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 1p9n_1_A DATA FIRST_RESID 2 DATA SEQUENCE IPLLAFAAWS GTGKTTLLKK LIPALCARGI RPGLIKHTHH DXXXXXXXXD DATA SEQUENCE SYELRKAGAA QTIVASQQRW ALXTETPDEE ELDLQFLASR XDTSKLDLIL DATA SEQUENCE VEGFKHEEIA KIVLFRDGAG HRPEELVIDR HVIAVASDVP LNLDVALLDI DATA SEQUENCE NDVEGLADFV VEWXQKQN 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.124 176.117 0.011 0.000 1.063 2 I CA 0.000 61.295 61.300 -0.008 0.000 1.566 2 I CB 0.000 37.997 38.000 -0.005 0.000 1.214 3 P HA 0.095 nan 4.420 nan 0.000 0.268 3 P C -0.872 176.517 177.300 0.148 0.000 1.189 3 P CA 0.151 63.305 63.100 0.090 0.000 0.771 3 P CB 0.957 32.704 31.700 0.077 0.000 0.822 4 L N 2.453 123.787 121.223 0.185 0.000 2.349 4 L HA 0.523 4.863 4.340 -0.000 0.000 0.278 4 L C 0.000 176.953 176.870 0.139 0.000 0.996 4 L CA -0.757 54.154 54.840 0.118 0.000 0.825 4 L CB 1.731 43.814 42.059 0.039 0.000 1.243 4 L HN 0.361 nan 8.230 nan 0.000 0.412 5 L N 3.420 124.689 121.223 0.076 0.000 2.410 5 L HA 0.862 5.202 4.340 -0.000 0.000 0.270 5 L C -0.722 176.133 176.870 -0.026 0.000 0.983 5 L CA -0.281 54.509 54.840 -0.084 0.000 0.822 5 L CB 1.854 43.806 42.059 -0.177 0.000 1.285 5 L HN 0.710 nan 8.230 nan 0.000 0.409 6 A N 3.774 126.523 122.820 -0.118 0.000 2.311 6 A HA 0.792 5.112 4.320 -0.000 0.000 0.334 6 A C -1.498 176.008 177.584 -0.131 0.000 1.139 6 A CA -0.379 51.648 52.037 -0.017 0.000 0.830 6 A CB 0.956 19.928 19.000 -0.045 0.000 1.234 6 A HN 0.594 nan 8.150 nan 0.000 0.483 7 F N 0.986 120.903 119.950 -0.055 0.000 2.430 7 F HA 0.567 5.094 4.527 -0.000 0.000 0.362 7 F C 0.757 176.525 175.800 -0.054 0.000 1.103 7 F CA -0.276 57.691 58.000 -0.056 0.000 1.045 7 F CB 1.410 40.389 39.000 -0.035 0.000 1.276 7 F HN 0.749 nan 8.300 nan 0.000 0.444 8 A N 1.887 124.701 122.820 -0.010 0.000 2.246 8 A HA 0.949 5.269 4.320 -0.000 0.000 0.291 8 A C 0.168 177.702 177.584 -0.084 0.000 1.103 8 A CA 0.626 52.622 52.037 -0.069 0.000 0.844 8 A CB 0.846 19.753 19.000 -0.155 0.000 1.136 8 A HN 1.068 nan 8.150 nan 0.000 0.500 9 A N -1.628 121.082 122.820 -0.184 0.000 3.347 9 A HA 0.628 4.948 4.320 -0.000 0.000 0.100 9 A C -1.652 175.725 177.584 -0.345 0.000 1.449 9 A CA -0.072 51.856 52.037 -0.181 0.000 2.562 9 A CB 0.129 19.131 19.000 0.003 0.000 2.850 9 A HN 1.313 nan 8.150 nan 0.000 1.227 10 W N -0.559 120.740 121.300 -0.001 0.000 3.173 10 W HA 0.506 5.166 4.660 -0.000 0.000 0.313 10 W C -0.594 175.939 176.519 0.024 0.000 1.228 10 W CA -0.456 56.886 57.345 -0.004 0.000 1.185 10 W CB 1.044 30.504 29.460 0.001 0.000 1.390 10 W HN 0.721 nan 8.180 nan 0.000 0.568 11 S N 0.701 116.577 115.700 0.295 0.000 2.568 11 S HA 0.436 4.905 4.470 -0.000 0.000 0.282 11 S C 0.515 175.194 174.600 0.131 0.000 1.338 11 S CA 1.049 59.341 58.200 0.153 0.000 1.045 11 S CB 0.635 63.900 63.200 0.107 0.000 0.873 11 S HN 1.241 nan 8.310 nan 0.000 0.516 12 G N 1.835 110.676 108.800 0.068 0.000 2.502 12 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.273 12 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.273 12 G C 0.148 175.072 174.900 0.039 0.000 1.021 12 G CA 0.019 45.139 45.100 0.033 0.000 1.333 12 G HN 0.803 nan 8.290 nan 0.000 0.508 13 T N -0.960 113.616 114.554 0.036 0.000 3.416 13 T HA 0.423 4.773 4.350 -0.000 0.000 0.298 13 T C 1.732 176.442 174.700 0.017 0.000 0.874 13 T CA 1.204 63.320 62.100 0.026 0.000 0.901 13 T CB 0.109 69.022 68.868 0.075 0.000 1.215 13 T HN 2.279 nan 8.240 nan 0.000 0.677 14 G N 2.720 111.527 108.800 0.011 0.000 2.198 14 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.257 14 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.257 14 G C 0.768 175.667 174.900 -0.002 0.000 1.042 14 G CA 1.011 46.111 45.100 -0.000 0.000 0.791 14 G HN 0.527 nan 8.290 nan 0.000 0.502 15 K N -0.704 119.702 120.400 0.011 0.000 2.009 15 K HA -0.123 4.197 4.320 -0.000 0.000 0.210 15 K C 2.648 179.222 176.600 -0.043 0.000 1.049 15 K CA 2.233 58.523 56.287 0.004 0.000 0.929 15 K CB -0.299 32.220 32.500 0.033 0.000 0.714 15 K HN 0.360 nan 8.250 nan 0.000 0.440 16 T N 0.373 114.908 114.554 -0.032 0.000 2.708 16 T HA -0.129 4.221 4.350 -0.000 0.000 0.266 16 T C 1.764 176.429 174.700 -0.058 0.000 1.037 16 T CA 1.949 64.021 62.100 -0.047 0.000 1.146 16 T CB -0.518 68.331 68.868 -0.031 0.000 0.865 16 T HN 0.410 nan 8.240 nan 0.000 0.435 17 T N 2.794 117.323 114.554 -0.042 0.000 2.635 17 T HA -0.084 4.266 4.350 -0.000 0.000 0.267 17 T C 1.917 176.586 174.700 -0.053 0.000 1.040 17 T CA 1.151 63.227 62.100 -0.040 0.000 1.156 17 T CB -0.709 68.143 68.868 -0.026 0.000 0.863 17 T HN 0.239 nan 8.240 nan 0.000 0.430 18 L N 0.368 121.557 121.223 -0.057 0.000 2.081 18 L HA -0.094 4.246 4.340 -0.000 0.000 0.212 18 L C 2.142 178.938 176.870 -0.124 0.000 1.080 18 L CA 1.467 56.265 54.840 -0.069 0.000 0.754 18 L CB -0.282 41.745 42.059 -0.052 0.000 0.893 18 L HN 0.294 nan 8.230 nan 0.000 0.433 19 L N -0.671 120.448 121.223 -0.174 0.000 2.395 19 L HA -0.133 4.207 4.340 -0.000 0.000 0.218 19 L C 2.373 179.169 176.870 -0.123 0.000 1.130 19 L CA 0.668 55.380 54.840 -0.213 0.000 0.826 19 L CB -0.268 41.635 42.059 -0.261 0.000 0.941 19 L HN 0.181 nan 8.230 nan 0.000 0.451 20 K N 0.012 120.361 120.400 -0.085 0.000 2.288 20 