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 2w8f_1_D DATA FIRST_RESID 1 DATA SEQUENCE QANLMRLKSD LFNRSPMYPG PTKDDPLTVT LGFTLQDIVK VDSSTNEVDL DATA SEQUENCE VYYEQQRWKL NSLMWDPNEY GNITDFRTSA ADIWTPDITA YSSTRPVQVL DATA SEQUENCE SPQIAVVTHD GSVMFIPAQR LSFMcDPTGV DSEEGVTcAV KFGSWVYSGF DATA SEQUENCE EIDLKTDTDQ VDLSSYYASS KYEILSATQT RQVQHYSCCP EPYIDVNLVV DATA SEQUENCE KFRER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.977 176.000 -0.039 0.000 1.003 1 Q CA 0.000 55.786 55.803 -0.029 0.000 1.022 1 Q CB 0.000 28.725 28.738 -0.022 0.000 1.108 2 A N 2.584 125.388 122.820 -0.026 0.000 1.881 2 A HA -0.280 4.040 4.320 0.001 0.000 0.219 2 A C 1.931 179.497 177.584 -0.031 0.000 1.215 2 A CA 2.356 54.377 52.037 -0.026 0.000 0.648 2 A CB -0.960 18.029 19.000 -0.018 0.000 0.832 2 A HN 0.519 nan 8.150 nan 0.000 0.455 3 N N -0.597 118.090 118.700 -0.021 0.000 2.142 3 N HA -0.116 4.624 4.740 0.001 0.000 0.186 3 N C 1.652 177.124 175.510 -0.063 0.000 1.023 3 N CA 1.543 54.593 53.050 -0.000 0.000 0.852 3 N CB -0.516 37.990 38.487 0.031 0.000 0.998 3 N HN 0.430 nan 8.380 nan 0.000 0.424 4 L N 1.267 122.416 121.223 -0.123 0.000 2.093 4 L HA 0.016 4.357 4.340 0.001 0.000 0.208 4 L C 2.198 178.881 176.870 -0.311 0.000 1.085 4 L CA 1.278 55.960 54.840 -0.263 0.000 0.755 4 L CB -0.530 41.407 42.059 -0.202 0.000 0.904 4 L HN 0.087 nan 8.230 nan 0.000 0.435 5 M N -1.054 118.436 119.600 -0.184 0.000 2.080 5 M HA -0.262 4.219 4.480 0.001 0.000 0.260 5 M C 2.513 178.713 176.300 -0.168 0.000 1.068 5 M CA 1.931 57.138 55.300 -0.156 0.000 1.109 5 M CB -0.408 32.140 32.600 -0.087 0.000 1.342 5 M HN 0.223 nan 8.290 nan 0.000 0.405 6 R N 0.358 120.786 120.500 -0.119 0.000 2.081 6 R HA -0.186 4.154 4.340 0.001 0.000 0.235 6 R C 2.155 178.359 176.300 -0.159 0.000 1.131 6 R CA 1.391 57.450 56.100 -0.068 0.000 0.960 6 R CB -0.364 29.955 30.300 0.032 0.000 0.856 6 R HN 0.250 nan 8.270 nan 0.000 0.436 7 L N 1.497 122.504 121.223 -0.360 0.000 2.012 7 L HA -0.179 4.161 4.340 0.001 0.000 0.210 7 L C 1.765 178.139 176.870 -0.827 0.000 1.073 7 L CA 1.925 56.234 54.840 -0.884 0.000 0.748 7 L CB -0.364 40.906 42.059 -1.315 0.000 0.891 7 L HN 0.029 nan 8.230 nan 0.000 0.431 8 K N -1.082 118.863 120.400 -0.759 0.000 2.097 8 K HA -0.151 4.169 4.320 0.001 0.000 0.206 8 K C 2.354 178.704 176.600 -0.417 0.000 1.049 8 K CA 1.428 57.286 56.287 -0.715 0.000 0.933 8 K CB -0.333 31.901 32.500 -0.444 0.000 0.717 8 K HN 0.395 nan 8.250 nan 0.000 0.442 9 S N 1.220 116.767 115.700 -0.254 0.000 2.356 9 S HA -0.173 4.298 4.470 0.001 0.000 0.223 9 S C 1.388 175.915 174.600 -0.120 0.000 1.032 9 S CA 1.690 59.820 58.200 -0.117 0.000 1.005 9 S CB -0.270 62.885 63.200 -0.075 0.000 0.867 9 S HN 0.202 nan 8.310 nan 0.000 0.449 10 D N 1.141 121.442 120.400 -0.164 0.000 2.149 10 D HA -0.058 4.583 4.640 0.001 0.000 0.198 10 D C 1.876 178.087 176.300 -0.149 0.000 0.990 10 D CA 0.954 54.888 54.000 -0.110 0.000 0.839 10 D CB -0.330 40.440 40.800 -0.051 0.000 0.948 10 D HN 0.393 nan 8.370 nan 0.000 0.460 11 L N -1.035 119.979 121.223 -0.348 0.000 2.131 11 L HA -0.039 4.301 4.340 0.001 0.000 0.206 11 L C 1.607 178.403 176.870 -0.123 0.000 1.087 11 L CA 0.647 55.262 54.840 -0.375 0.000 0.767 11 L CB -0.034 41.535 42.059 -0.818 0.000 0.917 11 L HN -0.027 nan 8.230 nan 0.000 0.441 12 F N -1.229 118.717 119.950 -0.007 0.000 2.712 12 F HA 0.147 4.674 4.527 0.001 0.000 0.297 12 F C 1.891 177.703 175.800 0.020 0.000 1.114 12 F CA -0.082 57.931 58.000 0.022 0.000 1.305 12 F CB -0.336 38.671 39.000 0.011 0.000 1.086 12 F HN 0.014 nan 8.300 nan 0.000 0.599 13 N N -0.174 118.628 118.700 0.170 0.000 2.510 13 N HA 0.075 4.815 4.740 0.001 0.000 0.186 13 N C 1.738 177.292 175.510 0.073 0.000 1.051 13 N CA 0.414 53.527 53.050 0.105 0.000 0.877 13 N CB -0.040 38.487 38.487 0.066 0.000 1.183 13 N HN 0.112 nan 8.380 nan 0.000 0.443 14 R N 0.371 120.905 120.500 0.056 0.000 2.193 14 R HA 0.215 4.556 4.340 0.001 0.000 0.213 14 R C 0.038 176.375 176.300 0.061 0.000 1.055 14 R CA 0.506 56.634 56.100 0.047 0.000 0.995 14 R CB 0.081 30.400 30.300 0.031 0.000 0.893 14 R HN -0.008 nan 8.270 nan 0.000 0.459 15 S N 1.301 117.052 115.700 0.085 0.000 2.509 15 S HA 0.397 4.868 4.470 0.001 0.000 0.297 15 S C -2.314 172.358 174.600 0.119 0.000 1.118 15 S CA -1.359 56.902 58.200 0.101 0.000 1.074 15 S CB 2.036 65.307 63.200 0.119 0.000 1.038 15 S HN -0.065 nan 8.310 nan 0.000 0.498 16 P HA 0.123 nan 4.420 nan 0.000 0.270 16 P C -0.124 177.259 177.300 0.140 0.000 1.223 16 P CA -0.398 62.764 63.100 0.102 0.000 0.785 16 P CB 0.386 32.133 31.700 0.077 0.000 0.923 17 M N 1.779 121.461 119.600 0.137 0.000 2.250 17 M HA 0.045 4.526 4.480 0.001 0.000 0.325 17 M C -0.136 176.283 176.300 0.198 0.000 1.084 17 M CA -0.246 55.165 55.300 0.185 0.000 1.161 17 M CB 0.106 32.804 32.600 0.164 0.000 1.481 17 M HN 0.321 nan 8.290 nan 0.000 0.449 18 Y N 6.375 126.743 120.300 0.112 0.000 2.632 18 Y HA 0.162 4.713 4.550 0.001 0.000 0.329 18 Y C -1.759 174.130 175.900 -0.019 0.000 1.174 18 Y CA -1.553 56.558 58.100 0.017 0.000 1.469 18 Y CB 0.324 38.776 38.460 -0.013 0.000 1.242 18 Y HN 0.440 nan 8.280 nan 0.000 0.540 19 P HA 0.218 nan 4.420 nan 0.000 0.255 19 P C 0.055 177.010 177.300 -0.575 0.000 1.301 19 P CA 0.963 63.831 63.100 -0.387 0.000 0.817 19 P CB -0.115 31.441 31.700 -0.239 0.000 1.259 20 G N 1.455 109.384 108.800 -1.452 0.000 2.712 20 G HA2 -0.095 3.865 3.960 0.001 0.000 0.686 20 G HA3 -0.095 3.865 3.960 0.001 0.000 0.686 20 G C -3.150 171.220 174.900 -0.883 0.000 1.321 20 G CA -0.859 43.539 45.100 -1.170 0.000 0.813 20 G HN 0.077 nan 8.290 nan 0.000 0.599 21 P HA 0.475 nan 4.420 nan 0.000 0.274 21 P C 0.377 177.616 177.300 -0.101 0.000 1.237 21 P CA 0.354 63.281 63.100 -0.288 0.000 0.793 21 P CB 1.234 32.754 31.700 -0.300 0.000 0.977 22 T N -2.906 111.623 114.554 -0.041 0.000 2.910 22 T HA 0.356 4.706 4.350 0.001 0.000 0.287 22 T C 1.262 175.977 174.700 0.025 0.000 1.050 22 T CA -0.815 61.298 62.100 0.022 0.000 1.011 22 T CB 1.511 70.378 68.868 -0.002 0.000 1.195 22 T HN 0.436 nan 8.240 nan 0.000 0.540 23 K N 0.097 120.516 120.400 0.032 0.000 2.097 23 K HA -0.110 4.210 4.320 0.001 0.000 0.206 23 K C 0.835 177.398 176.600 -0.061 0.000 1.049 23 K CA 1.477 57.760 56.287 -0.008 0.000 0.933 23 K CB -0.386 32.082 32.500 -0.053 0.000 0.717 23 K HN 0.422 nan 8.250 nan 0.000 0.442 24 D N 0.912 121.281 120.400 -0.051 0.000 2.378 24 D HA -0.036 4.605 4.640 0.001 0.000 0.227 24 D C -0.245 176.035 176.300 -0.032 0.000 1.012 24 D CA 0.848 54.818 54.000 -0.051 0.000 0.905 24 D CB 0.163 40.939 40.800 -0.040 0.000 0.895 24 D HN 0.223 nan 8.370 nan 0.000 0.532 25 D N -0.243 120.144 120.400 -0.022 0.000 3.285 25 D HA 0.121 4.762 4.640 0.001 0.000 0.273 25 D C -2.610 173.684 176.300 -0.010 0.000 1.295 25 D CA -1.126 52.867 54.000 -0.012 0.000 0.762 25 D CB 1.478 42.275 40.800 -0.006 0.000 1.379 25 D HN -0.006 nan 8.370 nan 0.000 0.612 26 P HA 0.433 nan 4.420 nan 0.000 0.279 26 P C -0.556 176.736 177.300 -0.013 0.000 1.276 26 P CA -0.716 62.382 63.100 -0.005 0.000 0.801 26 P CB 1.747 