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 3lim_1_F DATA FIRST_RESID 2 DATA SEQUENCE ADVAGAVIDG AGLGFDVLKT VLEALGNVKR KIAVGIDNES GKTWTAMNTY DATA SEQUENCE FRSGTSDIVL PHKVAHGKAL LYNGQKNRGP VATGVVGVIA YSMSDGNTLA DATA SEQUENCE VLFSVPYDYN WYSNWWNVRV YKGQKRADQR MYEELYYHRS PFRGDNGWHS DATA SEQUENCE RGLGYGLKSR GFMNSSGHAI LEIHVTKA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.577 177.584 -0.012 0.000 1.274 2 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 2 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 3 D N -1.638 118.754 120.400 -0.013 0.000 2.672 3 D HA 0.257 4.897 4.640 -0.001 0.000 0.321 3 D C -0.139 176.146 176.300 -0.026 0.000 1.496 3 D CA 0.916 54.903 54.000 -0.023 0.000 0.901 3 D CB -0.910 39.874 40.800 -0.027 0.000 1.441 3 D HN 1.426 nan 8.370 nan 0.000 0.423 4 V N -1.575 118.330 119.914 -0.015 0.000 2.815 4 V HA 0.949 5.068 4.120 -0.001 0.000 0.314 4 V C 0.557 176.649 176.094 -0.002 0.000 1.064 4 V CA -0.972 61.318 62.300 -0.017 0.000 0.952 4 V CB 1.468 33.283 31.823 -0.014 0.000 1.020 4 V HN 0.278 nan 8.190 nan 0.000 0.439 5 A N 2.344 125.156 122.820 -0.013 0.000 2.567 5 A HA 0.518 4.837 4.320 -0.001 0.000 0.240 5 A C 1.550 179.162 177.584 0.047 0.000 1.053 5 A CA 0.869 52.911 52.037 0.009 0.000 0.755 5 A CB -0.711 18.259 19.000 -0.050 0.000 0.978 5 A HN 2.841 nan 8.150 nan 0.000 0.507 6 G N 0.527 109.394 108.800 0.113 0.000 2.218 6 G HA2 0.208 4.167 3.960 -0.001 0.000 0.216 6 G HA3 0.208 4.167 3.960 -0.001 0.000 0.216 6 G C 0.505 175.471 174.900 0.109 0.000 0.994 6 G CA 0.355 45.535 45.100 0.133 0.000 0.637 6 G HN 2.172 nan 8.290 nan 0.000 0.505 7 A N -0.101 122.766 122.820 0.079 0.000 2.293 7 A HA 0.797 5.116 4.320 -0.001 0.000 0.302 7 A C 0.100 177.719 177.584 0.058 0.000 1.119 7 A CA 0.003 52.074 52.037 0.057 0.000 0.823 7 A CB 1.543 20.561 19.000 0.031 0.000 1.097 7 A HN 1.108 nan 8.150 nan 0.000 0.491 8 V N 3.082 123.022 119.914 0.044 0.000 2.370 8 V HA 0.471 4.590 4.120 -0.001 0.000 0.283 8 V C 0.054 176.145 176.094 -0.004 0.000 1.023 8 V CA -0.112 62.200 62.300 0.020 0.000 0.857 8 V CB 0.558 32.395 31.823 0.023 0.000 0.985 8 V HN 0.787 nan 8.190 nan 0.000 0.443 9 I N 0.016 120.572 120.570 -0.022 0.000 3.067 9 I HA 0.715 4.884 4.170 -0.001 0.000 0.312 9 I C -0.518 175.569 176.117 -0.050 0.000 1.073 9 I CA -1.092 60.191 61.300 -0.028 0.000 1.016 9 I CB 1.764 39.751 38.000 -0.022 0.000 1.227 9 I HN 0.278 nan 8.210 nan 0.000 0.456 10 D N 2.781 123.154 120.400 -0.045 0.000 2.493 10 D HA 0.098 4.737 4.640 -0.001 0.000 0.240 10 D C 1.261 177.524 176.300 -0.062 0.000 1.142 10 D CA 0.644 54.609 54.000 -0.058 0.000 0.872 10 D CB 1.585 42.359 40.800 -0.043 0.000 1.173 10 D HN 0.859 nan 8.370 nan 0.000 0.467 11 G N 2.269 111.014 108.800 -0.092 0.000 2.469 11 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.220 11 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.220 11 G C 1.428 176.316 174.900 -0.021 0.000 1.136 11 G CA 0.995 46.045 45.100 -0.082 0.000 0.759 11 G HN 0.568 nan 8.290 nan 0.000 0.562 12 A N 0.566 123.371 122.820 -0.026 0.000 2.067 12 A HA 0.230 4.549 4.320 -0.001 0.000 0.219 12 A C 2.568 180.158 177.584 0.010 0.000 1.158 12 A CA 1.792 53.827 52.037 -0.003 0.000 0.661 12 A CB -0.614 18.375 19.000 -0.019 0.000 0.801 12 A HN 0.515 nan 8.150 nan 0.000 0.452 13 G N -0.937 107.862 108.800 -0.002 0.000 2.572 13 G HA2 0.209 4.169 3.960 -0.001 0.000 0.216 13 G HA3 0.209 4.169 3.960 -0.001 0.000 0.216 13 G C 0.569 175.476 174.900 0.012 0.000 1.133 13 G CA 0.195 45.295 45.100 0.001 0.000 0.791 13 G HN 0.442 nan 8.290 nan 0.000 0.538 14 L N 1.595 122.831 121.223 0.021 0.000 2.462 14 L HA 0.577 4.917 4.340 -0.001 0.000 0.272 14 L C 0.485 177.406 176.870 0.084 0.000 1.166 14 L CA 0.608 55.465 54.840 0.028 0.000 0.880 14 L CB 0.503 42.559 42.059 -0.005 0.000 1.142 14 L HN 0.126 nan 8.230 nan 0.000 0.473 15 G N 3.313 112.153 108.800 0.067 0.000 2.488 15 G HA2 0.093 4.052 3.960 -0.001 0.000 0.301 15 G HA3 0.093 4.052 3.960 -0.001 0.000 0.301 15 G C -0.353 174.603 174.900 0.093 0.000 1.339 15 G CA -0.124 45.044 45.100 0.113 0.000 0.803 15 G HN 0.542 nan 8.290 nan 0.000 0.482 16 F N 0.420 120.363 119.950 -0.011 0.000 2.102 16 F HA -0.010 4.516 4.527 -0.001 0.000 0.298 16 F C 2.152 177.935 175.800 -0.030 0.000 1.105 16 F CA 2.547 60.523 58.000 -0.041 0.000 1.239 16 F CB 0.045 39.005 39.000 -0.067 0.000 0.991 16 F HN 0.469 nan 8.300 nan 0.000 0.474 17 D N -0.077 120.290 120.400 -0.055 0.000 2.123 17 D HA -0.176 4.464 4.640 -0.001 0.000 0.196 17 D C 2.252 178.427 176.300 -0.209 0.000 0.992 17 D CA 1.680 55.591 54.000 -0.148 0.000 0.833 17 D CB -0.270 40.529 40.800 -0.001 0.000 0.954 17 D HN 0.204 nan 8.370 nan 0.000 0.455 18 V N 0.411 120.244 119.914 -0.134 0.000 2.295 18 V HA -0.222 3.898 4.120 -0.001 0.000 0.246 18 V C 2.679 178.675 176.094 -0.163 0.000 1.049 18 V CA 1.302 63.534 62.300 -0.115 0.000 1.024 18 V CB -0.493 31.293 31.823 -0.063 0.000 0.648 18 V HN 0.294 nan 8.190 nan 0.000 0.447 19 L N -0.261 120.836 121.223 -0.209 0.000 2.056 19 L HA -0.183 4.156 4.340 -0.001 0.000 0.207 19 L C 2.591 179.281 176.870 -0.299 0.000 1.078 19 L CA 1.860 56.571 54.840 -0.215 0.000 0.749 19 L CB -0.626 41.328 42.059 -0.175 0.000 0.901 19 L HN 0.310 nan 8.230 nan 0.000 0.433 20 K N 0.152 120.235 120.400 -0.528 0.000 2.063 20 K HA -0.219 4.100 4.320 -0.001 0.000 0.208 20 K C 2.149 178.589 176.600 -0.267 0.000 1.048 20 K CA 2.083 58.068 56.287 -0.502 0.000 0.928 20 K CB -0.107 31.911 32.500 -0.804 0.000 0.713 20 K HN 0.440 nan 8.250 nan 0.000 0.442 21 T N -1.812 112.608 114.554 -0.223 0.000 2.821 21 T HA -0.079 4.270 4.350 -0.001 0.000 0.267 21 T C 1.962 176.589 174.700 -0.122 0.000 1.046 21 T CA 1.291 63.307 62.100 -0.141 0.000 1.139 21 T CB -0.524 68.279 68.868 -0.108 0.000 0.871 21 T HN 0.012 nan 8.240 nan 0.000 0.454 22 V N 1.456 121.293 119.914 -0.129 0.000 2.343 22 V HA -0.065 4.054 4.120 -0.001 0.000 0.247 22 V C 2.604 178.624 176.094 -0.123 0.000 1.051 22 V CA 1.626 63.860 62.300 -0.110 0.000 1.036 22 V CB -0.863 30.899 31.823 -0.101 0.000 0.654 22 V HN 0.395 nan 8.190 nan 0.000 0.451 23 L N 0.225 121.363 121.223 -0.141 0.000 2.056 23 L HA -0.119 4.220 4.340 -0.001 0.000 0.207 23 L C 2.356 179.132 176.870 -0.156 0.000 1.078 23 L CA 1.892 56.645 