400 0.072 0.000 2.148 65 K HA -0.010 4.313 4.320 0.004 0.000 0.204 65 K C 1.871 178.529 176.600 0.096 0.000 1.050 65 K CA 1.209 57.538 56.287 0.071 0.000 0.942 65 K CB -0.849 31.666 32.500 0.024 0.000 0.724 65 K HN 0.626 nan 8.250 nan 0.000 0.446 66 Y N 0.486 120.789 120.300 0.005 0.000 2.114 66 Y HA -0.276 4.276 4.550 0.003 0.000 0.284 66 Y C 2.101 177.939 175.900 -0.103 0.000 1.143 66 Y CA 1.620 59.712 58.100 -0.013 0.000 1.135 66 Y CB -0.604 37.874 38.460 0.031 0.000 0.980 66 Y HN 0.015 nan 8.280 nan 0.000 0.499 67 Y N 0.389 120.634 120.300 -0.091 0.000 2.274 67 Y HA -0.197 4.355 4.550 0.003 0.000 0.290 67 Y C 2.616 178.392 175.900 -0.207 0.000 1.145 67 Y CA 1.768 59.720 58.100 -0.247 0.000 1.203 67 Y CB -0.389 37.977 38.460 -0.156 0.000 0.984 67 Y HN 0.263 nan 8.280 nan 0.000 0.533 68 E N -0.610 119.588 120.200 -0.003 0.000 2.038 68 E HA -0.249 4.103 4.350 0.004 0.000 0.195 68 E C 2.491 179.045 176.600 -0.076 0.000 1.000 68 E CA 1.413 57.763 56.400 -0.084 0.000 0.803 68 E CB -0.241 29.476 29.700 0.028 0.000 0.750 68 E HN 0.265 nan 8.360 nan 0.000 0.448 69 S N -0.043 115.652 115.700 -0.008 0.000 2.383 69 S HA -0.141 4.332 4.470 0.004 0.000 0.229 69 S C 1.967 176.529 174.600 -0.064 0.000 1.030 69 S CA 0.970 59.188 58.200 0.030 0.000 1.002 69 S CB -0.237 62.936 63.200 -0.046 0.000 0.829 69 S HN 0.241 nan 8.310 nan 0.000 0.467 70 L N 0.470 121.535 121.223 -0.264 0.000 2.046 70 L HA -0.153 4.189 4.340 0.004 0.000 0.208 70 L C 2.741 179.595 176.870 -0.027 0.000 1.077 70 L CA 1.217 55.926 54.840 -0.219 0.000 0.747 70 L CB -0.902 40.857 42.059 -0.500 0.000 0.896 70 L HN 0.451 nan 8.230 nan 0.000 0.432 71 C N -1.291 118.012 119.300 0.004 0.000 2.446 71 C HA -0.169 4.293 4.460 0.004 0.000 0.277 71 C C 2.702 177.662 174.990 -0.051 0.000 1.275 71 C CA 0.065 59.104 59.018 0.035 0.000 1.727 71 C CB -0.898 26.873 27.740 0.052 0.000 2.010 71 C HN 0.423 nan 8.230 nan 0.000 0.486 72 Y N 1.504 121.812 120.300 0.013 0.000 2.207 72 Y HA -0.175 4.378 4.550 0.004 0.000 0.287 72 Y C 2.522 178.393 175.900 -0.050 0.000 1.156 72 Y CA 1.615 59.709 58.100 -0.010 0.000 1.182 72 Y CB -0.656 37.809 38.460 0.010 0.000 0.979 72 Y HN 0.376 nan 8.280 nan 0.000 0.521 73 K N 0.233 120.714 120.400 0.134 0.000 2.057 73 K HA -0.156 4.166 4.320 0.004 0.000 0.206 73 K C 2.026 178.644 176.600 0.031 0.000 1.050 73 K CA 1.064 57.435 56.287 0.141 0.000 0.935 73 K CB 0.079 32.659 32.500 0.134 0.000 0.715 73 K HN -0.009 nan 8.250 nan 0.000 0.439 74 K N 1.102 121.422 120.400 -0.134 0.000 2.113 74 K HA -0.157 4.166 4.320 0.004 0.000 0.208 74 K C 1.623 178.130 176.600 -0.155 0.000 1.047 74 K CA 1.530 57.637 56.287 -0.299 0.000 0.928 74 K CB -0.071 31.832 32.500 -0.995 0.000 0.716 74 K HN 0.218 nan 8.250 nan 0.000 0.446 75 K N 0.547 120.893 120.400 -0.089 0.000 2.458 75 K HA 0.074 4.397 4.320 0.004 0.000 0.194 75 K C 0.017 176.546 176.600 -0.118 0.000 1.024 75 K CA -0.028 56.241 56.287 -0.029 0.000 1.108 75 K CB 0.237 32.775 32.500 0.064 0.000 0.846 75 K HN 0.059 nan 8.250 nan 0.000 0.518 76 K N 0.783 121.040 120.400 -0.238 0.000 3.130 76 K HA -0.186 4.136 4.320 0.004 0.000 0.282 76 K C -0.426 175.650 176.600 -0.874 0.000 1.145 76 K CA 0.885 56.741 56.287 -0.719 0.000 0.831 76 K CB -1.085 31.154 32.500 -0.436 0.000 1.226 76 K HN 0.186 nan 8.250 nan 0.000 0.478 77 D N 0.322 120.479 120.400 -0.404 0.000 2.558 77 D HA 0.061 4.703 4.640 0.004 0.000 0.221 77 D C 0.615 176.786 176.300 -0.216 0.000 1.143 77 D CA -0.137 53.698 54.000 -0.276 0.000 1.010 77 D CB 0.045 40.771 40.800 -0.123 0.000 1.068 77 D HN 0.121 nan 8.370 nan 0.000 0.511 78 Y N 1.562 121.852 120.300 -0.017 0.000 2.293 78 Y HA -0.125 4.428 4.550 0.004 0.000 0.291 78 Y C 2.684 178.547 175.900 -0.062 0.000 1.137 78 Y CA 1.335 59.425 58.100 -0.017 0.000 1.202 78 Y CB -0.874 37.594 38.460 0.014 0.000 0.990 78 Y HN 0.365 nan 8.280 nan 0.000 0.537 79 K N 1.042 121.464 120.400 0.038 0.000 2.097 79 K HA -0.141 4.181 4.320 0.004 0.000 0.205 79 K C 1.917 178.440 176.600 -0.128 0.000 1.050 79 K CA 1.743 58.009 56.287 -0.035 0.000 0.938 79 K CB -0.690 31.784 32.500 -0.044 0.000 0.718 79 K HN 0.435 nan 8.250 nan 0.000 0.442 80 K N -0.418 119.819 120.400 -0.271 0.000 2.076 80 K HA 0.130 4.452 4.320 0.004 0.000 0.204 80 K C 2.698 179.129 176.600 -0.281 0.000 1.051 80 K CA 0.808 56.794 56.287 -0.502 0.000 0.949 80 K CB -0.215 31.528 32.500 -1.262 0.000 0.726 80 K HN 0.347 nan 8.250 nan 0.000 0.443 81 A N 2.004 124.765 122.820 -0.098 0.000 1.873 81 A HA -0.219 4.103 4.320 0.004 0.000 0.218 81 A C 2.151 179.765 177.584 0.051 0.000 1.193 81 A CA 1.598 53.711 52.037 0.126 0.000 0.629 81 A CB -0.795 18.313 19.000 0.180 0.000 0.826 81 A HN 0.187 nan 8.150 nan 0.000 0.447 82 I N -0.829 119.745 120.570 0.007 0.000 2.142 82 I HA -0.295 3.877 4.170 0.004 0.000 0.240 82 I C 2.552 178.641 176.117 -0.046 0.000 1.078 82 I CA 1.876 63.155 61.300 -0.034 0.000 1.343 82 I CB -0.401 37.564 38.000 -0.058 0.000 1.046 82 I HN 0.317 nan 8.210 nan 0.000 0.405 83 K N 0.475 120.841 120.400 -0.056 0.000 2.074 83 K HA -0.165 4.158 4.320 0.004 0.000 0.209 83 K C 2.318 178.904 176.600 -0.024 0.000 1.048 83 K CA 1.777 58.032 56.287 -0.053 0.000 0.926 83 K CB -0.171 32.285 32.500 -0.073 0.000 0.713 83 K HN 0.180 nan 8.250 nan 0.000 0.444 84 S N 1.205 116.916 115.700 0.018 0.000 2.368 84 S HA -0.092 4.380 4.470 0.004 0.000 0.225 84 S C 1.870 176.473 174.600 0.005 0.000 1.030 84 S CA 1.020 59.254 58.200 0.057 0.000 0.999 84 S CB -0.159 63.137 63.200 0.159 0.000 0.844 84 S HN 0.204 nan 8.310 nan 0.000 0.459 85 L N 1.124 122.343 121.223 -0.008 0.000 2.056 85 L HA -0.104 4.238 4.340 0.004 0.000 0.207 85 L C 2.508 179.314 176.870 -0.107 0.000 1.078 85 L CA 1.238 56.051 54.840 -0.045 0.000 0.749 85 L CB -0.558 41.498 42.059 -0.003 0.000 0.901 85 L HN 0.353 nan 8.230 nan 0.000 0.433 86 E N -0.343 119.809 120.200 -0.080 0.000 2.118 86 E HA -0.197 4.155 4.350 0.004 0.000 0.195 86 E C 2.259 178.809 176.600 -0.084 0.000 0.992 86 E CA 1.362 57.713 56.400 -0.081 0.000 0.804 86 E CB -0.056 29.606 29.700 -0.064 0.000 0.741 86 E HN 0.355 nan 8.360 nan 0.000 0.458 87 S N 0.825 116.481 115.700 -0.073 0.000 2.374 87 S HA -0.197 4.276 4.470 0.004 0.000 0.227 87 S C 1.985 176.524 174.600 -0.102 0.000 1.037 87 S CA 1.067 59.226 58.200 -0.069 0.000 1.024 87 S CB -0.229 62.944 63.200 -0.046 0.000 0.861 87 S HN 0.238 nan 8.310 nan 0.000 0.456 88 I N 1.046 121.518 120.570 -0.164 0.000 2.162 88 I HA -0.141 4.031 4.170 0.004 0.000 0.238 88 I C 2.144 178.127 176.117 -0.223 0.000 1.076 88 I CA 1.119 62.267 61.300 -0.252 0.000 1.353 88 I CB -0.540 37.152 38.000 -0.513 0.000 1.063 88 I HN 0.206 nan 8.210 nan 0.000 0.408 89 L N 0.589 121.676 121.223 -0.227 0.000 2.127 89 L HA -0.207 4.136 4.340 0.004 0.000 0.211 89 L C 2.164 178.997 176.870 -0.062 0.000 1.089 89 L CA 1.511 56.280 54.840 -0.117 0.000 0.757 89 L CB -0.559 41.460 42.059 -0.067 0.000 0.899 89 L HN 0.338 nan 8.230 nan 0.000 0.434 90 E N -0.205 119.956 120.200 -0.065 0.000 2.502 90 E HA 0.029 4.381 4.350 0.004 0.000 0.194 90 E C 1.093 177.669 176.600 -0.041 0.000 1.062 90 E CA 0.412 56.787 56.400 -0.042 0.000 0.867 90 E CB 0.087 29.764 29.700 -0.039 0.000 0.888 90 E HN 0.530 nan 8.360 nan 0.000 0.510 91 G N 2.848 111.615 108.800 -0.055 0.000 2.295 91 G HA2 -0.327 3.635 3.960 0.004 0.000 0.287 91 G HA3 -0.327 3.635 3.960 0.004 0.000 0.287 91 G C 0.273 175.150 174.900 -0.039 0.000 1.055 91 G CA 0.808 45.881 45.100 -0.045 0.000 0.922 91 G HN 0.400 nan 8.290 nan 0.000 0.503 92 K N -1.231 119.142 120.400 -0.045 0.000 2.699 92 K HA 0.567 4.889 4.320 0.004 0.000 0.210 92 K C 0.447 177.024 176.600 -0.037 0.000 1.076 92 K CA -0.050 56.215 56.287 -0.036 0.000 1.109 92 K CB 0.875 33.355 32.500 -0.033 0.000 0.862 92 K HN 0.884 nan 8.250 nan 0.000 0.470 93 V N -2.367 117.522 119.914 -0.042 0.000 3.001 93 V HA 0.480 4.602 4.120 0.004 0.000 0.314 93 V C -0.701 175.372 176.094 -0.035 0.000 1.099 93 V CA -1.096 61.179 62.300 -0.041 0.000 0.989 93 V CB 1.992 33.783 31.823 -0.054 0.000 1.040 93 V HN 0.150 nan 8.190 nan 0.000 0.434 94 E N 1.499 121.679 120.200 -0.033 0.000 2.314 94 E HA 0.425 4.778 4.350 0.004 0.000 0.262 94 E C -0.537 176.044 176.600 -0.032 0.000 1.093 94 E CA -0.726 55.658 56.400 -0.028 0.000 0.908 94 E CB 0.951 30.637 29.700 -0.024 0.000 1.091 94 E HN 0.664 nan 8.360 nan 0.000 0.425 95 R N 1.163 121.651 120.500 -0.019 0.000 2.489 95 R HA 0.088 4.430 4.340 0.004 0.000 0.287 95 R C -0.370 175.914 176.300 -0.026 0.000 1.053 95 R CA -0.154 55.938 56.100 -0.013 0.000 1.036 95 R CB 0.071 30.375 30.300 0.007 0.000 0.966 95 R HN 0.399 nan 8.270 nan 0.000 0.432 96 D N 3.207 123.577 120.400 -0.049 0.000 2.419 96 D HA 0.025 4.667 4.640 0.004 0.000 0.236 96 D C -2.042 174.272 176.300 0.023 0.000 1.165 96 D CA -0.292 53.653 54.000 -0.091 0.000 0.882 96 D CB 0.315 40.964 40.800 -0.252 0.000 1.201 96 D HN 0.234 nan 8.370 nan 0.000 0.443 97 P HA 0.178 nan 4.420 nan 0.000 0.269 97 P C -0.767 176.618 177.300 0.142 0.000 1.209 97 P CA -0.080 63.072 63.100 0.087 0.000 0.776 97 P CB 0.198 31.950 31.700 0.087 0.000 0.876 98 D N 1.257 121.713 120.400 0.094 0.000 2.412 98 D HA 0.372 5.014 4.640 0.004 0.000 0.257 98 D C 0.432 176.781 176.300 0.081 0.000 1.217 98 D CA -0.083 53.966 54.000 0.082 0.000 0.897 98 D CB -0.104 40.726 40.800 0.050 0.000 1.132 98 D HN 0.332 nan 8.370 nan 0.000 0.493 99 V N -0.625 119.333 119.914 0.073 0.000 3.156 99 V HA 0.712 4.835 4.120 0.004 0.000 0.311 99 V C 0.014 176.097 176.094 -0.020 0.000 1.208 99 V CA -1.145 61.178 62.300 0.037 0.000 1.063 99 V CB 1.830 33.686 31.823 0.055 0.000 1.098 99 V HN 0.555 nan 8.190 nan 0.000 0.452 100 D N 0.741 121.121 120.400 -0.034 0.000 2.571 100 D HA 0.262 4.904 4.640 0.004 0.000 0.231 100 D C 1.263 177.513 176.300 -0.085 0.000 1.133 100 D CA 1.109 55.080 54.000 -0.047 0.000 0.862 100 D CB 1.564 42.338 40.800 -0.043 0.000 1.179 100 D HN 1.001 nan 8.370 nan 0.000 0.474 101 A N 4.392 127.173 122.820 -0.064 0.000 1.978 101 A HA -0.213 4.109 4.320 0.004 0.000 0.220 101 A C 2.096 179.620 177.584 -0.101 0.000 1.170 101 A CA 1.410 53.403 52.037 -0.073 0.000 0.636 101 A CB -0.272 18.702 19.000 -0.043 0.000 0.810 101 A HN 0.726 nan 8.150 nan 0.000 0.448 102 R N -0.773 119.673 120.500 -0.089 0.000 2.148 102 R HA -0.004 4.339 4.340 0.004 0.000 0.223 102 R C 1.640 177.852 176.300 -0.146 0.000 1.088 102 R CA 1.098 57.145 56.100 -0.089 0.000 0.985 102 R CB -0.188 30.080 30.300 -0.053 0.000 0.880 102 R HN 0.438 nan 8.270 nan 0.000 0.451 103 I N 0.696 121.142 120.570 -0.207 0.000 2.480 103 I HA -0.138 4.034 4.170 0.004 0.000 0.251 103 I C 2.978 178.670 176.117 -0.708 0.000 1.124 103 I CA 1.422 62.507 61.300 -0.359 0.000 1.444 103 I CB -1.490 36.331 38.000 -0.298 0.000 1.098 103 I HN 0.235 nan 8.210 nan 0.000 0.428 104 Q N 1.063 120.518 119.800 -0.575 0.000 2.112 104 Q HA -0.249 4.093 4.340 0.004 0.000 0.206 104 Q C 2.020 177.788 176.000 -0.387 0.000 0.987 104 Q CA 2.005 57.458 55.803 -0.584 0.000 0.858 104 Q CB -1.273 27.341 28.738 -0.206 0.000 0.905 104 Q HN 0.616 nan 8.270 nan 0.000 0.420 105 E N -0.203 119.855 120.200 -0.237 0.000 2.267 105 E HA -0.120 4.232 4.350 0.004 0.000 0.197 105 E C 1.865 178.415 176.600 -0.084 0.000 0.998 105 E CA 1.321 57.651 56.400 -0.117 0.000 0.830 105 E CB -0.188 29.462 29.700 -0.083 0.000 0.751 105 E HN 0.755 nan 8.360 nan 0.000 0.491 106 M N 0.152 119.660 119.600 -0.154 0.000 2.561 106 M HA 0.096 4.578 4.480 0.004 0.000 0.238 106 M C -0.160 176.289 176.300 0.248 