33.462 31.700 0.025 0.000 1.127 27 L N -0.800 120.410 121.223 -0.022 0.000 2.422 27 L HA 0.451 4.792 4.340 0.001 0.000 0.264 27 L C -0.729 176.157 176.870 0.027 0.000 0.984 27 L CA -0.312 54.520 54.840 -0.012 0.000 0.819 27 L CB 2.266 44.281 42.059 -0.073 0.000 1.330 27 L HN 0.261 nan 8.230 nan 0.000 0.410 28 T N 2.938 117.529 114.554 0.061 0.000 2.767 28 T HA 0.498 4.849 4.350 0.001 0.000 0.284 28 T C -0.549 174.237 174.700 0.142 0.000 0.973 28 T CA -0.308 61.841 62.100 0.082 0.000 0.996 28 T CB 1.447 70.354 68.868 0.065 0.000 0.927 28 T HN 0.231 nan 8.240 nan 0.000 0.456 29 V N 3.973 123.970 119.914 0.138 0.000 2.417 29 V HA 0.434 4.555 4.120 0.001 0.000 0.291 29 V C 0.333 176.510 176.094 0.139 0.000 1.024 29 V CA -0.733 61.682 62.300 0.192 0.000 0.861 29 V CB 1.881 33.797 31.823 0.154 0.000 0.985 29 V HN 0.938 nan 8.190 nan 0.000 0.436 30 T N 6.355 120.996 114.554 0.144 0.000 2.767 30 T HA 0.643 4.994 4.350 0.001 0.000 0.284 30 T C -0.612 174.109 174.700 0.036 0.000 0.973 30 T CA -0.252 61.892 62.100 0.073 0.000 0.996 30 T CB 1.208 70.107 68.868 0.051 0.000 0.927 30 T HN 0.284 nan 8.240 nan 0.000 0.456 31 L N 2.752 123.964 121.223 -0.018 0.000 2.346 31 L HA 0.846 5.187 4.340 0.001 0.000 0.274 31 L C 0.155 176.910 176.870 -0.192 0.000 1.007 31 L CA 0.039 54.797 54.840 -0.137 0.000 0.818 31 L CB 1.840 43.836 42.059 -0.105 0.000 1.284 31 L HN 0.843 nan 8.230 nan 0.000 0.424 32 G N 2.490 111.063 108.800 -0.380 0.000 2.753 32 G HA2 0.558 4.518 3.960 0.001 0.000 0.297 32 G HA3 0.558 4.518 3.960 0.001 0.000 0.297 32 G C -1.895 172.721 174.900 -0.474 0.000 1.430 32 G CA -0.358 44.575 45.100 -0.278 0.000 1.040 32 G HN 0.214 nan 8.290 nan 0.000 0.530 33 F N 0.795 120.679 119.950 -0.110 0.000 2.458 33 F HA 0.552 5.079 4.527 0.001 0.000 0.336 33 F C 0.611 176.378 175.800 -0.054 0.000 1.114 33 F CA -0.588 57.334 58.000 -0.130 0.000 0.987 33 F CB 2.914 41.751 39.000 -0.272 0.000 1.130 33 F HN 0.223 nan 8.300 nan 0.000 0.458 34 T N 4.966 119.605 114.554 0.143 0.000 2.801 34 T HA 0.333 4.683 4.350 0.001 0.000 0.306 34 T C -0.751 173.944 174.700 -0.008 0.000 1.020 34 T CA -0.389 61.743 62.100 0.053 0.000 0.948 34 T CB 0.511 69.405 68.868 0.043 0.000 0.962 34 T HN 0.317 nan 8.240 nan 0.000 0.465 35 L N 4.125 125.382 121.223 0.057 0.000 2.278 35 L HA 0.367 4.708 4.340 0.001 0.000 0.287 35 L C 1.181 178.135 176.870 0.140 0.000 1.072 35 L CA 0.342 55.253 54.840 0.118 0.000 0.819 35 L CB 1.020 43.153 42.059 0.123 0.000 1.176 35 L HN 0.659 nan 8.230 nan 0.000 0.435 36 Q N 2.035 121.835 119.800 -0.000 0.000 2.304 36 Q HA 0.130 4.470 4.340 0.001 0.000 0.204 36 Q C -0.571 175.260 176.000 -0.282 0.000 0.936 36 Q CA 0.557 56.267 55.803 -0.156 0.000 0.878 36 Q CB 0.610 29.165 28.738 -0.306 0.000 0.983 36 Q HN 0.797 nan 8.270 nan 0.000 0.516 37 D N -1.136 119.173 120.400 -0.151 0.000 2.787 37 D HA 0.239 4.880 4.640 0.001 0.000 0.215 37 D C -1.593 174.753 176.300 0.077 0.000 1.246 37 D CA -0.413 53.457 54.000 -0.218 0.000 0.798 37 D CB 1.297 42.005 40.800 -0.155 0.000 1.649 37 D HN 0.098 nan 8.370 nan 0.000 0.507 38 I N 3.924 124.606 120.570 0.186 0.000 2.301 38 I HA 0.167 4.338 4.170 0.001 0.000 0.292 38 I C 1.332 177.554 176.117 0.175 0.000 1.046 38 I CA -0.540 60.816 61.300 0.093 0.000 1.282 38 I CB 1.497 39.416 38.000 -0.135 0.000 1.409 38 I HN 0.289 nan 8.210 nan 0.000 0.484 39 V N 5.338 125.318 119.914 0.111 0.000 2.379 39 V HA 0.016 4.137 4.120 0.001 0.000 0.243 39 V C 0.862 177.072 176.094 0.193 0.000 1.035 39 V CA 1.264 63.642 62.300 0.130 0.000 1.035 39 V CB -0.284 31.577 31.823 0.063 0.000 0.673 39 V HN 0.661 nan 8.190 nan 0.000 0.457 40 K N -0.630 119.852 120.400 0.136 0.000 2.508 40 K HA 0.654 4.974 4.320 0.001 0.000 0.260 40 K C -2.037 174.592 176.600 0.048 0.000 0.949 40 K CA -0.408 55.959 56.287 0.134 0.000 0.834 40 K CB 2.867 35.410 32.500 0.072 0.000 1.365 40 K HN -0.034 nan 8.250 nan 0.000 0.437 41 V N 1.863 121.822 119.914 0.075 0.000 2.789 41 V HA 0.318 4.438 4.120 0.001 0.000 0.311 41 V C -1.434 174.678 176.094 0.030 0.000 1.073 41 V CA -0.741 61.554 62.300 -0.008 0.000 0.921 41 V CB 2.031 33.826 31.823 -0.047 0.000 1.009 41 V HN 0.797 nan 8.190 nan 0.000 0.426 42 D N 1.961 122.355 120.400 -0.009 0.000 2.440 42 D HA 0.327 4.967 4.640 0.001 0.000 0.252 42 D C 0.791 177.085 176.300 -0.011 0.000 1.180 42 D CA -0.228 53.772 54.000 -0.001 0.000 0.894 42 D CB 2.042 42.836 40.800 -0.011 0.000 1.111 42 D HN 0.387 nan 8.370 nan 0.000 0.544 43 S N 1.124 116.827 115.700 0.005 0.000 2.442 43 S HA -0.128 4.342 4.470 0.001 0.000 0.236 43 S C 1.703 176.297 174.600 -0.009 0.000 1.007 43 S CA 1.124 59.322 58.200 -0.003 0.000 0.965 43 S CB 0.064 63.268 63.200 0.008 0.000 0.773 43 S HN 0.599 nan 8.310 nan 0.000 0.504 44 S N 0.382 116.078 115.700 -0.006 0.000 2.556 44 S HA 0.088 4.559 4.470 0.001 0.000 0.216 44 S C 1.272 175.866 174.600 -0.011 0.000 0.970 44 S CA 0.572 58.768 58.200 -0.006 0.000 0.912 44 S CB 0.015 63.214 63.200 -0.000 0.000 0.790 44 S HN 0.563 nan 8.310 nan 0.000 0.504 45 T N -2.803 111.739 114.554 -0.019 0.000 3.046 45 T HA 0.268 4.618 4.350 0.001 0.000 0.270 45 T C 0.065 174.742 174.700 -0.039 0.000 0.920 45 T CA -0.018 62.067 62.100 -0.024 0.000 0.874 45 T CB -0.379 68.476 68.868 -0.022 0.000 1.214 45 T HN 0.196 nan 8.240 nan 0.000 0.536 46 N N 2.293 120.963 118.700 -0.049 0.000 2.756 46 N HA -0.119 4.622 4.740 0.001 0.000 0.248 46 N C -0.892 174.543 175.510 -0.124 0.000 1.062 46 N CA 0.928 53.932 53.050 -0.077 0.000 0.696 46 N CB -1.308 37.142 38.487 -0.062 0.000 0.946 46 N HN 0.780 nan 8.380 nan 0.000 0.548 47 E N -0.591 119.534 120.200 -0.126 0.000 2.207 47 E HA 0.698 5.048 4.350 0.001 0.000 0.270 47 E C -0.273 176.194 176.600 -0.222 0.000 0.927 47 E CA -0.923 55.369 56.400 -0.179 0.000 0.799 47 E CB 2.367 32.011 29.700 -0.093 0.000 1.172 47 E HN -0.060 nan 8.360 nan 0.000 0.404 48 V N 1.747 121.431 119.914 -0.383 0.000 2.962 48 V HA 0.272 4.393 4.120 0.001 0.000 0.313 48 V C -1.228 174.788 176.094 -0.130 0.000 1.099 48 V CA -0.911 61.214 62.300 -0.292 0.000 0.971 48 V CB 2.375 33.954 31.823 -0.407 0.000 1.028 48 V HN 0.631 nan 8.190 nan 0.000 0.430 49 D N 3.345 123.743 120.400 -0.003 0.000 2.344 49 D HA 0.638 5.278 4.640 0.001 0.000 0.239 49 D C -0.696 175.688 176.300 0.141 0.000 1.064 49 D CA -0.058 54.005 54.000 0.105 0.000 0.829 49 D CB 1.690 42.529 40.800 0.064 0.000 1.129 49 D HN 0.272 nan 8.370 nan 0.000 0.506 50 L N 1.146 122.513 121.223 0.240 0.000 2.334 50 L HA 0.642 4.983 4.340 0.001 0.000 0.273 50 L C -0.402 176.560 176.870 0.153 0.000 1.013 50 L CA -1.272 53.701 54.840 0.222 0.000 0.816 50 L CB 1.913 44.169 42.059 0.329 0.000 1.278 50 L HN -0.015 nan 8.230 nan 0.000 0.431 51 V N 2.566 122.529 119.914 0.082 0.000 2.417 51 V HA 0.517 4.638 4.120 0.001 0.000 0.291 51 V C -0.920 175.160 176.094 -0.023 0.000 1.024 51 V CA -0.511 61.752 62.300 -0.062 0.000 0.861 51 V CB 1.133 32.908 31.823 -0.080 0.000 0.985 51 V HN 0.680 nan 8.190 nan 0.000 0.436 52 Y N 3.284 123.570 120.300 -0.023 0.000 2.638 52 Y HA 0.792 5.343 4.550 0.001 0.000 0.335 52 Y C -1.798 174.124 175.900 0.036 0.000 1.155 52 Y CA -1.898 56.155 58.100 -0.079 0.000 1.046 52 Y CB 1.128 39.614 38.460 0.043 0.000 1.303 52 Y HN 0.410 nan 8.280 nan 0.000 0.460 53 Y N 0.760 121.188 120.300 0.212 0.000 2.342 53 Y HA 0.468 5.019 4.550 0.001 0.000 0.334 53 Y C -0.037 175.931 175.900 0.114 0.000 1.067 53 Y CA -1.917 56.224 58.100 0.069 0.000 1.128 53 Y CB 1.646 40.099 38.460 -0.012 0.000 1.200 53 Y HN 0.728 nan 8.280 nan 0.000 0.464 54 E N 3.134 123.410 120.200 0.128 0.000 2.102 54 E HA 0.170 4.520 4.350 0.001 0.000 0.263 54 E C -0.988 175.442 176.600 -0.283 0.000 0.894 54 E CA -0.637 55.607 56.400 -0.261 0.000 0.746 54 E CB 0.799 30.379 29.700 -0.200 0.000 1.129 54 E HN 0.740 nan 8.360 nan 0.000 0.416 55 Q N 3.787 123.408 119.800 -0.299 0.000 2.296 55 Q HA 0.096 4.437 4.340 0.001 0.000 0.262 55 Q C -0.930 174.982 176.000 -0.145 0.000 0.981 55 Q CA 0.097 55.789 55.803 -0.185 0.000 0.905 55 Q CB 0.829 29.492 28.738 -0.126 0.000 1.186 55 Q HN 0.546 nan 8.270 nan 0.000 0.399 56 Q N 3.854 123.652 119.800 -0.003 0.000 2.330 56 Q HA 0.506 4.846 4.340 0.001 0.000 0.269 56 Q C -1.130 175.026 176.000 0.260 0.000 1.022 56 Q CA -0.547 55.374 55.803 0.197 0.000 0.796 56 Q CB 2.340 31.325 28.738 0.412 0.000 1.271 56 Q HN 0.477 nan 8.270 nan 0.000 0.450 57 R N 2.114 122.774 120.500 0.266 0.000 2.628 57 R HA 0.632 4.973 4.340 0.001 0.000 0.288 57 R C -1.385 175.135 176.300 0.367 0.000 0.980 57 R CA -0.600 55.582 56.100 0.136 0.000 0.891 57 R CB 1.744 32.050 30.300 0.010 0.000 1.188 57 R HN 0.723 nan 8.270 nan 0.000 0.450 58 W N 0.816 122.137 121.300 0.035 0.000 2.961 58 W HA 0.589 5.249 4.660 0.001 0.000 0.368 58 W C -1.770 174.737 176.519 -0.019 0.000 1.213 58 W CA -1.064 56.297 57.345 0.027 0.000 1.173 58 W CB 1.107 30.625 29.460 0.097 0.000 1.487 58 W HN 0.277 nan 8.180 nan 0.000 0.585 59 K N 1.629 122.104 120.400 0.124 0.000 2.507 59 K HA 0.630 4.950 4.320 0.001 0.000 0.251 59 K C -1.911 174.675 176.600 -0.024 0.000 0.943 59 K CA -0.604 55.653 56.287 -0.051 0.000 0.794 59 K CB 1.587 34.047 32.500 -0.067 0.000 1.188 59 K HN 0.700 nan 8.250 nan 0.000 0.428 60 L N 4.067 125.238 121.223 -0.087 0.000 2.362 60 L HA 0.339 4.679 4.340 0.001 0.000 0.275 60 L C 0.758 177.566 176.870 -0.103 0.000 0.998 60 L CA -1.030 53.719 54.840 -0.150 0.000 0.820 60 L CB 1.712 43.627 42.059 -0.240 0.000 1.270 60 L HN 0.699 nan 8.230 nan 0.000 0.415 61 N N 0.743 119.389 118.700 -0.089 0.000 2.094 61 N HA -0.174 4.567 4.740 0.001 0.000 0.191 61 N C 1.718 177.227 175.510 -0.002 0.000 1.023 61 N CA 1.775 54.801 53.050 -0.040 0.000 0.857 61 N CB -0.101 38.373 38.487 -0.022 0.000 1.013 61 N HN 0.708 nan 8.380 nan 0.000 0.426 62 S N -0.247 115.453 115.700 0.000 0.000 2.547 62 S HA 0.027 4.497 4.470 0.001 0.000 0.235 62 S C 1.448 176.104 174.600 0.094 0.000 0.980 62 S CA 0.436 58.671 58.200 0.058 0.000 0.941 62 S CB -0.259 62.993 63.200 0.087 0.000 0.763 62 S HN 0.261 nan 8.310 nan 0.000 0.532 63 L N 0.148 121.422 121.223 0.084 0.000 2.818 63 L HA 0.428 4.769 4.340 0.001 0.000 0.243 63 L C 0.339 177.349 176.870 0.234 0.000 1.185 63 L CA -0.140 54.801 54.840 0.169 0.000 0.988 63 L CB -0.080 42.069 42.059 0.151 0.000 1.292 63 L HN 0.283 nan 8.230 nan 0.000 0.519 64 M N 0.205 119.891 119.600 0.143 0.000 2.342 64 M HA 0.325 4.805 4.480 0.001 0.000 0.332 64 M C -0.936 175.537 176.300 0.289 0.000 1.166 64 M CA -0.189 55.158 55.300 0.078 0.000 1.086 64 M CB 1.283 33.878 32.600 -0.009 0.000 1.541 64 M HN 0.123 nan 8.290 nan 0.000 0.462 65 W N 0.702 122.043 121.300 0.068 0.000 3.213 65 W HA 0.477 5.137 4.660 0.001 0.000 0.318 65 W C -1.847 174.780 176.519 0.180 0.000 1.248 65 W CA -0.988 56.427 57.345 0.117 0.000 1.187 65 W CB 0.432 29.903 29.460 0.019 0.000 1.403 65 W HN 0.400 nan 8.180 nan 0.000 0.556 66 D N 3.121 123.751 120.400 0.384 0.000 2.339 66 D HA 0.297 4.938 4.640 0.001 0.000 0.241 66 D C -1.406 175.120 176.300 0.377 0.000 1.183 66 D CA -2.365 51.772 54.000 0.229 0.000 0.859 66 D CB 1.794 42.689 40.800 0.159 0.000 1.067 66 D HN 0.077 nan 8.370 nan 0.000 0.484 67 P HA -0.150 nan 4.420 nan 0.000 0.217 67 P C 1.027 178.452 177.300 0.207 0.000 1.148 67 P CA 0.797 64.060 63.100 0.272 0.000 0.834 67 P CB 0.298 31.969 31.700 -0.049 0.000 0.783 68 N N -0.404 118.355 118.700 0.098 0.000 2.205 68 N HA -0.170 4.570 4.740 0.001 0.000 0.186 68 N C 1.422 176.937 175.510 0.008 0.000 1.015 68 N CA 1.129 54.204 53.050 0.041 0.000 0.862 68 N CB -0.451 38.043 38.487 0.012 0.000 0.986 68 N HN 0.363 nan 8.380 nan 0.000 0.429 69 E N -1.160 119.043 120.200 0.005 0.000 2.502 69 E HA -0.023 4.328 4.350 0.001 0.000 0.194 69 E C -0.345 175.917 176.600 -0.564 0.000 1.062 69 E CA 0.224 56.464 56.400 -0.268 0.000 0.867 69 E CB 0.246 29.742 29.700 -0.340 0.000 0.888 69 E HN 0.408 nan 8.360 nan 0.000 0.510 70 Y N -0.587 119.742 120.300 0.047 0.000 2.624 70 Y HA 0.277 4.827 4.550 0.001 0.000 0.302 70 Y C 0.622 176.528 175.900 0.010 0.000 0.939 70 Y CA -0.537 57.557 58.100 -0.008 0.000 1.116 70 Y CB 1.164 39.573 38.460 -0.085 0.000 1.173 70 Y HN -0.025 nan 8.280 nan 0.000 0.631 71 G N 1.788 110.635 108.800 0.079 0.000 2.395 71 G HA2 -0.385 3.576 3.960 0.001 0.000 0.300 71 G HA3 -0.385 3.576 3.960 0.001 0.000 0.300 71 G C 0.385 175.334 174.900 0.081 0.000 0.998 71 G CA 0.771 45.906 45.100 0.058 0.000 1.046 71 G HN 0.716 nan 8.290 nan 0.000 0.513 72 N N -2.124 116.634 118.700 0.097 0.000 2.708 72 N HA -0.193 4.547 4.740 0.001 0.000 0.249 72 N C 0.558 176.140 175.510 0.120 0.000 1.097 72 N CA 1.538 54.638 53.050 0.082 0.000 0.710 72 N CB -1.059 37.449 38.487 0.035 0.000 1.032 72 N HN 0.755 nan 8.380 nan 0.000 0.551 73 I N 1.165 121.861 120.570 0.209 0.000 2.452 73 I HA -0.015 4.156 4.170 0.001 0.000 0.287 73 I C 1.957 178.326 176.117 0.420 0.000 1.079 73 I CA 0.232 61.692 61.300 0.267 0.000 1.387 73 I CB 0.902 39.032 38.000 0.216 0.000 1.404 73 I HN 0.178 nan 8.210 nan 0.000 0.522 74 T N 0.900 115.624 114.554 0.284 0.000 3.044 74 T HA 0.135 4.486 4.350 0.001 0.000 0.255 74 T C 0.034 174.971 174.700 0.393 0.000 1.073 74 T CA 0.226 62.452 62.100 0.211 0.000 1.125 74 T CB -0.123 68.794 68.868 0.081 0.000 0.908 74 T HN 0.715 nan 8.240 nan 0.000 0.480 75 D N 0.138 120.809 120.400 0.452 0.000 2.653 75 D HA 0.536 5.177 4.640 0.001 0.000 0.258 75 D C -0.957 175.574 176.300 0.385 0.000 1.252 75 D CA -1.116 53.133 54.000 0.415 0.000 0.777 75 D CB 0.712 41.600 40.800 0.147 0.000 1.339 75 D HN 0.341 nan 8.370 nan 0.000 0.422 76 F N -2.204 117.854 119.950 0.180 0.000 2.685 76 F HA 0.843 5.371 4.527 0.001 0.000 0.315 76 F C -1.306 174.535 175.800 0.067 0.000 1.126 76 F CA -1.320 56.721 58.000 0.069 0.000 0.950 76 F CB 1.389 40.372 39.000 -0.029 0.000 1.360 76 F HN 0.222 nan 8.300 nan 0.000 0.469 77 R N 0.632 121.292 120.500 0.267 0.000 2.460 77 R HA 0.758 5.098 4.340 0.001 0.000 0.303 77 R C -0.960 175.517 176.300 0.295 0.000 0.968 77 R CA -0.608 55.581 56.100 0.148 0.000 0.889 77 R CB 1.835 32.197 30.300 0.104 0.000 1.123 77 R HN 0.920 nan 8.270 nan 0.000 0.455 78 T N 0.087 114.758 114.554 0.196 0.000 2.889 78 T HA 0.272 4.622 4.350 