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 2wmq_1_A DATA FIRST_RESID 7 DATA SEQUENCE EDWDLVQTLG EGAYGEVQLA VNRVTEEAVA VKIVDXXXXX XXXXNIKKEI DATA SEQUENCE CINKMLNHEN VVKFYGHXXX XXXXXLFLEY CSGGELFDRI EPDIGMPEPD DATA SEQUENCE AQRFFHQLMA GVVYLHGIGI THRDIKPENL LLDERDNLKI SDFGLATVFR DATA SEQUENCE YNNRERLLNK MCGTLPYVAP ELLKRREFHA EPVDVWSCGI VLTAMLAGEL DATA SEQUENCE PWDQPSDSCQ EYSDWKEKKT YLNPWKKIDS APLALLHKIL VENPSARITI DATA SEQUENCE PDIKKDRWYN KPL 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.345 176.600 -0.424 0.000 1.382 7 E CA 0.000 56.124 56.400 -0.461 0.000 0.976 7 E CB 0.000 29.556 29.700 -0.240 0.000 0.812 8 D N 0.756 120.953 120.400 -0.339 0.000 2.485 8 D HA 0.326 3.333 4.640 -2.721 0.000 0.221 8 D C -0.394 175.829 176.300 -0.127 0.000 1.112 8 D CA -0.382 53.530 54.000 -0.148 0.000 0.911 8 D CB -0.137 40.621 40.800 -0.070 0.000 1.019 8 D HN 0.427 nan 8.370 nan 0.000 0.516 9 W N 1.469 122.780 121.300 0.018 0.000 2.137 9 W HA 0.149 3.230 4.660 -2.631 0.000 0.344 9 W C 0.686 177.222 176.519 0.027 0.000 1.286 9 W CA -0.221 57.144 57.345 0.034 0.000 1.240 9 W CB 0.545 30.066 29.460 0.100 0.000 1.141 9 W HN 0.159 nan 8.180 nan 0.000 0.579 10 D N 1.099 121.649 120.400 0.250 0.000 2.252 10 D HA 0.365 3.372 4.640 -2.721 0.000 0.245 10 D C -0.664 175.711 176.300 0.126 0.000 1.009 10 D CA -0.641 53.444 54.000 0.141 0.000 0.870 10 D CB 1.338 42.184 40.800 0.076 0.000 1.251 10 D HN 0.103 nan 8.370 nan 0.000 0.460 11 L N 2.480 123.749 121.223 0.076 0.000 2.302 11 L HA 0.187 2.895 4.340 -2.721 0.000 0.285 11 L C 1.282 178.163 176.870 0.019 0.000 1.090 11 L CA -0.531 54.331 54.840 0.037 0.000 0.866 11 L CB 0.727 42.798 42.059 0.020 0.000 1.244 11 L HN 0.244 nan 8.230 nan 0.000 0.435 12 V N 2.331 122.250 119.914 0.007 0.000 2.323 12 V HA -0.134 2.353 4.120 -2.721 0.000 0.244 12 V C 0.765 176.856 176.094 -0.004 0.000 1.041 12 V CA 1.332 63.632 62.300 -0.001 0.000 1.025 12 V CB -0.673 31.141 31.823 -0.015 0.000 0.656 12 V HN 0.994 nan 8.190 nan 0.000 0.451 13 Q N -2.349 117.442 119.800 -0.014 0.000 2.633 13 Q HA 0.347 3.054 4.340 -2.721 0.000 0.289 13 Q C -1.162 174.832 176.000 -0.009 0.000 0.940 13 Q CA -0.657 55.142 55.803 -0.006 0.000 0.785 13 Q CB 1.411 30.151 28.738 0.003 0.000 1.467 13 Q HN 0.004 nan 8.270 nan 0.000 0.401 14 T N 1.967 116.520 114.554 -0.002 0.000 2.779 14 T HA 0.264 2.981 4.350 -2.721 0.000 0.296 14 T C 0.719 175.426 174.700 0.012 0.000 0.938 14 T CA -0.048 62.051 62.100 -0.002 0.000 1.119 14 T CB 0.198 69.065 68.868 -0.002 0.000 0.891 14 T HN 0.488 nan 8.240 nan 0.000 0.526 15 L N 2.808 124.041 121.223 0.017 0.000 2.221 15 L HA 0.372 3.079 4.340 -2.721 0.000 0.202 15 L C 1.453 178.340 176.870 0.028 0.000 1.074 15 L CA 0.161 55.028 54.840 0.045 0.000 0.795 15 L CB -0.007 42.100 42.059 0.081 0.000 0.960 15 L HN 0.659 nan 8.230 nan 0.000 0.458 16 G N -0.914 107.892 108.800 0.011 0.000 2.660 16 G HA2 0.656 2.983 3.960 -2.721 0.000 0.294 16 G HA3 0.656 2.983 3.960 -2.721 0.000 0.294 16 G C -1.583 173.309 174.900 -0.014 0.000 1.369 16 G CA 0.169 45.266 45.100 -0.005 0.000 0.912 16 G HN 0.025 nan 8.290 nan 0.000 0.479 17 E N -1.533 118.654 120.200 -0.022 0.000 2.416 17 E HA 0.930 3.647 4.350 -2.721 0.000 0.273 17 E C 0.162 176.744 176.600 -0.031 0.000 0.935 17 E CA -0.253 56.133 56.400 -0.024 0.000 0.784 17 E CB 1.530 31.218 29.700 -0.020 0.000 1.301 17 E HN 2.615 nan 8.360 nan 0.000 0.454 18 G N -1.073 107.710 108.800 -0.028 0.000 2.629 18 G HA2 0.588 2.915 3.960 -2.721 0.000 0.686 18 G HA3 0.588 2.915 3.960 -2.721 0.000 0.686 18 G C 0.524 175.406 174.900 -0.031 0.000 1.232 18 G CA 0.954 46.035 45.100 -0.031 0.000 0.803 18 G HN 2.763 nan 8.290 nan 0.000 0.638 19 A N -1.607 121.195 122.820 -0.029 0.000 6.581 19 A HA 0.523 3.210 4.320 -2.721 0.000 0.228 19 A C 1.124 178.694 177.584 -0.023 0.000 2.346 19 A CA 1.062 53.082 52.037 -0.028 0.000 0.681 19 A CB -1.437 17.544 19.000 -0.031 0.000 0.930 19 A HN 2.835 nan 8.150 nan 0.000 0.360 20 Y N -0.451 119.836 120.300 -0.022 0.000 2.526 20 Y HA 0.564 3.482 4.550 -2.721 0.000 0.330 20 Y C 2.282 178.170 175.900 -0.020 0.000 1.156 20 Y CA 0.935 59.024 58.100 -0.019 0.000 1.419 20 Y CB -0.456 37.994 38.460 -0.017 0.000 1.250 20 Y HN 2.949 nan 8.280 nan 0.000 0.540 21 G N 1.968 110.756 108.800 -0.019 0.000 2.782 21 G HA2 0.176 2.503 3.960 -2.721 0.000 0.228 21 G HA3 0.176 2.503 3.960 -2.721 0.000 0.228 21 G C -0.581 174.304 174.900 -0.024 0.000 1.372 21 G CA -0.028 45.059 45.100 -0.022 0.000 0.862 21 G HN 2.171 nan 8.290 nan 0.000 0.547 22 E N -2.347 117.835 120.200 -0.028 0.000 2.413 22 E HA 0.670 3.387 4.350 -2.721 0.000 0.277 22 E C -1.003 175.576 176.600 -0.035 0.000 0.958 22 E CA -1.225 55.158 56.400 -0.028 0.000 0.779 22 E CB 2.111 31.797 29.700 -0.023 0.000 1.278 22 E HN 0.767 nan 8.360 nan 0.000 0.456 23 V N 1.386 121.283 119.914 -0.029 0.000 2.472 23 V HA 0.337 2.825 4.120 -2.721 0.000 0.290 23 V C -0.139 175.937 176.094 -0.030 0.000 1.037 23 V CA -0.496 61.784 62.300 -0.033 0.000 0.908 23 V CB 1.249 33.064 31.823 -0.013 0.000 0.985 23 V HN 0.635 nan 8.190 nan 0.000 0.454 24 Q N 1.849 121.618 119.800 -0.051 0.000 2.433 24 Q HA 0.570 3.278 4.340 -2.721 0.000 0.279 24 Q C -1.389 174.569 176.000 -0.070 0.000 1.105 24 Q CA -1.092 54.682 55.803 -0.049 0.000 0.815 24 Q CB 2.919 31.626 28.738 -0.051 0.000 1.403 24 Q HN 0.611 nan 8.270 nan 0.000 0.435 25 L N 1.316 122.490 121.223 -0.081 0.000 2.290 25 L HA 0.599 3.306 4.340 -2.721 0.000 0.284 25 L C -1.259 175.547 176.870 -0.106 0.000 1.078 25 L CA 0.238 54.978 54.840 -0.166 0.000 0.815 25 L CB 0.914 42.829 42.059 -0.240 0.000 1.162 25 L HN 0.646 nan 8.230 nan 0.000 0.435 26 A N 5.603 128.370 122.820 -0.089 0.000 2.311 26 A HA 0.698 3.386 4.320 -2.721 0.000 0.306 26 A C -1.134 176.597 177.584 0.246 0.000 1.189 26 A CA -0.560 51.517 52.037 0.066 0.000 0.791 26 A CB 1.074 20.077 19.000 0.005 0.000 1.172 26 A HN 0.503 nan 8.150 nan 0.000 0.481 27 V N 3.786 123.854 119.914 0.257 0.000 2.394 27 V HA 0.225 2.713 4.120 -2.721 0.000 0.282 27 V C 0.529 176.759 176.094 0.227 0.000 1.031 27 V CA -0.998 61.450 62.300 0.246 0.000 0.881 27 V CB 1.488 33.361 31.823 0.082 0.000 0.982 27 V HN 0.938 nan 8.190 nan 0.000 0.451 28 N N 3.855 122.566 118.700 0.019 0.000 2.458 28 N HA 0.035 3.142 4.740 -2.721 0.000 0.258 28 N C 1.286 176.637 175.510 -0.265 0.000 1.219 28 N CA 0.101 52.837 53.050 -0.522 0.000 0.902 28 N CB 0.840 38.773 38.487 -0.924 0.000 1.076 28 N HN 0.675 nan 8.380 nan 0.000 0.455 29 R N 3.031 123.371 120.500 -0.266 0.000 2.081 29 R HA -0.094 2.613 4.340 -2.721 0.000 0.235 29 R C 1.086 177.297 176.300 -0.147 0.000 1.131 29 R CA 1.551 57.559 56.100 -0.154 0.000 0.960 29 R CB -0.010 30.209 30.300 -0.136 0.000 0.856 29 R HN 0.498 nan 8.270 nan 0.000 0.436 30 V N -0.217 119.578 119.914 -0.198 0.000 2.339 30 V HA -0.141 2.346 4.120 -2.721 0.000 0.234 30 V C 2.568 178.576 176.094 -0.143 0.000 1.053 30 V CA 1.918 64.124 62.300 -0.156 0.000 1.042 30 V CB -0.892 30.830 31.823 -0.168 0.000 0.678 30 V HN 0.550 nan 8.190 nan 0.000 0.475 31 T N -1.413 113.032 114.554 -0.182 0.000 2.788 31 T HA -0.244 2.473 4.350 -2.721 0.000 0.268 31 T C 1.268 175.900 174.700 -0.113 0.000 1.044 31 T CA 1.872 63.886 62.100 -0.144 0.000 1.139 31 T CB -0.267 68.498 68.868 -0.171 0.000 0.867 31 T HN 0.633 nan 8.240 nan 0.000 0.454 32 E N -0.236 119.876 120.200 -0.146 0.000 3.687 32 E HA -0.161 2.556 4.350 -2.721 0.000 0.319 32 E C -0.492 176.098 176.600 -0.017 0.000 0.821 32 E CA 0.455 56.809 56.400 -0.077 0.000 1.195 32 E CB -1.723 27.952 29.700 -0.041 0.000 1.605 32 E HN 0.798 nan 8.360 nan 0.000 0.419 33 E N 0.259 120.441 120.200 -0.030 0.000 2.414 33 E HA 0.251 2.968 4.350 -2.721 0.000 0.263 33 E C -0.115 176.626 176.600 0.235 0.000 1.000 33 E CA 0.641 57.094 56.400 0.088 0.000 0.914 33 E CB 0.757 30.509 29.700 0.086 0.000 0.948 33 E HN 0.334 nan 8.360 nan 0.000 0.444 34 A N 3.344 126.288 122.820 0.207 0.000 2.309 34 A HA 0.514 3.201 4.320 -2.721 0.000 0.298 34 A C -0.202 177.510 177.584 0.212 0.000 1.165 34 A CA -0.539 51.600 52.037 0.171 0.000 0.821 34 A CB 0.641 19.697 19.000 0.092 0.000 1.102 34 A HN 0.407 nan 8.150 nan 0.000 0.500 35 V N -1.617 118.359 119.914 0.103 0.000 3.165 35 V HA 0.985 3.472 4.120 -2.721 0.000 0.309 35 V C -0.191 175.898 176.094 -0.008 0.000 1.267 35 V CA -0.490 61.883 62.300 0.121 0.000 1.067 35 V CB 1.281 33.094 31.823 -0.016 0.000 1.082 35 V HN 1.836 nan 8.190 nan 