K HA -0.094 4.225 4.320 -0.000 0.000 0.201 20 K C 1.804 178.377 176.600 -0.046 0.000 1.048 20 K CA 0.904 57.157 56.287 -0.057 0.000 0.956 20 K CB 0.146 32.620 32.500 -0.043 0.000 0.746 20 K HN 0.297 nan 8.250 nan 0.000 0.461 21 K N 0.405 120.777 120.400 -0.047 0.000 2.244 21 K HA 0.113 4.433 4.320 -0.000 0.000 0.200 21 K C 1.945 178.529 176.600 -0.027 0.000 1.052 21 K CA 0.122 56.391 56.287 -0.029 0.000 0.980 21 K CB 0.135 32.622 32.500 -0.021 0.000 0.838 21 K HN 0.008 nan 8.250 nan 0.000 0.481 22 L N 1.577 122.770 121.223 -0.049 0.000 2.141 22 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 22 L C 1.969 178.821 176.870 -0.030 0.000 1.094 22 L CA 0.856 55.673 54.840 -0.038 0.000 0.763 22 L CB -0.100 41.903 42.059 -0.094 0.000 0.908 22 L HN 0.197 nan 8.230 nan 0.000 0.437 23 I N 0.711 121.251 120.570 -0.049 0.000 2.142 23 I HA -0.183 3.986 4.170 -0.000 0.000 0.240 23 I C -0.007 176.103 176.117 -0.012 0.000 1.078 23 I CA 1.571 62.851 61.300 -0.033 0.000 1.343 23 I CB -2.608 35.366 38.000 -0.043 0.000 1.046 23 I HN 0.179 nan 8.210 nan 0.000 0.405 24 P HA -0.143 nan 4.420 nan 0.000 0.215 24 P C 1.738 179.042 177.300 0.007 0.000 1.157 24 P CA 2.169 65.267 63.100 -0.003 0.000 0.874 24 P CB -0.067 31.630 31.700 -0.006 0.000 0.790 25 A N -0.338 122.488 122.820 0.011 0.000 1.873 25 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 25 A C 2.264 179.867 177.584 0.031 0.000 1.193 25 A CA 1.867 53.918 52.037 0.023 0.000 0.629 25 A CB -1.807 17.212 19.000 0.031 0.000 0.826 25 A HN 0.118 nan 8.150 nan 0.000 0.447 26 L N -0.831 120.412 121.223 0.034 0.000 2.127 26 L HA -0.266 4.073 4.340 -0.000 0.000 0.211 26 L C 2.709 179.598 176.870 0.030 0.000 1.089 26 L CA 1.257 56.123 54.840 0.043 0.000 0.757 26 L CB -0.687 41.402 42.059 0.051 0.000 0.899 26 L HN 0.549 nan 8.230 nan 0.000 0.434 27 C N -0.522 118.790 119.300 0.019 0.000 2.446 27 C HA -0.085 4.375 4.460 -0.000 0.000 0.277 27 C C 3.135 178.134 174.990 0.015 0.000 1.275 27 C CA 0.563 59.589 59.018 0.014 0.000 1.727 27 C CB -0.995 26.749 27.740 0.006 0.000 2.010 27 C HN 0.621 nan 8.230 nan 0.000 0.486 28 A N 0.803 123.632 122.820 0.016 0.000 1.940 28 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 28 A C 1.976 179.571 177.584 0.018 0.000 1.176 28 A CA 1.646 53.693 52.037 0.016 0.000 0.631 28 A CB -0.415 18.595 19.000 0.017 0.000 0.814 28 A HN 0.589 nan 8.150 nan 0.000 0.446 29 R N -1.000 119.514 120.500 0.024 0.000 2.328 29 R HA 0.265 4.605 4.340 -0.000 0.000 0.200 29 R C 1.188 177.500 176.300 0.020 0.000 0.983 29 R CA 0.741 56.856 56.100 0.025 0.000 1.062 29 R CB -0.540 29.781 30.300 0.034 0.000 0.956 29 R HN 0.795 nan 8.270 nan 0.000 0.479 30 G N 0.151 108.961 108.800 0.017 0.000 2.147 30 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.244 30 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.244 30 G C -0.177 174.732 174.900 0.015 0.000 1.005 30 G CA -0.282 44.826 45.100 0.014 0.000 0.713 30 G HN 0.154 nan 8.290 nan 0.000 0.515 31 I N 0.869 121.452 120.570 0.022 0.000 2.328 31 I HA 0.359 4.529 4.170 -0.000 0.000 0.287 31 I C 0.822 176.952 176.117 0.023 0.000 1.012 31 I CA -0.937 60.379 61.300 0.026 0.000 1.195 31 I CB 1.094 39.119 38.000 0.042 0.000 1.350 31 I HN 0.090 nan 8.210 nan 0.000 0.464 32 R N 7.919 128.430 120.500 0.017 0.000 2.210 32 R HA 0.340 4.680 4.340 -0.000 0.000 0.338 32 R C -2.357 173.952 176.300 0.015 0.000 1.062 32 R CA -1.250 54.856 56.100 0.011 0.000 0.902 32 R CB 0.694 30.998 30.300 0.006 0.000 1.050 32 R HN 0.386 nan 8.270 nan 0.000 0.461 33 P HA 0.246 nan 4.420 nan 0.000 0.299 33 P C -0.765 176.534 177.300 -0.001 0.000 1.323 33 P CA -0.631 62.478 63.100 0.015 0.000 0.896 33 P CB 2.107 33.818 31.700 0.018 0.000 1.081 34 G N 3.642 112.443 108.800 0.002 0.000 2.416 34 G HA2 0.511 4.471 3.960 -0.000 0.000 0.324 34 G HA3 0.511 4.471 3.960 -0.000 0.000 0.324 34 G C -1.148 173.748 174.900 -0.007 0.000 1.194 34 G CA -0.602 44.490 45.100 -0.014 0.000 0.922 34 G HN 0.563 nan 8.290 nan 0.000 0.467 35 L N 4.072 125.286 121.223 -0.015 0.000 2.287 35 L HA 0.593 4.933 4.340 -0.000 0.000 0.287 35 L C -0.816 176.061 176.870 0.011 0.000 1.022 35 L CA -0.738 54.100 54.840 -0.003 0.000 0.814 35 L CB 1.145 43.194 42.059 -0.016 0.000 1.217 35 L HN 0.370 nan 8.230 nan 0.000 0.420 36 I N 6.126 126.714 120.570 0.030 0.000 2.328 36 I HA 0.306 4.476 4.170 -0.000 0.000 0.287 36 I C -0.152 176.073 176.117 0.180 0.000 1.012 36 I CA -0.287 61.052 61.300 0.065 0.000 1.195 36 I CB 1.418 39.409 38.000 -0.015 0.000 1.350 36 I HN 0.523 nan 8.210 nan 0.000 0.464 37 K N 6.364 126.896 120.400 0.220 0.000 2.259 37 K HA 0.426 4.746 4.320 -0.000 0.000 0.252 37 K C -1.250 175.507 176.600 0.262 0.000 0.936 37 K CA -0.602 55.840 56.287 0.259 0.000 0.810 37 K CB 1.817 34.383 32.500 0.110 0.000 1.143 37 K HN 0.520 nan 8.250 nan 0.000 0.427 38 H N 1.409 120.494 119.070 0.025 0.000 2.621 38 H HA 0.476 5.032 4.556 -0.000 0.000 0.360 38 H C -1.596 173.589 175.328 -0.238 0.000 1.163 38 H CA -0.088 55.740 56.048 -0.368 0.000 1.194 38 H CB 2.039 31.014 29.762 -1.311 0.000 1.649 38 H HN 0.796 nan 8.280 nan 0.000 0.532 39 T N 1.585 115.937 114.554 -0.338 0.000 3.395 39 T HA 0.133 4.483 4.350 -0.000 0.000 0.330 39 T C -0.045 