54.840 -0.145 0.000 0.749 23 L CB -0.658 41.320 42.059 -0.136 0.000 0.901 23 L HN 0.361 nan 8.230 nan 0.000 0.433 24 E N -0.669 119.449 120.200 -0.137 0.000 2.274 24 E HA -0.108 4.241 4.350 -0.001 0.000 0.194 24 E C 2.075 178.614 176.600 -0.102 0.000 0.996 24 E CA 0.733 57.062 56.400 -0.118 0.000 0.840 24 E CB -0.187 29.460 29.700 -0.089 0.000 0.772 24 E HN 0.621 nan 8.360 nan 0.000 0.491 25 A N 0.930 123.691 122.820 -0.098 0.000 2.067 25 A HA -0.086 4.234 4.320 -0.001 0.000 0.219 25 A C 2.035 179.568 177.584 -0.084 0.000 1.158 25 A CA 0.673 52.661 52.037 -0.081 0.000 0.661 25 A CB -0.338 18.618 19.000 -0.075 0.000 0.801 25 A HN 0.157 nan 8.150 nan 0.000 0.452 26 L N -1.315 119.845 121.223 -0.106 0.000 2.376 26 L HA 0.150 4.489 4.340 -0.001 0.000 0.219 26 L C 1.572 178.386 176.870 -0.094 0.000 1.133 26 L CA 0.470 55.247 54.840 -0.105 0.000 0.816 26 L CB -0.757 41.227 42.059 -0.125 0.000 0.933 26 L HN 0.650 nan 8.230 nan 0.000 0.449 27 G N 0.405 109.147 108.800 -0.097 0.000 2.642 27 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.231 27 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.231 27 G C -0.261 174.594 174.900 -0.074 0.000 1.338 27 G CA -0.220 44.837 45.100 -0.072 0.000 0.883 27 G HN 0.418 nan 8.290 nan 0.000 0.570 28 N N 0.875 119.559 118.700 -0.028 0.000 2.739 28 N HA 0.388 5.127 4.740 -0.001 0.000 0.266 28 N C 0.183 175.715 175.510 0.036 0.000 1.168 28 N CA 0.200 53.258 53.050 0.014 0.000 1.055 28 N CB 0.654 39.160 38.487 0.031 0.000 1.393 28 N HN 0.855 nan 8.380 nan 0.000 0.514 29 V N -1.272 118.666 119.914 0.040 0.000 2.769 29 V HA 0.358 4.477 4.120 -0.001 0.000 0.312 29 V C 0.826 177.044 176.094 0.207 0.000 1.061 29 V CA -0.963 61.387 62.300 0.084 0.000 0.931 29 V CB 2.315 34.159 31.823 0.036 0.000 1.010 29 V HN 0.243 nan 8.190 nan 0.000 0.433 30 K N 0.718 121.237 120.400 0.199 0.000 2.097 30 K HA 0.159 4.478 4.320 -0.001 0.000 0.205 30 K C 0.311 177.056 176.600 0.242 0.000 1.050 30 K CA 1.009 57.422 56.287 0.210 0.000 0.938 30 K CB 0.062 32.660 32.500 0.163 0.000 0.718 30 K HN 0.531 nan 8.250 nan 0.000 0.442 31 R N 1.418 122.058 120.500 0.234 0.000 2.476 31 R HA 0.283 4.623 4.340 -0.001 0.000 0.305 31 R C -0.809 175.601 176.300 0.182 0.000 0.965 31 R CA -0.454 55.787 56.100 0.236 0.000 0.867 31 R CB 1.632 32.063 30.300 0.218 0.000 1.176 31 R HN 0.186 nan 8.270 nan 0.000 0.447 32 K N 1.439 121.949 120.400 0.183 0.000 2.579 32 K HA 0.596 4.915 4.320 -0.001 0.000 0.284 32 K C -1.192 175.446 176.600 0.063 0.000 0.990 32 K CA -0.905 55.424 56.287 0.069 0.000 0.880 32 K CB 2.248 34.727 32.500 -0.034 0.000 1.488 32 K HN 0.419 nan 8.250 nan 0.000 0.425 33 I N 0.398 120.958 120.570 -0.015 0.000 2.722 33 I HA 0.603 4.772 4.170 -0.001 0.000 0.295 33 I C -1.681 174.366 176.117 -0.116 0.000 1.161 33 I CA -0.752 60.521 61.300 -0.044 0.000 1.032 33 I CB 2.296 40.252 38.000 -0.073 0.000 1.244 33 I HN 0.963 nan 8.210 nan 0.000 0.421 34 A N 7.025 129.791 122.820 -0.090 0.000 2.303 34 A HA 0.758 5.078 4.320 -0.001 0.000 0.320 34 A C -1.375 176.164 177.584 -0.075 0.000 1.192 34 A CA -0.442 51.536 52.037 -0.099 0.000 0.821 34 A CB 1.287 20.227 19.000 -0.099 0.000 1.188 34 A HN 0.416 nan 8.150 nan 0.000 0.492 35 V N 1.993 121.878 119.914 -0.050 0.000 2.448 35 V HA 0.758 4.877 4.120 -0.001 0.000 0.295 35 V C 0.592 176.704 176.094 0.030 0.000 1.025 35 V CA -0.124 62.173 62.300 -0.004 0.000 0.859 35 V CB 1.827 33.677 31.823 0.045 0.000 0.988 35 V HN 1.153 nan 8.190 nan 0.000 0.431 36 G N 4.695 113.492 108.800 -0.006 0.000 2.590 36 G HA2 0.785 4.744 3.960 -0.001 0.000 0.310 36 G HA3 0.785 4.744 3.960 -0.001 0.000 0.310 36 G C -1.163 173.709 174.900 -0.047 0.000 1.347 36 G CA -0.473 44.616 45.100 -0.018 0.000 0.963 36 G HN 0.606 nan 8.290 nan 0.000 0.494 37 I N 1.903 122.459 120.570 -0.023 0.000 2.439 37 I HA 0.227 4.396 4.170 -0.001 0.000 0.285 37 I C -1.303 174.791 176.117 -0.039 0.000 1.021 37 I CA -0.804 60.497 61.300 0.001 0.000 1.091 37 I CB 2.369 40.441 38.000 0.120 0.000 1.242 37 I HN 0.353 nan 8.210 nan 0.000 0.439 38 D N 5.672 125.993 120.400 -0.132 0.000 2.317 38 D HA 0.095 4.734 4.640 -0.001 0.000 0.234 38 D C -0.268 175.961 176.300 -0.118 0.000 1.112 38 D CA -0.218 53.687 54.000 -0.158 0.000 0.840 38 D CB 0.836 41.523 40.800 -0.188 0.000 1.078 38 D HN 0.339 nan 8.370 nan 0.000 0.486 39 N N 3.639 122.092 118.700 -0.411 0.000 2.439 39 N HA 0.060 4.799 4.740 -0.001 0.000 0.243 39 N C -0.681 174.596 175.510 -0.388 0.000 1.088 39 N CA -0.041 52.579 53.050 -0.717 0.000 0.940 39 N CB 0.481 37.966 38.487 -1.670 0.000 1.180 39 N HN 0.311 nan 8.380 nan 0.000 0.505 40 E N 1.350 121.492 120.200 -0.097 0.000 2.869 40 E HA 0.055 4.404 4.350 -0.001 0.000 0.207 40 E C 0.603 177.376 176.600 0.288 0.000 0.986 40 E CA 0.022 56.417 56.400 -0.008 0.000 1.131 40 E CB 0.010 29.721 29.700 0.018 0.000 1.098 40 E HN 0.664 nan 8.360 nan 0.000 0.459 41 S N -0.874 115.001 115.700 0.291 0.000 2.501 41 S HA 0.155 4.624 4.470 -0.001 0.000 0.220 41 S C 1.681 176.393 174.600 0.186 0.000 0.997 41 S CA 0.683 59.056 58.200 0.289 0.000 0.919 41 S CB 0.211 63.676 63.200 0.441 0.000 0.778 41 S HN 0.322 nan 8.310 nan 0.000 0.523 42 G N 0.979 109.859 108.800 0.132 0.000 2.225 42 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.254 42 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.254 42 G C -0.019 174.858 174.900 -0.038 0.000 0.988 42 G CA 0.337 45.310 45.100 -0.210 0.000 0.625 42 G HN 0.535 nan 8.290 nan 0.000 0.527 43 K N 0.986 121.445 120.400 0.099 0.000 2.118 43 K HA 0.641 4.960 4.320 -0.001 0.000 0.254 43 K C -0.044 176.614 176.600 0.098 0.000 0.961 43 K CA -0.404 55.970 56.287 0.145 0.000 0.876 43 K CB 1.230 33.895 32.500 0.276 0.000 1.077 43 K HN 0.100 nan 8.250 nan 0.000 0.440 44 T N 1.809 116.430 114.554 0.113 0.000 2.817 44 T HA 0.301 4.650 4.350 -0.001 0.000 0.293 44 T C -0.412 174.463 174.700 0.291 0.000 0.964 44 T CA -0.412 61.733 62.100 0.076 0.000 1.085 44 T CB 0.292 69.199 68.868 0.065 0.000 0.921 44 T HN 0.234 nan 8.240 nan 0.000 0.502 45 W N 1.827 123.143 121.300 0.026 0.000 2.496 45 W HA 0.517 5.176 4.660 -0.001 0.000 0.327 45 W C 0.113 176.702 176.519 0.117 0.000 1.086 45 W CA -1.043 56.345 57.345 0.072 0.000 1.222 45 W CB 0.364 29.813 29.460 -0.019 0.000 1.304 45 W HN 0.396 