0.000 0.451 36 A N 0.529 123.392 122.820 0.072 0.000 2.350 36 A HA 0.906 3.594 4.320 -2.721 0.000 0.324 36 A C -0.868 176.656 177.584 -0.099 0.000 1.118 36 A CA -0.701 51.341 52.037 0.008 0.000 0.783 36 A CB 1.775 20.855 19.000 0.133 0.000 1.236 36 A HN 1.560 nan 8.150 nan 0.000 0.457 37 V N 2.423 122.234 119.914 -0.172 0.000 2.444 37 V HA 0.382 2.869 4.120 -2.721 0.000 0.294 37 V C 0.080 176.058 176.094 -0.193 0.000 1.022 37 V CA -0.697 61.416 62.300 -0.313 0.000 0.850 37 V CB 1.404 32.974 31.823 -0.422 0.000 0.992 37 V HN 0.905 nan 8.190 nan 0.000 0.426 38 K N 5.311 125.610 120.400 -0.169 0.000 2.227 38 K HA 0.510 3.197 4.320 -2.721 0.000 0.280 38 K C -0.934 175.602 176.600 -0.106 0.000 1.041 38 K CA -0.591 55.641 56.287 -0.093 0.000 0.905 38 K CB 0.766 33.245 32.500 -0.036 0.000 1.068 38 K HN 0.536 nan 8.250 nan 0.000 0.470 39 I N 5.877 126.400 120.570 -0.078 0.000 2.371 39 I HA 0.229 2.766 4.170 -2.721 0.000 0.282 39 I C -0.613 175.481 176.117 -0.037 0.000 1.031 39 I CA -0.776 60.485 61.300 -0.066 0.000 1.180 39 I CB 0.955 38.919 38.000 -0.061 0.000 1.336 39 I HN 0.274 nan 8.210 nan 0.000 0.467 40 V N 6.088 125.987 119.914 -0.025 0.000 2.531 40 V HA 0.381 2.868 4.120 -2.721 0.000 0.301 40 V C -0.315 175.777 176.094 -0.004 0.000 1.034 40 V CA -0.612 61.679 62.300 -0.014 0.000 0.865 40 V CB 2.354 34.169 31.823 -0.012 0.000 0.995 40 V HN 0.766 nan 8.190 nan 0.000 0.424 52 I N 2.409 122.955 120.570 -0.040 0.000 2.546 52 I HA 0.051 2.588 4.170 -2.721 0.000 0.255 52 I C 1.545 177.619 176.117 -0.072 0.000 1.163 52 I CA 1.592 62.865 61.300 -0.046 0.000 1.457 52 I CB 0.024 38.007 38.000 -0.028 0.000 1.092 52 I HN 0.107 nan 8.210 nan 0.000 0.434 53 K N 0.230 120.590 120.400 -0.067 0.000 2.148 53 K HA -0.202 2.485 4.320 -2.721 0.000 0.204 53 K C 2.107 178.642 176.600 -0.107 0.000 1.050 53 K CA 1.437 57.673 56.287 -0.086 0.000 0.942 53 K CB -0.120 32.345 32.500 -0.060 0.000 0.724 53 K HN 0.295 nan 8.250 nan 0.000 0.446 54 K N 1.779 122.125 120.400 -0.090 0.000 2.076 54 K HA -0.159 2.528 4.320 -2.721 0.000 0.204 54 K C 2.021 178.551 176.600 -0.117 0.000 1.051 54 K CA 1.297 57.528 56.287 -0.094 0.000 0.949 54 K CB 0.087 32.546 32.500 -0.068 0.000 0.726 54 K HN 0.067 nan 8.250 nan 0.000 0.443 55 E N 0.710 120.846 120.200 -0.107 0.000 2.070 55 E HA -0.223 2.495 4.350 -2.721 0.000 0.197 55 E C 1.928 178.379 176.600 -0.248 0.000 1.004 55 E CA 1.758 58.089 56.400 -0.116 0.000 0.805 55 E CB -0.120 29.536 29.700 -0.072 0.000 0.744 55 E HN 0.423 nan 8.360 nan 0.000 0.451 56 I N 0.606 121.002 120.570 -0.290 0.000 2.226 56 I HA -0.314 2.223 4.170 -2.721 0.000 0.245 56 I C 2.841 178.685 176.117 -0.455 0.000 1.100 56 I CA 0.837 61.846 61.300 -0.485 0.000 1.374 56 I CB -0.340 37.412 38.000 -0.413 0.000 1.057 56 I HN 0.438 nan 8.210 nan 0.000 0.413 57 C N 1.351 120.488 119.300 -0.271 0.000 2.413 57 C HA -0.193 2.634 4.460 -2.721 0.000 0.277 57 C C 2.735 177.604 174.990 -0.202 0.000 1.228 57 C CA 1.000 59.905 59.018 -0.188 0.000 1.731 57 C CB -0.871 26.794 27.740 -0.124 0.000 2.042 57 C HN 0.418 nan 8.230 nan 0.000 0.468 58 I N 1.181 121.627 120.570 -0.208 0.000 2.179 58 I HA -0.195 2.342 4.170 -2.721 0.000 0.242 58 I C 2.453 178.373 176.117 -0.329 0.000 1.088 58 I CA 1.749 62.922 61.300 -0.211 0.000 1.357 58 I CB -0.735 37.173 38.000 -0.153 0.000 1.051 58 I HN 0.500 nan 8.210 nan 0.000 0.409 59 N N 1.167 119.590 118.700 -0.461 0.000 2.137 59 N HA -0.244 2.863 4.740 -2.721 0.000 0.190 59 N C 1.992 177.283 175.510 -0.366 0.000 1.017 59 N CA 2.150 54.860 53.050 -0.568 0.000 0.859 59 N CB -0.170 37.741 38.487 -0.960 0.000 1.002 59 N HN 0.414 nan 8.380 nan 0.000 0.428 60 K N 1.131 121.339 120.400 -0.321 0.000 2.209 60 K HA -0.029 2.659 4.320 -2.721 0.000 0.204 60 K C 1.942 178.554 176.600 0.020 0.000 1.048 60 K CA 1.265 57.541 56.287 -0.018 0.000 0.940 60 K CB -0.661 31.844 32.500 0.008 0.000 0.729 60 K HN 0.303 nan 8.250 nan 0.000 0.451 61 M N 0.204 119.776 119.600 -0.047 0.000 2.492 61 M HA 0.206 3.053 4.480 -2.721 0.000 0.262 61 M C 0.249 176.579 176.300 0.050 0.000 1.090 61 M CA 0.349 55.646 55.300 -0.006 0.000 1.110 61 M CB -0.070 32.503 32.600 -0.045 0.000 1.407 61 M HN 0.084 nan 8.290 nan 0.000 0.470 62 L N 1.678 122.914 121.223 0.021 0.000 2.278 62 L HA 0.245 2.952 4.340 -2.721 0.000 0.287 62 L C -0.269 176.695 176.870 0.156 0.000 1.072 62 L CA -0.304 54.606 54.840 0.117 0.000 0.819 62 L CB -0.058 41.956 42.059 -0.076 0.000 1.176 62 L HN 0.113 nan 8.230 nan 0.000 0.435 63 N N 2.854 121.690 118.700 0.227 0.000 2.648 63 N HA 0.316 3.423 4.740 -2.721 0.000 0.261 63 N C -1.305 174.091 175.510 -0.191 0.000 1.138 63 N CA -0.358 52.727 53.050 0.059 0.000 0.804 63 N CB 0.600 39.144 38.487 0.094 0.000 1.237 63 N HN 0.569 nan 8.380 nan 0.000 0.532 64 H N 1.390 120.248 119.070 -0.354 0.000 3.079 64 H HA 0.139 3.062 4.556 -2.723 0.000 0.356 64 H C 0.013 175.220 175.328 -0.201 0.000 1.221 64 H CA -0.369 55.391 56.048 -0.479 0.000 1.185 64 H CB 1.715 30.879 29.762 -0.996 0.000 1.882 64 H HN 0.556 nan 8.280 nan 0.000 0.543 65 E N 2.192 122.005 120.200 -0.645 0.000 2.478 65 E HA -0.091 2.626 4.350 -2.721 0.000 0.198 65 E C -0.347 176.214 176.600 -0.066 0.000 1.046 65 E CA 0.787 57.009 56.400 -0.297 0.000 0.870 65 E CB -0.080 29.431 29.700 -0.314 0.000 0.818 65 E HN 0.504 nan 8.360 nan 0.000 0.527 66 N N 0.186 119.002 118.700 0.194 0.000 2.282 66 N HA 0.178 3.286 4.740 -2.721 0.000 0.240 66 N C -1.271 174.381 175.510 0.237 0.000 1.182 66 N CA -0.190 53.015 53.050 0.258 0.000 0.874 66 N CB 1.609 40.283 38.487 0.312 0.000 1.126 66 N HN -0.121 nan 8.380 nan 0.000 0.516 67 V N 1.071 121.114 119.914 0.215 0.000 2.638 67 V HA 0.269 2.757 4.120 -2.721 0.000 0.306 67 V C 0.190 176.387 176.094 0.172 0.000 1.052 67 V CA -1.007 61.435 62.300 0.235 0.000 0.885 67 V CB 2.301 34.291 31.823 0.278 0.000 0.999 67 V HN -0.176 nan 8.190 nan 0.000 0.424 68 V N 4.780 124.815 119.914 0.203 0.000 2.475 68 V HA 0.002 2.489 4.120 -2.721 0.000 0.292 68 V C 0.798 176.939 176.094 0.078 0.000 1.003 68 V CA 0.127 62.505 62.300 0.130 0.000 1.120 68 V CB -0.185 31.732 31.823 0.157 0.000 0.937 68 V HN 0.782 nan 8.190 nan 0.000 0.476 69 K N 4.482 124.859 120.400 -0.038 0.000 2.401 69 K HA 0.210 2.897 4.320 -2.721 0.000 0.278 69 K C -0.399 176.038 176.600 -0.270 0.000 1.018 69 K CA -0.148 56.054 56.287 -0.142 0.000 0.981 69 K CB 0.489 32.866 32.500 -0.205 0.000 0.933 69 K HN 0.548 nan 8.250 nan 0.000 0.477 70 F N 3.635 123.426 119.950 -0.264 0.000 2.405 70 F HA 0.185 3.152 4.527 -2.600 0.000 0.355 70 F C -0.157 175.566 175.800 -0.128 0.000 1.121 70 F CA -0.419 57.466 58.000 -0.192 0.000 1.112 70 F CB 0.406 39.372 39.000 -0.056 0.000 1.126 70 F HN 0.502 nan 8.300 nan 0.000 0.481 71 Y N 3.860 123.850 120.300 -0.517 0.000 2.284 71 Y HA 0.520 3.399 4.550 -2.786 0.000 0.293 71 Y C 1.450 176.960 175.900 -0.649 0.000 1.140 71 Y CA 0.177 58.030 58.100 -0.412 0.000 1.153 71 Y CB -0.588 37.752 38.460 -0.200 0.000 1.114 71 Y HN 0.601 nan 8.280 nan 0.000 0.521 72 G N -1.778 106.644 108.800 -0.630 0.000 2.561 72 G HA2 0.536 2.863 3.960 -2.721 0.000 0.310 72 G HA3 0.536 2.863 3.960 -2.721 0.000 0.310 72 G C -1.817 173.140 174.900 0.096 0.000 1.292 72 G CA -0.355 44.507 45.100 -0.397 0.000 0.811 72 G HN 0.401 nan 8.290 nan 0.000 0.482 83 F N 3.397 123.340 119.950 -0.012 0.000 2.361 83 F HA 0.728 5.164 4.527 -0.151 0.000 0.364 83 F C -0.121 175.640 175.800 -0.064 0.000 1.120 83 F CA -0.403 57.539 58.000 -0.098 0.000 1.102 83 F CB 0.819 39.702 39.000 -0.195 0.000 1.183 83 F HN 0.092 nan 8.300 nan 0.000 0.476 84 L N 1.948 123.229 121.223 0.098 0.000 2.370 84 L HA 0.405 3.113 4.340 -2.721 0.000 0.266 84 L C 0.058 176.918 176.870 -0.016 0.000 1.002 84 L CA -1.175 53.642 54.840 -0.038 0.000 0.818 84 L CB 2.020 44.119 42.059 0.067 0.000 1.325 84 L HN 0.510 nan 8.230 nan 0.000 0.418 85 E N 1.251 121.303 120.200 -0.247 0.000 2.568 85 E HA -0.161 2.556 4.350 -2.721 0.000 0.262 85 E C -1.470 175.265 176.600 0.224 0.000 0.961 85 E CA 0.053 56.488 56.400 0.059 0.000 0.945 85 E CB 0.501 30.192 29.700 -0.015 0.000 0.924 85 E HN 0.402 nan 8.360 nan 0.000 0.467 86 Y N 4.941 125.342 120.300 0.169 0.000 2.327 86 Y HA 0.275 3.191 4.550 -2.723 0.000 0.336 86 Y C -0.861 175.093 175.900 0.091 0.000 1.035 86 Y CA -1.477 56.692 58.100 0.115 0.000 1.165 86 Y CB 0.715 39.250 38.460 0.125 0.000 1.181 86 Y HN 0.485 nan 8.280 nan 0.000 0.494 87 C N 5.964 125.015 119.300 -0.415 0.000 