174.595 174.700 -0.099 0.000 1.076 39 T CA -0.783 61.297 62.100 -0.033 0.000 1.070 39 T CB 0.412 69.280 68.868 -0.000 0.000 1.119 39 T HN 0.637 nan 8.240 nan 0.000 0.462 40 H N -0.064 119.102 119.070 0.160 0.000 2.568 40 H HA 0.069 4.625 4.556 -0.000 0.000 0.281 40 H C 0.432 175.830 175.328 0.117 0.000 1.028 40 H CA 0.798 56.933 56.048 0.144 0.000 1.199 40 H CB -0.158 29.691 29.762 0.145 0.000 1.352 40 H HN 0.600 nan 8.280 nan 0.000 0.605 41 H N 1.035 120.143 119.070 0.064 0.000 2.782 41 H HA 0.068 4.624 4.556 -0.000 0.000 0.285 41 H C 0.275 175.586 175.328 -0.029 0.000 1.093 41 H CA -0.621 55.441 56.048 0.023 0.000 1.410 41 H CB 0.108 29.882 29.762 0.020 0.000 1.439 41 H HN 0.261 nan 8.280 nan 0.000 0.469 52 S N 0.488 116.247 115.700 0.099 0.000 3.672 52 S HA -0.318 4.152 4.470 -0.000 0.000 0.319 52 S C 0.694 175.361 174.600 0.111 0.000 1.151 52 S CA 0.999 59.249 58.200 0.083 0.000 0.911 52 S CB -1.702 61.536 63.200 0.063 0.000 0.939 52 S HN 0.626 nan 8.310 nan 0.000 0.524 53 Y N 1.610 121.917 120.300 0.012 0.000 2.220 53 Y HA 0.005 4.555 4.550 -0.000 0.000 0.291 53 Y C 1.828 177.734 175.900 0.008 0.000 1.129 53 Y CA 2.106 60.211 58.100 0.010 0.000 1.161 53 Y CB -0.255 38.209 38.460 0.006 0.000 0.997 53 Y HN 0.405 nan 8.280 nan 0.000 0.522 54 E N 0.592 120.710 120.200 -0.137 0.000 2.038 54 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 54 E C 2.015 178.502 176.600 -0.188 0.000 1.000 54 E CA 1.609 57.873 56.400 -0.227 0.000 0.803 54 E CB -0.781 28.880 29.700 -0.066 0.000 0.750 54 E HN 0.460 nan 8.360 nan 0.000 0.448 55 L N 0.421 121.588 121.223 -0.093 0.000 2.549 55 L HA -0.041 4.299 4.340 -0.000 0.000 0.229 55 L C 2.319 179.146 176.870 -0.071 0.000 1.158 55 L CA 1.029 55.830 54.840 -0.065 0.000 0.842 55 L CB -0.538 41.506 42.059 -0.025 0.000 0.952 55 L HN -0.001 nan 8.230 nan 0.000 0.452 56 R N -0.353 120.085 120.500 -0.102 0.000 2.074 56 R HA 0.035 4.375 4.340 -0.000 0.000 0.218 56 R C 1.793 178.025 176.300 -0.112 0.000 1.137 56 R CA 0.305 56.362 56.100 -0.072 0.000 0.998 56 R CB 0.165 30.452 30.300 -0.021 0.000 0.895 56 R HN 0.050 nan 8.270 nan 0.000 0.442 57 K N 0.512 120.771 120.400 -0.234 0.000 2.515 57 K HA 0.011 4.331 4.320 -0.000 0.000 0.196 57 K C 1.482 177.989 176.600 -0.155 0.000 1.038 57 K CA 0.803 56.962 56.287 -0.214 0.000 0.967 57 K CB 0.236 32.508 32.500 -0.380 0.000 0.780 57 K HN 0.214 nan 8.250 nan 0.000 0.483 58 A N 0.046 122.779 122.820 -0.145 0.000 2.021 58 A HA 0.185 4.505 4.320 -0.000 0.000 0.216 58 A C 1.558 179.106 177.584 -0.059 0.000 1.163 58 A CA 1.466 53.446 52.037 -0.095 0.000 0.676 58 A CB 0.154 19.102 19.000 -0.087 0.000 0.818 58 A HN 0.353 nan 8.150 nan 0.000 0.453 59 G N -2.858 105.912 108.800 -0.051 0.000 3.732 59 G HA2 0.304 4.263 3.960 -0.000 0.000 0.220 59 G HA3 0.304 4.263 3.960 -0.000 0.000 0.220 59 G C 0.208 175.098 174.900 -0.018 0.000 0.903 59 G CA 0.099 45.181 45.100 -0.029 0.000 0.896 59 G HN 1.157 nan 8.290 nan 0.000 0.685 60 A N 1.155 123.964 122.820 -0.019 0.000 2.798 60 A HA 0.782 5.102 4.320 -0.000 0.000 0.316 60 A C 1.725 179.314 177.584 0.007 0.000 1.506 60 A CA 1.148 53.183 52.037 -0.004 0.000 1.162 60 A CB 0.060 19.058 19.000 -0.003 0.000 1.138 60 A HN 1.525 nan 8.150 nan 0.000 0.532 61 A N 1.985 124.813 122.820 0.012 0.000 2.009 61 A HA -0.170 4.150 4.320 -0.000 0.000 0.222 61 A C 1.071 178.678 177.584 0.039 0.000 1.175 61 A CA 1.558 53.609 52.037 0.023 0.000 0.651 61 A CB -0.179 18.836 19.000 0.025 0.000 0.815 61 A HN 0.752 nan 8.150 nan 0.000 0.459 62 Q N -0.456 119.368 119.800 0.040 0.000 2.337 62 Q HA 0.386 4.726 4.340 -0.000 0.000 0.260 62 Q C -1.549 174.481 176.000 0.050 0.000 0.982 62 Q CA -0.234 55.602 55.803 0.055 0.000 0.734 62 Q CB 1.992 30.767 28.738 0.063 0.000 1.272 62 Q HN 0.237 nan 8.270 nan 0.000 0.461 63 T N 3.043 117.632 114.554 0.058 0.000 2.779 63 T HA 0.557 4.907 4.350 -0.000 0.000 0.280 63 T C -0.272 174.478 174.700 0.083 0.000 0.987 63 T CA -0.504 61.630 62.100 0.056 0.000 0.966 63 T CB 0.732 69.631 68.868 0.051 0.000 0.933 63 T HN 0.568 nan 8.240 nan 0.000 0.442 64 I N 2.272 122.890 120.570 0.080 0.000 2.437 64 I HA 0.527 4.697 4.170 -0.000 0.000 0.279 64 I C -1.058 175.124 176.117 0.108 0.000 1.028 64 I CA -0.975 60.401 61.300 0.127 0.000 1.142 64 I CB 0.739 38.810 38.000 0.119 0.000 1.266 64 I HN 0.257 nan 8.210 nan 0.000 0.461 65 V N 7.961 127.956 119.914 0.135 0.000 2.370 65 V HA 0.406 4.526 4.120 -0.000 0.000 0.257 65 V C 1.201 177.388 176.094 0.154 0.000 1.064 65 V CA 0.065 62.433 62.300 0.113 0.000 0.975 65 V CB 0.075 31.956 31.823 0.097 0.000 1.067 65 V HN 0.860 nan 8.190 nan 0.000 0.485 66 A N 4.484 127.366 122.820 0.104 0.000 2.280 66 A HA 0.847 5.166 4.320 -0.000 0.000 0.268 66 A C 0.475 178.121 177.584 0.103 0.000 1.111 66 A CA 0.272 52.378 52.037 0.115 0.000 0.814 66 A CB 1.274 20.271 19.000 -0.005 0.000 1.093 66 A HN 0.784 nan 8.150 nan 0.000 0.498 67 S N -2.570 113.195 115.700 0.108 0.000 3.047 67 S HA 0.365 4.835 4.470 -0.000 0.000 0.308 67 S C -0.004 174.641 174.600 0.074 0.000 1.245 67 S CA 0.204 58.452 58.200 0.081 0.000 1.109 67 S CB 0.003 63.255 63.200 0.088 0.000 1.417 67 S HN 0.603 nan 8.310 nan 0.000 0.555 68 Q N 0.265 120.103 119.800 0.064 