nan 8.180 nan 0.000 0.547 46 T N 2.025 116.789 114.554 0.350 0.000 2.812 46 T HA 0.590 4.939 4.350 -0.001 0.000 0.282 46 T C -0.041 174.622 174.700 -0.062 0.000 0.990 46 T CA -0.522 61.600 62.100 0.037 0.000 0.960 46 T CB 1.543 70.360 68.868 -0.085 0.000 0.948 46 T HN 0.455 nan 8.240 nan 0.000 0.438 47 A N 3.916 126.533 122.820 -0.337 0.000 2.477 47 A HA 0.504 4.824 4.320 -0.001 0.000 0.246 47 A C 0.937 178.301 177.584 -0.366 0.000 1.078 47 A CA -0.071 51.504 52.037 -0.769 0.000 0.770 47 A CB 0.094 18.753 19.000 -0.567 0.000 1.011 47 A HN 0.975 nan 8.150 nan 0.000 0.494 48 M N 1.341 120.708 119.600 -0.388 0.000 2.749 48 M HA 0.176 4.655 4.480 -0.001 0.000 0.240 48 M C 0.479 176.696 176.300 -0.139 0.000 1.285 48 M CA 0.613 55.807 55.300 -0.177 0.000 1.267 48 M CB 0.071 32.590 32.600 -0.135 0.000 1.184 48 M HN 0.966 nan 8.290 nan 0.000 0.526 49 N N -0.611 117.992 118.700 -0.163 0.000 3.185 49 N HA 0.162 4.901 4.740 -0.001 0.000 0.238 49 N C -1.803 173.652 175.510 -0.091 0.000 1.451 49 N CA -0.497 52.503 53.050 -0.083 0.000 0.888 49 N CB 1.341 39.818 38.487 -0.017 0.000 1.413 49 N HN -0.121 nan 8.380 nan 0.000 0.511 50 T N 1.089 115.622 114.554 -0.036 0.000 2.770 50 T HA 0.282 4.631 4.350 -0.001 0.000 0.283 50 T C -1.229 173.431 174.700 -0.066 0.000 0.988 50 T CA -0.297 61.745 62.100 -0.097 0.000 0.957 50 T CB 0.298 69.092 68.868 -0.122 0.000 0.930 50 T HN 0.441 nan 8.240 nan 0.000 0.443 51 Y N 3.852 124.021 120.300 -0.217 0.000 2.404 51 Y HA 0.524 5.073 4.550 -0.001 0.000 0.344 51 Y C -1.182 174.543 175.900 -0.293 0.000 0.970 51 Y CA -1.678 56.325 58.100 -0.160 0.000 1.180 51 Y CB 0.049 38.437 38.460 -0.121 0.000 1.138 51 Y HN 0.557 nan 8.280 nan 0.000 0.510 52 F N 7.253 126.842 119.950 -0.601 0.000 2.413 52 F HA 0.288 4.814 4.527 -0.002 0.000 0.359 52 F C 1.361 176.580 175.800 -0.968 0.000 1.122 52 F CA -0.337 57.321 58.000 -0.570 0.000 1.160 52 F CB 1.022 39.876 39.000 -0.245 0.000 1.146 52 F HN 0.571 nan 8.300 nan 0.000 0.514 53 R N 1.371 121.408 120.500 -0.772 0.000 2.075 53 R HA 0.040 4.379 4.340 -0.001 0.000 0.232 53 R C -0.293 175.803 176.300 -0.340 0.000 1.126 53 R CA 1.144 56.856 56.100 -0.647 0.000 0.963 53 R CB 0.018 29.765 30.300 -0.922 0.000 0.858 53 R HN 0.491 nan 8.270 nan 0.000 0.435 54 S N -1.245 114.333 115.700 -0.204 0.000 2.540 54 S HA 0.683 5.152 4.470 -0.001 0.000 0.275 54 S C -0.627 173.992 174.600 0.032 0.000 1.123 54 S CA -0.565 57.581 58.200 -0.090 0.000 0.907 54 S CB 1.824 64.968 63.200 -0.093 0.000 1.081 54 S HN 0.749 nan 8.310 nan 0.000 0.476 55 G N 1.162 109.932 108.800 -0.050 0.000 2.660 55 G HA2 0.137 4.097 3.960 -0.001 0.000 0.215 55 G HA3 0.137 4.097 3.960 -0.001 0.000 0.215 55 G C -0.338 174.291 174.900 -0.452 0.000 1.345 55 G CA -0.035 44.992 45.100 -0.121 0.000 0.877 55 G HN 1.102 nan 8.290 nan 0.000 0.549 56 T N -1.912 112.219 114.554 -0.705 0.000 2.711 56 T HA 0.791 5.140 4.350 -0.001 0.000 0.302 56 T C -0.969 173.181 174.700 -0.916 0.000 1.373 56 T CA 0.992 62.471 62.100 -1.036 0.000 1.000 56 T CB 1.448 70.035 68.868 -0.468 0.000 1.483 56 T HN 2.291 nan 8.240 nan 0.000 0.499 57 S N -0.055 115.272 115.700 -0.621 0.000 2.537 57 S HA 0.453 4.923 4.470 -0.001 0.000 0.271 57 S C -1.012 173.518 174.600 -0.118 0.000 1.148 57 S CA -0.224 57.821 58.200 -0.260 0.000 0.868 57 S CB 1.525 64.683 63.200 -0.070 0.000 1.115 57 S HN 0.855 nan 8.310 nan 0.000 0.461 58 D N 2.351 122.696 120.400 -0.092 0.000 2.369 58 D HA 0.156 4.795 4.640 -0.001 0.000 0.211 58 D C 0.431 176.739 176.300 0.013 0.000 1.077 58 D CA -0.072 53.907 54.000 -0.034 0.000 0.842 58 D CB -0.084 40.689 40.800 -0.046 0.000 0.947 58 D HN 0.378 nan 8.370 nan 0.000 0.509 59 I N 1.862 122.444 120.570 0.021 0.000 2.471 59 I HA 0.081 4.250 4.170 -0.001 0.000 0.286 59 I C 0.535 176.786 176.117 0.224 0.000 1.079 59 I CA -0.995 60.360 61.300 0.092 0.000 1.398 59 I CB 1.069 39.084 38.000 0.025 0.000 1.403 59 I HN -0.197 nan 8.210 nan 0.000 0.530 60 V N 7.367 127.382 119.914 0.168 0.000 2.485 60 V HA -0.072 4.047 4.120 -0.001 0.000 0.287 60 V C 0.509 176.736 176.094 0.223 0.000 1.022 60 V CA -0.453 61.947 62.300 0.167 0.000 1.067 60 V CB 0.815 32.704 31.823 0.110 0.000 0.967 60 V HN 0.435 nan 8.190 nan 0.000 0.479 61 L N 10.267 131.612 121.223 0.204 0.000 2.615 61 L HA 0.250 4.590 4.340 -0.001 0.000 0.271 61 L C -2.035 174.927 176.870 0.154 0.000 1.183 61 L CA -0.977 53.938 54.840 0.124 0.000 0.933 61 L CB 0.134 42.152 42.059 -0.069 0.000 1.199 61 L HN 0.452 nan 8.230 nan 0.000 0.487 62 P HA -0.026 nan 4.420 nan 0.000 0.260 62 P C -0.058 177.415 177.300 0.288 0.000 1.185 62 P CA 0.425 63.673 63.100 0.248 0.000 0.763 62 P CB 0.446 32.292 31.700 0.243 0.000 0.776 63 H N 3.383 122.540 119.070 0.145 0.000 2.363 63 H HA 0.017 4.572 4.556 -0.002 0.000 0.301 63 H C 0.399 175.841 175.328 0.190 0.000 1.074 63 H CA 1.576 57.696 56.048 0.120 0.000 1.354 63 H CB 0.357 30.162 29.762 0.071 0.000 1.397 63 H HN 0.060 nan 8.280 nan 0.000 0.516 64 K N 0.418 120.888 120.400 0.116 0.000 2.450 64 K HA 0.394 4.713 4.320 -0.001 0.000 0.257 64 K C -1.864 174.785 176.600 0.082 0.000 0.953 64 K CA -0.657 55.666 56.287 0.061 0.000 0.844 64 K CB 1.506 34.057 32.500 0.085 0.000 1.103 64 K HN -0.010 nan 8.250 nan 0.000 0.429 65 V N 4.227 124.183 119.914 0.069 0.000 2.325 65 V HA 0.598 4.717 4.120 -0.001 0.000 0.280 65 V C 0.045 176.000 176.094 -0.233 0.000 1.016 65 V CA -0.940 61.310 62.300 -0.083 0.000 0.818 65 V CB 0.920 32.662 31.823 -0.134 0.000 1.019 65 V HN 0.922 nan 8.190 nan 0.000 0.434 66 A N 2.893 125.604 122.820 -0.183 0.000 2.272 66 A HA 0.542 4.862 4.320 -0.001 0.000 0.275 66 A C 0.098 177.523 177.584 -0.266 0.000 1.096 66 A CA -0.294 51.640 52.037 -0.172 0.000 0.822 66 A CB 0.048 19.006 19.000 -0.070 0.000 1.088 66 A HN 1.017 nan 8.150 nan 0.000 0.495 67 H N -0.809 118.105 119.070 -0.261 0.000 3.001 67 H HA 0.358 4.913 4.556 -0.001 0.000 0.334 67 H C 1.313 176.534 175.328 -0.179 0.000 1.034 67 H CA 1.583 57.486 56.048 -0.242 0.000 1.420 67 H CB 0.314 29.994 29.762 -0.137 0.000 1.405 67 H HN 1.487 nan 8.280 nan 0.000 0.593 68 G N 3.511 111.859 108.800 -0.753 0.000 2.175 68 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.244 68 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.244 68 G C -0.145 174.583 