2.242 87 C HA 0.194 3.022 4.460 -2.721 0.000 0.317 87 C C 1.467 176.072 174.990 -0.643 0.000 1.087 87 C CA -0.120 58.648 59.018 -0.416 0.000 1.535 87 C CB -1.243 26.410 27.740 -0.144 0.000 1.893 87 C HN 0.964 nan 8.230 nan 0.000 0.426 88 S N 1.250 116.456 115.700 -0.824 0.000 2.547 88 S HA -0.053 2.784 4.470 -2.721 0.000 0.235 88 S C 1.699 176.190 174.600 -0.182 0.000 0.980 88 S CA 1.191 59.074 58.200 -0.529 0.000 0.941 88 S CB -0.162 62.870 63.200 -0.279 0.000 0.763 88 S HN 0.864 nan 8.310 nan 0.000 0.532 89 G N 0.896 109.603 108.800 -0.155 0.000 2.430 89 G HA2 0.432 2.759 3.960 -2.721 0.000 0.216 89 G HA3 0.432 2.759 3.960 -2.721 0.000 0.216 89 G C 0.952 175.829 174.900 -0.039 0.000 1.146 89 G CA 0.217 45.281 45.100 -0.060 0.000 0.793 89 G HN 1.290 nan 8.290 nan 0.000 0.537 90 G N -0.375 108.393 108.800 -0.054 0.000 2.545 90 G HA2 -0.140 2.187 3.960 -2.721 0.000 0.216 90 G HA3 -0.140 2.187 3.960 -2.721 0.000 0.216 90 G C -0.571 174.312 174.900 -0.028 0.000 1.314 90 G CA -0.294 44.794 45.100 -0.020 0.000 0.906 90 G HN 0.468 nan 8.290 nan 0.000 0.563 91 E N -0.099 120.097 120.200 -0.006 0.000 2.266 91 E HA 0.436 3.153 4.350 -2.721 0.000 0.277 91 E C 1.365 177.948 176.600 -0.027 0.000 1.018 91 E CA -0.510 55.885 56.400 -0.009 0.000 0.840 91 E CB 1.944 31.664 29.700 0.034 0.000 1.082 91 E HN 0.570 nan 8.360 nan 0.000 0.395 92 L N 3.632 124.794 121.223 -0.102 0.000 2.129 92 L HA -0.195 2.513 4.340 -2.721 0.000 0.212 92 L C 1.783 178.600 176.870 -0.088 0.000 1.087 92 L CA 1.635 56.346 54.840 -0.214 0.000 0.757 92 L CB -0.451 41.423 42.059 -0.308 0.000 0.896 92 L HN 0.701 nan 8.230 nan 0.000 0.434 93 F N 0.433 120.305 119.950 -0.131 0.000 2.192 93 F HA -0.263 2.632 4.527 -2.721 0.000 0.301 93 F C 1.812 177.572 175.800 -0.066 0.000 1.079 93 F CA 1.971 59.920 58.000 -0.084 0.000 1.303 93 F CB -0.233 38.728 39.000 -0.066 0.000 1.024 93 F HN 0.225 nan 8.300 nan 0.000 0.494 94 D N -0.269 120.190 120.400 0.099 0.000 2.328 94 D HA 0.032 3.039 4.640 -2.721 0.000 0.226 94 D C 1.405 177.678 176.300 -0.046 0.000 1.066 94 D CA 0.269 54.291 54.000 0.036 0.000 0.861 94 D CB -0.022 40.839 40.800 0.101 0.000 0.912 94 D HN 0.305 nan 8.370 nan 0.000 0.521 95 R N 0.090 120.539 120.500 -0.086 0.000 2.432 95 R HA 0.287 2.994 4.340 -2.721 0.000 0.260 95 R C 0.394 176.641 176.300 -0.088 0.000 0.935 95 R CA -0.172 55.892 56.100 -0.059 0.000 1.080 95 R CB 0.879 31.158 30.300 -0.036 0.000 1.155 95 R HN 0.170 nan 8.270 nan 0.000 0.531 96 I N 1.888 122.346 120.570 -0.185 0.000 2.337 96 I HA 0.173 2.710 4.170 -2.721 0.000 0.285 96 I C 0.435 176.416 176.117 -0.227 0.000 1.041 96 I CA -0.513 60.658 61.300 -0.215 0.000 1.199 96 I CB 1.174 38.984 38.000 -0.317 0.000 1.370 96 I HN -0.109 nan 8.210 nan 0.000 0.470 97 E N 8.270 128.383 120.200 -0.144 0.000 2.366 97 E HA 0.155 2.872 4.350 -2.721 0.000 0.266 97 E C -2.251 174.262 176.600 -0.145 0.000 1.015 97 E CA -1.652 54.673 56.400 -0.124 0.000 0.906 97 E CB 0.819 30.471 29.700 -0.080 0.000 0.979 97 E HN 0.236 nan 8.360 nan 0.000 0.443 98 P HA 0.014 nan 4.420 nan 0.000 0.267 98 P C -0.460 176.772 177.300 -0.114 0.000 1.205 98 P CA 0.606 63.623 63.100 -0.139 0.000 0.765 98 P CB 0.519 32.155 31.700 -0.106 0.000 0.828 99 D N 1.566 121.888 120.400 -0.130 0.000 2.911 99 D HA -0.185 2.822 4.640 -2.721 0.000 0.199 99 D C 0.447 176.678 176.300 -0.114 0.000 1.041 99 D CA 1.326 55.253 54.000 -0.121 0.000 1.013 99 D CB -1.359 39.385 40.800 -0.093 0.000 1.093 99 D HN 0.350 nan 8.370 nan 0.000 0.431 100 I N -2.153 118.351 120.570 -0.111 0.000 3.673 100 I HA 0.440 2.977 4.170 -2.721 0.000 0.281 100 I C 1.936 177.992 176.117 -0.101 0.000 1.182 100 I CA 0.447 61.691 61.300 -0.094 0.000 1.391 100 I CB 0.314 38.271 38.000 -0.072 0.000 1.383 100 I HN 0.288 nan 8.210 nan 0.000 0.456 101 G N 2.590 111.323 108.800 -0.111 0.000 2.754 101 G HA2 -0.208 2.119 3.960 -2.721 0.000 0.241 101 G HA3 -0.208 2.119 3.960 -2.721 0.000 0.241 101 G C -0.183 174.678 174.900 -0.066 0.000 1.281 101 G CA 0.136 45.172 45.100 -0.106 0.000 0.971 101 G HN 0.366 nan 8.290 nan 0.000 0.569 102 M N -1.494 118.085 119.600 -0.034 0.000 2.721 102 M HA 0.706 3.554 4.480 -2.721 0.000 0.271 102 M C -3.189 173.119 176.300 0.012 0.000 1.259 102 M CA -1.771 53.531 55.300 0.003 0.000 0.835 102 M CB 1.494 34.125 32.600 0.052 0.000 1.689 102 M HN 0.359 nan 8.290 nan 0.000 0.470 103 P HA 0.085 nan 4.420 nan 0.000 0.265 103 P C -0.072 177.249 177.300 0.035 0.000 1.193 103 P CA 0.230 63.340 63.100 0.016 0.000 0.765 103 P CB 0.565 32.267 31.700 0.005 0.000 0.823 104 E N 4.215 124.445 120.200 0.051 0.000 2.097 104 E HA -0.201 2.517 4.350 -2.721 0.000 0.196 104 E C -0.786 175.873 176.600 0.099 0.000 1.000 104 E CA 1.601 58.071 56.400 0.116 0.000 0.804 104 E CB -1.039 28.754 29.700 0.156 0.000 0.740 104 E HN 0.426 nan 8.360 nan 0.000 0.454 105 P HA -0.148 nan 4.420 nan 0.000 0.215 105 P C 0.558 177.783 177.300 -0.125 0.000 1.153 105 P CA 1.501 64.561 63.100 -0.067 0.000 0.853 105 P CB -0.031 31.630 31.700 -0.066 0.000 0.788 106 D N -0.602 119.734 120.400 -0.107 0.000 2.117 106 D HA -0.125 2.882 4.640 -2.721 0.000 0.197 106 D C 2.033 178.248 176.300 -0.143 0.000 0.987 106 D CA 1.575 55.441 54.000 -0.224 0.000 0.829 106 D CB -0.956 39.785 40.800 -0.098 0.000 0.961 106 D HN 0.056 nan 8.370 nan 0.000 0.460 107 A N 0.883 123.754 122.820 0.084 0.000 1.883 107 A HA -0.277 2.410 4.320 -2.721 0.000 0.217 107 A C 2.156 179.856 177.584 0.195 0.000 1.186 107 A CA 1.971 54.144 52.037 0.227 0.000 0.624 107 A CB -0.766 18.362 19.000 0.213 0.000 0.822 107 A HN 0.258 nan 8.150 nan 0.000 0.444 108 Q N -0.742 119.064 119.800 0.010 0.000 2.046 108 Q HA -0.207 2.500 4.340 -2.721 0.000 0.200 108 Q C 2.401 178.042 176.000 -0.598 0.000 0.975 108 Q CA 1.641 57.202 55.803 -0.405 0.000 0.836 108 Q CB -0.174 28.115 28.738 -0.749 0.000 0.896 108 Q HN 0.696 nan 8.270 nan 0.000 0.428 109 R N -0.651 119.600 120.500 -0.414 0.000 2.081 109 R HA -0.155 2.552 4.340 -2.721 0.000 0.235 109 R C 1.984 178.205 176.300 -0.132 0.000 1.131 109 R CA 1.566 57.481 56.100 -0.308 0.000 0.960 109 R CB -0.241 29.854 30.300 -0.343 0.000 0.856 109 R HN 0.226 nan 8.270 nan 0.000 0.436 110 F N -0.280 119.668 119.950 -0.003 0.000 2.186 110 F HA -0.102 2.792 4.527 -2.721 0.000 0.299 110 F C 2.000 177.866 175.800 0.109 0.000 1.090 110 F CA 0.813 58.845 58.000 0.054 0.000 1.307 110 F CB -0.727 38.312 39.000 0.065 0.000 1.019 110 F HN 0.027 nan 8.300 nan 0.000 0.489 111 F N 0.031 120.071 119.950 0.151 0.000 2.206 111 F HA -0.121 2.774 4.527 -2.720 0.000 0.298 111 F C 2.572 178.490 175.800 0.196 0.000 1.090 111 F CA 1.574 59.671 58.000 0.161 0.000 1.323 111 F CB -0.693 38.432 39.000 0.209 0.000 1.028 111 F HN 0.037 nan 8.300 nan 0.000 0.492 112 H N -0.641 118.499 119.070 0.117 0.000 2.319 112 H HA -0.204 2.719 4.556 -2.722 0.000 0.299 112 H C 2.153 177.507 175.328 0.042 0.000 1.092 112 H CA 1.689 57.737 56.048 0.002 0.000 1.302 112 H CB -0.138 29.537 29.762 -0.146 0.000 1.373 112 H HN 0.382 nan 8.280 nan 0.000 0.497 113 Q N 0.077 119.987 119.800 0.184 0.000 2.123 113 Q HA -0.107 2.600 4.340 -2.721 0.000 0.199 113 Q C 2.315 178.368 176.000 0.088 0.000 0.966 113 Q CA 0.769 56.660 55.803 0.146 0.000 0.845 113 Q CB -0.016 28.820 28.738 0.163 0.000 0.907 113 Q HN 0.299 nan 8.270 nan 0.000 0.439 114 L N 0.278 121.523 121.223 0.036 0.000 2.079 114 L HA -0.174 2.533 4.340 -2.721 0.000 0.210 114 L C 2.007 178.797 176.870 -0.134 0.000 1.081 114 L CA 1.725 56.529 54.840 -0.061 0.000 0.752 114 L CB -0.279 41.718 42.059 -0.104 0.000 0.896 114 L HN 0.219 nan 8.230 nan 0.000 0.433 115 M N -0.844 118.653 119.600 -0.171 0.000 2.156 115 M HA -0.033 2.815 4.480 -2.721 0.000 0.264 115 M C 2.421 178.690 176.300 -0.052 0.000 1.067 115 M CA 1.542 56.750 55.300 -0.153 0.000 1.131 115 M CB -1.524 31.020 32.600 -0.093 0.000 1.368 115 M HN 0.430 nan 8.290 nan 0.000 0.416 116 A N 0.434 123.273 122.820 0.031 0.000 1.908 116 A HA -0.058 2.629 4.320 -2.721 0.000 0.218 116 A C 2.409 179.943 177.584 -0.083 0.000 1.181 116 A CA 2.092 54.163 52.037 0.056 0.000 0.627 116 A CB -1.471 17.635 19.000 0.177 0.000 0.818 116 A HN 0.511 nan 8.150 nan 0.000 0.445 117 G N -0.754 108.009 108.800 -0.061 0.000 2.418 117 G HA2 -0.094 2.234 3.960 -2.721 0.000 0.217 117 G HA3 -0.094 2.234 3.960 -2.721 0.000 0.217 117 G C 1.497 176.356 174.900 -0.068 0.000 1.158 117 G CA 1.297 46.331 45.100 -0.109 0.000 0.771 117 G HN 0.338 nan 8.290 nan 