0.000 1.131 106 M CA 0.154 55.459 55.300 0.007 0.000 1.046 106 M CB 0.279 32.867 32.600 -0.020 0.000 1.532 106 M HN -0.118 nan 8.290 nan 0.000 0.497 107 F N 0.283 120.250 119.950 0.028 0.000 2.380 107 F HA 0.392 4.921 4.527 0.004 0.000 0.321 107 F C 0.402 176.209 175.800 0.011 0.000 1.103 107 F CA -1.951 56.073 58.000 0.040 0.000 1.067 107 F CB 0.600 39.617 39.000 0.028 0.000 1.265 107 F HN -0.404 nan 8.300 nan 0.000 0.517 108 V N 2.008 122.044 119.914 0.204 0.000 2.407 108 V HA 0.159 4.281 4.120 0.004 0.000 0.278 108 V C -0.529 175.609 176.094 0.073 0.000 1.037 108 V CA -0.629 61.697 62.300 0.043 0.000 0.900 108 V CB 1.355 33.169 31.823 -0.014 0.000 0.983 108 V HN 0.556 nan 8.190 nan 0.000 0.459 109 D N 7.258 127.684 120.400 0.044 0.000 2.280 109 D HA 0.334 4.977 4.640 0.004 0.000 0.243 109 D C -1.754 174.639 176.300 0.156 0.000 1.129 109 D CA -2.163 51.884 54.000 0.078 0.000 0.848 109 D CB 2.173 43.001 40.800 0.046 0.000 1.107 109 D HN 0.222 nan 8.370 nan 0.000 0.471 110 P HA 0.067 nan 4.420 nan 0.000 0.231 110 P C 1.026 178.484 177.300 0.263 0.000 1.158 110 P CA 0.458 63.711 63.100 0.254 0.000 0.763 110 P CB 0.310 32.067 31.700 0.096 0.000 0.805 111 G N -0.803 108.093 108.800 0.159 0.000 2.880 111 G HA2 -0.062 3.900 3.960 0.004 0.000 0.209 111 G HA3 -0.062 3.900 3.960 0.004 0.000 0.209 111 G C 0.277 175.231 174.900 0.090 0.000 1.157 111 G CA -0.016 45.152 45.100 0.114 0.000 0.779 111 G HN 0.155 nan 8.290 nan 0.000 0.539 112 D N 1.041 121.478 120.400 0.062 0.000 2.896 112 D HA 0.156 4.798 4.640 0.004 0.000 0.240 112 D C 1.094 177.261 176.300 -0.221 0.000 1.193 112 D CA -0.057 53.931 54.000 -0.021 0.000 0.983 112 D CB 0.508 41.295 40.800 -0.022 0.000 1.074 112 D HN 0.382 nan 8.370 nan 0.000 0.496 113 E N 0.181 120.360 120.200 -0.035 0.000 2.338 113 E HA -0.155 4.198 4.350 0.004 0.000 0.197 113 E C 1.142 177.701 176.600 -0.068 0.000 1.007 113 E CA 0.627 57.064 56.400 0.062 0.000 0.849 113 E CB 0.267 30.097 29.700 0.216 0.000 0.774 113 E HN 0.400 nan 8.360 nan 0.000 0.506 114 E N 0.494 120.602 120.200 -0.153 0.000 2.070 114 E HA -0.211 4.142 4.350 0.004 0.000 0.197 114 E C 1.555 177.976 176.600 -0.299 0.000 1.004 114 E CA 1.260 57.519 56.400 -0.236 0.000 0.805 114 E CB -0.407 29.059 29.700 -0.391 0.000 0.744 114 E HN 0.259 nan 8.360 nan 0.000 0.451 115 F N -0.123 119.653 119.950 -0.290 0.000 2.171 115 F HA -0.113 4.416 4.527 0.003 0.000 0.300 115 F C 1.840 177.574 175.800 -0.110 0.000 1.090 115 F CA 0.912 58.751 58.000 -0.267 0.000 1.293 115 F CB -0.388 38.331 39.000 -0.468 0.000 1.013 115 F HN -0.027 nan 8.300 nan 0.000 0.486 116 F N 0.195 120.272 119.950 0.212 0.000 2.163 116 F HA -0.097 4.433 4.527 0.005 0.000 0.297 116 F C 2.341 178.171 175.800 0.050 0.000 1.094 116 F CA 0.769 58.859 58.000 0.150 0.000 1.290 116 F CB -1.245 37.810 39.000 0.093 0.000 1.017 116 F HN -0.075 nan 8.300 nan 0.000 0.483 117 E N -0.075 120.240 120.200 0.192 0.000 2.150 117 E HA -0.153 4.200 4.350 0.004 0.000 0.193 117 E C 2.416 179.068 176.600 0.088 0.000 0.985 117 E CA 1.206 57.667 56.400 0.102 0.000 0.814 117 E CB -0.650 29.135 29.700 0.142 0.000 0.752 117 E HN 0.330 nan 8.360 nan 0.000 0.466 118 S N 0.692 116.461 115.700 0.116 0.000 2.355 118 S HA -0.070 4.403 4.470 0.004 0.000 0.222 118 S C 1.912 176.621 174.600 0.182 0.000 1.031 118 S CA 0.485 58.797 58.200 0.186 0.000 0.993 118 S CB -0.069 63.194 63.200 0.106 0.000 0.859 118 S HN 0.192 nan 8.310 nan 0.000 0.453 119 L N 1.057 122.375 121.223 0.157 0.000 2.056 119 L HA 0.048 4.391 4.340 0.004 0.000 0.207 119 L C 2.316 179.202 176.870 0.026 0.000 1.078 119 L CA 1.434 56.352 54.840 0.129 0.000 0.749 119 L CB -0.854 41.314 42.059 0.182 0.000 0.901 119 L HN 0.424 nan 8.230 nan 0.000 0.433 120 L N -0.432 120.762 121.223 -0.049 0.000 2.079 120 L HA -0.187 4.155 4.340 0.004 0.000 0.210 120 L C 2.513 179.228 176.870 -0.259 0.000 1.081 120 L CA 1.306 55.992 54.840 -0.257 0.000 0.752 120 L CB -0.837 40.860 42.059 -0.603 0.000 0.896 120 L HN 0.361 nan 8.230 nan 0.000 0.433 121 G N -0.692 107.964 108.800 -0.240 0.000 2.404 121 G HA2 -0.246 3.716 3.960 0.004 0.000 0.215 121 G HA3 -0.246 3.716 3.960 0.004 0.000 0.215 121 G C 1.115 175.785 174.900 -0.384 0.000 1.174 121 G CA 0.767 45.497 45.100 -0.616 0.000 0.780 121 G HN 0.292 nan 8.290 nan 0.000 0.537 122 D N 0.692 121.077 120.400 -0.025 0.000 2.104 122 D HA -0.089 4.553 4.640 0.004 0.000 0.194 122 D C 2.675 178.931 176.300 -0.073 0.000 0.994 122 D CA 0.610 54.652 54.000 0.070 0.000 0.830 122 D CB -0.400 40.468 40.800 0.113 0.000 0.959 122 D HN 0.301 nan 8.370 nan 0.000 0.452 123 L N 0.260 121.427 121.223 -0.093 0.000 2.017 123 L HA -0.193 4.149 4.340 0.004 0.000 0.208 123 L C 2.775 179.569 176.870 -0.127 0.000 1.073 123 L CA 0.921 55.678 54.840 -0.139 0.000 0.745 123 L CB -0.555 41.474 42.059 -0.051 0.000 0.894 123 L HN 0.124 nan 8.230 nan 0.000 0.432 124 C N -0.610 118.643 119.300 -0.078 0.000 2.413 124 C HA -0.192 4.271 4.460 0.004 0.000 0.277 124 C C 2.986 178.006 174.990 0.049 0.000 1.228 124 C CA 1.529 60.553 59.018 0.010 0.000 1.731 124 C CB -0.987 26.775 27.740 0.036 0.000 2.042 124 C HN 0.541 nan 8.230 nan 0.000 0.468 125 T N 1.484 116.023 114.554 -0.025 0.000 2.607 125 T HA -0.181 4.171 4.350 0.004 0.000 0.267 125 T C 1.654 176.318 174.700 -0.059 0.000 1.049 125 T CA 1.521 63.616 62.100 -0.008 0.000 1.162 125 T CB -0.420 68.471 68.868 0.040 0.000 0.863 125 T HN 0.458 nan 8.240 nan 0.000 0.424 126 L N 0.663 121.777 121.223 -0.182 0.000 2.265 126 L HA -0.018 4.324 4.340 0.004 0.000 0.215 126 L C 2.541 179.246 176.870 -0.276 0.000 1.117 126 L CA 0.794 55.432 54.840 -0.337 0.000 0.782 126 L CB -0.266 41.315 42.059 -0.796 0.000 0.914 126 L HN 0.219 nan 8.230 nan 0.000 0.441 127 S N -1.045 114.567 115.700 -0.146 0.000 2.575 127 S HA 0.185 4.657 4.470 0.004 0.000 0.215 127 S C 1.314 175.998 174.600 0.140 0.000 0.966 127 S CA 0.598 58.848 58.200 0.082 0.000 0.911 127 S CB 0.128 63.433 63.200 0.175 0.000 0.780 127 S HN 0.613 nan 8.310 nan 0.000 0.514 128 G N 0.454 109.274 108.800 0.033 0.000 2.159 128 G HA2 -0.222 3.741 3.960 0.004 0.000 0.227 128 G HA3 -0.222 3.741 3.960 0.004 0.000 0.227 128 G C -0.139 174.605 174.900 -0.259 0.000 0.986 128 G CA -0.021 45.006 45.100 -0.122 0.000 0.651 128 G HN 0.557 nan 8.290 nan 0.000 0.523 129 Y N 0.255 120.537 120.300 -0.029 0.000 2.960 129 Y HA 0.565 5.117 4.550 0.004 0.000 0.343 129 Y C 1.606 177.483 175.900 -0.038 0.000 1.106 129 Y CA -0.768 57.316 58.100 -0.027 0.000 1.221 129 Y CB 0.899 39.347 38.460 -0.021 0.000 1.232 129 Y HN 0.091 nan 8.280 nan 0.000 0.577 130 R N 1.672 122.203 120.500 0.051 0.000 2.066 130 R HA -0.151 4.192 4.340 0.004 0.000 0.232 130 R C 2.138 178.450 176.300 0.021 0.000 1.131 130 R CA 2.092 58.211 56.100 0.032 0.000 0.955 130 R CB -0.478 29.831 30.300 0.015 0.000 0.851 130 R HN 0.694 nan 8.270 nan 0.000 0.432 131 E N 1.120 121.331 120.200 0.018 0.000 2.038 131 E HA -0.238 4.115 4.350 0.004 0.000 0.195 131 E C 1.881 178.460 176.600 -0.035 0.000 1.000 131 E CA 1.658 58.057 56.400 -0.003 0.000 0.803 131 E CB -0.876 28.824 29.700 -0.000 0.000 0.750 131 E HN 0.720 nan 8.360 nan 0.000 0.448 132 E N -0.119 120.072 120.200 -0.016 0.000 2.118 132 E HA -0.098 4.254 4.350 0.004 0.000 0.195 132 E C 2.449 178.944 176.600 -0.176 0.000 0.992 132 E CA 1.036 57.376 56.400 -0.101 0.000 0.804 132 E CB -0.534 29.151 29.700 -0.025 0.000 0.741 132 E HN 0.477 nan 8.360 nan 0.000 0.458 133 G N 1.371 110.119 108.800 -0.086 0.000 2.446 133 G HA2 -0.267 3.695 3.960 0.004 0.000 0.217 133 G HA3 -0.267 3.695 3.960 0.004 0.000 0.217 133 G C 1.593 176.260 174.900 -0.389 0.000 1.168 133 G CA 1.000 45.966 45.100 -0.224 0.000 0.771 133 G HN 0.268 nan 8.290 nan 0.000 0.551 134 I N 1.429 121.919 120.570 -0.132 0.000 2.248 134 I HA -0.143 4.029 4.170 0.004 0.000 0.248 134 I C 3.040 179.140 176.117 -0.029 0.000 1.107 134 I CA 1.150 62.469 61.300 0.032 0.000 1.373 134 I CB -0.336 37.691 38.000 0.045 0.000 1.055 134 I HN 0.250 nan 8.210 nan 0.000 0.418 135 G N -0.299 108.417 108.800 -0.141 0.000 2.422 135 G HA2 -0.238 3.725 3.960 0.004 0.000 0.218 135 G HA3 -0.238 3.725 3.960 0.004 0.000 0.218 135 G C 1.510 176.289 174.900 -0.201 0.000 1.146 135 G CA 0.705 45.693 45.100 -0.186 0.000 0.769 135 G HN 0.384 nan 8.290 nan 0.000 0.547 136 H N -0.667 118.337 119.070 -0.109 0.000 2.357 136 H HA -0.022 4.536 4.556 0.004 0.000 0.301 136 H C 2.436 177.758 175.328 -0.011 0.000 1.082 136 H CA 1.203 57.193 56.048 -0.096 0.000 1.342 136 H CB -0.410 29.248 29.762 -0.174 0.000 1.389 136 H HN 0.357 nan 8.280 nan 0.000 0.511 137 Y N 0.754 121.112 120.300 0.097 0.000 2.165 137 Y HA -0.171 4.382 4.550 0.005 0.000 0.286 137 Y C 2.849 178.778 175.900 0.048 0.000 1.155 137 Y CA 0.496 58.618 58.100 0.037 0.000 1.164 137 Y CB -0.993 37.454 38.460 -0.020 0.000 0.978 137 Y HN -0.076 nan 8.280 nan 0.000 0.513 138 V N -0.009 120.020 119.914 0.191 0.000 2.295 138 V HA -0.292 3.831 4.120 0.004 0.000 0.246 138 V C 2.554 178.737 176.094 0.148 0.000 1.049 138 V CA 2.157 64.546 62.300 0.147 0.000 1.024 138 V CB -0.556 31.311 31.823 0.073 0.000 0.648 138 V HN 0.281 nan 8.190 nan 0.000 0.447 139 R N -0.307 120.255 120.500 0.104 0.000 2.096 139 R HA -0.163 4.180 4.340 0.004 0.000 0.235 139 R C 2.622 178.975 176.300 0.089 0.000 1.127 139 R CA 1.704 57.855 56.100 0.086 0.000 0.968 139 R CB -0.371 29.978 30.300 0.082 0.000 0.861 139 R HN 0.499 nan 8.270 nan 0.000 0.440 140 S N -0.161 115.610 115.700 0.118 0.000 2.348 140 S HA -0.191 4.282 4.470 0.004 0.000 0.221 140 S C 1.674 176.307 174.600 0.055 0.000 1.033 140 S CA 1.314 59.557 58.200 0.072 0.000 1.010 140 S CB -0.427 62.830 63.200 0.095 0.000 0.891 140 S HN 0.476 nan 8.310 nan 0.000 0.442 141 F N 2.339 122.274 119.950 -0.025 0.000 2.269 141 F HA 0.124 4.653 4.527 0.003 0.000 0.301 141 F C 2.118 177.906 175.800 -0.020 0.000 1.082 141 F CA 1.205 59.175 58.000 -0.050 0.000 1.360 141 F CB -0.922 38.045 39.000 -0.055 0.000 1.041 141 F HN 0.288 nan 8.300 nan 0.000 0.512 142 G N -0.109 108.658 108.800 -0.055 0.000 2.462 142 G HA2 -0.317 3.645 3.960 0.004 0.000 0.220 142 G HA3 -0.317 3.645 3.960 0.004 0.000 0.220 142 G C 1.713 176.514 174.900 -0.164 0.000 1.121 142 G CA 1.000 46.028 45.100 -0.121 0.000 0.758 142 G HN 0.431 nan 8.290 nan 0.000 0.559 143 K N -1.101 119.216 120.400 -0.137 0.000 2.202 143 K HA 0.237 4.559 4.320 0.004 0.000 0.201 143 K C 0.387 176.896 176.600 -0.152 0.000 1.051 143 K CA 0.724 56.941 56.287 -0.117 0.000 0.977 143 K CB 0.308 32.764 32.500 -0.072 0.000 0.792 143 K HN 0.204 nan 8.250 nan 0.000 0.469 144 S N -0.998 114.585 115.700 -0.195 0.000 2.580 144 S HA 0.199 4.671 4.470 0.004 0.000 0.281 144 S C -1.826 172.719 174.600 -0.092 0.000 1.129 144 S CA -0.940 57.175 58.200 -0.140 0.000 0.862 144 S CB 0.231 63.362 63.200 -0.115 0.000 1.090 144 S HN 0.184 nan 8.310 nan 0.000 0.451 145 F N 5.236 125.115 119.950 -0.118 0.000 2.541 145 F HA 0.581 5.111 4.527 0.006 0.000 0.378 145 F C -0.767 175.031 175.800 -0.005 0.000 1.068 145 F CA 0.385 58.404 58.000 0.033 0.000 1.199 145 F CB 0.019 39.061 39.000 0.069 0.000 1.091 145 F HN 0.495 nan 8.300 nan 0.000 0.555 146 L N 7.392 128.337 121.223 -0.463 0.000 2.371 146 L HA 0.307 4.649 4.340 0.004 0.000 0.262 146 L C 0.438 176.934 176.870 -0.623 0.000 1.006 146 L CA -0.908 53.708 54.840 -0.375 0.000 0.818 146 L CB 1.780 43.687 42.059 -0.254 0.000 1.354 146 L HN 0.661 nan 8.230 nan 0.000 0.415 147 F N 0.648 120.358 119.950 -0.400 0.000 2.102 147 F HA -0.201 