174.900 -0.288 0.000 0.982 68 G CA 0.182 44.985 45.100 -0.494 0.000 0.641 68 G HN 0.636 nan 8.290 nan 0.000 0.527 69 K N 0.224 120.443 120.400 -0.301 0.000 2.208 69 K HA 0.874 5.193 4.320 -0.001 0.000 0.247 69 K C -0.031 176.419 176.600 -0.250 0.000 0.953 69 K CA 0.061 56.215 56.287 -0.223 0.000 0.837 69 K CB 2.089 34.476 32.500 -0.187 0.000 1.131 69 K HN 0.779 nan 8.250 nan 0.000 0.431 70 A N 1.897 124.620 122.820 -0.161 0.000 2.374 70 A HA 0.688 5.008 4.320 -0.001 0.000 0.317 70 A C -0.826 176.714 177.584 -0.074 0.000 1.094 70 A CA -0.830 51.126 52.037 -0.136 0.000 0.765 70 A CB 0.692 19.630 19.000 -0.103 0.000 1.268 70 A HN 0.608 nan 8.150 nan 0.000 0.438 71 L N 0.033 121.231 121.223 -0.041 0.000 2.334 71 L HA 0.900 5.239 4.340 -0.001 0.000 0.275 71 L C -1.143 175.763 176.870 0.059 0.000 1.036 71 L CA -0.647 54.212 54.840 0.031 0.000 0.807 71 L CB 0.721 42.821 42.059 0.067 0.000 1.231 71 L HN 0.350 nan 8.230 nan 0.000 0.438 72 L N 3.885 125.163 121.223 0.092 0.000 2.322 72 L HA 0.620 4.959 4.340 -0.001 0.000 0.281 72 L C -0.627 176.365 176.870 0.204 0.000 1.014 72 L CA -0.117 54.781 54.840 0.097 0.000 0.815 72 L CB 1.126 43.212 42.059 0.045 0.000 1.247 72 L HN 0.712 nan 8.230 nan 0.000 0.421 73 Y N 2.898 123.201 120.300 0.006 0.000 2.625 73 Y HA 0.667 5.216 4.550 -0.001 0.000 0.338 73 Y C -0.818 175.061 175.900 -0.034 0.000 1.123 73 Y CA -1.148 56.961 58.100 0.016 0.000 1.046 73 Y CB 1.955 40.445 38.460 0.049 0.000 1.299 73 Y HN 0.795 nan 8.280 nan 0.000 0.464 74 N N 0.771 119.056 118.700 -0.691 0.000 2.825 74 N HA 0.793 5.532 4.740 -0.001 0.000 0.253 74 N C -1.450 173.706 175.510 -0.591 0.000 1.426 74 N CA -0.199 52.556 53.050 -0.491 0.000 0.851 74 N CB 1.768 40.089 38.487 -0.277 0.000 1.470 74 N HN 0.955 nan 8.380 nan 0.000 0.517 75 G N -1.253 107.371 108.800 -0.293 0.000 2.660 75 G HA2 0.640 4.599 3.960 -0.001 0.000 0.290 75 G HA3 0.640 4.599 3.960 -0.001 0.000 0.290 75 G C -2.096 172.758 174.900 -0.077 0.000 1.432 75 G CA -0.807 44.218 45.100 -0.124 0.000 0.807 75 G HN 0.959 nan 8.290 nan 0.000 0.485 76 Q N -0.994 118.764 119.800 -0.070 0.000 2.534 76 Q HA 0.509 4.849 4.340 -0.001 0.000 0.290 76 Q C -0.827 175.156 176.000 -0.029 0.000 0.991 76 Q CA -1.230 54.554 55.803 -0.032 0.000 0.783 76 Q CB 1.854 30.555 28.738 -0.062 0.000 1.470 76 Q HN 0.704 nan 8.270 nan 0.000 0.406 77 K N 1.182 121.596 120.400 0.024 0.000 2.276 77 K HA 0.192 4.511 4.320 -0.001 0.000 0.259 77 K C -0.324 176.253 176.600 -0.038 0.000 1.001 77 K CA -0.505 55.795 56.287 0.021 0.000 0.927 77 K CB 0.280 32.832 32.500 0.086 0.000 0.969 77 K HN 0.470 nan 8.250 nan 0.000 0.490 78 N N 1.950 120.613 118.700 -0.061 0.000 2.395 78 N HA -0.022 4.717 4.740 -0.001 0.000 0.246 78 N C -0.181 175.298 175.510 -0.052 0.000 1.246 78 N CA 0.096 53.099 53.050 -0.079 0.000 0.879 78 N CB 0.417 38.853 38.487 -0.085 0.000 1.098 78 N HN 0.411 nan 8.380 nan 0.000 0.444 79 R N 1.016 121.483 120.500 -0.054 0.000 2.643 79 R HA 0.385 4.724 4.340 -0.001 0.000 0.270 79 R C 1.078 177.360 176.300 -0.031 0.000 1.061 79 R CA -0.142 55.937 56.100 -0.036 0.000 1.107 79 R CB -0.575 29.702 30.300 -0.039 0.000 0.999 79 R HN 0.842 nan 8.270 nan 0.000 0.460 80 G N 2.231 111.021 108.800 -0.017 0.000 2.710 80 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.668 80 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.668 80 G C -2.561 172.328 174.900 -0.019 0.000 1.320 80 G CA -1.127 43.963 45.100 -0.016 0.000 0.860 80 G HN 0.446 nan 8.290 nan 0.000 0.538 81 P HA 0.394 nan 4.420 nan 0.000 0.244 81 P C -0.254 177.004 177.300 -0.069 0.000 1.723 81 P CA 0.123 63.208 63.100 -0.026 0.000 1.110 81 P CB 0.559 32.250 31.700 -0.014 0.000 1.972 82 V N 1.353 121.200 119.914 -0.112 0.000 2.680 82 V HA 0.703 4.823 4.120 -0.001 0.000 0.309 82 V C -0.056 175.806 176.094 -0.387 0.000 1.052 82 V CA -1.029 61.163 62.300 -0.180 0.000 0.908 82 V CB 2.082 33.825 31.823 -0.134 0.000 1.001 82 V HN 0.249 nan 8.190 nan 0.000 0.431 83 A N 4.303 126.822 122.820 -0.501 0.000 3.260 83 A HA 0.643 4.962 4.320 -0.001 0.000 0.268 83 A C 0.415 177.558 177.584 -0.736 0.000 1.491 83 A CA 0.278 51.671 52.037 -1.073 0.000 1.181 83 A CB -0.882 17.760 19.000 -0.597 0.000 1.137 83 A HN 1.131 nan 8.150 nan 0.000 0.642 84 T N -3.240 111.031 114.554 -0.471 0.000 2.916 84 T HA 0.783 5.132 4.350 -0.001 0.000 0.292 84 T C 0.420 175.164 174.700 0.074 0.000 1.055 84 T CA -0.098 61.930 62.100 -0.119 0.000 1.009 84 T CB 1.822 70.628 68.868 -0.104 0.000 1.118 84 T HN 0.471 nan 8.240 nan 0.000 0.497 85 G N -0.587 108.273 108.800 0.100 0.000 2.940 85 G HA2 0.635 4.595 3.960 -0.001 0.000 0.164 85 G HA3 0.635 4.595 3.960 -0.001 0.000 0.164 85 G C -1.101 173.872 174.900 0.122 0.000 1.326 85 G CA -0.592 44.598 45.100 0.150 0.000 1.020 85 G HN 1.044 nan 8.290 nan 0.000 0.586 86 V N -0.114 119.908 119.914 0.180 0.000 2.443 86 V HA 0.655 4.774 4.120 -0.001 0.000 0.293 86 V C -1.236 175.067 176.094 0.348 0.000 1.021 86 V CA -0.494 61.970 62.300 0.273 0.000 0.848 86 V CB 1.353 33.355 31.823 0.300 0.000 0.998 86 V HN 0.474 nan 8.190 nan 0.000 0.424 87 V N 6.200 126.243 119.914 0.214 0.000 2.612 87 V HA 0.985 5.104 4.120 -0.001 0.000 0.301 87 V C 0.304 176.142 176.094 -0.427 0.000 1.059 87 V CA 0.281 62.520 62.300 -0.101 0.000 0.886 87 V CB 1.409 33.089 31.823 -0.238 0.000 1.007 87 V HN 1.143 nan 8.190 nan 0.000 0.426 88 G N 2.529 110.680 108.800 -1.082 0.000 2.608 88 G HA2 0.675 4.634 3.960 -0.001 0.000 0.291 88 G HA3 0.675 4.634 3.960 -0.001 0.000 0.291 88 G C -2.075 172.234 174.900 -0.986 0.000 1.425 88 G CA -0.549 43.881 45.100 -1.117 0.000 0.787 88 G HN 0.560 nan 8.290 nan 0.000 0.484 89 V N 0.750 120.402 119.914 -0.436 0.000 2.531 89 V HA 0.485 4.604 4.120 -0.001 0.000 0.301 89 V C -0.251 175.805 176.094 -0.063 0.000 1.034 89 V CA -0.542 61.674 62.300 -0.141 0.000 0.865 89 V CB 1.479 33.326 31.823 0.040 0.000 0.995 89 V HN 0.624 nan 8.190 nan 0.000 0.424 90 I N 3.928 124.526 120.570 0.046 0.000 2.353 90 I HA 0.719 4.888 4.170 -0.001 0.000 0.293 90 I C 0.389 176.534 176.117 0.047 0.000 0.992 90 I CA -0.244 61.079 61.300 0.038 0.000 1.268 90 I CB 1.628 39.696 38.000 0.113 0.000 1.387 90 I HN 0.706 nan 8.210 nan 0.000 0.478 91 A N 6.611 129.414 122.820 -0.030 0.000 2.335 91 A HA 0.701 5.020 4.320 -0.001 0.000 0.304 91 A C -1.487 176.027 177.584 -0.116 0.000 1.118 91 A CA -0.328 51.689 52.037 -0.032 0.000 0.757 91 A CB 0.551 19.511 19.000 -0.068 0.000 1.188 91 A HN 0.578 nan 8.150 nan 0.000 0.460 92 Y N 1.432 121.647 120.300 -0.143 0.000 2.377 92 Y HA 0.483 5.032 4.550 -0.001 0.000 0.339 92 Y C 1.015 176.822 175.900 -0.155 0.000 1.011 92 Y CA -0.188 57.825 58.100 -0.145 0.000 1.093 92 Y CB 2.204 40.536 38.460 -0.213 0.000 1.201 92 Y HN 0.770 nan 8.280 nan 0.000 0.455 93 S N 3.840 119.559 115.700 0.032 0.000 2.584 93 S HA 0.686 5.155 4.470 -0.001 0.000 0.273 93 S C -0.424 174.218 174.600 0.070 0.000 1.311 93 S CA -0.801 57.408 58.200 0.016 0.000 1.034 93 S CB 0.809 64.013 63.200 0.006 0.000 0.939 93 S HN 0.636 nan 8.310 nan 0.000 0.513 94 M N 1.999 121.624 119.600 0.043 0.000 2.664 94 M HA 0.303 4.782 4.480 -0.001 0.000 0.314 94 M C 1.190 177.557 176.300 0.111 0.000 1.200 94 M CA -0.789 54.587 55.300 0.127 0.000 0.916 94 M CB 2.242 34.890 32.600 0.079 0.000 1.717 94 M HN 0.932 nan 8.290 nan 0.000 0.470 95 S N -0.657 115.132 115.700 0.147 0.000 2.500 95 S HA -0.139 4.330 4.470 -0.001 0.000 0.239 95 S C 0.870 175.513 174.600 0.071 0.000 0.989 95 S CA 1.354 59.613 58.200 0.098 0.000 0.951 95 S CB -0.634 62.623 63.200 0.095 0.000 0.759 95 S HN 0.816 nan 8.310 nan 0.000 0.523 96 D N 0.474 120.916 120.400 0.069 0.000 2.340 96 D HA 0.214 4.853 4.640 -0.001 0.000 0.220 96 D C 1.387 177.703 176.300 0.026 0.000 1.039 96 D CA 0.612 54.642 54.000 0.051 0.000 0.866 96 D CB -0.649 40.187 40.800 0.059 0.000 0.913 96 D HN 0.554 nan 8.370 nan 0.000 0.523 97 G N -0.174 108.636 108.800 0.018 0.000 2.175 97 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.244 97 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.244 97 G C 0.127 175.008 174.900 -0.031 0.000 0.982 97 G CA -0.035 45.067 45.100 0.003 0.000 0.641 97 G HN 0.417 nan 8.290 nan 0.000 0.527 98 N N -0.224 118.434 118.700 -0.070 0.000 2.671 98 N HA 0.712 5.451 4.740 -0.001 0.000 0.303 98 N C -0.535 174.914 175.510 -0.103 0.000 1.277 98 N CA 0.034 53.000 53.050 -0.140 0.000 0.933 98 N CB 1.007 39.291 38.487 -0.337 0.000 1.190 98 N HN 0.058 nan 8.380 nan 0.000 0.600 99 T N 0.925 115.419 114.554 -0.101 0.000 2.824 99 T HA 0.380 4.729 4.350 -0.001 0.000 0.282 99 T C -0.625 174.038 174.700 -0.062 0.000 0.993 99 T CA -0.459 61.610 62.100 -0.052 0.000 0.967 99 T CB 1.255 70.126 68.868 0.005 0.000 0.960 99 T HN 0.212 nan 8.240 nan 0.000 0.441 100 L N 3.877 125.012 121.223 -0.146 0.000 2.264 100 L HA 0.779 5.119 4.340 -0.001 0.000 0.289 100 L C -0.295 176.545 176.870 -0.050 0.000 1.044 100 L CA -0.162 54.563 54.840 -0.190 0.000 0.807 100 L CB 0.289 42.011 42.059 -0.562 0.000 1.192 100 L HN 0.757 nan 8.230 nan 0.000 0.425 101 A N 5.103 127.958 122.820 0.060 0.000 2.343 101 A HA 0.803 5.122 4.320 -0.001 0.000 0.316 101 A C -1.358 176.315 177.584 0.149 0.000 1.104 101 A CA -0.546 51.572 52.037 0.135 0.000 0.768 101 A CB 1.523 20.693 19.000 0.285 0.000 1.213 101 A HN 0.482 nan 8.150 nan 0.000 0.456 102 V N 3.436 123.449 119.914 0.166 0.000 2.483 102 V HA 0.394 4.514 4.120 -0.001 0.000 0.297 102 V C -0.582 175.667 176.094 0.259 0.000 1.027 102 V CA -0.452 61.993 62.300 0.243 0.000 0.855 102 V CB 1.326 33.301 31.823 0.253 0.000 0.995 102 V HN 0.883 nan 8.190 nan 0.000 0.424 103 L N 6.783 128.179 121.223 0.288 0.000 2.312 103 L HA 0.806 5.145 4.340 -0.001 0.000 0.281 103 L C -0.784 176.318 176.870 0.388 0.000 1.070 103 L CA 0.202 55.175 54.840 0.220 0.000 0.805 103 L CB 1.013 43.202 42.059 0.217 0.000 1.174 103 L HN 0.597 nan 8.230 nan 0.000 0.434 104 F N 1.929 122.057 119.950 0.297 0.000 2.556 104 F HA 0.771 5.298 4.527 -0.001 0.000 0.314 104 F C -0.503 175.472 175.800 0.292 0.000 1.106 104 F CA -0.920 57.273 58.000 0.322 0.000 0.911 104 F CB 1.600 40.755 39.000 0.257 0.000 1.190 104 F HN 0.431 nan 8.300 nan 0.000 0.448 105 S N 2.694 118.691 115.700 0.494 0.000 2.779 105 S HA 0.692 5.161 4.470 -0.001 0.000 0.293 105 S C -1.729 173.114 174.600 0.404 0.000 1.150 105 S CA -0.474 57.948 58.200 0.371 0.000 1.057 105 S CB 1.178 64.612 63.200 0.390 0.000 1.021 105 S HN 0.642 nan 8.310 nan 0.000 0.485 106 V N 7.865 127.981 119.914 0.337 0.000 2.325 106 V HA 0.489 4.608 4.120 -0.001 0.000 0.280 106 V C -2.260 173.935 176.094 0.169 0.000 1.016 106 V CA -1.716 60.761 62.300 0.294 0.000 0.818 106 V CB 1.228 33.234 31.823 0.306 0.000 1.019 106 V HN 0.657 nan 8.190 nan 0.000 0.434 107 P HA 0.253 nan 4.420 nan 0.000 0.278 107 P C 0.110 177.320 177.300 -0.149 0.000 1.258 107 P CA -0.296 62.779 63.100 -0.042 0.000 0.811 107 P CB 1.470 33.162 31.700 -0.014 0.000 1.063 108 Y N -0.012 120.222 120.300 -0.110 0.000 2.201 108 Y HA 0.009 4.558 4.550 -0.001 0.000 0.292 108 Y C 0.869 176.705 175.900 -0.107 0.000 1.119 108 Y CA 1.152 59.208 58.100 -0.074 0.000 1.127 108 Y CB 0.137 38.606 38.460 0.014 0.000 1.019 108 Y HN 0.218 nan 8.280 nan 0.000 0.514 109 D N -0.279 120.222 120.400 0.169 0.000 2.441 109 D HA 0.027 4.666 4.640 -0.001 0.000 0.221 109 D C -0.338 176.018 176.300 0.094 0.000 1.156 109 D CA -0.129 53.976 54.000 0.175 0.000 0.896 109 D CB 0.001 40.998 40.800 0.329 0.000 1.028 109 D HN 0.252 nan 8.370 nan 0.000 0.509 110 Y N 2.005 122.388 120.300 0.138 0.000 2.578 110 Y HA 0.003 4.552 4.550 -0.001 0.000 0.297 110 Y C 1.835 177.758 175.900 0.037 0.000 1.176 110 Y CA 0.088 58.251 58.100 0.104 0.000 1.315 110 Y CB -0.081 38.403 38.460 0.040 0.000 1.031 110 Y HN 0.372 nan 8.280 nan 0.000 0.524 111 N N -1.205 117.572 118.700 0.128 0.000 2.188 111 N HA -0.180 4.559 4.740 -0.001 0.000 0.184 111 N C 1.148 176.518 175.510 -0.235 0.000 1.018 111 N CA 1.491 54.506 53.050 -0.058 0.000 0.858 111 N CB -0.460 37.985 38.487 -0.070 0.000 0.989 111 N HN 0.441 nan 8.380 nan 0.000 0.426 112 W N -0.956 120.223 121.300 -0.200 0.000 2.735 112 W HA 0.227 4.886 4.660 -0.001 0.000 0.264 112 W C 0.056 176.364 176.519 -0.351 0.000 1.233 112 W CA -0.139 56.948 57.345 -0.430 0.000 1.408 112 W CB 0.127 29.047 29.460 -0.901 0.000 1.038 112 W HN -0.122 nan 8.180 nan 0.000 0.603 113 Y N -0.538 119.980 120.300 0.363 0.000 2.630 113 Y HA 0.662 5.211 4.550 -0.001 0.000 0.337 113 Y C 0.415 176.523 175.900 0.347 0.000 1.051 113 Y CA -2.069 56.239 58.100 0.347 0.000 1.121 113 Y CB 1.124 39.750 