0.000 2.462 68 Q HA 0.379 4.719 4.340 -0.000 0.000 0.224 68 Q C 1.761 177.800 176.000 0.065 0.000 0.911 68 Q CA 0.496 56.331 55.803 0.055 0.000 0.925 68 Q CB -0.015 28.745 28.738 0.036 0.000 1.063 68 Q HN 0.407 nan 8.270 nan 0.000 0.572 69 Q N 0.575 120.411 119.800 0.060 0.000 2.163 69 Q HA 0.112 4.452 4.340 -0.000 0.000 0.198 69 Q C -0.096 175.943 176.000 0.064 0.000 0.954 69 Q CA 0.926 56.760 55.803 0.051 0.000 0.851 69 Q CB 0.456 29.213 28.738 0.032 0.000 0.928 69 Q HN 0.212 nan 8.270 nan 0.000 0.459 70 R N -1.253 119.303 120.500 0.093 0.000 2.780 70 R HA 0.438 4.778 4.340 -0.000 0.000 0.280 70 R C -1.443 174.982 176.300 0.209 0.000 1.016 70 R CA -0.842 55.318 56.100 0.100 0.000 0.854 70 R CB -0.172 30.115 30.300 -0.021 0.000 1.293 70 R HN 0.133 nan 8.270 nan 0.000 0.483 71 W N -0.600 120.701 121.300 0.003 0.000 3.127 71 W HA 0.898 5.558 4.660 -0.000 0.000 0.330 71 W C -1.691 174.831 176.519 0.005 0.000 1.187 71 W CA -1.223 56.125 57.345 0.004 0.000 1.198 71 W CB 1.800 31.262 29.460 0.003 0.000 1.408 71 W HN 0.857 nan 8.180 nan 0.000 0.529 72 A N 4.614 127.592 122.820 0.262 0.000 2.330 72 A HA 0.682 5.002 4.320 -0.000 0.000 0.313 72 A C -1.556 176.182 177.584 0.256 0.000 1.124 72 A CA -0.771 51.329 52.037 0.105 0.000 0.774 72 A CB 1.647 20.673 19.000 0.044 0.000 1.198 72 A HN 0.813 nan 8.150 nan 0.000 0.465 76 E N 2.140 122.374 120.200 0.057 0.000 2.242 76 E HA 0.595 4.945 4.350 -0.000 0.000 0.275 76 E C -0.069 176.556 176.600 0.040 0.000 1.002 76 E CA -0.573 55.853 56.400 0.044 0.000 0.841 76 E CB 1.702 31.422 29.700 0.033 0.000 1.109 76 E HN 0.781 nan 8.360 nan 0.000 0.394 77 T N -0.768 113.805 114.554 0.033 0.000 3.298 77 T HA 0.353 4.703 4.350 -0.000 0.000 0.318 77 T C -2.501 172.210 174.700 0.018 0.000 1.165 77 T CA -1.351 60.764 62.100 0.026 0.000 1.557 77 T CB 0.728 69.614 68.868 0.031 0.000 0.898 77 T HN 0.072 nan 8.240 nan 0.000 0.585 78 P HA 0.378 nan 4.420 nan 0.000 0.255 78 P C -0.250 177.055 177.300 0.009 0.000 1.427 78 P CA 0.147 63.254 63.100 0.012 0.000 0.863 78 P CB 0.435 32.141 31.700 0.010 0.000 1.444 79 D N -1.117 119.288 120.400 0.007 0.000 3.195 79 D HA 0.052 4.692 4.640 -0.000 0.000 0.245 79 D C -0.053 176.249 176.300 0.004 0.000 1.462 79 D CA 0.211 54.213 54.000 0.003 0.000 1.259 79 D CB 0.244 41.043 40.800 -0.002 0.000 1.199 79 D HN -0.058 nan 8.370 nan 0.000 0.345 80 E N 1.015 121.214 120.200 -0.000 0.000 2.145 80 E HA 0.256 4.606 4.350 -0.000 0.000 0.270 80 E C -1.124 175.481 176.600 0.009 0.000 0.906 80 E CA -0.556 55.844 56.400 -0.000 0.000 0.761 80 E CB 0.915 30.603 29.700 -0.020 0.000 1.116 80 E HN 0.162 nan 8.360 nan 0.000 0.408 81 E N 3.478 123.693 120.200 0.025 0.000 2.354 81 E HA 0.128 4.478 4.350 -0.000 0.000 0.269 81 E C -0.391 176.244 176.600 0.058 0.000 1.036 81 E CA -0.667 55.757 56.400 0.039 0.000 0.876 81 E CB 0.855 30.582 29.700 0.045 0.000 1.009 81 E HN 0.238 nan 8.360 nan 0.000 0.416 82 E N 3.213 123.463 120.200 0.084 0.000 2.265 82 E HA 0.100 4.449 4.350 -0.000 0.000 0.272 82 E C -0.244 176.490 176.600 0.223 0.000 1.067 82 E CA 0.115 56.594 56.400 0.132 0.000 0.900 82 E CB 0.775 30.591 29.700 0.193 0.000 1.017 82 E HN 0.599 nan 8.360 nan 0.000 0.431 83 L N 2.804 124.152 121.223 0.208 0.000 3.333 83 L HA 0.177 4.517 4.340 -0.000 0.000 0.299 83 L C 0.333 177.343 176.870 0.234 0.000 1.256 83 L CA -0.206 54.813 54.840 0.299 0.000 1.037 83 L CB 0.702 42.881 42.059 0.200 0.000 1.423 83 L HN 0.197 nan 8.230 nan 0.000 0.605 84 D N 1.097 121.608 120.400 0.186 0.000 2.411 84 D HA 0.185 4.825 4.640 -0.000 0.000 0.225 84 D C 1.136 177.510 176.300 0.123 0.000 1.156 84 D CA -0.083 53.998 54.000 0.135 0.000 0.874 84 D CB 1.070 41.946 40.800 0.126 0.000 1.034 84 D HN 0.097 nan 8.370 nan 0.000 0.502 85 L N 2.658 123.871 121.223 -0.016 0.000 2.042 85 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 85 L C 2.212 179.060 176.870 -0.037 0.000 1.076 85 L CA 0.979 55.736 54.840 -0.137 0.000 0.749 85 L CB -0.300 41.598 42.059 -0.269 0.000 0.893 85 L HN 0.415 nan 8.230 nan 0.000 0.432 86 Q N -0.373 119.432 119.800 0.009 0.000 2.197 86 Q HA -0.239 4.101 4.340 -0.000 0.000 0.207 86 Q C 1.899 177.944 176.000 0.075 0.000 0.984 86 Q CA 1.865 57.687 55.803 0.032 0.000 0.869 86 Q CB -0.329 28.438 28.738 0.048 0.000 0.906 86 Q HN 0.482 nan 8.270 nan 0.000 0.426 87 F N -0.599 119.346 119.950 -0.009 0.000 2.053 87 F HA -0.105 4.422 4.527 -0.000 0.000 0.292 87 F C 1.597 177.404 175.800 0.010 0.000 1.125 87 F CA 1.087 59.092 58.000 0.009 0.000 1.193 87 F CB -0.157 38.856 39.000 0.023 0.000 0.996 87 F HN 0.020 nan 8.300 nan 0.000 0.470 88 L N 0.300 121.514 121.223 -0.015 0.000 2.129 88 L HA -0.285 4.055 4.340 -0.000 0.000 0.212 88 L C 2.657 179.440 176.870 -0.145 0.000 1.087 88 L CA 1.150 55.931 54.840 -0.099 0.000 0.757 88 L CB -1.103 40.990 42.059 0.056 0.000 0.896 88 L HN 0.358 nan 8.230 nan 0.000 0.434 89 A N -0.112 122.640 122.820 -0.113 0.000 1.898 89 A HA -0.144 4.176 4.320 -0.000 0.000 0.214 89 A C 2.402 179.919 177.584 -0.113 0.000 1.183 89 A CA 1.415 53.395 52.037 -0.093 0.000 0.622 89 A CB -0.555 18.407 19.000 -0.064 0.000 0.824 89 A HN 0.486 nan 8.150 nan 0.000 0.444 90 S N -0.358 115.256 115.700 -0.143 0.000 2.595 90 S HA 0.037 