4.329 4.527 0.005 0.000 0.298 147 F C 2.392 178.025 175.800 -0.279 0.000 1.105 147 F CA 2.171 59.982 58.000 -0.315 0.000 1.239 147 F CB 0.254 39.205 39.000 -0.081 0.000 0.991 147 F HN 0.543 nan 8.300 nan 0.000 0.474 148 S N 0.108 115.719 115.700 -0.149 0.000 2.371 148 S HA -0.022 4.451 4.470 0.004 0.000 0.224 148 S C -0.627 173.587 174.600 -0.643 0.000 1.029 148 S CA 1.269 59.294 58.200 -0.291 0.000 0.978 148 S CB -1.124 62.073 63.200 -0.004 0.000 0.833 148 S HN 0.213 nan 8.310 nan 0.000 0.466 149 P HA -0.021 nan 4.420 nan 0.000 0.215 149 P C 1.629 178.583 177.300 -0.577 0.000 1.157 149 P CA 0.778 63.539 63.100 -0.564 0.000 0.863 149 P CB -0.152 31.490 31.700 -0.095 0.000 0.787 150 V N 0.667 120.248 119.914 -0.556 0.000 2.255 150 V HA -0.245 3.878 4.120 0.004 0.000 0.247 150 V C 2.408 178.201 176.094 -0.503 0.000 1.051 150 V CA 1.945 63.905 62.300 -0.567 0.000 1.018 150 V CB -1.165 30.318 31.823 -0.566 0.000 0.641 150 V HN 0.138 nan 8.190 nan 0.000 0.445 151 E N 0.004 119.838 120.200 -0.610 0.000 2.150 151 E HA -0.153 4.199 4.350 0.004 0.000 0.193 151 E C 2.035 178.397 176.600 -0.396 0.000 0.985 151 E CA 0.857 56.950 56.400 -0.512 0.000 0.814 151 E CB -0.401 28.845 29.700 -0.757 0.000 0.752 151 E HN 0.625 nan 8.360 nan 0.000 0.466 152 N N 0.371 118.770 118.700 -0.501 0.000 2.333 152 N HA -0.001 4.742 4.740 0.004 0.000 0.178 152 N C 2.067 177.402 175.510 -0.291 0.000 1.018 152 N CA 0.365 53.169 53.050 -0.410 0.000 0.882 152 N CB 0.125 38.193 38.487 -0.698 0.000 0.984 152 N HN 0.164 nan 8.380 nan 0.000 0.434 153 L N 0.921 121.934 121.223 -0.350 0.000 2.109 153 L HA -0.038 4.305 4.340 0.004 0.000 0.207 153 L C 2.276 178.999 176.870 -0.245 0.000 1.086 153 L CA 0.611 55.294 54.840 -0.262 0.000 0.760 153 L CB -0.306 41.554 42.059 -0.331 0.000 0.910 153 L HN 0.094 nan 8.230 nan 0.000 0.437 154 L N -0.698 120.365 121.223 -0.267 0.000 2.017 154 L HA -0.244 4.098 4.340 0.004 0.000 0.208 154 L C 2.581 179.376 176.870 -0.126 0.000 1.073 154 L CA 0.805 55.523 54.840 -0.203 0.000 0.745 154 L CB -0.552 41.393 42.059 -0.190 0.000 0.894 154 L HN 0.236 nan 8.230 nan 0.000 0.432 155 L N 0.008 121.160 121.223 -0.119 0.000 2.043 155 L HA -0.228 4.115 4.340 0.004 0.000 0.212 155 L C 2.291 179.140 176.870 -0.034 0.000 1.075 155 L CA 1.896 56.702 54.840 -0.058 0.000 0.752 155 L CB -0.528 41.486 42.059 -0.076 0.000 0.891 155 L HN 0.225 nan 8.230 nan 0.000 0.432 156 E N -0.587 119.568 120.200 -0.074 0.000 2.489 156 E HA -0.079 4.274 4.350 0.004 0.000 0.193 156 E C 0.766 177.301 176.600 -0.108 0.000 1.057 156 E CA 0.472 56.835 56.400 -0.062 0.000 0.866 156 E CB -0.345 29.326 29.700 -0.047 0.000 0.916 156 E HN 0.588 nan 8.360 nan 0.000 0.500 157 N N 1.036 119.626 118.700 -0.184 0.000 2.713 157 N HA -0.219 4.523 4.740 0.004 0.000 0.251 157 N C 0.077 175.457 175.510 -0.217 0.000 1.117 157 N CA 0.944 53.802 53.050 -0.321 0.000 0.770 157 N CB -0.908 37.324 38.487 -0.425 0.000 1.137 157 N HN -0.038 nan 8.380 nan 0.000 0.566 158 K N -0.198 120.106 120.400 -0.159 0.000 2.577 158 K HA 0.313 4.635 4.320 0.004 0.000 0.210 158 K C -0.310 176.212 176.600 -0.130 0.000 1.048 158 K CA -0.074 56.143 56.287 -0.117 0.000 1.188 158 K CB 0.524 32.982 32.500 -0.070 0.000 0.910 158 K HN 0.245 nan 8.250 nan 0.000 0.483 159 V N 2.189 121.991 119.914 -0.186 0.000 2.572 159 V HA 0.225 4.348 4.120 0.004 0.000 0.291 159 V C -2.375 173.649 176.094 -0.116 0.000 1.039 159 V CA -1.862 60.301 62.300 -0.229 0.000 1.055 159 V CB 0.607 32.236 31.823 -0.322 0.000 0.969 159 V HN 0.204 nan 8.190 nan 0.000 0.482 160 P HA 0.337 nan 4.420 nan 0.000 0.282 160 P C -0.897 176.452 177.300 0.082 0.000 1.274 160 P CA 0.059 63.188 63.100 0.049 0.000 0.770 160 P CB 0.505 32.281 31.700 0.127 0.000 0.867 161 Q N 1.463 121.289 119.800 0.042 0.000 2.348 161 Q HA 0.550 4.893 4.340 0.004 0.000 0.271 161 Q C 0.674 176.699 176.000 0.040 0.000 1.067 161 Q CA -0.759 55.072 55.803 0.047 0.000 0.839 161 Q CB 2.182 30.929 28.738 0.015 0.000 1.354 161 Q HN 0.342 nan 8.270 nan 0.000 0.447 162 K N 1.466 121.891 120.400 0.043 0.000 3.044 162 K HA 0.338 4.660 4.320 0.004 0.000 0.336 162 K C 0.485 177.097 176.600 0.020 0.000 1.014 162 K CA 0.751 57.056 56.287 0.031 0.000 1.380 162 K CB 0.060 32.579 32.500 0.031 0.000 1.480 162 K HN 0.805 nan 8.250 nan 0.000 0.595 176 I N -0.031 120.501 120.570 -0.063 0.000 2.394 176 I HA -0.072 4.100 4.170 0.004 0.000 0.251 176 I C 2.574 178.670 176.117 -0.035 0.000 1.136 176 I CA 2.177 63.447 61.300 -0.050 0.000 1.425 176 I CB 0.015 37.966 38.000 -0.082 0.000 1.079 176 I HN 0.715 nan 8.210 nan 0.000 0.425 177 E N 0.849 120.955 120.200 -0.156 0.000 2.107 177 E HA -0.243 4.109 4.350 0.004 0.000 0.191 177 E C 1.525 178.160 176.600 0.058 0.000 0.982 177 E CA 1.136 57.383 56.400 -0.254 0.000 0.809 177 E CB -0.582 28.518 29.700 -1.001 0.000 0.756 177 E HN 0.580 nan 8.360 nan 0.000 0.459 178 E N 1.197 121.433 120.200 0.061 0.000 2.208 178 E HA -0.153 4.199 4.350 0.004 0.000 0.193 178 E C 1.955 178.658 176.600 0.173 0.000 0.988 178 E CA 0.990 57.497 56.400 0.179 0.000 0.828 178 E CB -0.177 29.593 29.700 0.117 0.000 0.763 178 E HN 0.616 nan 8.360 nan 0.000 0.478 179 E N 0.380 120.660 120.200 0.133 0.000 2.106 179 E HA -0.207 4.145 4.350 0.004 0.000 0.192 179 E C 2.024 178.750 176.600 0.210 0.000 0.984 179 E CA 0.614 57.096 56.400 0.137 0.000 0.806 179 E CB -0.219 29.535 29.700 0.091 0.000 0.750 179 E HN 0.300 nan 8.360 nan 0.000 0.458 180 Y N 0.668 121.054 120.300 0.145 0.000 2.224 180 Y HA -0.201 4.352 4.550 0.005 0.000 0.289 180 Y C 1.887 177.900 175.900 0.188 0.000 1.146 180 Y CA 1.622 59.839 58.100 0.195 0.000 1.182 180 Y CB -0.169 38.389 38.460 0.164 0.000 0.983 180 Y HN -0.077 nan 8.280 nan 0.000 0.524 181 V N -0.309 