0.001 0.000 0.315 78 T C -0.946 173.807 174.700 0.088 0.000 1.291 78 T CA -0.589 61.647 62.100 0.225 0.000 1.028 78 T CB 1.228 70.356 68.868 0.433 0.000 1.235 78 T HN 0.521 nan 8.240 nan 0.000 0.491 79 S N 2.141 117.869 115.700 0.047 0.000 2.563 79 S HA 0.286 4.756 4.470 0.001 0.000 0.294 79 S C 1.713 176.271 174.600 -0.070 0.000 1.279 79 S CA 0.297 58.494 58.200 -0.005 0.000 1.069 79 S CB 0.172 63.360 63.200 -0.019 0.000 0.828 79 S HN 0.954 nan 8.310 nan 0.000 0.497 80 A N 4.686 127.446 122.820 -0.099 0.000 2.131 80 A HA 0.113 4.433 4.320 0.001 0.000 0.220 80 A C 2.252 179.718 177.584 -0.196 0.000 1.158 80 A CA 1.626 53.517 52.037 -0.244 0.000 0.665 80 A CB -1.051 17.677 19.000 -0.454 0.000 0.795 80 A HN 1.303 nan 8.150 nan 0.000 0.460 81 A N -0.470 122.271 122.820 -0.133 0.000 2.119 81 A HA -0.007 4.314 4.320 0.001 0.000 0.216 81 A C 1.452 178.950 177.584 -0.143 0.000 1.152 81 A CA 1.327 53.295 52.037 -0.114 0.000 0.708 81 A CB -0.278 18.677 19.000 -0.075 0.000 0.805 81 A HN 0.392 nan 8.150 nan 0.000 0.460 82 D N -0.126 120.146 120.400 -0.213 0.000 2.317 82 D HA 0.087 4.727 4.640 0.001 0.000 0.211 82 D C 0.833 176.870 176.300 -0.437 0.000 0.966 82 D CA 0.881 54.640 54.000 -0.402 0.000 0.876 82 D CB -0.004 40.432 40.800 -0.607 0.000 0.927 82 D HN 0.727 nan 8.370 nan 0.000 0.519 83 I N -4.758 115.689 120.570 -0.204 0.000 3.002 83 I HA 0.465 4.636 4.170 0.001 0.000 0.310 83 I C -0.613 175.590 176.117 0.143 0.000 1.087 83 I CA -1.539 59.766 61.300 0.010 0.000 1.017 83 I CB 1.693 39.762 38.000 0.114 0.000 1.226 83 I HN -0.232 nan 8.210 nan 0.000 0.443 84 W N 3.964 125.339 121.300 0.125 0.000 2.193 84 W HA 0.465 5.125 4.660 0.001 0.000 0.338 84 W C -0.248 176.311 176.519 0.065 0.000 1.310 84 W CA 0.840 58.260 57.345 0.125 0.000 1.243 84 W CB 0.827 30.464 29.460 0.296 0.000 1.165 84 W HN 0.779 nan 8.180 nan 0.000 0.566 85 T N 4.535 118.553 114.554 -0.893 0.000 2.906 85 T HA 0.571 4.922 4.350 0.001 0.000 0.295 85 T C -2.658 170.866 174.700 -1.961 0.000 1.061 85 T CA -2.199 59.232 62.100 -1.115 0.000 1.000 85 T CB 1.735 70.254 68.868 -0.581 0.000 1.103 85 T HN 0.309 nan 8.240 nan 0.000 0.486 86 P HA 0.244 nan 4.420 nan 0.000 0.275 86 P C -0.424 176.634 177.300 -0.404 0.000 1.228 86 P CA -0.245 62.265 63.100 -0.982 0.000 0.786 86 P CB 0.553 31.950 31.700 -0.504 0.000 0.927 87 D N 2.426 122.764 120.400 -0.103 0.000 3.085 87 D HA 0.063 4.704 4.640 0.001 0.000 0.243 87 D C 0.201 176.609 176.300 0.180 0.000 1.232 87 D CA -0.278 53.759 54.000 0.061 0.000 0.913 87 D CB -0.575 40.335 40.800 0.183 0.000 1.108 87 D HN 0.075 nan 8.370 nan 0.000 0.468 88 I N 1.263 121.916 120.570 0.138 0.000 2.533 88 I HA 0.138 4.308 4.170 0.001 0.000 0.284 88 I C 0.551 176.838 176.117 0.283 0.000 1.109 88 I CA 0.155 61.589 61.300 0.223 0.000 1.412 88 I CB 0.268 38.370 38.000 0.170 0.000 1.396 88 I HN 0.023 nan 8.210 nan 0.000 0.543 89 T N 4.654 119.424 114.554 0.360 0.000 2.912 89 T HA 0.600 4.950 4.350 0.001 0.000 0.299 89 T C -0.044 174.798 174.700 0.236 0.000 1.052 89 T CA -0.656 61.639 62.100 0.325 0.000 0.996 89 T CB 2.006 71.082 68.868 0.345 0.000 1.070 89 T HN 0.680 nan 8.240 nan 0.000 0.465 90 A N 1.541 124.402 122.820 0.068 0.000 2.492 90 A HA 0.375 4.696 4.320 0.001 0.000 0.254 90 A C 0.339 177.954 177.584 0.052 0.000 1.091 90 A CA -0.050 51.760 52.037 -0.378 0.000 0.768 90 A CB -0.195 18.584 19.000 -0.369 0.000 1.028 90 A HN 0.880 nan 8.150 nan 0.000 0.498 91 Y N 1.537 121.770 120.300 -0.112 0.000 2.561 91 Y HA 0.016 4.567 4.550 0.001 0.000 0.291 91 Y C 1.693 177.634 175.900 0.069 0.000 1.141 91 Y CA 0.815 58.971 58.100 0.094 0.000 1.303 91 Y CB -0.149 38.352 38.460 0.068 0.000 1.015 91 Y HN 0.735 nan 8.280 nan 0.000 0.547 92 S N -1.612 114.173 115.700 0.140 0.000 2.901 92 S HA 0.225 4.695 4.470 0.001 0.000 0.248 92 S C 0.144 174.826 174.600 0.136 0.000 1.021 92 S CA -0.538 57.741 58.200 0.132 0.000 1.090 92 S CB -0.475 62.805 63.200 0.134 0.000 1.039 92 S HN 0.142 nan 8.310 nan 0.000 0.514 93 S N 1.314 117.076 115.700 0.103 0.000 2.593 93 S HA 0.425 4.896 4.470 0.001 0.000 0.269 93 S C 1.009 175.660 174.600 0.085 0.000 1.334 93 S CA 0.326 58.597 58.200 0.118 0.000 1.015 93 S CB 0.969 64.219 63.200 0.083 0.000 0.912 93 S HN 0.639 nan 8.310 nan 0.000 0.541 94 T N -1.442 113.159 114.554 0.078 0.000 3.003 94 T HA 0.388 4.739 4.350 0.001 0.000 0.261 94 T C 0.430 175.147 174.700 0.029 0.000 1.003 94 T CA -0.522 61.602 62.100 0.041 0.000 0.917 94 T CB -0.003 68.880 68.868 0.024 0.000 1.084 94 T HN 0.526 nan 8.240 nan 0.000 0.522 95 R N 1.384 121.907 120.500 0.039 0.000 2.808 95 R HA 0.565 4.906 4.340 0.001 0.000 0.272 95 R C -3.223 173.091 176.300 0.024 0.000 0.995 95 R CA -2.244 53.871 56.100 0.025 0.000 0.917 95 R CB 0.641 30.958 30.300 0.029 0.000 1.217 95 R HN 0.071 nan 8.270 nan 0.000 0.471 96 P HA 0.062 nan 4.420 nan 0.000 0.268 96 P C -0.114 177.200 177.300 0.024 0.000 1.204 96 P CA -0.306 62.796 63.100 0.003 0.000 0.768 96 P CB 0.418 32.113 31.700 -0.009 0.000 0.842 97 V N 4.022 123.959 119.914 0.038 0.000 2.694 97 V HA -0.076 4.044 4.120 0.001 0.000 0.306 97 V C 0.808 176.916 176.094 0.025 0.000 1.054 97 V CA 0.543 62.876 62.300 0.055 0.000 1.161 97 V CB -0.164 31.715 31.823 0.093 0.000 0.916 97 V HN 0.515 nan 8.190 nan 0.000 0.490 98 Q N 2.997 122.803 119.800 0.009 0.000 2.290 98 Q HA 0.426 4.766 4.340 0.001 0.000 0.259 98 Q C -0.866 175.119 176.000 -0.026 0.000 0.941 98 Q CA -0.620 55.179 55.803 -0.007 0.000 0.912 98 Q CB 1.981 30.712 28.738 -0.011 0.000 1.244 98 Q HN 0.617 nan 8.270 nan 0.000 0.441 99 V N 5.091 124.996 119.914 -0.016 0.000 2.455 99 V HA 0.036 4.156 4.120 0.001 0.000 0.273 99 V C 0.945 177.021 176.094 -0.031 0.000 1.045 99 V CA 0.204 62.490 62.300 -0.024 0.000 0.976 99 V CB 0.494 32.318 31.823 0.003 0.000 0.993 99 V HN 0.797 nan 8.190 nan 0.000 0.475 100 L N 3.849 125.043 121.223 -0.049 0.000 2.607 100 L HA 0.210 4.551 4.340 0.001 0.000 0.228 100 L C 0.849 177.693 176.870 -0.043 0.000 1.123 100 L CA 0.272 55.087 54.840 -0.042 0.000 0.890 100 L CB 0.135 42.169 42.059 -0.042 0.000 1.103 100 L HN 0.802 nan 8.230 nan 0.000 0.468 101 S N -1.721 113.948 115.700 -0.052 0.000 2.569 101 S HA 0.660 5.131 4.470 0.001 0.000 0.280 101 S C -2.797 171.786 174.600 -0.028 0.000 1.111 101 S CA -1.488 56.674 58.200 -0.063 0.000 0.887 101 S CB 1.705 64.829 63.200 -0.125 0.000 1.095 101 S HN -0.235 nan 8.310 nan 0.000 0.476 102 P HA 0.123 nan 4.420 nan 0.000 0.265 102 P C -0.730 176.613 177.300 0.072 0.000 1.187 102 P CA 0.034 63.146 63.100 0.021 0.000 0.766 102 P CB 0.223 31.931 31.700 0.013 0.000 0.820 103 Q N 2.808 122.679 119.800 0.117 0.000 2.835 103 Q HA 0.329 4.669 4.340 0.001 0.000 0.235 103 Q C -0.192 175.935 176.000 0.213 0.000 1.313 103 Q CA 0.288 56.241 55.803 0.250 0.000 1.053 103 Q CB -0.170 28.675 28.738 0.178 0.000 1.443 103 Q HN 0.470 nan 8.270 nan 0.000 0.576 104 I N 0.410 121.142 120.570 0.270 0.000 2.582 104 I HA 0.630 4.801 4.170 0.001 0.000 0.292 104 I C -0.463 175.793 176.117 0.231 0.000 1.066 104 I CA -1.040 60.358 61.300 0.163 0.000 1.053 104 I CB 