38.460 0.278 0.000 1.299 113 Y HN -0.496 nan 8.280 nan 0.000 0.498 114 S N -0.100 115.961 115.700 0.602 0.000 2.632 114 S HA 0.377 4.847 4.470 -0.001 0.000 0.289 114 S C -1.238 173.521 174.600 0.265 0.000 1.115 114 S CA -1.084 57.330 58.200 0.355 0.000 0.889 114 S CB 1.212 64.406 63.200 -0.011 0.000 1.116 114 S HN 0.514 nan 8.310 nan 0.000 0.486 115 N N 0.729 119.529 118.700 0.167 0.000 2.492 115 N HA 0.316 5.056 4.740 -0.001 0.000 0.262 115 N C -1.386 174.037 175.510 -0.146 0.000 1.202 115 N CA 0.463 53.608 53.050 0.158 0.000 0.926 115 N CB 0.071 38.663 38.487 0.176 0.000 1.078 115 N HN 0.478 nan 8.380 nan 0.000 0.454 116 W N 1.824 123.322 121.300 0.330 0.000 3.031 116 W HA 0.607 5.266 4.660 -0.001 0.000 0.337 116 W C -0.521 176.253 176.519 0.426 0.000 1.187 116 W CA -0.779 56.731 57.345 0.274 0.000 1.166 116 W CB 1.027 30.589 29.460 0.170 0.000 1.437 116 W HN 0.373 nan 8.180 nan 0.000 0.551 117 W N 1.490 123.063 121.300 0.455 0.000 3.042 117 W HA 0.711 5.370 4.660 -0.000 0.000 0.342 117 W C -1.755 174.971 176.519 0.346 0.000 1.240 117 W CA -0.983 56.591 57.345 0.381 0.000 1.166 117 W CB 1.563 31.228 29.460 0.343 0.000 1.469 117 W HN 0.404 nan 8.180 nan 0.000 0.579 118 N N -0.045 118.947 118.700 0.486 0.000 2.710 118 N HA 0.585 5.324 4.740 -0.001 0.000 0.257 118 N C -2.279 173.473 175.510 0.404 0.000 1.327 118 N CA -0.426 52.760 53.050 0.226 0.000 0.861 118 N CB 2.591 41.092 38.487 0.023 0.000 1.532 118 N HN 0.342 nan 8.380 nan 0.000 0.499 119 V N 2.344 122.457 119.914 0.331 0.000 2.686 119 V HA 0.695 4.814 4.120 -0.001 0.000 0.306 119 V C -0.541 175.646 176.094 0.154 0.000 1.065 119 V CA -0.713 61.762 62.300 0.293 0.000 0.894 119 V CB 1.854 33.912 31.823 0.392 0.000 1.004 119 V HN 0.562 nan 8.190 nan 0.000 0.424 120 R N 2.396 122.945 120.500 0.081 0.000 2.774 120 R HA 0.733 5.072 4.340 -0.001 0.000 0.272 120 R C -1.626 174.631 176.300 -0.073 0.000 1.000 120 R CA -0.758 55.317 56.100 -0.043 0.000 0.906 120 R CB 2.461 32.642 30.300 -0.199 0.000 1.227 120 R HN 0.438 nan 8.270 nan 0.000 0.468 121 V N 2.717 122.558 119.914 -0.121 0.000 2.417 121 V HA 0.427 4.546 4.120 -0.001 0.000 0.291 121 V C -0.938 175.010 176.094 -0.244 0.000 1.024 121 V CA -0.709 61.514 62.300 -0.129 0.000 0.861 121 V CB 1.187 32.961 31.823 -0.082 0.000 0.985 121 V HN 0.517 nan 8.190 nan 0.000 0.436 122 Y N 2.859 123.088 120.300 -0.119 0.000 2.361 122 Y HA 0.423 4.972 4.550 -0.001 0.000 0.332 122 Y C 0.554 176.338 175.900 -0.193 0.000 1.101 122 Y CA -0.561 57.484 58.100 -0.092 0.000 1.137 122 Y CB 1.291 39.715 38.460 -0.060 0.000 1.207 122 Y HN 0.495 nan 8.280 nan 0.000 0.463 123 K N 2.086 122.511 120.400 0.042 0.000 2.350 123 K HA 0.435 4.754 4.320 -0.001 0.000 0.279 123 K C 0.501 177.108 176.600 0.012 0.000 1.027 123 K CA 0.789 57.063 56.287 -0.022 0.000 0.969 123 K CB 0.062 32.626 32.500 0.106 0.000 0.954 123 K HN 0.960 nan 8.250 nan 0.000 0.474 124 G N 2.304 111.090 108.800 -0.024 0.000 2.725 124 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.220 124 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.220 124 G C -1.119 173.767 174.900 -0.023 0.000 1.357 124 G CA -0.569 44.524 45.100 -0.012 0.000 0.866 124 G HN 0.644 nan 8.290 nan 0.000 0.548 125 Q N 0.526 120.311 119.800 -0.024 0.000 2.430 125 Q HA 0.398 4.737 4.340 -0.001 0.000 0.245 125 Q C -0.250 175.715 176.000 -0.058 0.000 1.021 125 Q CA -0.139 55.642 55.803 -0.036 0.000 0.867 125 Q CB 0.962 29.685 28.738 -0.025 0.000 1.210 125 Q HN 0.402 nan 8.270 nan 0.000 0.487 126 K N 3.152 123.500 120.400 -0.087 0.000 2.339 126 K HA 0.381 4.700 4.320 -0.001 0.000 0.264 126 K C -0.325 176.184 176.600 -0.152 0.000 0.986 126 K CA -0.605 55.593 56.287 -0.149 0.000 0.866 126 K CB 1.869 34.207 32.500 -0.269 0.000 1.103 126 K HN 0.294 nan 8.250 nan 0.000 0.441 127 R N 1.012 121.436 120.500 -0.127 0.000 2.641 127 R HA 0.190 4.529 4.340 -0.001 0.000 0.269 127 R C 0.152 176.369 176.300 -0.139 0.000 1.074 127 R CA -0.331 55.703 56.100 -0.110 0.000 1.133 127 R CB 0.614 30.867 30.300 -0.079 0.000 1.029 127 R HN 0.617 nan 8.270 nan 0.000 0.488 128 A N 2.438 125.197 122.820 -0.103 0.000 2.440 128 A HA 0.217 4.536 4.320 -0.001 0.000 0.251 128 A C -0.367 177.125 177.584 -0.152 0.000 1.089 128 A CA -0.192 51.787 52.037 -0.097 0.000 0.779 128 A CB 0.124 19.115 19.000 -0.016 0.000 1.022 128 A HN 0.804 nan 8.150 nan 0.000 0.492 129 D N 0.329 120.531 120.400 -0.329 0.000 2.692 129 D HA 0.228 4.867 4.640 -0.001 0.000 0.303 129 D C 0.532 176.271 176.300 -0.934 0.000 1.278 129 D CA -0.538 53.028 54.000 -0.723 0.000 0.852 129 D CB 0.266 40.823 40.800 -0.404 0.000 1.375 129 D HN 0.242 nan 8.370 nan 0.000 0.453 130 Q N 0.311 119.440 119.800 -1.118 0.000 2.112 130 Q HA -0.218 4.121 4.340 -0.001 0.000 0.206 130 Q C 1.993 177.930 176.000 -0.105 0.000 0.987 130 Q CA 2.622 58.139 55.803 -0.476 0.000 0.858 130 Q CB -0.116 28.513 28.738 -0.182 0.000 0.905 130 Q HN 0.549 nan 8.270 nan 0.000 0.420 131 R N -0.734 119.678 120.500 -0.146 0.000 2.081 131 R HA -0.129 4.210 4.340 -0.001 0.000 0.235 131 R C 2.338 178.620 176.300 -0.031 0.000 1.131 131 R CA 1.654 57.720 56.100 -0.057 0.000 0.960 131 R CB -0.322 29.930 30.300 -0.081 0.000 0.856 131 R HN 0.512 nan 8.270 nan 0.000 0.436 132 M N -0.217 119.325 119.600 -0.096 0.000 2.175 132 M HA -0.194 4.285 4.480 -0.001 0.000 0.264 132 M C 1.916 178.251 176.300 0.059 0.000 1.063 132 M CA 1.583 56.845 55.300 -0.063 0.000 1.119 132 M CB -0.253 32.243 32.600 -0.173 0.000 1.377 132 M HN 0.267 nan 8.290 nan 0.000 0.415 133 Y N 1.352 121.630 120.300 -0.038 0.000 2.128 133 Y HA -0.260 4.289 4.550 -0.001 0.000 0.284 133 Y C 1.813 177.767 175.900 0.089 0.000 1.154 133 Y CA 2.379 60.497 58.100 0.029 0.000 1.149 133 Y CB -0.592 37.913 38.460 0.075 0.000 0.976 133 Y HN 0.358 nan 8.280 nan 0.000 0.505 134 E N 0.156 120.282 120.200 -0.123 0.000 2.085 134 E HA -0.241 4.108 4.350 -0.001 0.000 0.194 134 E C 2.087 178.700 176.600 0.021 0.000 0.994 134 E CA 1.687 58.054 56.400 -0.054 0.000 0.801 134 E CB -0.181 29.585 29.700 0.111 0.000 0.743 134 E HN 0.655 nan 8.360 nan 0.000 0.453 135 E N 0.544 120.819 120.200 0.125 0.000 2.038 135 E HA -0.198 4.151 4.350 -0.001 0.000 0.195 135 E C 2.169 178.809 176.600 0.066 0.000 1.000 135 E CA 1.024 57.548 56.400 0.206 0.000 