0.000 0.545 118 V N 0.463 120.306 119.914 -0.120 0.000 2.379 118 V HA -0.127 2.360 4.120 -2.721 0.000 0.245 118 V C 3.010 178.918 176.094 -0.310 0.000 1.044 118 V CA 1.210 63.363 62.300 -0.244 0.000 1.036 118 V CB -0.302 31.315 31.823 -0.343 0.000 0.664 118 V HN 0.228 nan 8.190 nan 0.000 0.453 119 V N -0.357 119.447 119.914 -0.183 0.000 2.324 119 V HA -0.353 2.134 4.120 -2.721 0.000 0.250 119 V C 2.239 178.336 176.094 0.004 0.000 1.060 119 V CA 2.781 65.038 62.300 -0.071 0.000 1.042 119 V CB -0.851 30.965 31.823 -0.012 0.000 0.650 119 V HN 0.696 nan 8.190 nan 0.000 0.450 120 Y N 0.456 120.663 120.300 -0.155 0.000 2.114 120 Y HA -0.203 2.713 4.550 -2.724 0.000 0.284 120 Y C 2.224 178.122 175.900 -0.003 0.000 1.143 120 Y CA 1.718 59.735 58.100 -0.138 0.000 1.135 120 Y CB -0.362 37.843 38.460 -0.426 0.000 0.980 120 Y HN 0.145 nan 8.280 nan 0.000 0.499 121 L N -0.569 120.622 121.223 -0.053 0.000 2.012 121 L HA -0.308 2.399 4.340 -2.721 0.000 0.210 121 L C 2.521 179.511 176.870 0.199 0.000 1.073 121 L CA 2.020 56.880 54.840 0.034 0.000 0.748 121 L CB -1.009 41.219 42.059 0.282 0.000 0.891 121 L HN 0.387 nan 8.230 nan 0.000 0.431 122 H N -0.770 118.381 119.070 0.135 0.000 2.421 122 H HA -0.116 2.806 4.556 -2.722 0.000 0.298 122 H C 2.292 177.706 175.328 0.144 0.000 1.087 122 H CA 0.514 56.750 56.048 0.313 0.000 1.330 122 H CB -0.088 29.819 29.762 0.240 0.000 1.388 122 H HN 0.443 nan 8.280 nan 0.000 0.526 123 G N 1.570 110.437 108.800 0.111 0.000 2.432 123 G HA2 -0.201 2.127 3.960 -2.721 0.000 0.219 123 G HA3 -0.201 2.127 3.960 -2.721 0.000 0.219 123 G C 1.520 176.350 174.900 -0.115 0.000 1.135 123 G CA 0.984 46.078 45.100 -0.010 0.000 0.767 123 G HN 0.561 nan 8.290 nan 0.000 0.550 124 I N -2.929 117.516 120.570 -0.209 0.000 3.891 124 I HA 0.537 3.074 4.170 -2.721 0.000 0.331 124 I C 1.248 177.238 176.117 -0.212 0.000 1.406 124 I CA 0.215 61.379 61.300 -0.227 0.000 1.139 124 I CB 0.028 37.846 38.000 -0.305 0.000 1.056 124 I HN 0.155 nan 8.210 nan 0.000 0.399 125 G N 2.299 110.940 108.800 -0.265 0.000 2.160 125 G HA2 -0.240 2.087 3.960 -2.721 0.000 0.251 125 G HA3 -0.240 2.087 3.960 -2.721 0.000 0.251 125 G C -0.054 174.601 174.900 -0.408 0.000 1.008 125 G CA 0.272 44.953 45.100 -0.698 0.000 0.724 125 G HN 0.534 nan 8.290 nan 0.000 0.514 126 I N 0.688 121.327 120.570 0.115 0.000 2.377 126 I HA 0.511 3.048 4.170 -2.721 0.000 0.293 126 I C 0.398 176.859 176.117 0.573 0.000 0.987 126 I CA -0.583 60.907 61.300 0.318 0.000 1.185 126 I CB 2.093 40.196 38.000 0.171 0.000 1.341 126 I HN 0.111 nan 8.210 nan 0.000 0.455 127 T N 3.797 118.636 114.554 0.475 0.000 2.797 127 T HA 0.211 2.928 4.350 -2.721 0.000 0.279 127 T C 0.806 175.682 174.700 0.294 0.000 0.991 127 T CA -0.335 61.946 62.100 0.302 0.000 0.979 127 T CB 0.877 69.766 68.868 0.036 0.000 0.943 127 T HN 0.628 nan 8.240 nan 0.000 0.444 128 H N 4.804 123.988 119.070 0.190 0.000 2.333 128 H HA 0.096 3.019 4.556 -2.723 0.000 0.302 128 H C 1.249 176.591 175.328 0.024 0.000 1.075 128 H CA 1.914 58.002 56.048 0.066 0.000 1.348 128 H CB 0.199 29.919 29.762 -0.070 0.000 1.393 128 H HN 0.828 nan 8.280 nan 0.000 0.509 129 R N -0.625 120.007 120.500 0.220 0.000 3.840 129 R HA -0.171 2.537 4.340 -2.721 0.000 0.464 129 R C -0.539 175.850 176.300 0.147 0.000 0.986 129 R CA 1.202 57.384 56.100 0.138 0.000 1.305 129 R CB -1.673 28.667 30.300 0.067 0.000 1.950 129 R HN 0.354 nan 8.270 nan 0.000 0.526 130 D N 0.481 121.069 120.400 0.313 0.000 2.992 130 D HA 0.298 3.305 4.640 -2.721 0.000 0.372 130 D C -0.380 175.994 176.300 0.124 0.000 1.374 130 D CA -0.239 53.875 54.000 0.190 0.000 0.769 130 D CB 0.310 41.148 40.800 0.064 0.000 1.215 130 D HN 0.150 nan 8.370 nan 0.000 0.473 131 I N 2.336 122.901 120.570 -0.008 0.000 2.517 131 I HA 0.164 2.701 4.170 -2.721 0.000 0.285 131 I C 0.464 176.390 176.117 -0.318 0.000 1.106 131 I CA 0.362 61.518 61.300 -0.241 0.000 1.402 131 I CB 0.240 38.139 38.000 -0.169 0.000 1.399 131 I HN 0.085 nan 8.210 nan 0.000 0.535 132 K N 5.565 125.715 120.400 -0.417 0.000 2.607 132 K HA 0.430 3.117 4.320 -2.721 0.000 0.287 132 K C -2.909 173.504 176.600 -0.311 0.000 0.996 132 K CA -1.473 54.420 56.287 -0.657 0.000 0.876 132 K CB 1.336 33.148 32.500 -1.147 0.000 1.496 132 K HN -0.091 nan 8.250 nan 0.000 0.415 133 P HA -0.099 nan 4.420 nan 0.000 0.225 133 P C 0.219 177.515 177.300 -0.007 0.000 1.148 133 P CA 1.110 64.206 63.100 -0.007 0.000 0.779 133 P CB 0.176 31.977 31.700 0.169 0.000 0.780 134 E N -0.932 119.211 120.200 -0.094 0.000 2.208 134 E HA -0.078 2.639 4.350 -2.721 0.000 0.193 134 E C 1.133 177.659 176.600 -0.122 0.000 0.988 134 E CA 0.779 57.090 56.400 -0.150 0.000 0.828 134 E CB -0.520 29.034 29.700 -0.243 0.000 0.763 134 E HN 0.208 nan 8.360 nan 0.000 0.478 135 N N -0.101 118.513 118.700 -0.143 0.000 2.235 135 N HA 0.126 3.233 4.740 -2.721 0.000 0.209 135 N C -0.764 174.657 175.510 -0.149 0.000 1.122 135 N CA 0.163 53.135 53.050 -0.129 0.000 0.845 135 N CB 0.624 39.035 38.487 -0.126 0.000 1.004 135 N HN 0.101 nan 8.380 nan 0.000 0.499 136 L N 1.520 122.664 121.223 -0.133 0.000 2.318 136 L HA 0.460 3.167 4.340 -2.721 0.000 0.277 136 L C -0.247 176.559 176.870 -0.106 0.000 1.008 136 L CA -0.357 54.407 54.840 -0.127 0.000 0.846 136 L CB 1.310 43.282 42.059 -0.146 0.000 1.220 136 L HN -0.231 nan 8.230 nan 0.000 0.423 137 L N 3.833 125.012 121.223 -0.073 0.000 2.387 137 L HA 0.623 3.331 4.340 -2.721 0.000 0.266 137 L C -0.404 176.431 176.870 -0.058 0.000 1.059 137 L CA -0.795 54.009 54.840 -0.060 0.000 0.801 137 L CB 1.731 43.771 42.059 -0.033 0.000 1.223 137 L HN 0.432 nan 8.230 nan 0.000 0.456 138 L N 0.667 121.855 121.223 -0.057 0.000 2.365 138 L HA 0.381 3.088 4.340 -2.721 0.000 0.273 138 L C -0.608 176.236 176.870 -0.044 0.000 1.000 138 L CA -0.918 53.907 54.840 -0.024 0.000 0.819 138 L CB 1.891 43.944 42.059 -0.010 0.000 1.284 138 L HN 0.631 nan 8.230 nan 0.000 0.418 139 D N 1.118 121.507 120.400 -0.019 0.000 2.453 139 D HA 0.027 3.034 4.640 -2.721 0.000 0.282 139 D C 0.971 177.250 176.300 -0.035 0.000 1.222 139 D CA -0.350 53.619 54.000 -0.053 0.000 1.079 139 D CB 0.355 41.144 40.800 -0.020 0.000 1.128 139 D HN 0.577 nan 8.370 nan 0.000 0.568 140 E N 0.065 120.247 120.200 -0.030 0.000 2.150 140 E HA -0.210 2.508 4.350 -2.721 0.000 0.193 140 E C 1.264 177.871 176.600 0.013 0.000 0.985 140 E CA 0.870 57.264 56.400 -0.009 0.000 0.814 140 E CB -0.407 29.295 29.700 0.003 0.000 0.752 140 E HN 0.468 nan 8.360 nan 0.000 0.466 141 R N 1.020 121.530 120.500 0.018 0.000 2.449 141 R HA 0.050 2.757 4.340 -2.721 0.000 0.262 141 R C -0.410 175.915 176.300 0.042 0.000 1.006 141 R CA 0.248 56.362 56.100 0.023 0.000 1.104 141 R CB 0.014 30.323 30.300 0.015 0.000 1.206 141 R HN -0.010 nan 8.270 nan 0.000 0.538 142 D N 0.588 121.029 120.400 0.068 0.000 2.983 142 D HA -0.169 2.838 4.640 -2.721 0.000 0.225 142 D C -0.745 175.677 176.300 0.203 0.000 1.174 142 D CA 0.988 55.078 54.000 0.150 0.000 0.831 142 D CB -0.969 39.925 40.800 0.158 0.000 1.104 142 D HN 0.279 nan 8.370 nan 0.000 0.421 143 N N 0.596 119.367 118.700 0.118 0.000 2.520 143 N HA 0.230 3.337 4.740 -2.721 0.000 0.273 143 N C 0.481 176.070 175.510 0.133 0.000 1.155 143 N CA -0.235 52.887 53.050 0.120 0.000 0.967 143 N CB 1.060 39.583 38.487 0.061 0.000 1.092 143 N HN 0.364 nan 8.380 nan 0.000 0.457 144 L N 2.106 123.432 121.223 0.171 0.000 2.371 144 L HA 0.298 3.005 4.340 -2.721 0.000 0.272 144 L C -0.423 176.490 176.870 0.072 0.000 1.124 144 L CA -0.227 54.679 54.840 0.111 0.000 0.816 144 L CB 0.415 42.566 42.059 0.153 0.000 1.129 144 L HN 0.232 nan 8.230 nan 0.000 0.448 145 K N 7.006 127.426 120.400 0.034 0.000 2.507 145 K HA 0.419 3.107 4.320 -2.721 0.000 0.252 145 K C -0.929 175.687 176.600 0.027 0.000 0.943 145 K CA -0.464 55.853 56.287 0.052 0.000 0.808 145 K CB 2.104 34.633 32.500 0.048 0.000 1.142 145 K HN 0.627 nan 8.250 nan 0.000 0.426 146 I N 1.950 122.551 120.570 0.052 0.000 2.533 146 I HA -0.005 2.533 4.170 -2.721 0.000 0.284 146 I C 0.759 176.898 176.117 0.037 0.000 1.109 146 I CA 0.327 61.613 61.300 -0.023 0.000 1.412 146 I CB 0.714 38.704 38.000 -0.017 0.000 1.396 146 I HN 0.460 nan 8.210 nan 0.000 0.543 147 S N 5.272 120.932 115.700 -0.067 0.000 2.542 147 S HA 0.477 3.315 4.470 -2.721 0.000 0.293 147 S C -0.775 173.799 174.600 -0.043 0.000 1.089 147 S CA -0.426 57.779 58.200 0.009 0.000 0.961 147 S CB 1.350 64.565 63.200 0.025 0.000 1.062 147 S HN 0.741 nan 