2.155 40.211 38.000 0.093 0.000 1.241 104 I HN 0.253 nan 8.210 nan 0.000 0.421 105 A N 5.252 128.143 122.820 0.119 0.000 2.330 105 A HA 0.880 5.200 4.320 0.001 0.000 0.329 105 A C -0.936 176.631 177.584 -0.028 0.000 1.135 105 A CA -0.596 51.496 52.037 0.091 0.000 0.817 105 A CB 1.672 20.656 19.000 -0.027 0.000 1.269 105 A HN 0.409 nan 8.150 nan 0.000 0.469 106 V N 1.437 121.298 119.914 -0.088 0.000 2.370 106 V HA 0.440 4.560 4.120 0.001 0.000 0.283 106 V C -0.481 175.451 176.094 -0.269 0.000 1.023 106 V CA -0.402 61.802 62.300 -0.161 0.000 0.857 106 V CB 1.257 33.017 31.823 -0.105 0.000 0.985 106 V HN 0.604 nan 8.190 nan 0.000 0.443 107 V N 4.252 123.906 119.914 -0.434 0.000 2.417 107 V HA 0.534 4.655 4.120 0.001 0.000 0.291 107 V C 0.276 176.246 176.094 -0.207 0.000 1.024 107 V CA -0.274 61.772 62.300 -0.424 0.000 0.861 107 V CB 1.992 33.422 31.823 -0.656 0.000 0.985 107 V HN 0.930 nan 8.190 nan 0.000 0.436 108 T N 2.267 116.720 114.554 -0.169 0.000 2.918 108 T HA 0.310 4.660 4.350 0.001 0.000 0.286 108 T C 1.137 175.448 174.700 -0.649 0.000 1.026 108 T CA -0.106 61.862 62.100 -0.219 0.000 1.031 108 T CB 1.241 69.969 68.868 -0.234 0.000 1.046 108 T HN 0.986 nan 8.240 nan 0.000 0.479 109 H N 0.885 119.295 119.070 -1.099 0.000 2.460 109 H HA -0.116 4.440 4.556 0.001 0.000 0.297 109 H C 1.439 176.229 175.328 -0.895 0.000 1.103 109 H CA 1.957 56.893 56.048 -1.854 0.000 1.292 109 H CB -0.117 28.772 29.762 -1.455 0.000 1.376 109 H HN 0.561 nan 8.280 nan 0.000 0.531 110 D N -0.286 119.469 120.400 -1.076 0.000 2.349 110 D HA 0.050 4.690 4.640 0.001 0.000 0.224 110 D C 1.696 177.762 176.300 -0.390 0.000 1.029 110 D CA 0.656 54.251 54.000 -0.675 0.000 0.879 110 D CB -0.364 40.059 40.800 -0.628 0.000 0.906 110 D HN 0.707 nan 8.370 nan 0.000 0.528 111 G N -0.501 108.082 108.800 -0.363 0.000 2.176 111 G HA2 -0.247 3.713 3.960 0.001 0.000 0.232 111 G HA3 -0.247 3.713 3.960 0.001 0.000 0.232 111 G C 0.236 175.000 174.900 -0.226 0.000 0.986 111 G CA 0.117 45.095 45.100 -0.204 0.000 0.643 111 G HN 0.396 nan 8.290 nan 0.000 0.522 112 S N -0.210 115.320 115.700 -0.284 0.000 2.549 112 S HA 0.532 5.002 4.470 0.001 0.000 0.279 112 S C 0.398 174.766 174.600 -0.386 0.000 1.321 112 S CA -0.022 57.991 58.200 -0.311 0.000 1.054 112 S CB 2.037 65.075 63.200 -0.271 0.000 0.899 112 S HN 0.738 nan 8.310 nan 0.000 0.497 113 V N 4.401 123.949 119.914 -0.610 0.000 2.604 113 V HA 0.540 4.661 4.120 0.001 0.000 0.305 113 V C -0.305 175.357 176.094 -0.719 0.000 1.043 113 V CA -0.667 61.176 62.300 -0.760 0.000 0.888 113 V CB 1.720 32.782 31.823 -1.268 0.000 0.995 113 V HN 0.904 nan 8.190 nan 0.000 0.429 114 M N 5.556 124.902 119.600 -0.423 0.000 2.259 114 M HA 0.682 5.162 4.480 0.001 0.000 0.304 114 M C -2.201 174.078 176.300 -0.036 0.000 1.019 114 M CA -0.467 54.693 55.300 -0.233 0.000 0.922 114 M CB 1.645 34.152 32.600 -0.154 0.000 1.600 114 M HN 0.621 nan 8.290 nan 0.000 0.433 115 F N 6.928 126.800 119.950 -0.129 0.000 2.536 115 F HA 0.624 5.152 4.527 0.001 0.000 0.322 115 F C -1.679 174.118 175.800 -0.004 0.000 1.144 115 F CA -1.114 56.876 58.000 -0.017 0.000 0.924 115 F CB 1.304 40.394 39.000 0.149 0.000 1.181 115 F HN 0.522 nan 8.300 nan 0.000 0.438 116 I N 8.182 128.483 120.570 -0.450 0.000 2.833 116 I HA 0.259 4.429 4.170 0.001 0.000 0.286 116 I C -2.484 173.320 176.117 -0.520 0.000 1.287 116 I CA -1.597 59.454 61.300 -0.415 0.000 1.046 116 I CB 0.726 38.576 38.000 -0.250 0.000 1.612 116 I HN 0.303 nan 8.210 nan 0.000 0.585 117 P HA 0.259 nan 4.420 nan 0.000 0.280 117 P C -0.274 176.899 177.300 -0.211 0.000 1.244 117 P CA -0.090 62.730 63.100 -0.465 0.000 0.784 117 P CB 1.504 32.923 31.700 -0.469 0.000 0.913 118 A N 4.084 126.816 122.820 -0.147 0.000 2.331 118 A HA 0.454 4.775 4.320 0.001 0.000 0.283 118 A C -0.030 177.477 177.584 -0.128 0.000 1.142 118 A CA -0.244 51.784 52.037 -0.014 0.000 0.812 118 A CB 0.320 19.350 19.000 0.050 0.000 1.074 118 A HN 0.597 nan 8.150 nan 0.000 0.497 119 Q N 0.649 120.273 119.800 -0.294 0.000 2.416 119 Q HA 0.492 4.833 4.340 0.001 0.000 0.281 119 Q C -0.909 174.839 176.000 -0.421 0.000 1.067 119 Q CA -0.794 54.796 55.803 -0.356 0.000 0.809 119 Q CB 2.867 31.378 28.738 -0.378 0.000 1.418 119 Q HN 0.771 nan 8.270 nan 0.000 0.411 120 R N 1.746 122.125 120.500 -0.201 0.000 2.387 120 R HA 0.587 4.928 4.340 0.001 0.000 0.314 120 R C -1.720 174.576 176.300 -0.006 0.000 0.958 120 R CA -0.635 55.399 56.100 -0.110 0.000 0.846 120 R CB 0.940 31.212 30.300 -0.047 0.000 1.147 120 R HN 0.570 nan 8.270 nan 0.000 0.447 121 L N 2.656 123.943 121.223 0.107 0.000 2.381 121 L HA 0.464 4.804 4.340 0.001 0.000 0.274 121 L C -1.305 175.729 176.870 0.274 0.000 0.988 121 L CA -0.018 54.961 54.840 0.231 0.000 0.824 121 L CB 2.422 44.732 42.059 0.418 0.000 1.263 121 L HN 0.511 nan 8.230 nan 0.000 0.410 122 S N 5.354 121.183 115.700 0.214 0.000 2.442 122 S HA 0.771 5.242 4.470 0.001 0.000 0.297 122 S C -0.743 174.009 174.600 0.254 0.000 1.131 122 S CA -0.352 57.960 58.200 0.185 0.000 1.092 122 S CB 0.454 63.701 63.200 0.079 0.000 0.998 122 S HN 0.532 nan 8.310 nan 0.000 0.478 123 F N -0.057 119.907 119.950 0.024 0.000 2.664 123 F HA 0.703 5.231 4.527 0.001 0.000 0.317 123 F C -0.827 174.977 175.800 0.008 0.000 1.108 123 F CA -1.673 56.332 58.000 0.007 0.000 0.957 123 F CB 1.000 39.992 39.000 -0.014 0.000 1.365 123 F HN 0.264 nan 8.300 nan 0.000 0.475 124 M N 2.796 122.372 119.600 -0.040 0.000 2.200 124 M HA 0.447 4.927 4.480 0.001 0.000 0.355 124 M C -0.745 175.427 176.300 -0.214 0.000 1.283 124 M CA -0.278 54.947 55.300 -0.124 0.000 1.124 124 M CB 0.950 33.554 32.600 0.006 0.000 1.625 124 M HN 0.786 nan 8.290 nan 0.000 0.463 125 c N 3.224 121.677 118.600 -0.245 0.000 3.198 125 c HA 0.215 4.785 4.570 0.001 0.000 0.438 125 c C -1.631 172.377 174.090 -0.137 0.000 0.952 125 c CA -0.985 55.218 56.329 -0.210 0.000 1.216 125 c CB 1.113 43.342 42.510 -0.468 0.000 1.594 125 c HN 0.950 nan 8.230 nan 0.000 0.598 126 D N 6.927 127.282 120.400 -0.075 0.000 2.380 126 D HA 0.421 5.061 4.640 0.001 0.000 0.230 126 D C -0.993 175.262 176.300 -0.075 0.000 1.154 126 D CA -1.858 52.103 54.000 -0.064 0.000 0.859 126 D CB 1.560 42.333 40.800 -0.046 0.000 1.045 126 D HN 0.539 nan 8.370 nan 0.000 0.495 127 P HA 0.011 nan 4.420 nan 0.000 0.245 127 P C 0.079 177.321 177.300 -0.097 0.000 1.206 127 P CA -0.114 62.929 63.100 -0.095 0.000 0.781 127 P CB -0.016 31.657 31.700 -0.045 0.000 0.994 128 T N 1.132 115.646 114.554 -0.066 0.000 2.709 128 T HA 0.233 4.584 4.350 0.001 0.000 0.269 128 T C 1.471 176.127 174.700 -0.073 0.000 1.008 128 T CA 1.840 63.909 62.100 -0.053 0.000 1.194 128 T CB -0.534 68.310 68.868 -0.040 0.000 0.986 128 T HN 0.429 nan 8.240 nan 0.000 0.508 129 G N 2.445 111.208 108.800 -0.061 0.000 2.231 129 G HA2 -0.267 3.693 3.960 0.001 0.000 0.206 129 G HA3 -0.267 3.693 3.960 0.001 0.000 0.206 129 G C 1.061 175.910 174.900 -0.085 0.000 0.996 129 G CA 0.102 45.160 45.100 -0.070 0.000 0.645 129 G HN 0.713 nan 8.290 nan 0.000 0.498 130 V N 2.121 121.975 119.914 -0.100 0.000 2.867 130 V HA -0.033 