119.698 119.914 0.156 0.000 2.307 181 V HA -0.263 3.860 4.120 0.004 0.000 0.245 181 V C 2.396 178.491 176.094 0.002 0.000 1.045 181 V CA 1.955 64.274 62.300 0.032 0.000 1.024 181 V CB -1.004 30.956 31.823 0.229 0.000 0.651 181 V HN 0.436 nan 8.190 nan 0.000 0.449 182 S N 0.454 116.203 115.700 0.082 0.000 2.359 182 S HA -0.256 4.217 4.470 0.004 0.000 0.224 182 S C 1.739 176.387 174.600 0.079 0.000 1.035 182 S CA 1.870 60.116 58.200 0.077 0.000 1.018 182 S CB -0.516 62.739 63.200 0.091 0.000 0.876 182 S HN 0.613 nan 8.310 nan 0.000 0.448 183 D N 1.340 121.801 120.400 0.102 0.000 2.117 183 D HA -0.024 4.618 4.640 0.004 0.000 0.197 183 D C 2.188 178.658 176.300 0.283 0.000 0.987 183 D CA 1.067 55.175 54.000 0.180 0.000 0.829 183 D CB -0.525 40.359 40.800 0.141 0.000 0.961 183 D HN 0.287 nan 8.370 nan 0.000 0.460 184 S N 0.234 116.001 115.700 0.110 0.000 2.368 184 S HA -0.068 4.404 4.470 0.004 0.000 0.224 184 S C 2.202 176.807 174.600 0.008 0.000 1.029 184 S CA 0.466 58.627 58.200 -0.064 0.000 0.988 184 S CB -0.144 62.822 63.200 -0.389 0.000 0.838 184 S HN 0.268 nan 8.310 nan 0.000 0.462 185 I N 1.528 122.091 120.570 -0.013 0.000 2.163 185 I HA -0.225 3.947 4.170 0.004 0.000 0.243 185 I C 2.743 178.889 176.117 0.049 0.000 1.085 185 I CA 1.499 62.790 61.300 -0.015 0.000 1.347 185 I CB -0.384 37.597 38.000 -0.033 0.000 1.044 185 I HN 0.379 nan 8.210 nan 0.000 0.408 186 E N 1.025 121.280 120.200 0.092 0.000 2.051 186 E HA -0.280 4.072 4.350 0.004 0.000 0.192 186 E C 2.231 178.909 176.600 0.129 0.000 0.991 186 E CA 1.412 57.874 56.400 0.104 0.000 0.799 186 E CB -0.166 29.608 29.700 0.124 0.000 0.748 186 E HN 0.448 nan 8.360 nan 0.000 0.449 187 F N 0.598 120.587 119.950 0.066 0.000 2.234 187 F HA -0.152 4.378 4.527 0.006 0.000 0.299 187 F C 2.161 177.926 175.800 -0.058 0.000 1.087 187 F CA 1.985 60.003 58.000 0.031 0.000 1.340 187 F CB -0.319 38.711 39.000 0.050 0.000 1.031 187 F HN 0.154 nan 8.300 nan 0.000 0.500 188 H N 0.097 119.087 119.070 -0.133 0.000 2.352 188 H HA -0.099 4.459 4.556 0.004 0.000 0.299 188 H C 2.159 177.313 175.328 -0.289 0.000 1.097 188 H CA 2.300 58.205 56.048 -0.239 0.000 1.311 188 H CB -0.058 29.626 29.762 -0.130 0.000 1.377 188 H HN 0.411 nan 8.280 nan 0.000 0.504 189 E N -0.385 119.818 120.200 0.006 0.000 2.474 189 E HA 0.097 4.450 4.350 0.004 0.000 0.194 189 E C 1.839 178.378 176.600 -0.102 0.000 1.041 189 E CA 0.605 56.989 56.400 -0.027 0.000 0.874 189 E CB -0.099 29.598 29.700 -0.005 0.000 0.914 189 E HN 0.630 nan 8.360 nan 0.000 0.498 190 S N -1.169 114.429 115.700 -0.170 0.000 2.593 190 S HA 0.260 4.732 4.470 0.004 0.000 0.235 190 S C 0.890 175.350 174.600 -0.234 0.000 1.059 190 S CA 0.556 58.674 58.200 -0.136 0.000 0.953 190 S CB 0.184 63.362 63.200 -0.037 0.000 0.897 190 S HN 0.668 nan 8.310 nan 0.000 0.507 191 L N 2.056 122.926 121.223 -0.589 0.000 3.839 191 L HA -0.141 4.201 4.340 0.004 0.000 0.416 191 L C 0.624 177.429 176.870 -0.109 0.000 1.195 191 L CA 0.774 55.115 54.840 -0.833 0.000 0.946 191 L CB -3.147 38.665 42.059 -0.411 0.000 1.891 191 L HN 0.564 nan 8.230 nan 0.000 0.963 192 S N 0.435 116.198 115.700 0.104 0.000 2.670 192 S HA 0.238 4.710 4.470 0.004 0.000 0.308 192 S C -0.541 174.289 174.600 0.382 0.000 1.232 192 S CA -0.462 57.890 58.200 0.253 0.000 1.126 192 S CB 0.731 64.077 63.200 0.242 0.000 0.897 192 S HN 0.225 nan 8.310 nan 0.000 0.508 193 P HA -0.061 nan 4.420 nan 0.000 0.223 193 P C 1.600 179.013 177.300 0.190 0.000 1.151 193 P CA 0.970 64.219 63.100 0.248 0.000 0.787 193 P CB -0.090 31.710 31.700 0.166 0.000 0.788 194 S N -1.102 114.693 115.700 0.159 0.000 2.402 194 S HA -0.097 4.375 4.470 0.004 0.000 0.229 194 S C 1.832 176.506 174.600 0.123 0.000 1.021 194 S CA 0.836 59.105 58.200 0.114 0.000 0.974 194 S CB -1.339 61.913 63.200 0.087 0.000 0.800 194 S HN -0.074 nan 8.310 nan 0.000 0.484 195 L N 1.720 123.058 121.223 0.192 0.000 2.027 195 L HA 0.104 4.446 4.340 0.004 0.000 0.206 195 L C 2.745 179.719 176.870 0.173 0.000 1.074 195 L CA 1.047 55.999 54.840 0.186 0.000 0.745 195 L CB -1.157 41.105 42.059 0.337 0.000 0.898 195 L HN 0.227 nan 8.230 nan 0.000 0.433 196 V N 0.219 120.288 119.914 0.258 0.000 2.287 196 V HA -0.342 3.780 4.120 0.004 0.000 0.248 196 V C 2.959 179.152 176.094 0.164 0.000 1.053 196 V CA 2.473 64.912 62.300 0.230 0.000 1.027 196 V CB -1.293 30.678 31.823 0.245 0.000 0.646 196 V HN 0.583 nan 8.190 nan 0.000 0.447 197 K N 0.471 120.945 120.400 0.123 0.000 2.097 197 K HA -0.177 4.146 4.320 0.004 0.000 0.205 197 K C 2.203 178.818 176.600 0.025 0.000 1.050 197 K CA 1.855 58.182 56.287 0.067 0.000 0.938 197 K CB -0.619 31.913 32.500 0.054 0.000 0.718 197 K HN 0.601 nan 8.250 nan 0.000 0.442 198 K N -1.098 119.307 120.400 0.009 0.000 2.063 198 K HA -0.159 4.163 4.320 0.004 0.000 0.208 198 K C 1.700 178.220 176.600 -0.133 0.000 1.048 198 K CA 1.929 58.161 56.287 -0.092 0.000 0.928 198 K CB -0.275 32.130 32.500 -0.158 0.000 0.713 198 K HN 0.540 nan 8.250 nan 0.000 0.442 199 Y N 0.063 120.316 120.300 -0.079 0.000 2.511 199 Y HA 0.082 4.635 4.550 0.005 0.000 0.279 199 Y C 2.129 178.060 175.900 0.052 0.000 1.157 199 Y CA 0.336 58.434 58.100 -0.003 0.000 1.300 199 Y CB 0.116 38.464 38.460 -0.186 0.000 1.052 199 Y HN 0.096 nan 8.280 nan 0.000 0.529 200 M N 0.427 120.101 119.600 0.122 0.000 2.296 200 M HA -0.180 4.303 4.480 0.004 0.000 0.265 200 M C 2.207 178.491 176.300 -0.026 0.000 1.064 200 M CA 1.956 57.291 55.300 0.059 0.000 1.109 200 M CB 0.053 32.677 32.600 0.041 0.000 1.396 200 M HN 0.401 nan 8.290 nan 0.000 0.430 201 E N -0.794 119.327 120.200 -0.132 0.000 2.347 201 E HA -0.132 4.220 4.350 0.004 0.000 0.196 201 E C 0.477 176.816 176.600 -0.434 0.000 1.008 201 E CA 0.922 57.135 56.400 -0.312 0.000 