8.310 nan 0.000 0.483 148 D N 1.794 122.178 120.400 -0.025 0.000 3.948 148 D HA -0.135 2.872 4.640 -2.721 0.000 0.244 148 D C -0.743 175.335 176.300 -0.371 0.000 1.039 148 D CA 0.330 54.281 54.000 -0.081 0.000 1.099 148 D CB -1.539 39.227 40.800 -0.056 0.000 0.877 148 D HN 0.472 nan 8.370 nan 0.000 0.401 149 F N 0.401 120.281 119.950 -0.115 0.000 2.645 149 F HA 0.351 3.244 4.527 -2.724 0.000 0.300 149 F C 2.332 178.020 175.800 -0.186 0.000 1.115 149 F CA 0.257 58.136 58.000 -0.201 0.000 1.355 149 F CB 0.539 39.481 39.000 -0.097 0.000 1.026 149 F HN 0.389 nan 8.300 nan 0.000 0.536 150 G N 0.149 108.913 108.800 -0.060 0.000 2.479 150 G HA2 -0.179 2.148 3.960 -2.721 0.000 0.220 150 G HA3 -0.179 2.148 3.960 -2.721 0.000 0.220 150 G C 1.443 176.296 174.900 -0.077 0.000 1.115 150 G CA 0.714 45.780 45.100 -0.057 0.000 0.757 150 G HN 0.424 nan 8.290 nan 0.000 0.560 151 L N 0.108 121.246 121.223 -0.141 0.000 2.693 151 L HA 0.405 3.112 4.340 -2.721 0.000 0.235 151 L C 1.569 178.388 176.870 -0.085 0.000 1.127 151 L CA -0.436 54.339 54.840 -0.109 0.000 0.914 151 L CB 0.263 42.251 42.059 -0.119 0.000 1.193 151 L HN 0.184 nan 8.230 nan 0.000 0.502 152 A N 0.007 122.779 122.820 -0.080 0.000 2.425 152 A HA 0.474 3.161 4.320 -2.721 0.000 0.242 152 A C 0.160 177.781 177.584 0.062 0.000 1.077 152 A CA 0.462 52.521 52.037 0.037 0.000 0.781 152 A CB 0.616 19.755 19.000 0.233 0.000 1.020 152 A HN 0.101 nan 8.150 nan 0.000 0.494 153 T N 0.024 114.638 114.554 0.101 0.000 2.843 153 T HA 0.463 3.180 4.350 -2.721 0.000 0.302 153 T C -1.080 173.697 174.700 0.129 0.000 1.232 153 T CA -0.400 61.746 62.100 0.077 0.000 1.009 153 T CB 1.130 70.026 68.868 0.047 0.000 1.254 153 T HN 0.636 nan 8.240 nan 0.000 0.504 154 V N 4.570 124.525 119.914 0.069 0.000 2.488 154 V HA 0.351 2.838 4.120 -2.721 0.000 0.277 154 V C 0.591 176.743 176.094 0.096 0.000 1.046 154 V CA 0.111 62.443 62.300 0.053 0.000 0.986 154 V CB 0.537 32.351 31.823 -0.015 0.000 0.989 154 V HN 0.859 nan 8.190 nan 0.000 0.475 155 F N 3.070 123.021 119.950 0.001 0.000 2.767 155 F HA 0.543 3.436 4.527 -2.723 0.000 0.323 155 F C 0.577 176.379 175.800 0.003 0.000 1.091 155 F CA -0.482 57.507 58.000 -0.018 0.000 1.192 155 F CB 0.306 39.284 39.000 -0.037 0.000 1.056 155 F HN 0.313 nan 8.300 nan 0.000 0.571 156 R N 0.699 120.815 120.500 -0.640 0.000 2.574 156 R HA 0.434 3.141 4.340 -2.721 0.000 0.288 156 R C -2.467 173.738 176.300 -0.158 0.000 1.004 156 R CA -0.661 55.199 56.100 -0.401 0.000 0.895 156 R CB 1.950 31.896 30.300 -0.591 0.000 1.191 156 R HN 0.249 nan 8.270 nan 0.000 0.444 157 Y N 3.733 123.923 120.300 -0.184 0.000 2.470 157 Y HA 0.216 3.132 4.550 -2.723 0.000 0.341 157 Y C -0.615 175.229 175.900 -0.094 0.000 1.021 157 Y CA -0.750 57.270 58.100 -0.133 0.000 1.025 157 Y CB 1.628 40.025 38.460 -0.104 0.000 1.266 157 Y HN 0.803 nan 8.280 nan 0.000 0.448 158 N N 4.100 122.536 118.700 -0.439 0.000 2.714 158 N HA -0.301 2.806 4.740 -2.721 0.000 0.252 158 N C -0.046 175.390 175.510 -0.123 0.000 1.014 158 N CA 1.563 54.464 53.050 -0.249 0.000 0.735 158 N CB -1.158 37.259 38.487 -0.116 0.000 0.924 158 N HN 0.829 nan 8.380 nan 0.000 0.540 159 N N -1.344 117.275 118.700 -0.135 0.000 2.708 159 N HA -0.275 2.833 4.740 -2.721 0.000 0.251 159 N C -0.522 174.961 175.510 -0.045 0.000 1.123 159 N CA 1.519 54.519 53.050 -0.083 0.000 0.739 159 N CB -0.269 38.180 38.487 -0.063 0.000 1.113 159 N HN 0.595 nan 8.380 nan 0.000 0.561 160 R N 1.048 121.526 120.500 -0.036 0.000 2.439 160 R HA 0.408 3.116 4.340 -2.721 0.000 0.310 160 R C -0.894 175.409 176.300 0.005 0.000 0.955 160 R CA -0.687 55.412 56.100 -0.001 0.000 0.853 160 R CB 0.924 31.233 30.300 0.016 0.000 1.171 160 R HN 0.334 nan 8.270 nan 0.000 0.449 161 E N 3.301 123.520 120.200 0.032 0.000 2.313 161 E HA 0.244 2.962 4.350 -2.721 0.000 0.276 161 E C -0.793 175.834 176.600 0.046 0.000 1.031 161 E CA -0.510 55.931 56.400 0.069 0.000 0.857 161 E CB 0.696 30.489 29.700 0.155 0.000 1.040 161 E HN 0.466 nan 8.360 nan 0.000 0.408 162 R N 4.087 124.616 120.500 0.049 0.000 2.393 162 R HA 0.352 3.059 4.340 -2.721 0.000 0.315 162 R C -0.505 175.770 176.300 -0.041 0.000 0.952 162 R CA -0.632 55.464 56.100 -0.007 0.000 0.842 162 R CB 1.076 31.369 30.300 -0.012 0.000 1.163 162 R HN 0.483 nan 8.270 nan 0.000 0.450 163 L N 3.862 124.997 121.223 -0.147 0.000 2.483 163 L HA 0.162 2.869 4.340 -2.721 0.000 0.275 163 L C 0.215 176.900 176.870 -0.308 0.000 1.220 163 L CA -0.085 54.586 54.840 -0.281 0.000 0.833 163 L CB 0.171 42.018 42.059 -0.354 0.000 1.102 163 L HN 0.390 nan 8.230 nan 0.000 0.490 164 L N 2.001 122.928 121.223 -0.493 0.000 2.399 164 L HA 0.267 2.974 4.340 -2.721 0.000 0.265 164 L C 0.432 176.789 176.870 -0.856 0.000 1.089 164 L CA -0.180 54.315 54.840 -0.574 0.000 0.802 164 L CB 1.057 42.810 42.059 -0.510 0.000 1.180 164 L HN 0.767 nan 8.230 nan 0.000 0.454 165 N N -1.302 117.097 118.700 -0.501 0.000 2.028 165 N HA 0.048 3.155 4.740 -2.721 0.000 0.230 165 N C -0.354 175.098 175.510 -0.095 0.000 1.354 165 N CA -0.402 52.449 53.050 -0.331 0.000 0.855 165 N CB 0.311 38.680 38.487 -0.197 0.000 1.111 165 N HN 0.305 nan 8.380 nan 0.000 0.480 166 K N 0.871 121.235 120.400 -0.060 0.000 2.339 166 K HA 0.258 2.946 4.320 -2.721 0.000 0.286 166 K C -0.290 176.387 176.600 0.130 0.000 1.050 166 K CA -0.060 56.243 56.287 0.026 0.000 0.956 166 K CB 0.997 33.498 32.500 0.002 0.000 0.990 166 K HN 0.150 nan 8.250 nan 0.000 0.475 167 M N 2.628 122.298 119.600 0.117 0.000 2.219 167 M HA 0.110 2.957 4.480 -2.721 0.000 0.353 167 M C -0.476 175.863 176.300 0.066 0.000 1.304 167 M CA -0.002 55.364 55.300 0.110 0.000 1.115 167 M CB 0.622 33.253 32.600 0.052 0.000 1.664 167 M HN 0.663 nan 8.290 nan 0.000 0.459 168 C N 2.870 122.207 119.300 0.063 0.000 3.082 168 C HA 0.891 3.718 4.460 -2.721 0.000 0.324 168 C C 0.234 175.244 174.990 0.034 0.000 1.210 168 C CA 0.824 59.868 59.018 0.043 0.000 1.366 168 C CB 1.143 28.917 27.740 0.056 0.000 1.756 168 C HN 1.104 nan 8.230 nan 0.000 0.485 169 G N 3.093 111.909 108.800 0.027 0.000 2.301 169 G HA2 0.195 2.522 3.960 -2.721 0.000 0.194 169 G HA3 0.195 2.522 3.960 -2.721 0.000 0.194 169 G C -0.684 174.246 174.900 0.050 0.000 1.266 169 G CA 0.177 45.302 45.100 0.041 0.000 1.210 169 G HN 1.116 nan 8.290 nan 0.000 0.524 170 T N 1.453 116.066 114.554 0.098 0.000 3.050 170 T HA 0.515 3.232 4.350 -2.721 0.000 0.310 170 T C 1.591 176.402 174.700 0.185 0.000 0.978 170 T CA -0.195 61.991 62.100 0.143 0.000 1.013 170 T CB 1.532 70.514 68.868 0.189 0.000 1.000 170 T HN 0.636 nan 8.240 nan 0.000 0.447 171 L N 3.099 124.387 121.223 0.108 0.000 2.054 171 L HA -0.158 2.549 4.340 -2.721 0.000 0.220 171 L C -0.630 176.305 176.870 0.108 0.000 1.081 171 L CA 2.009 56.893 54.840 0.073 0.000 0.780 171 L CB -1.107 40.976 42.059 0.041 0.000 0.893 171 L HN 0.460 nan 8.230 nan 0.000 0.438 172 P HA -0.150 nan 4.420 nan 0.000 0.223 172 P C 0.758 178.003 177.300 -0.093 0.000 1.151 172 P CA 1.394 64.482 63.100 -0.020 0.000 0.787 172 P CB -0.013 31.537 31.700 -0.251 0.000 0.788 173 Y N -2.101 118.307 120.300 0.180 0.000 2.462 173 Y HA 0.162 3.080 4.550 -2.719 0.000 0.261 173 Y C 1.248 177.328 175.900 0.301 0.000 1.146 173 Y CA -0.315 57.925 58.100 0.234 0.000 1.283 173 Y CB -0.102 38.441 38.460 0.139 0.000 1.090 173 Y HN -0.240 nan 8.280 nan 0.000 0.526 174 V N 1.244 121.313 119.914 0.260 0.000 2.649 174 V HA 0.623 3.111 4.120 -2.721 0.000 0.292 174 V C 0.372 176.238 176.094 -0.379 0.000 1.055 174 V CA -0.916 61.390 62.300 0.010 0.000 1.023 174 V CB 0.647 32.434 31.823 -0.060 0.000 0.992 174 V HN 0.214 nan 8.190 nan 0.000 0.480 175 A N 8.123 130.531 122.820 -0.686 0.000 2.366 175 A HA 0.555 3.243 4.320 -2.721 0.000 0.249 175 A C -1.329 175.634 177.584 -1.036 0.000 1.084 175 A CA -0.869 50.316 52.037 -1.421 0.000 0.794 175 A CB 0.119 18.625 19.000 -0.825 0.000 1.034 175 A HN 0.784 nan 8.150 nan 0.000 0.491 176 P HA -0.182 nan 4.420 nan 0.000 0.217 176 P C 1.098 178.113 177.300 -0.476 0.000 1.151 176 P CA 1.516 64.187 63.100 -0.715 0.000 0.828 176 P CB 0.015 31.362 31.700 -0.588 0.000 0.788 177 E N 0.878 120.809 120.200 -0.449 0.000 2.153 177 E HA -0.174 2.544 4.350 -2.721 0.000 0.194 177 E C 2.155 178.445 176.600 -0.517 0.000 0.988 177 E CA 0.782 56.976 56.400 -0.343 0.000 0.811 177 E CB -1.391 28.170 29.700 -0.232 0.000 0.746 177 E HN 0.262 nan 8.360 nan 0.000 0.466 178 L N 0.402 121.152 121.223 -0.788 0.000 2.265 178 L HA -0.078 2.629 4.340 -2.721 0.000 0.215 178 L C 2.217 178.827 176.870 -0.434 0.000 1.117 178 L CA 0.838 55.079 54.840 -0.998 0.000 0.782 178 L CB 0.017 41.578 42.059 -0.830 0.000 0.914 178 L HN 0.107 nan 8.230 nan 0.000 0.441 179 L N -0.799 120.224 121.223 -0.333 0.000 2.554 179 L HA 0.030 2.737 4.340 -2.721 0.000 0.225 179 L C 1.684 178.476 176.870 -0.130 0.000 1.104 179 L CA 0.321 55.041 54.840 -0.200 0.000 0.866 179 L CB 0.005 41.936 42.059 -0.214 0.000 1.047 179 L HN 0.270 nan 8.230 nan 0.000 0.468 180 K N -0.924 119.399 120.400 -0.128 0.000 2.517 180 K HA 0.302 2.989 4.320 -2.721 0.000 0.210 180 K C 0.264 176.851 176.600 -0.022 0.000 1.166 180 K CA -0.312 55.935 56.287 -0.067 0.000 1.030 180 K CB 0.957 33.415 32.500 -0.069 0.000 0.974 180 K HN 0.026 nan 8.250 nan 0.000 0.585 181 R N 1.239 121.742 120.500 0.005 0.000 2.670 181 R HA 0.341 3.048 4.340 -2.721 0.000 0.289 181 R C 0.373 176.765 176.300 0.153 0.000 0.965 181 R CA -0.628 55.521 56.100 0.081 0.000 0.899 181 R CB 2.101 32.474 30.300 0.122 0.000 1.173 181 R HN -0.002 nan 8.270 nan 0.000 0.456 182 R N 1.060 121.616 120.500 0.094 0.000 2.096 182 R HA -0.085 2.622 4.340 -2.721 0.000 0.235 182 R C -0.201 176.128 176.300 0.048 0.000 1.127 182 R CA 1.626 57.765 56.100 0.065 0.000 0.968 182 R CB 0.407 30.717 30.300 0.017 0.000 0.861 182 R HN 0.575 nan 8.270 nan 0.000 0.440 183 E N -1.674 118.550 120.200 0.039 0.000 2.383 183 E HA 0.357 3.074 4.350 -2.721 0.000 0.275 183 E C -1.570 175.013 176.600 -0.028 0.000 0.918 183 E CA -0.757 55.543 56.400 -0.166 0.000 0.764 183 E CB 2.038 31.616 29.700 -0.203 0.000 1.252 183 E HN 0.065 nan 8.360 nan 0.000 0.449 184 F N -2.181 117.705 119.950 -0.106 0.000 2.741 184 F HA 0.450 3.344 4.527 -2.722 0.000 0.313 184 F C -0.623 175.086 175.800 -0.151 0.000 1.153 184 F CA -1.201 56.742 58.000 -0.095 0.000 0.931 184 F CB 0.769 39.743 39.000 -0.044 0.000 1.335 184 F HN 0.297 nan 8.300 nan 0.000 0.460 185 H N 0.667 119.847 119.070 0.184 0.000 2.629 185 H HA 0.483 3.406 4.556 -2.722 0.000 0.357 185 H C 0.571 175.942 175.328 0.072 0.000 1.121 185 H CA 0.458 56.547 56.048 0.069 0.000 1.406 185 H CB 2.005 31.794 29.762 0.045 0.000 1.456 185 H HN 0.922 nan 8.280 nan 0.000 0.579 186 A N 3.091 125.900 122.820 -0.018 0.000 1.930 186 A HA -0.094 2.593 4.320 -2.721 0.000 0.215 186 A C 2.097 179.494 177.584 -0.313 0.000 1.176 186 A CA 0.986 52.896 52.037 -0.211 0.000 0.632 186 A CB -0.141 18.535 19.000 -0.540 0.000 0.819 186 A HN 0.790 nan 8.150 nan 0.000 0.445 187 E N -0.273 119.672 120.200 -0.426 0.000 2.028 187 E HA -0.123 2.594 4.350 -2.721 0.000 0.191 187 E C -0.674 175.942 176.600 0.027 0.000 0.988 187 E CA 1.359 57.547 56.400 -0.352 0.000 0.799 187 E CB -0.864 28.656 29.700 -0.300 0.000 0.755 187 E HN 0.427 nan 8.360 nan 0.000 0.447 188 P HA -0.138 nan 4.420 nan 0.000 0.219 188 P C 1.297 178.706 177.300 0.181 0.000 1.146 188 P CA 0.915 64.100 63.100 0.142 0.000 0.808 188 P CB 0.096 31.874 31.700 0.129 0.000 0.779 189 V N 0.175 120.163 119.914 0.123 0.000 2.427 189 V HA -0.210 2.277 4.120 -2.721 0.000 0.248 189 V C 1.930 178.138 176.094 0.190 0.000 1.051 189 V CA 2.034 64.398 62.300 0.107 0.000 1.048 189 V CB -1.078 30.778 31.823 0.055 0.000 0.666 189 V HN 0.107 nan 8.190 nan 0.000 0.456 190 D N -0.235 120.275 120.400 0.184 0.000 2.183 190 D HA -0.084 2.923 4.640 -2.721 0.000 0.203 190 D C 2.162 178.595 176.300 0.221 0.000 0.969 190 D CA 0.904 55.035 54.000 0.217 0.000 0.842 190 D CB -0.040 40.943 40.800 0.305 0.000 0.957 190 D HN 0.290 nan 8.370 nan 0.000 0.484 191 V N 0.857 120.915 119.914 0.241 0.000 2.307 191 V HA -0.186 2.301 4.120 -2.721 0.000 0.245 191 V C 2.199 178.458 176.094 0.275 0.000 1.045 191 V CA 1.241 63.675 62.300 0.225 0.000 1.024 191 V CB -0.416 31.535 31.823 0.213 0.000 0.651 191 V HN 0.391 nan 8.190 nan 0.000 0.449 192 W N 1.685 123.066 121.300 0.134 0.000 2.317 192 W HA -0.290 2.736 4.660 -2.722 0.000 0.318 192 W C 2.822 179.437 176.519 0.160 0.000 1.227 192 W CA 2.953 60.385 57.345 0.145 0.000 1.269 192 W CB -0.742 28.789 29.460 0.118 0.000 1.155 192 W HN 0.508 nan 8.180 nan 0.000 0.484 193 S N 0.195 116.183 115.700 0.481 0.000 2.382 193 S HA -0.232 2.605 4.470 -2.721 0.000 0.228 193 S C 2.022 176.777 174.600 0.258 0.000 1.027 193 S CA 1.640 60.081 58.200 0.400 0.000 0.991 193 S CB -1.341 62.055 63.200 0.327 0.000 0.823 193 S HN 0.284 nan 8.310 nan 0.000 0.469 194 C N 1.958 121.382 119.300 0.206 0.000 2.411 194 C HA 0.088 2.916 4.460 -2.721 0.000 0.279 194 C C 3.034 178.198 174.990 0.291 0.000 1.288 194 C CA 0.427 59.577 59.018 0.220 0.000 1.764 194 C CB -1.997 25.840 27.740 0.161 0.000 1.974 194 C HN 0.793 nan 8.230 nan 0.000 0.498 195 G N 0.772 109.667 108.800 0.159 0.000 2.402 195 G HA2 -0.121 2.206 3.960 -2.721 0.000 0.216 195 G HA3 -0.121 2.206 3.960 -2.721 0.000 0.216 195 G C 1.381 176.213 174.900 -0.113 0.000 1.162 195 G CA 0.640 45.736 45.100 -0.007 0.000 0.777 195 G HN 0.395 nan 8.290 nan 0.000 0.539 196 I N 1.011 121.510 120.570 -0.117 0.000 2.264 196 I HA -0.114 2.423 4.170 -2.721 0.000 0.248 196 I C 2.897 178.998 176.117 -0.027 0.000 1.111 196 I CA 0.704 61.911 61.300 -0.155 0.000 1.382 196 I CB -1.082 36.876 38.000 -0.070 0.000 1.060 196 I HN 0.030 nan 8.210 nan 0.000 0.418 197 V N 0.721 120.722 119.914 0.145 0.000 2.307 197 V HA -0.244 2.243 4.120 -2.721 0.000 0.245 197 V C 2.530 178.664 176.094 0.067 0.000 1.045 197 V CA 1.308 63.705 62.300 0.161 0.000 1.024 197 V CB -0.581 31.345 31.823 0.171 0.000 0.651 197 V HN 0.298 nan 8.190 nan 0.000 0.449 198 L N 0.121 121.381 121.223 0.061 0.000 2.042 198 L HA -0.167 2.540 4.340 -2.721 0.000 0.210 198 L C 2.450 179.213 176.870 -0.177 0.000 1.076 198 L CA 2.498 57.297 54.840 -0.069 0.000 0.749 198 L CB -1.081 40.818 42.059 -0.266 0.000 0.893 198 L HN 0.371 nan 8.230 nan 0.000 0.432 199 T N -0.199 114.225 114.554 -0.215 0.000 2.746 199 T HA -0.168 2.549 4.350 -2.721 0.000 0.267 199 T C 1.901 176.425 174.700 -0.294 0.000 1.039 199 T CA 1.367 63.281 62.100 -0.310 0.000 1.142 199 T CB -0.546 68.057 68.868 -0.441 0.000 0.866 199 T HN 0.528 nan 8.240 nan 0.000 0.444 200 A N 1.331 124.022 122.820 -0.215 0.000 1.930 200 A HA 0.018 2.706 4.320 -2.721 0.000 0.217 200 A C 2.324 179.818 177.584 -0.151 0.000 1.175 200 A CA 1.275 53.203 52.037 -0.181 0.000 0.627 200 A CB -0.624 18.329 19.000 -0.078 0.000 0.815 200 A HN 0.446 nan 8.150 nan 0.000 0.443 201 M N -0.950 118.590 119.600 -0.099 0.000 2.296 201 M HA 0.013 2.860 4.480 -2.721 0.000 0.265 201 M C 1.160 177.413 176.300 -0.078 0.000 1.064 201 M CA 1.138 56.405 55.300 -0.054 0.000 1.109 201 M CB -0.207 32.415 32.600 0.036 0.000 1.396 201 M HN 0.325 nan 8.290 nan 0.000 0.430 202 L N -1.451 119.690 121.223 -0.138 0.000 2.693 202 L HA 0.265 2.972 4.340 -2.721 0.000 0.235 202 L C 1.463 178.230 176.870 -0.172 0.000 1.127 202 L CA -0.207 54.544 54.840 -0.148 0.000 0.914 202 L CB 0.063 41.999 42.059 -0.205 0.000 1.193 202 L HN 0.159 nan 8.230 nan 0.000 0.502 203 A N -1.260 121.439 122.820 -0.202 0.000 2.644 203 A HA 0.468 3.155 4.320 -2.721 0.000 0.193 203 A C 1.504 178.959 177.584 -0.216 0.000 1.464 203 A CA 0.525 52.424 52.037 -0.230 0.000 1.095 203 A CB 0.301 19.101 19.000 -0.334 0.000 1.405 203 A HN 0.275 nan 8.150 nan 0.000 0.558 204 G N 0.648 109.326 108.800 -0.204 0.000 2.187 204 G HA2 -0.251 2.076 3.960 -2.721 0.000 0.261 204 G HA3 -0.251 2.076 3.960 -2.721 0.000 0.261 204 G C -0.085 174.686 174.900 -0.216 0.000 1.000 204 G CA 1.241 46.221 45.100 -0.199 0.000 0.718 204 G HN 1.448 nan 8.290 nan 0.000 0.519 205 E N -1.109 118.934 120.200 -0.261 0.000 2.390 205 E HA 0.679 3.396 4.350 -2.721 0.000 0.277 205 E C -0.573 175.805 176.600 -0.370 0.000 0.939 205 E CA -1.416 54.818 56.400 -0.276 0.000 0.769 205 E CB 1.072 30.611 29.700 -0.269 0.000 1.251 205 E HN 0.169 nan 8.360 nan 0.000 0.450 206 L N 2.643 123.655 121.223 -0.353 0.000 2.312 206 L HA 0.319 3.027 4.340 -2.721 0.000 0.281 206 L C -1.349 175.174 176.870 -0.578 0.000 1.070 206 L CA -1.843 52.707 54.840 -0.483 0.000 0.805 206 L CB 1.087 42.900 42.059 -0.410 0.000 1.174 206 L HN 0.611 nan 8.230 nan 0.000 0.434 207 P HA -0.084 nan 4.420 nan 0.000 0.221 207 P C -0.790 176.259 177.300 -0.418 0.000 1.150 207 P CA 1.123 63.659 63.100 -0.940 0.000 0.800 207 P CB 0.142 30.869 31.700 -1.622 0.000 0.787 208 W N -2.480 118.765 121.300 -0.092 0.000 3.059 208 W HA 0.397 3.424 4.660 -2.722 0.000 0.329 208 W C -0.001 176.483 176.519 -0.059 