4.087 4.120 0.001 0.000 0.260 130 V C 2.209 178.316 176.094 0.021 0.000 1.099 130 V CA 2.886 65.124 62.300 -0.103 0.000 1.122 130 V CB -0.249 31.518 31.823 -0.094 0.000 0.708 130 V HN 0.666 nan 8.190 nan 0.000 0.490 131 D N -0.260 120.157 120.400 0.028 0.000 2.350 131 D HA 0.005 4.646 4.640 0.001 0.000 0.213 131 D C 1.240 177.549 176.300 0.015 0.000 1.031 131 D CA 0.765 54.789 54.000 0.040 0.000 0.861 131 D CB -0.033 40.789 40.800 0.038 0.000 0.926 131 D HN 0.622 nan 8.370 nan 0.000 0.520 132 S N -0.148 115.549 115.700 -0.005 0.000 2.661 132 S HA 0.104 4.575 4.470 0.001 0.000 0.265 132 S C 1.031 175.625 174.600 -0.010 0.000 1.225 132 S CA -0.643 57.550 58.200 -0.011 0.000 0.986 132 S CB 2.296 65.482 63.200 -0.023 0.000 1.008 132 S HN 0.015 nan 8.310 nan 0.000 0.565 133 E N -0.024 120.169 120.200 -0.011 0.000 2.230 133 E HA -0.072 4.278 4.350 0.001 0.000 0.192 133 E C 1.222 177.813 176.600 -0.014 0.000 0.987 133 E CA 0.750 57.146 56.400 -0.007 0.000 0.841 133 E CB -0.008 29.689 29.700 -0.005 0.000 0.783 133 E HN 0.771 nan 8.360 nan 0.000 0.481 134 E N -0.470 119.715 120.200 -0.025 0.000 2.318 134 E HA 0.162 4.513 4.350 0.001 0.000 0.193 134 E C 0.939 177.506 176.600 -0.055 0.000 0.998 134 E CA 0.545 56.925 56.400 -0.032 0.000 0.859 134 E CB 0.209 29.890 29.700 -0.031 0.000 0.812 134 E HN 0.307 nan 8.360 nan 0.000 0.492 135 G N -0.211 108.546 108.800 -0.072 0.000 2.584 135 G HA2 -0.193 3.768 3.960 0.001 0.000 0.229 135 G HA3 -0.193 3.768 3.960 0.001 0.000 0.229 135 G C -0.656 174.123 174.900 -0.201 0.000 1.320 135 G CA -0.353 44.666 45.100 -0.135 0.000 0.891 135 G HN 0.417 nan 8.290 nan 0.000 0.573 136 V N -0.890 118.807 119.914 -0.361 0.000 3.130 136 V HA 0.865 4.986 4.120 0.001 0.000 0.310 136 V C -0.137 175.748 176.094 -0.348 0.000 1.158 136 V CA 0.339 62.426 62.300 -0.353 0.000 1.029 136 V CB 2.359 33.944 31.823 -0.396 0.000 1.057 136 V HN 1.468 nan 8.190 nan 0.000 0.436 137 T N 3.137 117.589 114.554 -0.169 0.000 2.824 137 T HA 0.609 4.959 4.350 0.001 0.000 0.282 137 T C -0.984 173.739 174.700 0.039 0.000 0.993 137 T CA -0.185 61.890 62.100 -0.041 0.000 0.967 137 T CB 0.914 69.772 68.868 -0.016 0.000 0.960 137 T HN 0.822 nan 8.240 nan 0.000 0.441 138 c N 2.504 121.205 118.600 0.170 0.000 2.802 138 c HA 0.989 5.559 4.570 0.001 0.000 0.307 138 c C -0.225 174.003 174.090 0.229 0.000 1.222 138 c CA -0.619 55.862 56.329 0.254 0.000 1.580 138 c CB 1.229 43.992 42.510 0.421 0.000 2.119 138 c HN 1.034 nan 8.230 nan 0.000 0.479 139 A N 1.168 124.128 122.820 0.232 0.000 2.455 139 A HA 0.815 5.136 4.320 0.001 0.000 0.300 139 A C -1.422 176.176 177.584 0.024 0.000 1.040 139 A CA -0.422 51.659 52.037 0.073 0.000 0.697 139 A CB 1.521 20.548 19.000 0.045 0.000 1.265 139 A HN 1.468 nan 8.150 nan 0.000 0.407 140 V N 2.709 122.494 119.914 -0.214 0.000 2.623 140 V HA 0.598 4.718 4.120 0.001 0.000 0.304 140 V C -0.960 174.875 176.094 -0.430 0.000 1.054 140 V CA -0.730 61.341 62.300 -0.383 0.000 0.882 140 V CB 1.811 33.133 31.823 -0.835 0.000 1.002 140 V HN 0.894 nan 8.190 nan 0.000 0.424 141 K N 6.011 126.178 120.400 -0.389 0.000 2.143 141 K HA 0.618 4.938 4.320 0.001 0.000 0.272 141 K C -1.393 174.750 176.600 -0.762 0.000 1.001 141 K CA -0.100 55.952 56.287 -0.393 0.000 0.915 141 K CB 1.432 33.786 32.500 -0.244 0.000 1.047 141 K HN 0.567 nan 8.250 nan 0.000 0.458 142 F N 0.371 120.107 119.950 -0.356 0.000 2.495 142 F HA 0.596 5.123 4.527 0.001 0.000 0.327 142 F C 0.718 176.320 175.800 -0.330 0.000 1.103 142 F CA -0.458 57.365 58.000 -0.294 0.000 0.949 142 F CB 2.417 41.434 39.000 0.028 0.000 1.142 142 F HN 0.643 nan 8.300 nan 0.000 0.457 143 G N 0.368 109.073 108.800 -0.158 0.000 2.649 143 G HA2 0.414 4.375 3.960 0.001 0.000 0.290 143 G HA3 0.414 4.375 3.960 0.001 0.000 0.290 143 G C -1.516 173.610 174.900 0.377 0.000 1.426 143 G CA -0.906 44.254 45.100 0.099 0.000 0.794 143 G HN 0.604 nan 8.290 nan 0.000 0.483 144 S N -0.590 115.347 115.700 0.395 0.000 2.568 144 S HA 0.086 4.556 4.470 0.001 0.000 0.282 144 S C 0.948 175.872 174.600 0.540 0.000 1.338 144 S CA -0.134 58.332 58.200 0.442 0.000 1.045 144 S CB 0.346 63.808 63.200 0.437 0.000 0.873 144 S HN 0.587 nan 8.310 nan 0.000 0.516 145 W N 3.950 125.411 121.300 0.269 0.000 2.494 145 W HA 0.025 4.686 4.660 0.001 0.000 0.286 145 W C 1.273 177.848 176.519 0.093 0.000 1.218 145 W CA 1.308 58.754 57.345 0.169 0.000 1.313 145 W CB 0.049 29.573 29.460 0.106 0.000 1.105 145 W HN 0.711 nan 8.180 nan 0.000 0.561 146 V N -3.222 116.783 119.914 0.152 0.000 3.556 146 V HA 0.265 4.385 4.120 0.001 0.000 0.287 146 V C -0.537 175.479 176.094 -0.129 0.000 1.422 146 V CA -0.189 62.068 62.300 -0.073 0.000 1.038 146 V CB -0.949 30.791 31.823 -0.139 0.000 0.850 146 V HN -0.045 nan 8.190 nan 0.000 0.437 147 Y N 2.638 123.039 120.300 0.167 0.000 2.330 147 Y HA 0.693 5.244 4.550 0.001 0.000 0.336 147 Y C 1.139 177.081 175.900 0.068 0.000 1.036 147 Y CA -0.055 58.119 58.100 0.124 0.000 1.125 147 Y CB 1.591 40.137 38.460 0.143 0.000 1.194 147 Y HN 0.296 nan 8.280 nan 0.000 0.469 148 S N 0.778 116.518 115.700 0.067 0.000 2.655 148 S HA 0.294 4.764 4.470 0.001 0.000 0.265 148 S C 1.477 175.955 174.600 -0.204 0.000 1.240 148 S CA -0.272 57.700 58.200 -0.381 0.000 0.986 148 S CB 1.008 63.795 63.200 -0.688 0.000 0.985 148 S HN 0.923 nan 8.310 nan 0.000 0.562 149 G N -0.436 108.126 108.800 -0.397 0.000 2.559 149 G HA2 -0.014 3.946 3.960 0.001 0.000 0.216 149 G HA3 -0.014 3.946 3.960 0.001 0.000 0.216 149 G C 0.664 175.531 174.900 -0.054 0.000 1.126 149 G CA 0.135 45.109 45.100 -0.211 0.000 0.778 149 G HN 0.593 nan 8.290 nan 0.000 0.543 150 F N 0.608 120.488 119.950 -0.117 0.000 2.367 150 F HA 0.185 4.713 4.527 0.001 0.000 0.298 150 F C 2.393 178.176 175.800 -0.027 0.000 1.094 150 F CA 0.575 58.536 58.000 -0.065 0.000 1.409 150 F CB 0.030 38.989 39.000 -0.069 0.000 1.064 150 F HN 0.198 nan 8.300 nan 0.000 0.528 151 E N -0.696 119.616 120.200 0.188 0.000 2.175 151 E HA 0.245 4.595 4.350 0.001 0.000 0.195 151 E C 0.225 176.836 176.600 0.018 0.000 0.934 151 E CA 0.477 56.948 56.400 0.118 0.000 0.870 151 E CB 0.669 30.522 29.700 0.255 0.000 0.838 151 E HN 0.060 nan 8.360 nan 0.000 0.474 152 I N 1.636 122.235 120.570 0.048 0.000 2.410 152 I HA 0.217 4.387 4.170 0.001 0.000 0.286 152 I C -1.052 175.098 176.117 0.054 0.000 1.009 152 I CA -0.842 60.473 61.300 0.025 0.000 1.111 152 I CB 1.636 39.661 38.000 0.043 0.000 1.262 152 I HN -0.055 nan 8.210 nan 0.000 0.443 153 D N 7.522 127.952 120.400 0.049 0.000 2.280 153 D HA 0.409 5.050 4.640 0.001 0.000 0.243 153 D C -0.603 175.735 176.300 0.064 0.000 1.129 153 D CA -0.058 53.972 54.000 0.050 0.000 0.848 153 D CB 1.128 41.957 40.800 0.048 0.000 1.107 153 D HN 0.316 nan 8.370 nan 0.000 0.471 154 L N 3.296 124.558 121.223 0.066 0.000 2.379 154 L HA 0.495 4.835 4.340 0.001 0.000 0.269 154 L C 0.501 177.408 176.870 0.062 0.000 1.084 154 L CA -0.506 54.379 54.840 0.075 0.000 0.802 154 L CB 1.192 43.304 42.059 0.088 0.000 1.175 154 L HN 0.279 nan 8.230 nan 0.000 0.448 155 K N 0.509 120.946 120.400 0.060 0.000 2.551 