0.803 135 E CB -0.104 29.719 29.700 0.205 0.000 0.750 135 E HN 0.244 nan 8.360 nan 0.000 0.448 136 L N -0.508 120.726 121.223 0.018 0.000 2.217 136 L HA -0.134 4.205 4.340 -0.001 0.000 0.211 136 L C 2.338 179.111 176.870 -0.163 0.000 1.107 136 L CA 0.757 55.581 54.840 -0.027 0.000 0.783 136 L CB -0.208 41.888 42.059 0.063 0.000 0.919 136 L HN 0.184 nan 8.230 nan 0.000 0.442 137 Y N -1.015 119.009 120.300 -0.460 0.000 2.301 137 Y HA -0.119 4.430 4.550 -0.001 0.000 0.295 137 Y C 2.185 177.602 175.900 -0.806 0.000 1.126 137 Y CA 1.188 58.861 58.100 -0.712 0.000 1.154 137 Y CB -0.051 37.744 38.460 -1.107 0.000 1.075 137 Y HN -0.039 nan 8.280 nan 0.000 0.534 138 Y N -1.565 118.414 120.300 -0.534 0.000 2.301 138 Y HA 0.008 4.558 4.550 -0.001 0.000 0.295 138 Y C 2.114 177.665 175.900 -0.581 0.000 1.119 138 Y CA 1.832 59.537 58.100 -0.659 0.000 1.162 138 Y CB -0.340 37.664 38.460 -0.759 0.000 1.046 138 Y HN 0.193 nan 8.280 nan 0.000 0.538 139 H N -1.476 117.543 119.070 -0.085 0.000 2.604 139 H HA 0.272 4.827 4.556 -0.001 0.000 0.273 139 H C 0.708 175.953 175.328 -0.138 0.000 0.971 139 H CA 0.219 56.214 56.048 -0.089 0.000 1.249 139 H CB 0.432 30.167 29.762 -0.045 0.000 1.449 139 H HN -0.050 nan 8.280 nan 0.000 0.512 140 R N 0.913 121.368 120.500 -0.074 0.000 2.997 140 R HA 0.208 4.547 4.340 -0.001 0.000 0.358 140 R C -0.464 175.689 176.300 -0.246 0.000 1.191 140 R CA -0.094 55.931 56.100 -0.125 0.000 1.113 140 R CB 0.700 30.950 30.300 -0.084 0.000 1.433 140 R HN 0.042 nan 8.270 nan 0.000 0.584 141 S N 2.098 117.618 115.700 -0.299 0.000 3.484 141 S HA -0.088 4.381 4.470 -0.001 0.000 0.384 141 S C -1.960 172.308 174.600 -0.553 0.000 0.932 141 S CA 0.083 58.052 58.200 -0.384 0.000 1.293 141 S CB -0.967 62.040 63.200 -0.322 0.000 0.919 141 S HN 0.437 nan 8.310 nan 0.000 0.540 142 P HA 0.295 nan 4.420 nan 0.000 0.270 142 P C 0.009 177.031 177.300 -0.465 0.000 1.223 142 P CA -0.280 62.525 63.100 -0.492 0.000 0.785 142 P CB 0.367 31.877 31.700 -0.318 0.000 0.923 143 F N 0.251 119.920 119.950 -0.467 0.000 2.384 143 F HA 0.376 4.903 4.527 -0.001 0.000 0.338 143 F C 1.752 177.332 175.800 -0.367 0.000 1.103 143 F CA -0.371 57.235 58.000 -0.656 0.000 1.157 143 F CB 0.519 38.699 39.000 -1.366 0.000 1.167 143 F HN 0.169 nan 8.300 nan 0.000 0.529 144 R N 0.704 121.061 120.500 -0.239 0.000 2.490 144 R HA 0.373 4.712 4.340 -0.001 0.000 0.280 144 R C 0.371 176.590 176.300 -0.135 0.000 1.077 144 R CA -0.333 55.406 56.100 -0.602 0.000 1.065 144 R CB 0.674 30.527 30.300 -0.745 0.000 1.003 144 R HN 0.905 nan 8.270 nan 0.000 0.470 145 G N 3.104 111.841 108.800 -0.105 0.000 2.778 145 G HA2 -0.027 3.932 3.960 -0.001 0.000 0.287 145 G HA3 -0.027 3.932 3.960 -0.001 0.000 0.287 145 G C -0.244 174.591 174.900 -0.108 0.000 0.747 145 G CA -0.313 44.807 45.100 0.034 0.000 1.961 145 G HN 0.789 nan 8.290 nan 0.000 0.539 146 D N 0.433 120.766 120.400 -0.112 0.000 2.538 146 D HA 0.005 4.645 4.640 -0.001 0.000 0.231 146 D C 0.728 176.905 176.300 -0.203 0.000 1.229 146 D CA -0.986 52.937 54.000 -0.129 0.000 0.828 146 D CB -0.637 40.132 40.800 -0.052 0.000 1.035 146 D HN 0.335 nan 8.370 nan 0.000 0.495 147 N N -0.200 118.259 118.700 -0.402 0.000 2.725 147 N HA -0.110 4.629 4.740 -0.001 0.000 0.249 147 N C 0.015 175.186 175.510 -0.565 0.000 1.103 147 N CA 1.155 53.893 53.050 -0.521 0.000 0.707 147 N CB -1.068 37.373 38.487 -0.076 0.000 1.043 147 N HN 0.542 nan 8.380 nan 0.000 0.553 148 G N -0.827 107.511 108.800 -0.770 0.000 2.563 148 G HA2 0.520 4.479 3.960 -0.001 0.000 0.302 148 G HA3 0.520 4.479 3.960 -0.001 0.000 0.302 148 G C -0.906 173.570 174.900 -0.707 0.000 1.301 148 G CA -0.696 44.096 45.100 -0.512 0.000 0.965 148 G HN 0.207 nan 8.290 nan 0.000 0.480 149 W N 0.986 122.132 121.300 -0.257 0.000 2.238 149 W HA 0.463 5.122 4.660 -0.002 0.000 0.321 149 W C 0.288 176.515 176.519 -0.487 0.000 1.293 149 W CA 0.043 57.298 57.345 -0.149 0.000 1.204 149 W CB 0.839 30.321 29.460 0.036 0.000 1.167 149 W HN 0.289 nan 8.180 nan 0.000 0.553 150 H N 1.737 120.960 119.070 0.254 0.000 2.679 150 H HA 0.435 4.990 4.556 -0.001 0.000 0.360 150 H C -0.767 174.520 175.328 -0.069 0.000 1.105 150 H CA -0.759 55.217 56.048 -0.120 0.000 1.196 150 H CB 2.077 31.308 29.762 -0.886 0.000 1.636 150 H HN 0.175 nan 8.280 nan 0.000 0.531 151 S N 2.121 117.876 115.700 0.091 0.000 2.536 151 S HA 0.625 5.095 4.470 -0.001 0.000 0.298 151 S C -0.203 174.518 174.600 0.202 0.000 1.083 151 S CA -0.851 57.442 58.200 0.154 0.000 0.995 151 S CB 2.420 65.701 63.200 0.135 0.000 1.058 151 S HN 0.632 nan 8.310 nan 0.000 0.488 152 R N 1.011 121.660 120.500 0.249 0.000 2.561 152 R HA 0.496 4.835 4.340 -0.001 0.000 0.266 152 R C -0.231 176.188 176.300 0.199 0.000 1.091 152 R CA -0.615 55.642 56.100 0.262 0.000 0.927 152 R CB 0.976 31.518 30.300 0.404 0.000 1.240 152 R HN 0.820 nan 8.270 nan 0.000 0.449 153 G N 2.637 111.523 108.800 0.143 0.000 2.491 153 G HA2 0.256 4.215 3.960 -0.001 0.000 0.242 153 G HA3 0.256 4.215 3.960 -0.001 0.000 0.242 153 G C 0.426 175.395 174.900 0.114 0.000 1.266 153 G CA -0.487 44.681 45.100 0.114 0.000 0.844 153 G HN 0.553 nan 8.290 nan 0.000 0.571 154 L N 1.536 122.832 121.223 0.121 0.000 2.731 154 L HA 0.328 4.667 4.340 -0.001 0.000 0.240 154 L C 1.525 178.482 176.870 0.146 0.000 1.120 154 L CA 0.498 55.418 54.840 0.133 0.000 0.913 154 L CB -0.484 41.673 42.059 0.163 0.000 1.213 154 L HN 1.013 nan 8.230 nan 0.000 0.515 155 G N -0.636 108.206 108.800 0.070 0.000 2.782 155 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.228 155 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.228 155 G C -0.117 174.828 174.900 0.076 0.000 1.372 155 G CA -0.160 44.900 45.100 -0.067 0.000 0.862 155 G HN 0.259 nan 8.290 nan 0.000 0.547 156 Y N -1.608 118.706 120.300 0.023 0.000 3.978 156 Y HA -0.108 4.441 4.550 -0.001 0.000 0.219 156 Y C 2.379 178.306 175.900 0.045 0.000 1.153 156 Y CA 2.253 60.372 58.100 0.032 0.000 1.718 156 Y CB -1.662 36.818 38.460 0.033 0.000 1.541 156 Y HN 2.718 nan 8.280 nan 0.000 0.640 157 G N -0.955 107.912 108.800 0.112 0.000 2.148 157 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.254 157 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.254 157 G C -0.042 174.930 174.900 0.120 0.000 0.981 157 G CA 0.349 45.508 