0.000 1.246 208 W CA -0.840 56.492 57.345 -0.022 0.000 1.190 208 W CB -0.465 29.043 29.460 0.080 0.000 1.423 208 W HN -0.439 nan 8.180 nan 0.000 0.571 209 D N 0.480 121.043 120.400 0.272 0.000 2.234 209 D HA -0.059 2.949 4.640 -2.721 0.000 0.205 209 D C 0.305 176.698 176.300 0.154 0.000 0.962 209 D CA 1.418 55.503 54.000 0.143 0.000 0.855 209 D CB 0.458 41.312 40.800 0.090 0.000 0.951 209 D HN 0.518 nan 8.370 nan 0.000 0.500 210 Q N -1.175 118.739 119.800 0.190 0.000 2.686 210 Q HA 0.178 2.885 4.340 -2.721 0.000 0.266 210 Q C -3.140 172.674 176.000 -0.311 0.000 0.965 210 Q CA -1.199 54.614 55.803 0.016 0.000 0.894 210 Q CB 1.749 30.461 28.738 -0.043 0.000 1.583 210 Q HN -0.235 nan 8.270 nan 0.000 0.405 211 P HA 0.023 nan 4.420 nan 0.000 0.226 211 P C -0.379 176.340 177.300 -0.969 0.000 1.758 211 P CA 0.275 62.547 63.100 -1.381 0.000 0.896 211 P CB -0.094 30.860 31.700 -1.244 0.000 1.784 212 S N -1.215 114.214 115.700 -0.452 0.000 2.651 212 S HA 0.288 3.125 4.470 -2.721 0.000 0.291 212 S C 0.754 175.369 174.600 0.026 0.000 1.141 212 S CA -0.420 57.673 58.200 -0.178 0.000 1.027 212 S CB 1.460 64.590 63.200 -0.116 0.000 1.043 212 S HN -0.167 nan 8.310 nan 0.000 0.530 213 D N 1.353 121.789 120.400 0.060 0.000 2.178 213 D HA -0.098 2.909 4.640 -2.721 0.000 0.201 213 D C 2.088 178.422 176.300 0.057 0.000 0.980 213 D CA 1.734 55.785 54.000 0.085 0.000 0.842 213 D CB -0.152 40.674 40.800 0.043 0.000 0.948 213 D HN 0.697 nan 8.370 nan 0.000 0.472 214 S N -0.698 115.021 115.700 0.031 0.000 2.465 214 S HA -0.155 2.683 4.470 -2.721 0.000 0.241 214 S C 1.170 175.798 174.600 0.047 0.000 1.000 214 S CA 0.055 58.273 58.200 0.029 0.000 0.964 214 S CB -0.636 62.572 63.200 0.014 0.000 0.763 214 S HN 0.327 nan 8.310 nan 0.000 0.512 215 C N 2.742 122.080 119.300 0.063 0.000 2.373 215 C HA 0.429 3.256 4.460 -2.721 0.000 0.354 215 C C 1.854 176.923 174.990 0.132 0.000 1.249 215 C CA -0.586 58.489 59.018 0.095 0.000 1.784 215 C CB 0.119 27.913 27.740 0.090 0.000 2.408 215 C HN 0.644 nan 8.230 nan 0.000 0.542 216 Q N 3.099 122.971 119.800 0.119 0.000 2.061 216 Q HA -0.169 2.538 4.340 -2.721 0.000 0.204 216 Q C 1.744 177.848 176.000 0.175 0.000 0.984 216 Q CA 2.320 58.194 55.803 0.119 0.000 0.846 216 Q CB -0.007 28.790 28.738 0.098 0.000 0.902 216 Q HN 0.878 nan 8.270 nan 0.000 0.421 217 E N -1.263 119.081 120.200 0.241 0.000 2.153 217 E HA -0.163 2.554 4.350 -2.721 0.000 0.194 217 E C 1.482 178.413 176.600 0.551 0.000 0.988 217 E CA 1.161 57.779 56.400 0.364 0.000 0.811 217 E CB -0.382 29.544 29.700 0.376 0.000 0.746 217 E HN 0.488 nan 8.360 nan 0.000 0.466 218 Y N 0.452 120.902 120.300 0.250 0.000 2.337 218 Y HA -0.026 2.892 4.550 -2.721 0.000 0.293 218 Y C 2.018 177.959 175.900 0.069 0.000 1.123 218 Y CA 1.009 59.085 58.100 -0.041 0.000 1.201 218 Y CB -0.063 38.070 38.460 -0.545 0.000 1.011 218 Y HN -0.077 nan 8.280 nan 0.000 0.545 219 S N 0.199 115.898 115.700 -0.002 0.000 2.383 219 S HA -0.157 2.680 4.470 -2.721 0.000 0.227 219 S C 1.466 176.041 174.600 -0.041 0.000 1.026 219 S CA 1.336 59.484 58.200 -0.087 0.000 0.981 219 S CB -0.269 62.929 63.200 -0.003 0.000 0.818 219 S HN 0.517 nan 8.310 nan 0.000 0.472 220 D N 0.603 121.053 120.400 0.083 0.000 2.117 220 D HA -0.111 2.896 4.640 -2.721 0.000 0.197 220 D C 1.504 177.861 176.300 0.094 0.000 0.987 220 D CA 0.676 54.733 54.000 0.096 0.000 0.829 220 D CB -0.320 40.573 40.800 0.155 0.000 0.961 220 D HN 0.547 nan 8.370 nan 0.000 0.460 221 W N 2.089 123.396 121.300 0.011 0.000 2.358 221 W HA -0.166 2.862 4.660 -2.720 0.000 0.303 221 W C 1.528 177.930 176.519 -0.196 0.000 1.208 221 W CA 0.969 58.268 57.345 -0.076 0.000 1.274 221 W CB -0.003 29.577 29.460 0.200 0.000 1.138 221 W HN -0.039 nan 8.180 nan 0.000 0.515 222 K N 0.391 120.589 120.400 -0.337 0.000 2.209 222 K HA -0.172 2.515 4.320 -2.721 0.000 0.204 222 K C 1.586 177.986 176.600 -0.333 0.000 1.048 222 K CA 1.604 57.630 56.287 -0.434 0.000 0.940 222 K CB -0.269 31.987 32.500 -0.407 0.000 0.729 222 K HN 0.216 nan 8.250 nan 0.000 0.451 223 E N 0.444 120.504 120.200 -0.233 0.000 2.479 223 E HA 0.012 2.730 4.350 -2.721 0.000 0.193 223 E C -0.432 176.063 176.600 -0.176 0.000 1.049 223 E CA -0.039 56.264 56.400 -0.161 0.000 0.870 223 E CB 0.426 30.078 29.700 -0.079 0.000 0.944 223 E HN 0.064 nan 8.360 nan 0.000 0.492 224 K N 0.207 120.433 120.400 -0.290 0.000 3.291 224 K HA -0.185 2.502 4.320 -2.721 0.000 0.290 224 K C -0.697 175.815 176.600 -0.146 0.000 1.235 224 K CA 0.643 56.752 56.287 -0.297 0.000 0.848 224 K CB -2.038 30.307 32.500 -0.259 0.000 1.295 224 K HN 0.213 nan 8.250 nan 0.000 0.497 225 K N 1.590 121.912 120.400 -0.130 0.000 2.243 225 K HA 0.050 2.737 4.320 -2.721 0.000 0.232 225 K C 1.228 177.639 176.600 -0.315 0.000 1.237 225 K CA 0.545 56.683 56.287 -0.249 0.000 1.161 225 K CB -0.277 32.045 32.500 -0.295 0.000 1.505 225 K HN 0.286 nan 8.250 nan 0.000 0.271 226 T N -2.573 111.926 114.554 -0.091 0.000 3.148 226 T HA -0.087 2.631 4.350 -2.721 0.000 0.253 226 T C 1.441 176.231 174.700 0.151 0.000 1.134 226 T CA 0.100 62.264 62.100 0.107 0.000 1.051 226 T CB -0.426 68.534 68.868 0.153 0.000 0.959 226 T HN 0.557 nan 8.240 nan 0.000 0.525 227 Y N 0.801 121.204 120.300 0.172 0.000 2.546 227 Y HA 0.529 3.446 4.550 -2.721 0.000 0.287 227 Y C 0.537 176.513 175.900 0.128 0.000 1.158 227 Y CA -1.189 56.985 58.100 0.124 0.000 1.307 227 Y CB -0.739 37.768 38.460 0.078 0.000 1.036 227 Y HN 0.138 nan 8.280 nan 0.000 0.532 228 L N 1.173 122.295 121.223 -0.167 0.000 2.416 228 L HA 0.275 2.982 4.340 -2.721 0.000 0.262 228 L C 0.064 176.932 176.870 -0.003 0.000 1.093 228 L CA -0.995 53.821 54.840 -0.040 0.000 0.801 228 L CB 0.366 42.361 42.059 -0.106 0.000 1.191 228 L HN 0.077 nan 8.230 nan 0.000 0.459 229 N N 1.937 120.587 118.700 -0.082 0.000 2.508 229 N HA 0.112 3.220 4.740 -2.721 0.000 0.264 229 N C -1.705 173.510 175.510 -0.492 0.000 1.216 229 N CA -1.196 51.711 53.050 -0.238 0.000 0.943 229 N CB 0.724 39.098 38.487 -0.189 0.000 1.113 229 N HN 0.395 nan 8.380 nan 0.000 0.447 230 P HA 0.041 nan 4.420 nan 0.000 0.245 230 P C 0.570 177.509 177.300 -0.601 0.000 1.206 230 P CA 0.573 63.215 63.100 -0.764 0.000 0.781 230 P CB 0.060 31.183 31.700 -0.963 0.000 0.994 231 W N 1.510 122.734 121.300 -0.127 0.000 2.402 231 W HA 0.050 3.077 4.660 -2.722 0.000 0.286 231 W C 2.468 178.957 176.519 -0.050 0.000 1.221 231 W CA 0.445 57.737 57.345 -0.087 0.000 1.257 231 W CB -0.893 28.579 29.460 0.021 0.000 1.120 231 W HN -0.053 nan 8.180 nan 0.000 0.551 232 K N 1.652 122.121 120.400 0.114 0.000 2.152 232 K HA -0.189 2.498 4.320 -2.721 0.000 0.206 232 K C 1.561 178.175 176.600 0.023 0.000 1.048 232 K CA 1.428 57.764 56.287 0.083 0.000 0.933 232 K CB -0.174 32.367 32.500 0.068 0.000 0.721 232 K HN 0.066 nan 8.250 nan 0.000 0.447 233 K N 0.117 120.492 120.400 -0.042 0.000 2.487 233 K HA 0.112 2.800 4.320 -2.721 0.000 0.192 233 K C -0.073 176.487 176.600 -0.066 0.000 1.027 233 K CA 0.196 56.443 56.287 -0.066 0.000 1.054 233 K CB 0.247 32.678 32.500 -0.117 0.000 0.824 233 K HN 0.175 nan 8.250 nan 0.000 0.510 234 I N 1.338 121.881 120.570 -0.045 0.000 2.354 234 I HA 0.057 2.595 4.170 -2.721 0.000 0.292 234 I C -0.022 176.069 176.117 -0.044 0.000 0.989 234 I CA -0.961 60.297 61.300 -0.070 0.000 1.188 234 I CB 1.413 39.365 38.000 -0.079 0.000 1.342 234 I HN -0.003 nan 8.210 nan 0.000 0.457 235 D N 3.388 123.746 120.400 -0.070 0.000 2.390 235 D HA -0.062 2.945 4.640 -2.721 0.000 0.236 235 D C 1.398 177.673 176.300 -0.043 0.000 1.189 235 D CA 0.401 54.379 54.000 -0.037 0.000 0.887 235 D CB 1.056 41.844 40.800 -0.020 0.000 1.198 235 D HN 0.591 nan 8.370 nan 0.000 0.444 236 S N 1.942 117.645 115.700 0.005 0.000 2.399 236 S HA -0.185 2.652 4.470 -2.721 0.000 0.231 236 S C 1.975 176.585 174.600 0.018 0.000 1.022 236 S CA 0.872 59.089 58.200 0.027 0.000 0.983 236 S CB -0.564 62.663 63.200 0.044 0.000 0.803 236 S HN 0.546 nan 8.310 nan 0.000 0.480 237 A N 3.238 126.072 122.820 0.023 0.000 1.858 237 A HA 0.126 2.814 4.320 -2.721 0.000 0.216 237 A C 0.246 177.789 177.584 -0.069 0.000 1.190 237 A CA 1.424 53.509 52.037 0.079 0.000 0.617 237 A CB -1.807 17.340 19.000 0.245 0.000 0.827 237 A HN 0.548 nan 8.150 nan 0.000 0.443 238 P HA -0.135 nan 4.420 nan 0.000 0.215 238 P C 1.645 178.681 177.300 -0.440 0.000 1.153 238 P CA 0.830 63.341 63.100 -0.981 0.000 0.853 238 P CB -0.116 30.796 31.700 -1.313 0.000 0.788 239 L N -0.234 120.847 