155 K HA 0.533 4.854 4.320 0.001 0.000 0.269 155 K C -1.250 175.374 176.600 0.041 0.000 0.949 155 K CA -0.523 55.793 56.287 0.048 0.000 0.849 155 K CB 2.463 34.990 32.500 0.045 0.000 1.411 155 K HN 0.719 nan 8.250 nan 0.000 0.432 156 T N -1.709 112.867 114.554 0.036 0.000 2.916 156 T HA 0.345 4.696 4.350 0.001 0.000 0.292 156 T C 0.074 174.786 174.700 0.020 0.000 1.055 156 T CA -0.737 61.380 62.100 0.028 0.000 1.009 156 T CB 1.475 70.367 68.868 0.041 0.000 1.118 156 T HN 0.439 nan 8.240 nan 0.000 0.497 157 D N 0.325 120.733 120.400 0.013 0.000 2.305 157 D HA 0.146 4.787 4.640 0.001 0.000 0.206 157 D C 0.714 177.022 176.300 0.013 0.000 0.974 157 D CA 0.951 54.957 54.000 0.010 0.000 0.871 157 D CB 0.692 41.494 40.800 0.003 0.000 0.947 157 D HN 0.711 nan 8.370 nan 0.000 0.516 158 T N -0.205 114.360 114.554 0.018 0.000 2.840 158 T HA 0.134 4.484 4.350 0.001 0.000 0.317 158 T C -0.879 173.837 174.700 0.028 0.000 1.401 158 T CA -0.689 61.423 62.100 0.020 0.000 1.028 158 T CB 1.771 70.650 68.868 0.018 0.000 1.317 158 T HN -0.183 nan 8.240 nan 0.000 0.495 159 D N 1.193 121.608 120.400 0.024 0.000 2.350 159 D HA 0.066 4.706 4.640 0.001 0.000 0.213 159 D C 0.272 176.586 176.300 0.023 0.000 1.031 159 D CA 0.095 54.111 54.000 0.026 0.000 0.861 159 D CB 0.181 40.993 40.800 0.020 0.000 0.926 159 D HN 0.314 nan 8.370 nan 0.000 0.520 160 Q N 1.292 121.105 119.800 0.021 0.000 2.296 160 Q HA 0.205 4.545 4.340 0.001 0.000 0.263 160 Q C -0.150 175.867 176.000 0.029 0.000 1.026 160 Q CA -0.305 55.509 55.803 0.018 0.000 0.912 160 Q CB 1.696 30.442 28.738 0.015 0.000 1.198 160 Q HN 0.053 nan 8.270 nan 0.000 0.407 161 V N 3.245 123.174 119.914 0.026 0.000 2.599 161 V HA -0.092 4.029 4.120 0.001 0.000 0.300 161 V C 0.636 176.751 176.094 0.036 0.000 1.034 161 V CA -0.173 62.152 62.300 0.041 0.000 1.115 161 V CB 0.660 32.490 31.823 0.011 0.000 0.934 161 V HN 0.623 nan 8.190 nan 0.000 0.485 162 D N 4.528 124.959 120.400 0.051 0.000 2.382 162 D HA 0.085 4.726 4.640 0.001 0.000 0.259 162 D C 0.479 176.809 176.300 0.050 0.000 1.224 162 D CA 0.365 54.393 54.000 0.047 0.000 0.894 162 D CB 0.753 41.586 40.800 0.055 0.000 1.127 162 D HN 0.473 nan 8.370 nan 0.000 0.487 163 L N 2.814 124.064 121.223 0.045 0.000 2.808 163 L HA 0.037 4.377 4.340 0.001 0.000 0.246 163 L C 2.030 178.956 176.870 0.094 0.000 1.153 163 L CA -0.060 54.818 54.840 0.064 0.000 0.956 163 L CB 0.093 42.154 42.059 0.004 0.000 1.270 163 L HN 0.355 nan 8.230 nan 0.000 0.528 164 S N -1.933 113.810 115.700 0.073 0.000 2.507 164 S HA -0.063 4.407 4.470 0.001 0.000 0.235 164 S C 1.485 176.136 174.600 0.086 0.000 0.988 164 S CA 0.875 59.119 58.200 0.072 0.000 0.944 164 S CB -0.063 63.172 63.200 0.058 0.000 0.762 164 S HN 0.273 nan 8.310 nan 0.000 0.526 165 S N -0.098 115.656 115.700 0.090 0.000 2.650 165 S HA 0.325 4.796 4.470 0.001 0.000 0.240 165 S C -0.291 174.356 174.600 0.078 0.000 1.007 165 S CA -0.728 57.515 58.200 0.071 0.000 0.984 165 S CB -0.161 63.056 63.200 0.028 0.000 0.910 165 S HN 0.636 nan 8.310 nan 0.000 0.509 166 Y N 2.756 123.067 120.300 0.017 0.000 2.526 166 Y HA 0.134 4.685 4.550 0.001 0.000 0.330 166 Y C 0.084 176.041 175.900 0.095 0.000 1.156 166 Y CA -0.840 57.283 58.100 0.038 0.000 1.419 166 Y CB 0.101 38.575 38.460 0.024 0.000 1.250 166 Y HN 0.289 nan 8.280 nan 0.000 0.540 167 Y N 6.606 126.530 120.300 -0.625 0.000 2.770 167 Y HA 0.143 4.694 4.550 0.001 0.000 0.342 167 Y C 1.046 176.842 175.900 -0.172 0.000 1.221 167 Y CA -0.366 57.522 58.100 -0.353 0.000 1.560 167 Y CB 0.238 38.474 38.460 -0.373 0.000 1.213 167 Y HN 0.804 nan 8.280 nan 0.000 0.525 168 A N 3.707 126.372 122.820 -0.258 0.000 1.978 168 A HA -0.158 4.162 4.320 0.001 0.000 0.220 168 A C 1.901 179.215 177.584 -0.450 0.000 1.170 168 A CA 1.973 53.869 52.037 -0.236 0.000 0.636 168 A CB -0.468 18.463 19.000 -0.115 0.000 0.810 168 A HN 0.655 nan 8.150 nan 0.000 0.448 169 S N -0.201 114.863 115.700 -1.061 0.000 2.583 169 S HA 0.229 4.699 4.470 0.001 0.000 0.239 169 S C 0.589 174.727 174.600 -0.771 0.000 0.966 169 S CA 0.169 57.880 58.200 -0.814 0.000 0.973 169 S CB -0.206 62.645 63.200 -0.581 0.000 0.794 169 S HN 0.572 nan 8.310 nan 0.000 0.463 170 S N 1.774 117.079 115.700 -0.658 0.000 2.566 170 S HA 0.059 4.529 4.470 0.001 0.000 0.280 170 S C 1.406 175.965 174.600 -0.067 0.000 1.343 170 S CA -0.149 57.998 58.200 -0.089 0.000 1.036 170 S CB 0.428 63.658 63.200 0.050 0.000 0.866 170 S HN 0.213 nan 8.310 nan 0.000 0.526 171 K N 1.945 122.295 120.400 -0.083 0.000 2.360 171 K HA -0.029 4.291 4.320 0.001 0.000 0.201 171 K C -0.478 175.778 176.600 -0.574 0.000 1.046 171 K CA 1.075 57.141 56.287 -0.370 0.000 0.945 171 K CB -0.244 31.929 32.500 -0.545 0.000 0.750 171 K HN 0.664 nan 8.250 nan 0.000 0.464 172 Y N 1.329 121.724 120.300 0.158 0.000 2.361 172 Y HA 0.177 4.727 4.550 0.001 0.000 0.337 172 Y C -0.019 176.023 175.900 0.237 0.000 0.965 172 Y CA -1.533 56.696 58.100 0.215 0.000 1.091 172 Y CB 1.245 39.852 38.460 0.244 0.000 1.182 172 Y HN -0.013 nan 8.280 nan 0.000 0.450 173 E N 2.784 123.159 120.200 0.292 0.000 2.266 173 E HA 0.474 4.825 4.350 0.001 0.000 0.277 173 E C -0.875 175.774 176.600 0.082 0.000 1.018 173 E CA -0.788 55.708 56.400 0.159 0.000 0.840 173 E CB 1.436 31.191 29.700 0.091 0.000 1.082 173 E HN 0.343 nan 8.360 nan 0.000 0.395 174 I N 4.040 124.510 120.570 -0.166 0.000 2.352 174 I HA 0.010 4.181 4.170 0.001 0.000 0.290 174 I C 1.009 177.086 176.117 -0.067 0.000 1.036 174 I CA -0.189 61.005 61.300 -0.178 0.000 1.336 174 I CB 0.692 38.406 38.000 -0.476 0.000 1.407 174 I HN 0.806 nan 8.210 nan 0.000 0.497 175 L N 4.617 125.846 121.223 0.011 0.000 2.202 175 L HA 0.044 4.385 4.340 0.001 0.000 0.205 175 L C 0.649 177.513 176.870 -0.009 0.000 1.083 175 L CA 0.588 55.430 54.840 0.005 0.000 0.790 175 L CB -0.132 41.938 42.059 0.019 0.000 0.942 175 L HN 0.806 nan 8.230 nan 0.000 0.452 176 S N -1.286 114.412 115.700 -0.005 0.000 2.565 176 S HA 0.749 5.220 4.470 0.001 0.000 0.274 176 S C -1.109 173.484 174.600 -0.012 0.000 1.144 176 S CA -0.450 57.742 58.200 -0.013 0.000 0.849 176 S CB 2.138 65.336 63.200 -0.003 0.000 1.103 176 S HN 0.080 nan 8.310 nan 0.000 0.455 177 A N 1.612 124.417 122.820 -0.025 0.000 2.442 177 A HA 0.848 5.169 4.320 0.001 0.000 0.284 177 A C -0.230 177.338 177.584 -0.026 0.000 1.058 177 A CA -0.251 51.766 52.037 -0.034 0.000 0.738 177 A CB 1.083 20.048 19.000 -0.058 0.000 1.242 177 A HN 1.821 nan 8.150 nan 0.000 0.421 178 T N -0.066 114.471 114.554 -0.028 0.000 2.907 178 T HA 0.747 5.097 4.350 0.001 0.000 0.292 178 T C -0.751 173.933 174.700 -0.027 0.000 1.043 178 T CA -0.689 61.402 62.100 -0.015 0.000 1.003 178 T CB 1.624 70.489 68.868 -0.005 0.000 1.084 178 T HN 0.864 nan 8.240 nan 0.000 0.483 179 Q N 0.897 120.701 119.800 0.006 0.000 2.320 179 Q HA 0.593 4.933 4.340 0.001 0.000 0.268 179 Q C -1.424 174.602 176.000 0.043 0.000 1.023 179 Q CA -0.908 54.913 55.803 0.029 0.000 0.744 179 Q CB 1.532 30.339 28.738 0.115 0.000 1.246 179 Q HN 0.659 nan 8.270 nan 0.000 0.462 180 T N 1.725 116.299 114.554 0.035 0.000 2.812 