4.507 4.470 -0.000 0.000 0.235 90 S C 1.110 175.595 174.600 -0.192 0.000 0.974 90 S CA 0.052 58.168 58.200 -0.139 0.000 0.942 90 S CB -0.193 62.938 63.200 -0.116 0.000 0.766 90 S HN 0.383 nan 8.310 nan 0.000 0.536 94 T N -0.188 114.365 114.554 -0.001 0.000 3.781 94 T HA 0.454 4.804 4.350 -0.000 0.000 0.286 94 T C 0.786 175.488 174.700 0.002 0.000 1.277 94 T CA 0.202 62.300 62.100 -0.003 0.000 1.136 94 T CB -0.007 68.856 68.868 -0.008 0.000 1.202 94 T HN 0.266 nan 8.240 nan 0.000 0.884 95 S N 0.491 116.195 115.700 0.007 0.000 2.752 95 S HA 0.235 4.705 4.470 -0.000 0.000 0.242 95 S C 0.530 175.136 174.600 0.010 0.000 0.914 95 S CA -0.703 57.502 58.200 0.009 0.000 1.427 95 S CB 0.078 63.286 63.200 0.014 0.000 1.244 95 S HN 0.497 nan 8.310 nan 0.000 0.655 96 K N 1.333 121.738 120.400 0.008 0.000 2.625 96 K HA 0.445 4.765 4.320 -0.000 0.000 0.190 96 K C -1.142 175.458 176.600 0.001 0.000 1.174 96 K CA -0.104 56.188 56.287 0.007 0.000 1.103 96 K CB 0.486 32.992 32.500 0.012 0.000 0.900 96 K HN 0.488 nan 8.250 nan 0.000 0.540 97 L N 0.822 122.045 121.223 0.001 0.000 2.422 97 L HA 0.439 4.779 4.340 -0.000 0.000 0.264 97 L C -0.021 176.852 176.870 0.005 0.000 0.984 97 L CA -0.606 54.234 54.840 0.001 0.000 0.819 97 L CB 2.209 44.265 42.059 -0.004 0.000 1.330 97 L HN -0.041 nan 8.230 nan 0.000 0.410 98 D N 1.457 121.864 120.400 0.012 0.000 2.473 98 D HA 0.191 4.831 4.640 -0.000 0.000 0.230 98 D C -0.231 176.088 176.300 0.030 0.000 1.097 98 D CA 0.284 54.292 54.000 0.013 0.000 0.861 98 D CB 2.180 42.988 40.800 0.012 0.000 1.114 98 D HN 0.056 nan 8.370 nan 0.000 0.500 99 L N 1.427 122.677 121.223 0.045 0.000 2.482 99 L HA 0.475 4.815 4.340 -0.000 0.000 0.263 99 L C -1.889 175.021 176.870 0.067 0.000 0.957 99 L CA -0.531 54.357 54.840 0.081 0.000 0.836 99 L CB 2.714 44.842 42.059 0.115 0.000 1.324 99 L HN -0.197 nan 8.230 nan 0.000 0.406 100 I N 5.156 125.772 120.570 0.077 0.000 2.410 100 I HA 0.365 4.535 4.170 -0.000 0.000 0.286 100 I C -0.347 175.812 176.117 0.070 0.000 1.009 100 I CA -0.524 60.805 61.300 0.049 0.000 1.111 100 I CB 1.953 39.964 38.000 0.018 0.000 1.262 100 I HN 0.405 nan 8.210 nan 0.000 0.443 101 L N 6.782 128.045 121.223 0.067 0.000 2.305 101 L HA 0.466 4.806 4.340 -0.000 0.000 0.281 101 L C -0.442 176.470 176.870 0.070 0.000 1.085 101 L CA -0.752 54.149 54.840 0.101 0.000 0.813 101 L CB 1.365 43.465 42.059 0.068 0.000 1.157 101 L HN 0.301 nan 8.230 nan 0.000 0.436 102 V N 3.320 123.287 119.914 0.089 0.000 2.384 102 V HA 0.423 4.543 4.120 -0.000 0.000 0.287 102 V C -0.126 176.047 176.094 0.132 0.000 1.020 102 V CA -0.543 61.779 62.300 0.037 0.000 0.850 102 V CB 1.509 33.290 31.823 -0.070 0.000 0.987 102 V HN 0.813 nan 8.190 nan 0.000 0.436 103 E N 3.548 123.861 120.200 0.189 0.000 2.331 103 E HA 0.575 4.925 4.350 -0.000 0.000 0.275 103 E C 0.500 177.297 176.600 0.328 0.000 0.895 103 E CA 0.108 56.641 56.400 0.222 0.000 0.753 103 E CB 2.109 31.886 29.700 0.129 0.000 1.216 103 E HN 0.868 nan 8.360 nan 0.000 0.434 104 G N 2.996 111.950 108.800 0.257 0.000 2.194 104 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.236 104 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.236 104 G C -0.408 174.530 174.900 0.062 0.000 0.987 104 G CA 0.049 45.256 45.100 0.178 0.000 0.635 104 G HN 0.366 nan 8.290 nan 0.000 0.520 105 F N 2.485 122.427 119.950 -0.012 0.000 2.335 105 F HA 0.522 5.049 4.527 -0.000 0.000 0.365 105 F C 0.930 176.696 175.800 -0.057 0.000 1.122 105 F CA -0.810 57.135 58.000 -0.092 0.000 1.151 105 F CB 1.124 40.098 39.000 -0.043 0.000 1.282 105 F HN -0.077 nan 8.300 nan 0.000 0.513 106 K N 1.835 122.262 120.400 0.046 0.000 2.355 106 K HA 0.071 4.391 4.320 -0.000 0.000 0.270 106 K C -0.147 176.529 176.600 0.126 0.000 1.003 106 K CA 0.023 56.336 56.287 0.043 0.000 0.957 106 K CB 0.110 32.627 32.500 0.028 0.000 0.939 106 K HN 0.658 nan 8.250 nan 0.000 0.482 107 H N 0.419 119.501 119.070 0.020 0.000 2.939 107 H HA -0.211 4.345 4.556 -0.000 0.000 0.313 107 H C -0.749 174.596 175.328 0.028 0.000 0.949 107 H CA 0.400 56.459 56.048 0.019 0.000 1.000 107 H CB -0.262 29.512 29.762 0.020 0.000 1.600 107 H HN 0.511 nan 8.280 nan 0.000 0.344 108 E N 1.550 121.838 120.200 0.146 0.000 2.458 108 E HA 0.398 4.748 4.350 -0.000 0.000 0.278 108 E C -1.030 175.557 176.600 -0.021 0.000 1.004 108 E CA -0.721 55.711 56.400 0.054 0.000 0.823 108 E CB 1.488 31.203 29.700 0.026 0.000 1.396 108 E HN 0.469 nan 8.360 nan 0.000 0.463 109 E N 1.536 121.653 120.200 -0.138 0.000 3.666 109 E HA 0.332 4.682 4.350 -0.000 0.000 0.230 109 E C -0.491 175.687 176.600 -0.703 0.000 1.235 109 E CA -0.010 56.151 56.400 -0.397 0.000 1.096 109 E CB 0.308 29.854 29.700 -0.257 0.000 1.287 109 E HN 0.412 nan 8.360 nan 0.000 0.406 110 I N -2.918 117.382 120.570 -0.449 0.000 3.436 110 I HA 0.818 4.988 4.170 -0.000 0.000 0.300 110 I C 0.206 176.244 176.117 -0.133 0.000 1.131 110 I CA -1.779 59.354 61.300 -0.279 0.000 1.001 110 I CB 0.934 38.853 38.000 -0.135 0.000 1.305 110 I HN 0.033 nan 8.210 nan 0.000 0.494 111 A N 1.698 124.506 122.820 -0.020 0.000 2.565 111 A HA 0.256 4.576 4.320 -0.000 0.000 0.237 111 A C -0.040 177.427 177.584 -0.196 0.000 1.053 111 A CA 0.479 52.487 52.037 -0.048 