45.100 0.098 0.000 0.670 157 G HN 0.509 nan 8.290 nan 0.000 0.528 158 L N -0.531 120.783 121.223 0.150 0.000 2.319 158 L HA 0.818 5.157 4.340 -0.001 0.000 0.267 158 L C 0.335 177.296 176.870 0.152 0.000 1.011 158 L CA -1.083 53.855 54.840 0.164 0.000 0.818 158 L CB 2.176 44.352 42.059 0.196 0.000 1.316 158 L HN 0.361 nan 8.230 nan 0.000 0.432 159 K N -0.215 120.283 120.400 0.163 0.000 2.512 159 K HA 0.738 5.058 4.320 -0.001 0.000 0.263 159 K C -1.234 175.491 176.600 0.208 0.000 0.966 159 K CA -0.695 55.693 56.287 0.168 0.000 0.851 159 K CB 2.196 34.780 32.500 0.139 0.000 1.395 159 K HN 0.567 nan 8.250 nan 0.000 0.440 160 S N 0.982 116.826 115.700 0.239 0.000 2.532 160 S HA 0.581 5.051 4.470 -0.001 0.000 0.301 160 S C -0.750 174.040 174.600 0.317 0.000 1.083 160 S CA -0.955 57.425 58.200 0.301 0.000 1.025 160 S CB 1.594 65.014 63.200 0.367 0.000 1.056 160 S HN 0.791 nan 8.310 nan 0.000 0.494 161 R N 0.888 121.599 120.500 0.352 0.000 2.538 161 R HA 0.662 5.002 4.340 -0.001 0.000 0.292 161 R C -0.593 176.010 176.300 0.505 0.000 1.008 161 R CA -0.396 55.938 56.100 0.390 0.000 0.896 161 R CB 1.484 31.934 30.300 0.251 0.000 1.187 161 R HN 1.014 nan 8.270 nan 0.000 0.440 162 G N 2.378 111.498 108.800 0.534 0.000 2.690 162 G HA2 0.606 4.565 3.960 -0.001 0.000 0.291 162 G HA3 0.606 4.565 3.960 -0.001 0.000 0.291 162 G C -2.226 172.608 174.900 -0.111 0.000 1.403 162 G CA -0.510 44.596 45.100 0.011 0.000 0.864 162 G HN 0.407 nan 8.290 nan 0.000 0.480 163 F N 0.840 120.330 119.950 -0.767 0.000 2.581 163 F HA 0.820 5.347 4.527 -0.001 0.000 0.311 163 F C -0.615 174.810 175.800 -0.626 0.000 1.113 163 F CA -1.133 56.350 58.000 -0.861 0.000 0.935 163 F CB 2.397 40.386 39.000 -1.686 0.000 1.232 163 F HN 0.523 nan 8.300 nan 0.000 0.445 164 M N 6.832 126.086 119.600 -0.577 0.000 2.378 164 M HA 0.334 4.813 4.480 -0.001 0.000 0.289 164 M C -1.418 174.735 176.300 -0.245 0.000 1.136 164 M CA -0.670 54.495 55.300 -0.225 0.000 0.917 164 M CB 1.603 34.141 32.600 -0.102 0.000 1.669 164 M HN 0.777 nan 8.290 nan 0.000 0.461 165 N N 1.725 120.432 118.700 0.011 0.000 2.366 165 N HA 0.248 4.987 4.740 -0.001 0.000 0.277 165 N C 0.108 175.612 175.510 -0.009 0.000 1.275 165 N CA 0.062 53.123 53.050 0.018 0.000 0.964 165 N CB 0.624 39.189 38.487 0.130 0.000 1.167 165 N HN 0.701 nan 8.380 nan 0.000 0.568 166 S N -2.773 112.902 115.700 -0.042 0.000 2.523 166 S HA 0.110 4.579 4.470 -0.001 0.000 0.217 166 S C 0.723 175.219 174.600 -0.173 0.000 0.996 166 S CA -0.227 57.917 58.200 -0.093 0.000 0.921 166 S CB -0.564 62.555 63.200 -0.135 0.000 0.829 166 S HN 0.799 nan 8.310 nan 0.000 0.495 167 S N 0.289 115.918 115.700 -0.118 0.000 2.730 167 S HA 0.693 5.162 4.470 -0.001 0.000 0.284 167 S C 1.282 175.894 174.600 0.020 0.000 1.153 167 S CA -0.112 57.969 58.200 -0.198 0.000 0.995 167 S CB 0.782 63.898 63.200 -0.140 0.000 1.058 167 S HN 0.258 nan 8.310 nan 0.000 0.552 168 G N -1.028 107.806 108.800 0.057 0.000 2.650 168 G HA2 0.064 4.023 3.960 -0.001 0.000 0.214 168 G HA3 0.064 4.023 3.960 -0.001 0.000 0.214 168 G C 0.386 175.444 174.900 0.264 0.000 1.136 168 G CA 0.082 45.337 45.100 0.260 0.000 0.789 168 G HN 0.868 nan 8.290 nan 0.000 0.536 169 H N 0.677 119.800 119.070 0.087 0.000 2.821 169 H HA 0.532 5.088 4.556 -0.001 0.000 0.262 169 H C 0.117 175.484 175.328 0.065 0.000 1.402 169 H CA -0.788 55.297 56.048 0.062 0.000 1.293 169 H CB 0.845 30.631 29.762 0.040 0.000 1.533 169 H HN 0.245 nan 8.280 nan 0.000 0.528 170 A N 4.113 127.046 122.820 0.188 0.000 2.310 170 A HA 0.511 4.830 4.320 -0.001 0.000 0.299 170 A C -0.132 177.504 177.584 0.088 0.000 1.147 170 A CA -0.508 51.614 52.037 0.143 0.000 0.818 170 A CB 0.539 19.639 19.000 0.167 0.000 1.096 170 A HN 0.645 nan 8.150 nan 0.000 0.495 171 I N 2.239 122.866 120.570 0.095 0.000 2.436 171 I HA 0.330 4.499 4.170 -0.001 0.000 0.289 171 I C -1.163 174.979 176.117 0.042 0.000 1.010 171 I CA -0.649 60.687 61.300 0.061 0.000 1.098 171 I CB 1.887 39.950 38.000 0.105 0.000 1.266 171 I HN 0.536 nan 8.210 nan 0.000 0.434 172 L N 7.320 128.531 121.223 -0.020 0.000 2.372 172 L HA 0.478 4.817 4.340 -0.001 0.000 0.273 172 L C -0.665 176.133 176.870 -0.120 0.000 0.989 172 L CA -0.040 54.734 54.840 -0.110 0.000 0.841 172 L CB 1.458 43.469 42.059 -0.080 0.000 1.225 172 L HN 0.582 nan 8.230 nan 0.000 0.414 173 E N 5.552 125.658 120.200 -0.156 0.000 2.165 173 E HA 0.573 4.922 4.350 -0.001 0.000 0.266 173 E C -1.450 175.093 176.600 -0.095 0.000 0.889 173 E CA -0.508 55.840 56.400 -0.088 0.000 0.756 173 E CB 1.194 30.908 29.700 0.024 0.000 1.131 173 E HN 0.699 nan 8.360 nan 0.000 0.411 174 I N 3.837 124.337 120.570 -0.117 0.000 2.545 174 I HA 0.324 4.493 4.170 -0.001 0.000 0.292 174 I C -0.602 175.433 176.117 -0.136 0.000 1.040 174 I CA -0.839 60.443 61.300 -0.029 0.000 1.068 174 I CB 1.863 39.866 38.000 0.005 0.000 1.251 174 I HN 0.485 nan 8.210 nan 0.000 0.424 175 H N 5.208 124.396 119.070 0.197 0.000 2.589 175 H HA 0.425 4.980 4.556 -0.002 0.000 0.335 175 H C -1.108 174.341 175.328 0.202 0.000 1.019 175 H CA -0.640 55.509 56.048 0.169 0.000 1.213 175 H CB 2.482 32.315 29.762 0.117 0.000 1.472 175 H HN 0.179 nan 8.280 nan 0.000 0.508 176 V N 4.211 124.316 119.914 0.317 0.000 2.370 176 V HA 0.257 4.376 4.120 -0.001 0.000 0.279 176 V C 0.573 176.833 176.094 0.277 0.000 1.029 176 V CA -0.427 62.072 62.300 0.332 0.000 0.870 176 V CB 1.353 33.460 31.823 0.472 0.000 0.984 176 V HN 0.914 nan 8.190 nan 0.000 0.451 177 T N 2.019 116.710 114.554 0.229 0.000 2.858 177 T HA 0.596 4.945 4.350 -0.001 0.000 0.285 177 T C -0.482 174.318 174.700 0.167 0.000 1.052 177 T CA -1.123 61.087 62.100 0.182 0.000 1.009 177 T CB 1.684 70.632 68.868 0.133 0.000 1.241 177 T HN 0.418 nan 8.240 nan 0.000 0.542 178 K N 0.768 121.249 120.400 0.135 0.000 2.298 178 K HA 0.598 4.918 4.320 -0.001 0.000 0.280 178 K C 0.599 177.254 176.600 0.091 0.000 1.032 178 K CA -0.613 55.739 56.287 0.109 0.000 0.958 178 K CB 0.923 33.471 32.500 0.080 0.000 0.978 178 K HN 0.782 nan 8.250 nan 0.000 0.472 179 A N 0.000 122.872 122.820 0.087 0.000 2.254 179 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 179 A CA 0.000 52.081 52.037 0.073 0.000 0.836 179 A CB 0.000 19.042 19.000 0.069 0.000 0.831 179 A HN 0.000 nan 8.150 nan 0.000 0.486