180 T HA 0.392 4.743 4.350 0.001 0.000 0.282 180 T C -0.552 174.174 174.700 0.042 0.000 0.990 180 T CA -0.786 61.334 62.100 0.033 0.000 0.960 180 T CB 1.651 70.532 68.868 0.021 0.000 0.948 180 T HN 0.557 nan 8.240 nan 0.000 0.438 181 R N 2.575 123.101 120.500 0.044 0.000 2.389 181 R HA 0.286 4.627 4.340 0.001 0.000 0.295 181 R C -0.570 175.753 176.300 0.039 0.000 1.075 181 R CA -0.034 56.094 56.100 0.047 0.000 1.005 181 R CB 0.485 30.812 30.300 0.044 0.000 0.987 181 R HN 0.663 nan 8.270 nan 0.000 0.452 182 Q N 2.319 122.143 119.800 0.041 0.000 2.413 182 Q HA 0.395 4.736 4.340 0.001 0.000 0.276 182 Q C -1.356 174.660 176.000 0.026 0.000 1.099 182 Q CA -1.075 54.748 55.803 0.034 0.000 0.814 182 Q CB 3.120 31.880 28.738 0.037 0.000 1.379 182 Q HN 0.376 nan 8.270 nan 0.000 0.436 183 V N 2.820 122.741 119.914 0.012 0.000 2.275 183 V HA 0.159 4.279 4.120 0.001 0.000 0.272 183 V C -0.228 175.829 176.094 -0.063 0.000 1.028 183 V CA -0.843 61.436 62.300 -0.035 0.000 0.810 183 V CB 0.894 32.693 31.823 -0.040 0.000 1.043 183 V HN 0.645 nan 8.190 nan 0.000 0.453 184 Q N 3.555 123.296 119.800 -0.098 0.000 2.361 184 Q HA 0.274 4.614 4.340 0.001 0.000 0.276 184 Q C -0.490 175.247 176.000 -0.439 0.000 1.022 184 Q CA 0.432 56.090 55.803 -0.242 0.000 0.898 184 Q CB 0.973 29.557 28.738 -0.257 0.000 1.246 184 Q HN 0.634 nan 8.270 nan 0.000 0.410 185 H N 1.527 120.283 119.070 -0.523 0.000 2.782 185 H HA 0.366 4.923 4.556 0.001 0.000 0.347 185 H C -1.230 173.811 175.328 -0.479 0.000 1.038 185 H CA -0.363 55.449 56.048 -0.394 0.000 1.255 185 H CB 1.036 30.693 29.762 -0.175 0.000 1.623 185 H HN 0.485 nan 8.280 nan 0.000 0.525 186 Y N -0.013 120.370 120.300 0.138 0.000 2.512 186 Y HA 0.110 4.660 4.550 0.001 0.000 0.348 186 Y C 1.242 177.183 175.900 0.069 0.000 0.990 186 Y CA -1.043 57.095 58.100 0.063 0.000 1.033 186 Y CB 1.696 40.147 38.460 -0.016 0.000 1.259 186 Y HN 0.493 nan 8.280 nan 0.000 0.461 187 S N -1.637 114.185 115.700 0.203 0.000 2.660 187 S HA -0.079 4.391 4.470 0.001 0.000 0.223 187 S C 1.478 176.137 174.600 0.099 0.000 0.963 187 S CA 0.334 58.608 58.200 0.123 0.000 0.932 187 S CB -1.185 62.062 63.200 0.078 0.000 0.775 187 S HN 0.888 nan 8.310 nan 0.000 0.531 188 C N 0.302 119.672 119.300 0.117 0.000 2.457 188 C HA 0.321 4.782 4.460 0.001 0.000 0.278 188 C C 0.864 175.903 174.990 0.081 0.000 1.309 188 C CA -0.673 58.377 59.018 0.054 0.000 1.735 188 C CB -1.735 25.990 27.740 -0.025 0.000 1.992 188 C HN 0.658 nan 8.230 nan 0.000 0.493 189 C N -0.240 119.146 119.300 0.142 0.000 2.832 189 C HA 0.430 4.890 4.460 0.001 0.000 0.383 189 C C -2.494 172.587 174.990 0.151 0.000 1.046 189 C CA -0.659 58.449 59.018 0.150 0.000 1.242 189 C CB 0.815 28.678 27.740 0.206 0.000 1.693 189 C HN 0.248 nan 8.230 nan 0.000 0.497 190 P HA 0.059 nan 4.420 nan 0.000 0.271 190 P C 0.075 177.422 177.300 0.078 0.000 1.535 190 P CA 1.054 64.221 63.100 0.111 0.000 0.820 190 P CB -0.041 31.725 31.700 0.111 0.000 1.606 191 E N -0.158 120.035 120.200 -0.013 0.000 2.331 191 E HA 0.377 4.728 4.350 0.001 0.000 0.275 191 E C -3.197 173.120 176.600 -0.471 0.000 0.895 191 E CA -2.678 53.520 56.400 -0.336 0.000 0.753 191 E CB 2.123 31.606 29.700 -0.362 0.000 1.216 191 E HN -0.124 nan 8.360 nan 0.000 0.434 192 P HA 0.247 nan 4.420 nan 0.000 0.274 192 P C -1.139 175.750 177.300 -0.686 0.000 1.231 192 P CA -0.151 62.557 63.100 -0.653 0.000 0.790 192 P CB 0.382 31.719 31.700 -0.606 0.000 0.951 193 Y N 0.514 120.623 120.300 -0.318 0.000 2.462 193 Y HA 0.432 4.982 4.550 0.001 0.000 0.346 193 Y C 0.329 176.180 175.900 -0.082 0.000 0.976 193 Y CA -1.063 56.951 58.100 -0.144 0.000 1.044 193 Y CB 1.885 40.306 38.460 -0.064 0.000 1.230 193 Y HN 0.090 nan 8.280 nan 0.000 0.455 194 I N 3.395 124.039 120.570 0.123 0.000 2.433 194 I HA 0.357 4.528 4.170 0.001 0.000 0.292 194 I C -0.774 175.432 176.117 0.147 0.000 1.001 194 I CA -0.881 60.474 61.300 0.091 0.000 1.119 194 I CB 1.194 39.222 38.000 0.047 0.000 1.289 194 I HN 0.722 nan 8.210 nan 0.000 0.438 195 D N 4.746 125.212 120.400 0.110 0.000 2.592 195 D HA 0.596 5.237 4.640 0.001 0.000 0.263 195 D C -1.156 175.184 176.300 0.067 0.000 1.132 195 D CA -0.671 53.372 54.000 0.072 0.000 0.996 195 D CB 1.967 42.770 40.800 0.005 0.000 1.442 195 D HN 0.095 nan 8.370 nan 0.000 0.486 196 V N 0.952 120.914 119.914 0.081 0.000 2.407 196 V HA 0.395 4.515 4.120 0.001 0.000 0.291 196 V C -0.622 175.525 176.094 0.088 0.000 1.018 196 V CA -0.868 61.500 62.300 0.114 0.000 0.842 196 V CB 1.061 33.005 31.823 0.201 0.000 0.996 196 V HN 0.612 nan 8.190 nan 0.000 0.426 197 N N 4.205 122.926 118.700 0.035 0.000 2.415 197 N HA 0.264 5.005 4.740 0.001 0.000 0.246 197 N C -0.747 174.735 175.510 -0.046 0.000 1.078 197 N CA -0.357 52.686 53.050 -0.013 0.000 0.942 197 N CB 1.032 39.516 38.487 -0.005 0.000 1.140 197 N HN 0.587 nan 8.380 nan 0.000 0.501 198 L N 5.485 126.639 121.223 -0.115 0.000 2.295 198 L HA 0.399 4.740 4.340 0.001 0.000 0.288 198 L C -1.137 175.634 176.870 -0.164 0.000 1.079 198 L CA -0.291 54.411 54.840 -0.230 0.000 0.830 198 L CB 0.458 42.240 42.059 -0.462 0.000 1.200 198 L HN 0.240 nan 8.230 nan 0.000 0.438 199 V N 6.148 126.006 119.914 -0.094 0.000 2.384 199 V HA 0.513 4.633 4.120 0.001 0.000 0.287 199 V C -0.276 175.812 176.094 -0.010 0.000 1.020 199 V CA -0.615 61.666 62.300 -0.031 0.000 0.850 199 V CB 1.689 33.507 31.823 -0.008 0.000 0.987 199 V HN 0.471 nan 8.190 nan 0.000 0.436 200 V N 5.077 125.024 119.914 0.054 0.000 2.487 200 V HA 0.482 4.603 4.120 0.001 0.000 0.298 200 V C -0.149 176.082 176.094 0.229 0.000 1.028 200 V CA -0.885 61.479 62.300 0.107 0.000 0.860 200 V CB 1.914 33.790 31.823 0.087 0.000 0.991 200 V HN 0.832 nan 8.190 nan 0.000 0.427 201 K N 5.347 125.849 120.400 0.170 0.000 2.235 201 K HA 0.754 5.075 4.320 0.001 0.000 0.266 201 K C -1.333 175.400 176.600 0.222 0.000 0.980 201 K CA -0.418 55.948 56.287 0.132 0.000 0.849 201 K CB 1.306 33.827 32.500 0.035 0.000 1.098 201 K HN 0.632 nan 8.250 nan 0.000 0.445 202 F N 1.124 121.068 119.950 -0.011 0.000 2.686 202 F HA 0.618 5.146 4.527 0.001 0.000 0.311 202 F C -1.315 174.512 175.800 0.045 0.000 1.128 202 F CA -1.233 56.773 58.000 0.009 0.000 0.946 202 F CB 1.091 40.099 39.000 0.013 0.000 1.336 202 F HN 0.524 nan 8.300 nan 0.000 0.457 203 R N 0.262 120.906 120.500 0.241 0.000 2.781 203 R HA 0.517 4.857 4.340 0.001 0.000 0.269 203 R C -1.467 175.058 176.300 0.375 0.000 1.025 203 R CA -1.028 55.178 56.100 0.178 0.000 0.914 203 R CB 1.792 32.133 30.300 0.068 0.000 1.236 203 R HN 0.808 nan 8.270 nan 0.000 0.465 204 E N 1.359 121.744 120.200 0.308 0.000 2.422 204 E HA 0.123 4.473 4.350 0.001 0.000 0.260 204 E C -0.429 176.206 176.600 0.058 0.000 1.108 204 E CA 0.247 56.758 56.400 0.184 0.000 0.943 204 E CB 0.528 30.294 29.700 0.111 0.000 0.961 204 E HN 0.456 nan 8.360 nan 0.000 0.443 205 R N 0.000 120.470 120.500 -0.049 0.000 2.786 205 R HA 0.000 4.340 4.340 0.001 0.000 0.208 205 R CA 0.000 56.077 56.100 -0.039 0.000 0.921 205 R CB 0.000 30.293 30.300 -0.011 0.000 0.687 205 R HN 0.000 nan 8.270 nan 0.000 0.535