0.000 0.755 111 A CB -0.055 18.907 19.000 -0.063 0.000 0.980 111 A HN 0.718 nan 8.150 nan 0.000 0.506 112 K N 2.249 122.514 120.400 -0.225 0.000 2.525 112 K HA 0.597 4.917 4.320 -0.000 0.000 0.254 112 K C -1.871 174.528 176.600 -0.335 0.000 0.934 112 K CA -0.505 55.621 56.287 -0.268 0.000 0.802 112 K CB 1.393 33.809 32.500 -0.140 0.000 1.295 112 K HN 0.665 nan 8.250 nan 0.000 0.433 113 I N 3.777 124.060 120.570 -0.478 0.000 2.406 113 I HA 0.269 4.439 4.170 -0.000 0.000 0.290 113 I C -0.175 175.731 176.117 -0.352 0.000 0.999 113 I CA -1.106 59.913 61.300 -0.468 0.000 1.124 113 I CB 2.014 39.584 38.000 -0.717 0.000 1.289 113 I HN 0.246 nan 8.210 nan 0.000 0.441 114 V N 6.881 126.661 119.914 -0.224 0.000 2.743 114 V HA 0.428 4.548 4.120 -0.000 0.000 0.301 114 V C 0.202 176.255 176.094 -0.069 0.000 1.057 114 V CA -0.511 61.696 62.300 -0.155 0.000 1.006 114 V CB 1.783 33.511 31.823 -0.158 0.000 1.024 114 V HN 0.462 nan 8.190 nan 0.000 0.473 115 L N 3.286 124.502 121.223 -0.013 0.000 2.333 115 L HA 0.709 5.049 4.340 -0.000 0.000 0.269 115 L C -0.979 176.006 176.870 0.193 0.000 1.010 115 L CA -0.478 54.413 54.840 0.084 0.000 0.818 115 L CB 1.924 44.041 42.059 0.097 0.000 1.306 115 L HN 0.637 nan 8.230 nan 0.000 0.430 116 F N 1.286 121.281 119.950 0.074 0.000 2.688 116 F HA 0.543 5.070 4.527 -0.000 0.000 0.308 116 F C -1.427 174.443 175.800 0.118 0.000 1.117 116 F CA -0.587 57.502 58.000 0.150 0.000 0.976 116 F CB 1.717 40.803 39.000 0.143 0.000 1.291 116 F HN 0.329 nan 8.300 nan 0.000 0.439 117 R N 3.742 123.694 120.500 -0.913 0.000 2.549 117 R HA 0.191 4.531 4.340 -0.000 0.000 0.291 117 R C -1.831 174.043 176.300 -0.711 0.000 1.164 117 R CA -0.968 54.834 56.100 -0.496 0.000 0.973 117 R CB 1.675 31.843 30.300 -0.219 0.000 1.210 117 R HN 0.679 nan 8.270 nan 0.000 0.422 118 D N 0.693 120.939 120.400 -0.256 0.000 2.548 118 D HA 0.124 4.764 4.640 -0.000 0.000 0.231 118 D C 1.332 177.569 176.300 -0.104 0.000 1.142 118 D CA 2.672 56.669 54.000 -0.005 0.000 0.866 118 D CB 0.622 41.530 40.800 0.181 0.000 1.190 118 D HN 0.722 nan 8.370 nan 0.000 0.469 119 G N 2.190 110.939 108.800 -0.085 0.000 2.199 119 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.254 119 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.254 119 G C 0.759 175.572 174.900 -0.145 0.000 0.982 119 G CA 0.399 45.442 45.100 -0.095 0.000 0.632 119 G HN 0.914 nan 8.290 nan 0.000 0.529 120 A N 0.436 123.131 122.820 -0.208 0.000 2.503 120 A HA 0.609 4.929 4.320 -0.000 0.000 0.263 120 A C 2.265 179.676 177.584 -0.289 0.000 1.360 120 A CA 1.499 53.416 52.037 -0.201 0.000 0.969 120 A CB -1.049 17.845 19.000 -0.177 0.000 1.000 120 A HN 2.405 nan 8.150 nan 0.000 0.530 121 G N -0.672 107.942 108.800 -0.310 0.000 2.162 121 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.260 121 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.260 121 G C 0.022 174.493 174.900 -0.714 0.000 0.976 121 G CA 0.539 45.359 45.100 -0.466 0.000 0.655 121 G HN 0.749 nan 8.290 nan 0.000 0.533 122 H N -0.451 118.412 119.070 -0.345 0.000 2.771 122 H HA 0.465 5.021 4.556 -0.000 0.000 0.361 122 H C 0.277 175.554 175.328 -0.085 0.000 1.108 122 H CA -0.710 55.084 56.048 -0.423 0.000 1.201 122 H CB 1.268 30.366 29.762 -1.107 0.000 1.681 122 H HN 0.268 nan 8.280 nan 0.000 0.534 123 R N 2.525 123.094 120.500 0.116 0.000 2.500 123 R HA 0.164 4.504 4.340 -0.000 0.000 0.277 123 R C -1.477 174.957 176.300 0.224 0.000 1.026 123 R CA -1.711 54.502 56.100 0.188 0.000 1.058 123 R CB 1.127 31.475 30.300 0.080 0.000 1.078 123 R HN 0.394 nan 8.270 nan 0.000 0.509 124 P HA -0.189 nan 4.420 nan 0.000 0.216 124 P C 0.157 177.430 177.300 -0.043 0.000 1.150 124 P CA 1.489 64.444 63.100 -0.243 0.000 0.837 124 P CB 0.317 31.709 31.700 -0.513 0.000 0.786 125 E N 0.798 120.995 120.200 -0.006 0.000 2.233 125 E HA -0.198 4.152 4.350 -0.000 0.000 0.199 125 E C 1.684 178.326 176.600 0.071 0.000 1.004 125 E CA 1.158 57.567 56.400 0.016 0.000 0.819 125 E CB -0.935 28.776 29.700 0.018 0.000 0.738 125 E HN 0.538 nan 8.360 nan 0.000 0.478 126 E N 0.229 120.515 120.200 0.144 0.000 2.526 126 E HA -0.017 4.332 4.350 -0.000 0.000 0.198 126 E C -0.111 176.695 176.600 0.343 0.000 1.091 126 E CA -0.013 56.528 56.400 0.235 0.000 0.880 126 E CB -0.080 29.760 29.700 0.232 0.000 0.873 126 E HN 0.283 nan 8.360 nan 0.000 0.527 127 L N 1.170 122.520 121.223 0.212 0.000 2.334 127 L HA 0.268 4.608 4.340 -0.000 0.000 0.277 127 L C -0.196 176.668 176.870 -0.010 0.000 1.075 127 L CA -0.733 54.149 54.840 0.070 0.000 0.804 127 L CB 1.501 43.558 42.059 -0.004 0.000 1.174 127 L HN -0.158 nan 8.230 nan 0.000 0.438 128 V N 4.219 124.089 119.914 -0.074 0.000 2.409 128 V HA 0.287 4.407 4.120 -0.000 0.000 0.291 128 V C -0.169 175.878 176.094 -0.077 0.000 1.020 128 V CA -0.407 61.858 62.300 -0.060 0.000 0.848 128 V CB 1.788 33.577 31.823 -0.057 0.000 0.990 128 V HN 0.419 nan 8.190 nan 0.000 0.430 129 I N 5.247 125.781 120.570 -0.059 0.000 2.317 129 I HA 0.239 4.409 4.170 -0.000 0.000 0.286 129 I C 0.374 176.459 176.117 -0.054 0.000 1.119 129 I CA -0.504 60.758 61.300 -0.064 0.000 1.228 129 I CB 0.341 38.305 38.000 -0.060 0.000 1.476 129 I HN 0.766 nan 8.210 nan 0.000 0.514 130 D N 2.569 122.939 