0.852 201 E CB -0.746 28.685 29.700 -0.447 0.000 0.783 201 E HN 0.722 nan 8.360 nan 0.000 0.505 202 H N -0.530 118.538 119.070 -0.004 0.000 2.476 202 H HA 0.447 5.003 4.556 -0.000 0.000 0.256 202 H C -0.988 174.357 175.328 0.030 0.000 1.321 202 H CA -0.244 55.811 56.048 0.013 0.000 1.056 202 H CB 0.107 29.878 29.762 0.015 0.000 1.643 202 H HN 0.147 nan 8.280 nan 0.000 0.541 203 V N 2.687 122.634 119.914 0.055 0.000 2.447 203 V HA 0.246 4.368 4.120 0.004 0.000 0.292 203 V C -2.250 173.844 176.094 -0.001 0.000 1.021 203 V CA -1.789 60.516 62.300 0.008 0.000 0.850 203 V CB 2.205 34.016 31.823 -0.021 0.000 1.005 203 V HN 0.248 nan 8.190 nan 0.000 0.426 204 P HA 0.655 nan 4.420 nan 0.000 0.274 204 P C 0.441 177.776 177.300 0.059 0.000 1.231 204 P CA 0.483 63.588 63.100 0.009 0.000 0.790 204 P CB 1.202 32.922 31.700 0.032 0.000 0.951 205 G N 0.519 109.361 108.800 0.070 0.000 2.291 205 G HA2 -0.133 3.829 3.960 0.004 0.000 0.249 205 G HA3 -0.133 3.829 3.960 0.004 0.000 0.249 205 G C 0.410 175.447 174.900 0.229 0.000 1.340 205 G CA -0.232 44.958 45.100 0.150 0.000 1.017 205 G HN 0.522 nan 8.290 nan 0.000 0.470 206 I N 1.428 122.146 120.570 0.246 0.000 2.423 206 I HA -0.022 4.151 4.170 0.004 0.000 0.254 206 I C 2.447 178.828 176.117 0.441 0.000 1.151 206 I CA 2.605 64.099 61.300 0.324 0.000 1.421 206 I CB -0.342 37.768 38.000 0.183 0.000 1.079 206 I HN 0.682 nan 8.210 nan 0.000 0.431 207 G N -0.428 108.602 108.800 0.383 0.000 2.448 207 G HA2 -0.222 3.740 3.960 0.004 0.000 0.219 207 G HA3 -0.222 3.740 3.960 0.004 0.000 0.219 207 G C 1.612 176.601 174.900 0.148 0.000 1.127 207 G CA 0.838 46.169 45.100 0.384 0.000 0.766 207 G HN 0.482 nan 8.290 nan 0.000 0.552 208 S N 0.302 115.950 115.700 -0.086 0.000 2.368 208 S HA -0.136 4.337 4.470 0.004 0.000 0.225 208 S C 2.019 176.201 174.600 -0.697 0.000 1.030 208 S CA 1.309 59.137 58.200 -0.620 0.000 0.999 208 S CB -0.465 62.058 63.200 -1.129 0.000 0.844 208 S HN 0.533 nan 8.310 nan 0.000 0.459 209 Y N 0.470 120.671 120.300 -0.165 0.000 2.109 209 Y HA -0.058 4.493 4.550 0.001 0.000 0.285 209 Y C 2.208 178.208 175.900 0.167 0.000 1.131 209 Y CA 1.061 59.260 58.100 0.164 0.000 1.121 209 Y CB -0.872 37.760 38.460 0.287 0.000 0.987 209 Y HN 0.183 nan 8.280 nan 0.000 0.495 210 F N 0.641 120.742 119.950 0.251 0.000 2.043 210 F HA -0.305 4.225 4.527 0.004 0.000 0.297 210 F C 2.097 177.789 175.800 -0.180 0.000 1.121 210 F CA 1.505 59.457 58.000 -0.079 0.000 1.199 210 F CB -0.436 38.257 39.000 -0.512 0.000 0.968 210 F HN -0.069 nan 8.300 nan 0.000 0.478 211 I N -0.372 120.248 120.570 0.082 0.000 2.264 211 I HA -0.263 3.910 4.170 0.004 0.000 0.248 211 I C 2.498 178.567 176.117 -0.079 0.000 1.111 211 I CA 1.324 62.614 61.300 -0.017 0.000 1.382 211 I CB -1.914 36.109 38.000 0.039 0.000 1.060 211 I HN 0.133 nan 8.210 nan 0.000 0.418 212 S N 1.178 116.840 115.700 -0.064 0.000 2.368 212 S HA -0.116 4.356 4.470 0.004 0.000 0.224 212 S C 1.763 176.359 174.600 -0.007 0.000 1.029 212 S CA 1.059 59.262 58.200 0.004 0.000 0.988 212 S CB -0.231 63.035 63.200 0.110 0.000 0.838 212 S HN 0.470 nan 8.310 nan 0.000 0.462 213 N N 2.079 120.737 118.700 -0.070 0.000 2.120 213 N HA -0.003 4.739 4.740 0.004 0.000 0.188 213 N C 1.863 177.235 175.510 -0.230 0.000 1.024 213 N CA 1.253 54.217 53.050 -0.144 0.000 0.852 213 N CB -0.744 37.623 38.487 -0.199 0.000 1.003 213 N HN 0.390 nan 8.380 nan 0.000 0.424 214 A N 1.260 123.834 122.820 -0.411 0.000 1.873 214 A HA -0.130 4.193 4.320 0.004 0.000 0.218 214 A C 2.390 179.925 177.584 -0.081 0.000 1.193 214 A CA 2.455 54.238 52.037 -0.424 0.000 0.629 214 A CB -1.145 17.488 19.000 -0.612 0.000 0.826 214 A HN 0.333 nan 8.150 nan 0.000 0.447 215 A N -0.685 122.166 122.820 0.051 0.000 1.948 215 A HA -0.222 4.101 4.320 0.004 0.000 0.220 215 A C 2.274 179.930 177.584 0.120 0.000 1.177 215 A CA 1.959 54.102 52.037 0.177 0.000 0.636 215 A CB -0.518 18.544 19.000 0.104 0.000 0.815 215 A HN 0.602 nan 8.150 nan 0.000 0.449 216 R N -0.913 119.605 120.500 0.031 0.000 2.073 216 R HA -0.145 4.198 4.340 0.004 0.000 0.229 216 R C 2.382 178.663 176.300 -0.030 0.000 1.120 216 R CA 1.562 57.667 56.100 0.009 0.000 0.967 216 R CB -0.237 30.059 30.300 -0.007 0.000 0.862 216 R HN 0.383 nan 8.270 nan 0.000 0.436 217 R N -0.030 120.404 120.500 -0.109 0.000 2.083 217 R HA -0.170 4.173 4.340 0.004 0.000 0.237 217 R C 1.871 178.077 176.300 -0.157 0.000 1.137 217 R CA 1.842 57.804 56.100 -0.230 0.000 0.951 217 R CB -1.039 29.041 30.300 -0.366 0.000 0.851 217 R HN 0.295 nan 8.270 nan 0.000 0.434 218 Y N -0.676 119.618 120.300 -0.010 0.000 2.165 218 Y HA -0.148 4.404 4.550 0.003 0.000 0.286 218 Y C 2.554 178.442 175.900 -0.021 0.000 1.155 218 Y CA 1.772 59.867 58.100 -0.008 0.000 1.164 218 Y CB -1.223 37.259 38.460 0.036 0.000 0.978 218 Y HN 0.129 nan 8.280 nan 0.000 0.513 219 F N 0.358 120.395 119.950 0.145 0.000 2.075 219 F HA -0.236 4.294 4.527 0.004 0.000 0.297 219 F C 2.247 178.069 175.800 0.037 0.000 1.113 219 F CA 1.971 60.017 58.000 0.076 0.000 1.218 219 F CB -1.402 37.632 39.000 0.056 0.000 0.984 219 F HN 0.153 nan 8.300 nan 0.000 0.472 220 N N 0.488 119.192 118.700 0.008 0.000 2.334 220 N HA -0.118 4.625 4.740 0.004 0.000 0.187 220 N C 1.404 176.904 175.510 -0.017 0.000 1.016 220 N CA 1.419 54.460 53.050 -0.014 0.000 0.879 220 N CB -0.638 37.824 38.487 -0.043 0.000 0.965 220 N HN 0.627 nan 8.380 nan 0.000 0.438 221 L N -1.271 119.948 121.223 -0.007 0.000 2.607 221 L HA 0.227 4.569 4.340 0.004 0.000 0.228 221 L C 1.344 178.225 176.870 0.019 0.000 1.123 221 L CA 0.246 55.084 54.840 -0.004 0.000 0.890 221 L CB -0.156 41.896 42.059 -0.011 0.000 1.103 221 L HN 0.212 nan 8.230 nan 0.000 0.468 222 G N 0.622 109.438 108.800 0.027 0.000 2.205 222 G HA2 -0.323 3.640 3.960 0.004 0.000 0.261 222 G HA3 -0.323 3.640 3.960 0.004 0.000 0.261 222 G C 0.509 175.426 174.900 0.028 0.000 0.980 222 G CA 0.058 45.172 45.100 0.023 0.000 0.632 222 G HN 0.341 nan 8.290 nan 0.000 0.533 223 M N 1.670 121.301 119.600 0.051 0.000 3.442 223 M HA 0.233 4.715 4.480 0.004 0.000 0.232 223 M C 1.144 177.448 176.300 0.008 0.000 1.508 223 M CA -0.156 55.162 55.300 0.030 0.000 1.647 223 M CB -0.236 32.404 32.600 0.067 0.000 1.126 223 M HN 0.052 nan 8.290 nan 0.000 0.557 224 N N 1.673 120.373 118.700 0.000 0.000 2.309 224 N HA -0.119 4.623 4.740 0.004 0.000 0.182 224 N C 0.770 176.261 175.510 -0.032 0.000 1.018 224 N CA 1.210 54.259 53.050 -0.001 0.000 0.876 224 N CB -0.030 38.459 38.487 0.002 0.000 0.972 224 N HN 0.539 nan 8.380 nan 0.000 0.434 225 D N 0.877 121.242 120.400 -0.058 0.000 2.078 225 D HA -0.107 4.535 4.640 0.004 0.000 0.193 225 D C 2.304 178.527 176.300 -0.129 0.000 0.990 225 D CA 2.267 56.221 54.000 -0.077 0.000 0.827 225 D CB -0.401 40.355 40.800 -0.074 0.000 0.975 225 D HN 0.386 nan 8.370 nan 0.000 0.451 226 K N 0.654 120.904 120.400 -0.250 0.000 2.097 226 K HA -0.050 4.272 4.320 0.004 0.000 0.205 226 K C 2.209 178.625 176.600 -0.307 0.000 1.050 226 K CA 1.518 57.535 56.287 -0.450 0.000 0.938 226 K CB -1.162 30.709 32.500 -1.049 0.000 0.718 226 K HN 0.126 nan 8.250 nan 0.000 0.442 227 S N 0.222 115.837 115.700 -0.142 0.000 2.365 227 S HA -0.194 4.278 4.470 0.004 0.000 0.225 227 S C 2.530 177.155 174.600 0.042 0.000 1.039 227 S CA 2.735 60.979 58.200 0.074 0.000 1.033 227 S CB -0.426 62.834 63.200 0.099 0.000 0.887 227 S HN 0.777 nan 8.310 nan 0.000 0.447 228 K N 0.831 121.231 120.400 0.001 0.000 2.103 228 K HA 0.356 4.678 4.320 0.004 0.000 0.204 228 K C 2.364 178.964 176.600 0.000 0.000 1.052 228 K CA 1.485 57.775 56.287 0.006 0.000 0.945 228 K CB -1.546 30.953 32.500 -0.002 0.000 0.722 228 K HN 0.620 nan 8.250 nan 0.000 0.443 229 A N 0.760 123.565 122.820 -0.024 0.000 1.859 229 A HA -0.188 4.134 4.320 0.004 0.000 0.217 229 A C 2.660 180.248 177.584 0.007 0.000 1.198 229 A CA 1.849 53.873 52.037 -0.020 0.000 0.629 229 A CB -1.273 17.698 19.000 -0.050 0.000 0.830 229 A HN 0.641 nan 8.150 nan 0.000 0.446 230 C N -1.964 117.352 119.300 0.027 0.000 2.413 230 C HA -0.030 4.432 4.460 0.004 0.000 0.276 230 C C 3.019 178.034 174.990 0.042 0.000 1.236 230 C CA 1.514 60.568 59.018 0.061 0.000 1.735 230 C CB -1.897 25.925 27.740 0.136 0.000 2.031 230 C HN 0.659 nan 8.230 nan 0.000 0.474 231 F N 0.466 120.443 119.950 0.046 0.000 2.102 231 F HA -0.019 4.510 4.527 0.004 0.000 0.298 231 F C 2.473 178.291 175.800 0.030 0.000 1.105 231 F CA 2.508 60.534 58.000 0.042 0.000 1.239 231 F CB -1.505 37.523 39.000 0.048 0.000 0.991 231 F HN 0.512 nan 8.300 nan 0.000 0.474 232 E N 0.576 120.790 120.200 0.023 0.000 2.085 232 E HA -0.131 4.221 4.350 0.004 0.000 0.194 232 E C 2.144 178.752 176.600 0.013 0.000 0.994 232 E CA 1.715 58.125 56.400 0.017 0.000 0.801 232 E CB -1.263 28.443 29.700 0.010 0.000 0.743 232 E HN 0.890 nan 8.360 nan 0.000 0.453 233 L N 0.549 121.779 121.223 0.011 0.000 1.971 233 L HA -0.162 4.181 4.340 0.004 0.000 0.215 233 L C 2.663 179.531 176.870 -0.004 0.000 1.072 233 L CA 2.509 57.352 54.840 0.005 0.000 0.758 233 L CB -0.743 41.321 42.059 0.009 0.000 0.889 233 L HN 0.236 nan 8.230 nan 0.000 0.433 234 V N 0.335 120.241 119.914 -0.013 0.000 2.407 234 V HA -0.287 3.836 4.120 0.004 0.000 0.248 234 V C 3.246 179.344 176.094 0.006 0.000 1.055 234 V CA 2.378 64.655 62.300 -0.039 0.000 1.049 234 V CB -1.601 30.172 31.823 -0.084 0.000 0.662 234 V HN 0.680 nan 8.190 nan 0.000 0.455 235 R N 0.216 120.732 120.500 0.026 0.000 2.139 235 R HA -0.206 4.137 4.340 0.004 0.000 0.243 235 R C 2.347 178.664 176.300 0.028 0.000 1.145 235 R CA 2.581 58.704 56.100 0.038 0.000 0.976 235 R CB -1.364 28.957 30.300 0.034 0.000 0.866 235 R HN 0.664 nan 8.270 nan 0.000 0.449 236 R N 0.684 121.194 120.500 0.016 0.000 2.087 236 R HA 0.179 4.522 4.340 0.004 0.000 0.216 236 R C 2.304 178.610 176.300 0.010 0.000 1.114 236 R CA 1.211 57.318 56.100 0.013 0.000 1.002 236 R CB -0.356 29.949 30.300 0.008 0.000 0.903 236 R HN 0.423 nan 8.270 nan 0.000 0.445 237 K N 0.135 120.536 120.400 0.002 0.000 2.459 237 K HA 0.010 4.332 4.320 0.004 0.000 0.193 237 K C -0.420 176.182 176.600 0.002 0.000 1.030 237 K CA 0.641 56.927 56.287 -0.002 0.000 1.026 237 K CB 0.511 33.004 32.500 -0.012 0.000 0.809 237 K HN 0.413 nan 8.250 nan 0.000 0.504 238 D N -0.695 119.711 120.400 0.011 0.000 3.449 238 D HA 0.120 4.762 4.640 0.004 0.000 0.262 238 D C -2.362 173.986 176.300 0.081 0.000 1.343 238 D CA -1.279 52.743 54.000 0.038 0.000 0.787 238 D CB 0.771 41.571 40.800 -0.001 0.000 1.412 238 D HN -0.184 nan 8.370 nan 0.000 0.652 239 P HA -0.169 nan 4.420 nan 0.000 0.219 239 P C 1.763 179.109 177.300 0.078 0.000 1.146 239 P CA 1.203 64.341 63.100 0.063 0.000 0.808 239 P CB -0.113 31.611 31.700 0.041 0.000 0.779 240 M N -4.307 115.341 119.600 0.079 0.000 2.492 240 M HA 0.132 4.614 4.480 0.004 0.000 0.262 240 M C 0.958 177.297 176.300 0.065 0.000 1.090 240 M CA 0.140 55.476 55.300 0.060 0.000 1.110 240 M CB -2.318 30.312 32.600 0.049 0.000 1.407 240 M HN -0.150 nan 8.290 nan 0.000 0.470 241 F N 2.644 122.572 119.950 -0.037 0.000 2.626 241 F HA 0.375 4.904 4.527 0.003 0.000 0.354 241 F C 1.063 176.823 175.800 -0.066 0.000 1.168 241 F CA 0.386 58.343 58.000 -0.072 0.000 1.368 241 F CB -0.058 38.876 39.000 -0.110 0.000 1.092 241 F HN 0.774 nan 8.300 nan 0.000 0.612 242 L N 0.000 120.217 121.223 -1.677 0.000 2.949 242 L HA 0.000 4.342 4.340 0.004 0.000 0.249 242 L CA 0.000 54.157 54.840 -1.139 0.000 0.813 242 L CB 0.000 41.370 42.059 -1.149 0.000 0.961 242 L HN 0.000 nan 8.230 nan 0.000 0.502