121.223 -0.237 0.000 2.131 239 L HA -0.090 2.617 4.340 -2.721 0.000 0.210 239 L C 2.206 179.100 176.870 0.040 0.000 1.092 239 L CA 1.865 56.654 54.840 -0.085 0.000 0.759 239 L CB -1.540 40.532 42.059 0.021 0.000 0.903 239 L HN -0.117 nan 8.230 nan 0.000 0.435 240 A N -0.800 122.075 122.820 0.090 0.000 1.972 240 A HA -0.201 2.486 4.320 -2.721 0.000 0.219 240 A C 2.211 179.874 177.584 0.131 0.000 1.169 240 A CA 1.898 54.031 52.037 0.161 0.000 0.635 240 A CB -0.868 18.196 19.000 0.106 0.000 0.810 240 A HN 0.487 nan 8.150 nan 0.000 0.446 241 L N -0.545 120.714 121.223 0.060 0.000 2.109 241 L HA 0.037 2.744 4.340 -2.721 0.000 0.207 241 L C 2.127 179.013 176.870 0.027 0.000 1.086 241 L CA 1.432 56.313 54.840 0.069 0.000 0.760 241 L CB -0.424 41.686 42.059 0.084 0.000 0.910 241 L HN 0.362 nan 8.230 nan 0.000 0.437 242 L N -1.143 120.043 121.223 -0.061 0.000 2.141 242 L HA -0.185 2.522 4.340 -2.721 0.000 0.209 242 L C 2.575 179.474 176.870 0.048 0.000 1.094 242 L CA 0.722 55.501 54.840 -0.102 0.000 0.763 242 L CB -0.890 41.041 42.059 -0.214 0.000 0.908 242 L HN 0.386 nan 8.230 nan 0.000 0.437 243 H N 0.499 119.661 119.070 0.153 0.000 2.421 243 H HA -0.108 2.816 4.556 -2.721 0.000 0.298 243 H C 2.117 177.491 175.328 0.077 0.000 1.087 243 H CA 1.248 57.358 56.048 0.103 0.000 1.330 243 H CB 0.191 29.911 29.762 -0.070 0.000 1.388 243 H HN 0.349 nan 8.280 nan 0.000 0.526 244 K N -0.032 120.475 120.400 0.180 0.000 2.167 244 K HA 0.025 2.712 4.320 -2.721 0.000 0.203 244 K C 2.224 178.903 176.600 0.132 0.000 1.052 244 K CA 0.509 56.876 56.287 0.133 0.000 0.956 244 K CB 0.374 32.942 32.500 0.113 0.000 0.735 244 K HN 0.164 nan 8.250 nan 0.000 0.451 245 I N 0.994 121.628 120.570 0.107 0.000 2.277 245 I HA -0.160 2.377 4.170 -2.721 0.000 0.243 245 I C 1.121 177.267 176.117 0.049 0.000 1.094 245 I CA 0.810 62.162 61.300 0.086 0.000 1.393 245 I CB 0.060 38.086 38.000 0.043 0.000 1.078 245 I HN 0.012 nan 8.210 nan 0.000 0.417 246 L N 2.168 123.366 121.223 -0.042 0.000 2.821 246 L HA 0.131 2.838 4.340 -2.721 0.000 0.239 246 L C -0.360 176.709 176.870 0.333 0.000 1.391 246 L CA -0.285 54.431 54.840 -0.205 0.000 1.231 246 L CB -0.630 41.216 42.059 -0.355 0.000 1.598 246 L HN -0.022 nan 8.230 nan 0.000 0.428 247 V N 0.591 120.726 119.914 0.367 0.000 2.432 247 V HA 0.020 2.507 4.120 -2.721 0.000 0.275 247 V C 1.396 177.781 176.094 0.485 0.000 1.043 247 V CA -0.150 62.366 62.300 0.361 0.000 0.925 247 V CB 1.871 33.826 31.823 0.220 0.000 0.985 247 V HN 0.516 nan 8.190 nan 0.000 0.466 248 E N 4.277 124.717 120.200 0.401 0.000 2.077 248 E HA -0.177 2.540 4.350 -2.721 0.000 0.193 248 E C 1.063 177.770 176.600 0.178 0.000 0.989 248 E CA 0.650 57.252 56.400 0.337 0.000 0.800 248 E CB 0.114 29.963 29.700 0.248 0.000 0.746 248 E HN 0.700 nan 8.360 nan 0.000 0.452 249 N N 1.042 119.829 118.700 0.144 0.000 2.405 249 N HA 0.014 3.122 4.740 -2.721 0.000 0.260 249 N C -1.860 173.720 175.510 0.116 0.000 1.152 249 N CA -1.783 51.326 53.050 0.099 0.000 0.948 249 N CB 1.360 39.891 38.487 0.073 0.000 1.111 249 N HN 0.020 nan 8.380 nan 0.000 0.485 250 P HA -0.076 nan 4.420 nan 0.000 0.222 250 P C 0.723 178.071 177.300 0.080 0.000 1.147 250 P CA 0.923 64.089 63.100 0.110 0.000 0.790 250 P CB 0.353 32.115 31.700 0.102 0.000 0.780 251 S N 0.098 115.836 115.700 0.063 0.000 2.428 251 S HA 0.018 2.855 4.470 -2.721 0.000 0.230 251 S C 2.094 176.720 174.600 0.043 0.000 1.014 251 S CA 1.166 59.386 58.200 0.034 0.000 0.957 251 S CB -0.544 62.676 63.200 0.033 0.000 0.784 251 S HN 0.227 nan 8.310 nan 0.000 0.499 252 A N 1.069 123.928 122.820 0.065 0.000 2.095 252 A HA 0.233 2.920 4.320 -2.721 0.000 0.212 252 A C 1.133 178.769 177.584 0.087 0.000 1.162 252 A CA -0.180 51.896 52.037 0.066 0.000 0.753 252 A CB -0.134 18.904 19.000 0.064 0.000 0.840 252 A HN 0.351 nan 8.150 nan 0.000 0.468 253 R N 0.401 120.971 120.500 0.117 0.000 2.640 253 R HA 0.215 2.923 4.340 -2.721 0.000 0.270 253 R C -0.029 176.341 176.300 0.116 0.000 1.024 253 R CA -0.142 56.047 56.100 0.149 0.000 1.085 253 R CB 0.139 30.561 30.300 0.203 0.000 0.963 253 R HN 0.445 nan 8.270 nan 0.000 0.426 254 I N 3.350 123.991 120.570 0.119 0.000 2.692 254 I HA -0.028 2.509 4.170 -2.721 0.000 0.284 254 I C 0.437 176.611 176.117 0.096 0.000 1.159 254 I CA 0.363 61.721 61.300 0.097 0.000 1.423 254 I CB 0.850 38.910 38.000 0.101 0.000 1.380 254 I HN 0.831 nan 8.210 nan 0.000 0.580 255 T N 4.426 119.024 114.554 0.073 0.000 2.881 255 T HA 0.349 3.066 4.350 -2.721 0.000 0.278 255 T C 1.383 176.116 174.700 0.056 0.000 0.982 255 T CA -0.682 61.460 62.100 0.070 0.000 0.989 255 T CB 1.362 70.263 68.868 0.055 0.000 1.058 255 T HN 0.543 nan 8.240 nan 0.000 0.529 256 I N 1.011 121.614 120.570 0.054 0.000 2.226 256 I HA -0.044 2.493 4.170 -2.721 0.000 0.245 256 I C -0.672 175.429 176.117 -0.027 0.000 1.100 256 I CA 0.923 62.229 61.300 0.010 0.000 1.374 256 I CB -1.364 36.640 38.000 0.008 0.000 1.057 256 I HN 0.522 nan 8.210 nan 0.000 0.413 257 P HA -0.140 nan 4.420 nan 0.000 0.218 257 P C 1.027 178.314 177.300 -0.021 0.000 1.148 257 P CA 1.424 64.518 63.100 -0.009 0.000 0.822 257 P CB -0.022 31.687 31.700 0.016 0.000 0.784 258 D N -1.158 119.240 120.400 -0.003 0.000 2.234 258 D HA -0.008 2.999 4.640 -2.721 0.000 0.205 258 D C 1.958 178.251 176.300 -0.011 0.000 0.962 258 D CA 0.636 54.640 54.000 0.005 0.000 0.855 258 D CB -0.391 40.426 40.800 0.029 0.000 0.951 258 D HN 0.180 nan 8.370 nan 0.000 0.500 259 I N 0.822 121.371 120.570 -0.036 0.000 2.286 259 I HA -0.235 2.302 4.170 -2.721 0.000 0.248 259 I C 2.167 178.084 176.117 -0.334 0.000 1.115 259 I CA 1.010 62.263 61.300 -0.078 0.000 1.392 259 I CB -0.090 37.895 38.000 -0.025 0.000 1.065 259 I HN -0.108 nan 8.210 nan 0.000 0.418 260 K N 0.806 120.980 120.400 -0.377 0.000 2.360 260 K HA -0.136 2.551 4.320 -2.721 0.000 0.201 260 K C 1.635 178.173 176.600 -0.103 0.000 1.046 260 K CA 0.990 57.020 56.287 -0.427 0.000 0.945 260 K CB 0.058 32.450 32.500 -0.180 0.000 0.750 260 K HN 0.345 nan 8.250 nan 0.000 0.464 261 K N 0.503 120.882 120.400 -0.036 0.000 2.367 261 K HA 0.002 2.689 4.320 -2.721 0.000 0.194 261 K C -0.026 176.629 176.600 0.091 0.000 1.027 261 K CA -0.069 56.244 56.287 0.044 0.000 1.075 261 K CB 0.246 32.766 32.500 0.033 0.000 0.845 261 K HN 0.105 nan 8.250 nan 0.000 0.529 262 D N 1.531 121.997 120.400 0.111 0.000 2.443 262 D HA -0.062 2.946 4.640 -2.721 0.000 0.239 262 D C 1.231 177.672 176.300 0.234 0.000 1.136 262 D CA 0.128 54.236 54.000 0.181 0.000 0.879 262 D CB 0.933 41.870 40.800 0.230 0.000 1.195 262 D HN -0.053 nan 8.370 nan 0.000 0.443 263 R N 3.040 123.661 120.500 0.202 0.000 2.081 263 R HA -0.163 2.544 4.340 -2.721 0.000 0.235 263 R C 1.732 178.165 176.300 0.222 0.000 1.131 263 R CA 1.321 57.530 56.100 0.181 0.000 0.960 263 R CB -0.401 29.989 30.300 0.149 0.000 0.856 263 R HN 0.787 nan 8.270 nan 0.000 0.436 264 W N 0.410 121.780 121.300 0.117 0.000 2.381 264 W HA -0.234 2.793 4.660 -2.722 0.000 0.301 264 W C 1.830 178.439 176.519 0.149 0.000 1.205 264 W CA 1.510 58.912 57.345 0.095 0.000 1.285 264 W CB -0.647 28.843 29.460 0.051 0.000 1.133 264 W HN 0.161 nan 8.180 nan 0.000 0.521 265 Y N 1.415 121.756 120.300 0.068 0.000 2.256 265 Y HA -0.248 2.669 4.550 -2.722 0.000 0.288 265 Y C 1.788 177.692 175.900 0.006 0.000 1.155 265 Y CA 2.271 60.374 58.100 0.004 0.000 1.203 265 Y CB -0.434 38.173 38.460 0.245 0.000 0.980 265 Y HN -0.081 nan 8.280 nan 0.000 0.530 266 N N 0.345 119.117 118.700 0.120 0.000 2.230 266 N HA 0.006 3.113 4.740 -2.721 0.000 0.202 266 N C -0.276 175.208 175.510 -0.043 0.000 1.119 266 N CA 0.123 53.196 53.050 0.038 0.000 0.851 266 N CB 0.144 38.694 38.487 0.104 0.000 0.990 266 N HN 0.239 nan 8.380 nan 0.000 0.497 267 K N 2.532 122.863 120.400 -0.116 0.000 2.383 267 K HA 0.177 2.864 4.320 -2.721 0.000 0.286 267 K C -2.541 173.978 176.600 -0.135 0.000 1.051 267 K CA -1.398 54.826 56.287 -0.105 0.000 0.974 267 K CB 0.681 33.120 32.500 -0.103 0.000 0.968 267 K HN -0.167 nan 8.250 nan 0.000 0.475 268 P HA 0.061 nan 4.420 nan 0.000 0.267 268 P C -0.888 176.368 177.300 -0.073 0.000 1.209 268 P CA 0.193 63.250 63.100 -0.071 0.000 0.763 268 P CB 0.574 32.249 31.700 -0.042 0.000 0.816 269 L N 0.000 121.169 121.223 -0.089 0.000 2.949 269 L HA 0.000 2.707 4.340 -2.721 0.000 0.249 269 L CA 0.000 54.795 54.840 -0.075 0.000 0.813 269 L CB 0.000 41.997 42.059 -0.104 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502