120.400 -0.050 0.000 2.358 130 D HA 0.167 4.807 4.640 -0.000 0.000 0.244 130 D C 1.148 177.392 176.300 -0.095 0.000 1.163 130 D CA -0.567 53.404 54.000 -0.048 0.000 0.945 130 D CB 0.735 41.534 40.800 -0.001 0.000 1.152 130 D HN 0.249 nan 8.370 nan 0.000 0.451 131 R N -0.563 119.833 120.500 -0.172 0.000 2.267 131 R HA -0.202 4.138 4.340 -0.000 0.000 0.259 131 R C 1.068 177.132 176.300 -0.394 0.000 1.192 131 R CA 1.469 57.386 56.100 -0.304 0.000 1.013 131 R CB -0.590 29.444 30.300 -0.443 0.000 0.877 131 R HN 0.564 nan 8.270 nan 0.000 0.474 132 H N -0.844 118.216 119.070 -0.017 0.000 2.586 132 H HA 0.197 4.753 4.556 -0.000 0.000 0.273 132 H C -0.131 175.158 175.328 -0.066 0.000 0.997 132 H CA -0.113 55.919 56.048 -0.027 0.000 1.177 132 H CB 0.461 30.206 29.762 -0.027 0.000 1.471 132 H HN -0.076 nan 8.280 nan 0.000 0.538 133 V N 4.132 124.040 119.914 -0.010 0.000 2.405 133 V HA -0.009 4.111 4.120 -0.000 0.000 0.264 133 V C 1.862 177.925 176.094 -0.053 0.000 1.048 133 V CA 0.103 62.367 62.300 -0.060 0.000 0.966 133 V CB 0.376 32.154 31.823 -0.075 0.000 1.015 133 V HN 0.360 nan 8.190 nan 0.000 0.477 134 I N 2.096 122.615 120.570 -0.085 0.000 3.603 134 I HA 0.689 4.859 4.170 -0.000 0.000 0.297 134 I C 0.709 176.852 176.117 0.044 0.000 1.269 134 I CA 0.421 61.713 61.300 -0.013 0.000 1.361 134 I CB 0.266 38.186 38.000 -0.134 0.000 1.063 134 I HN 0.582 nan 8.210 nan 0.000 0.448 135 A N 0.297 123.058 122.820 -0.098 0.000 2.586 135 A HA 0.610 4.930 4.320 -0.000 0.000 0.298 135 A C -1.325 176.130 177.584 -0.216 0.000 1.013 135 A CA -0.441 51.477 52.037 -0.199 0.000 0.707 135 A CB 0.850 19.563 19.000 -0.479 0.000 1.276 135 A HN -0.079 nan 8.150 nan 0.000 0.414 136 V N 0.817 120.619 119.914 -0.186 0.000 2.547 136 V HA 0.756 4.876 4.120 -0.000 0.000 0.299 136 V C 0.541 176.557 176.094 -0.131 0.000 1.040 136 V CA 0.202 62.420 62.300 -0.136 0.000 0.913 136 V CB 1.746 33.509 31.823 -0.101 0.000 0.992 136 V HN 1.798 nan 8.190 nan 0.000 0.449 137 A N 3.462 126.240 122.820 -0.070 0.000 2.328 137 A HA 0.726 5.045 4.320 -0.000 0.000 0.318 137 A C -0.084 177.538 177.584 0.063 0.000 1.347 137 A CA -0.264 51.752 52.037 -0.035 0.000 0.842 137 A CB 1.095 20.082 19.000 -0.022 0.000 1.148 137 A HN 0.714 nan 8.150 nan 0.000 0.499 138 S N 0.583 116.328 115.700 0.075 0.000 2.745 138 S HA 0.515 4.985 4.470 -0.000 0.000 0.292 138 S C 0.343 175.019 174.600 0.126 0.000 1.133 138 S CA 0.018 58.327 58.200 0.181 0.000 0.998 138 S CB 0.924 64.233 63.200 0.181 0.000 1.087 138 S HN 0.725 nan 8.310 nan 0.000 0.551 139 D N 0.460 120.956 120.400 0.160 0.000 2.440 139 D HA 0.283 4.923 4.640 -0.000 0.000 0.216 139 D C -0.217 176.141 176.300 0.096 0.000 1.150 139 D CA -0.001 54.056 54.000 0.095 0.000 0.832 139 D CB 0.071 40.912 40.800 0.069 0.000 0.992 139 D HN 0.172 nan 8.370 nan 0.000 0.502 140 V N 0.113 120.097 119.914 0.118 0.000 3.098 140 V HA 0.313 4.433 4.120 -0.000 0.000 0.294 140 V C -2.587 173.539 176.094 0.054 0.000 1.351 140 V CA -1.686 60.668 62.300 0.090 0.000 0.999 140 V CB 2.667 34.568 31.823 0.130 0.000 1.104 140 V HN -0.166 nan 8.190 nan 0.000 0.438 141 P HA 0.408 nan 4.420 nan 0.000 0.269 141 P C -1.294 175.992 177.300 -0.023 0.000 1.209 141 P CA 0.091 63.191 63.100 -0.001 0.000 0.776 141 P CB 0.389 32.089 31.700 -0.001 0.000 0.876 142 L N 2.500 123.693 121.223 -0.050 0.000 2.455 142 L HA 0.373 4.713 4.340 -0.000 0.000 0.264 142 L C -0.087 176.741 176.870 -0.070 0.000 0.968 142 L CA -0.755 54.032 54.840 -0.087 0.000 0.827 142 L CB 2.041 44.008 42.059 -0.153 0.000 1.317 142 L HN 0.194 nan 8.230 nan 0.000 0.407 143 N N 4.347 123.009 118.700 -0.064 0.000 2.663 143 N HA 0.452 5.192 4.740 -0.000 0.000 0.250 143 N C -1.222 174.256 175.510 -0.052 0.000 1.129 143 N CA -0.084 52.937 53.050 -0.048 0.000 0.995 143 N CB 0.319 38.785 38.487 -0.035 0.000 1.324 143 N HN 0.356 nan 8.380 nan 0.000 0.512 144 L N -1.127 120.063 121.223 -0.054 0.000 2.465 144 L HA 0.544 4.884 4.340 -0.000 0.000 0.257 144 L C -0.675 176.169 176.870 -0.042 0.000 0.988 144 L CA -0.937 53.872 54.840 -0.051 0.000 0.827 144 L CB 1.406 43.424 42.059 -0.068 0.000 1.397 144 L HN -0.104 nan 8.230 nan 0.000 0.410 145 D N 1.940 122.320 120.400 -0.034 0.000 2.558 145 D HA 0.449 5.089 4.640 -0.000 0.000 0.221 145 D C -0.691 175.595 176.300 -0.025 0.000 1.143 145 D CA 0.376 54.361 54.000 -0.025 0.000 1.010 145 D CB 1.248 42.037 40.800 -0.017 0.000 1.068 145 D HN 0.446 nan 8.370 nan 0.000 0.511 146 V N 0.518 120.414 119.914 -0.030 0.000 2.971 146 V HA 0.367 4.487 4.120 -0.000 0.000 0.281 146 V C -0.946 175.122 176.094 -0.044 0.000 1.470 146 V CA -1.090 61.193 62.300 -0.028 0.000 0.966 146 V CB 1.990 33.787 31.823 -0.043 0.000 1.156 146 V HN 0.484 nan 8.190 nan 0.000 0.441 147 A N 6.778 129.585 122.820 -0.022 0.000 2.498 147 A HA 0.059 4.379 4.320 -0.000 0.000 0.287 147 A C -0.103 177.383 177.584 -0.163 0.000 1.000 147 A CA 0.955 52.951 52.037 -0.068 0.000 1.036 147 A CB -0.527 18.448 19.000 -0.041 0.000 0.842 147 A HN 1.137 nan 8.150 nan 0.000 0.474 148 L N 4.874 126.022 121.223 -0.124 0.000 2.257 148 L HA 0.526 4.866 4.340 -0.000 0.000 0.290 148 L C -0.610 176.175 176.870 -0.140 0.000 1.044 148 L CA -0.445 54.320 54.840 -0.125 0.000 0.810 148 L CB 0.593 42.606 42.059 -0.077 0.000 1.193 148 L HN 0.657 nan 8.230 nan 0.000 0.425 149 L N 3.288 124.403 121.223 -0.180 0.000 2.322 149 L HA 0.413 4.753 4.340 -0.000 0.000 0.269 149 L C -0.481 176.345 176.870 -0.074 0.000 1.012 149 L CA -0.852 53.893 54.840 -0.158 0.000 0.815 149 L CB 1.885 43.783 42.059 -0.268 0.000 1.295 149 L HN 0.498 nan 8.230 nan 0.000 0.438 150 D N 0.797 121.173 120.400 -0.040 0.000 2.325 150 D HA 0.124 4.764 4.640 -0.000 0.000 0.251 150 D C 0.797 177.101 176.300 0.007 0.000 1.196 150 D CA 0.043 54.041 54.000 -0.004 0.000 0.866 150 D CB 1.064 41.866 40.800 0.004 0.000 1.101 150 D HN 0.466 nan 8.370 nan 0.000 0.476 151 I N 3.386 123.971 120.570 0.025 0.000 2.756 151 I HA -0.172 3.998 4.170 -0.000 0.000 0.262 151 I C 0.705 176.842 176.117 0.033 0.000 1.225 151 I CA 0.871 62.194 61.300 0.037 0.000 1.472 151 I CB 0.016 38.050 38.000 0.056 0.000 1.094 151 I HN 0.412 nan 8.210 nan 0.000 0.454 152 N N 0.142 118.858 118.700 0.026 0.000 2.280 152 N HA -0.033 4.707 4.740 -0.000 0.000 0.192 152 N C -0.276 175.247 175.510 0.021 0.000 1.109 152 N CA 0.021 53.084 53.050 0.021 0.000 0.855 152 N CB 0.222 38.719 38.487 0.018 0.000 0.974 152 N HN 0.174 nan 8.380 nan 0.000 0.482 153 D N 0.402 120.816 120.400 0.023 0.000 2.505 153 D HA 0.113 4.753 4.640 -0.000 0.000 0.242 153 D C 0.996 177.316 176.300 0.035 0.000 1.136 153 D CA -0.405 53.611 54.000 0.026 0.000 0.954 153 D CB 0.418 41.232 40.800 0.023 0.000 1.002 153 D HN -0.206 nan 8.370 nan 0.000 0.512 154 V N 2.950 122.884 119.914 0.033 0.000 2.255 154 V HA -0.213 3.907 4.120 -0.000 0.000 0.247 154 V C 2.280 178.406 176.094 0.054 0.000 1.051 154 V CA 1.480 63.805 62.300 0.041 0.000 1.018 154 V CB -0.384 31.455 31.823 0.027 0.000 0.641 154 V HN 0.499 nan 8.190 nan 0.000 0.445 155 E N 0.609 120.836 120.200 0.045 0.000 2.160 155 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 155 E C 2.321 178.961 176.600 0.067 0.000 0.991 155 E CA 1.521 57.952 56.400 0.052 0.000 0.810 155 E CB -0.704 29.020 29.700 0.040 0.000 0.742 155 E HN 0.657 nan 8.360 nan 0.000 0.466 156 G N 1.281 110.118 108.800 0.062 0.000 2.402 156 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.216 156 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.216 156 G C 1.698 176.662 174.900 0.106 0.000 1.162 156 G CA 0.417 45.560 45.100 0.072 0.000 0.777 156 G HN 0.204 nan 8.290 nan 0.000 0.539 157 L N 0.544 121.825 121.223 0.097 0.000 1.976 157 L HA -0.074 4.266 4.340 -0.000 0.000 0.209 157 L C 3.370 180.362 176.870 0.203 0.000 1.071 157 L CA 1.563 56.484 54.840 0.134 0.000 0.746 157 L CB -0.437 41.692 42.059 0.118 0.000 0.890 157 L HN 0.318 nan 8.230 nan 0.000 0.432 158 A N -0.110 122.803 122.820 0.154 0.000 1.903 158 A HA -0.327 3.993 4.320 -0.000 0.000 0.219 158 A C 1.865 179.545 177.584 0.160 0.000 1.191 158 A CA 2.341 54.466 52.037 0.148 0.000 0.638 158 A CB -0.900 18.160 19.000 0.098 0.000 0.823 158 A HN 0.574 nan 8.150 nan 0.000 0.451 159 D N -1.296 119.193 120.400 0.148 0.000 2.104 159 D HA -0.173 4.467 4.640 -0.000 0.000 0.194 159 D C 1.677 178.079 176.300 0.171 0.000 0.994 159 D CA 1.584 55.664 54.000 0.134 0.000 0.830 159 D CB -0.496 40.375 40.800 0.118 0.000 0.959 159 D HN 0.516 nan 8.370 nan 0.000 0.452 160 F N 1.903 121.899 119.950 0.077 0.000 2.069 160 F HA -0.251 4.276 4.527 -0.000 0.000 0.298 160 F C 2.311 178.196 175.800 0.141 0.000 1.113 160 F CA 1.150 59.203 58.000 0.088 0.000 1.214 160 F CB -0.448 38.586 39.000 0.056 0.000 0.978 160 F HN -0.238 nan 8.300 nan 0.000 0.474 161 V N 0.080 120.148 119.914 0.257 0.000 2.219 161 V HA -0.376 3.744 4.120 -0.000 0.000 0.248 161 V C 2.439 178.639 176.094 0.177 0.000 1.053 161 V CA 2.035 64.463 62.300 0.213 0.000 1.009 161 V CB -1.051 30.923 31.823 0.252 0.000 0.636 161 V HN 0.313 nan 8.190 nan 0.000 0.445 162 V N -0.199 119.792 119.914 0.128 0.000 2.277 162 V HA -0.373 3.747 4.120 -0.000 0.000 0.253 162 V C 2.406 178.509 176.094 0.015 0.000 1.067 162 V CA 2.525 64.870 62.300 0.074 0.000 1.047 162 V CB -0.805 31.055 31.823 0.061 0.000 0.649 162 V HN 0.657 nan 8.190 nan 0.000 0.447 163 E N -1.480 118.709 120.200 -0.018 0.000 2.051 163 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 163 E C 1.187 177.713 176.600 -0.124 0.000 0.991 163 E CA 0.988 57.342 56.400 -0.076 0.000 0.799 163 E CB -0.122 29.522 29.700 -0.094 0.000 0.748 163 E HN 0.684 nan 8.360 nan 0.000 0.449 167 K N 1.057 121.290 120.400 -0.280 0.000 2.442 167 K HA -0.019 4.301 4.320 -0.000 0.000 0.198 167 K C 1.544 177.957 176.600 -0.311 0.000 1.042 167 K CA 0.898 57.032 56.287 -0.254 0.000 0.958 167 K CB 0.200 32.564 32.500 -0.227 0.000 0.766 167 K HN 0.199 nan 8.250 nan 0.000 0.474 168 Q N -0.207 119.322 119.800 -0.451 0.000 2.391 168 Q HA 0.096 4.436 4.340 -0.000 0.000 0.211 168 Q C 0.383 176.220 176.000 -0.271 0.000 0.908 168 Q CA 0.264 55.812 55.803 -0.425 0.000 0.920 168 Q CB 0.482 28.794 28.738 -0.710 0.000 1.056 168 Q HN 0.304 nan 8.270 nan 0.000 0.523 169 N N 0.000 118.558 118.700 -0.236 0.000 1.763 169 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 169 N CA 0.000 52.957 53.050 -0.155 0.000 0.885 169 N CB 0.000 38.405 38.487 -0.137 0.000 1.341 169 N HN 0.000 nan 8.380 nan 0.000 0.667