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 2f1r_1_A DATA FIRST_RESID 3 DATA SEQUENCE LILSIVGTSD SGKTTLITRM MPILRERGLR VAVVKRXXXX XXXXXXXXKD DATA SEQUENCE SWKIYNSGAD VVIASPVKLA FIRRVSEEEG NDLDWIYERY LSDYDLVITE DATA SEQUENCE GFSKAGKDRI VVVKKPEEVE HFRQGRILAV VCDERVDGHK WFRRDEVERI DATA SEQUENCE AEFILSLLRE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.879 176.870 0.016 0.000 1.165 3 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 3 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 4 I N 4.621 125.169 120.570 -0.037 0.000 2.362 4 I HA 0.507 4.677 4.170 -0.000 0.000 0.289 4 I C -0.862 175.244 176.117 -0.019 0.000 0.994 4 I CA -0.831 60.455 61.300 -0.025 0.000 1.158 4 I CB 1.932 39.890 38.000 -0.071 0.000 1.315 4 I HN 0.367 nan 8.210 nan 0.000 0.451 5 L N 5.981 127.201 121.223 -0.005 0.000 2.356 5 L HA 0.505 4.845 4.340 -0.000 0.000 0.277 5 L C -0.304 176.577 176.870 0.017 0.000 0.996 5 L CA 0.145 54.989 54.840 0.007 0.000 0.822 5 L CB 1.860 43.922 42.059 0.004 0.000 1.256 5 L HN 0.465 nan 8.230 nan 0.000 0.413 6 S N 5.738 121.460 115.700 0.037 0.000 2.537 6 S HA 0.596 5.065 4.470 -0.000 0.000 0.275 6 S C -0.288 174.340 174.600 0.047 0.000 1.272 6 S CA -0.478 57.757 58.200 0.057 0.000 1.050 6 S CB 0.857 64.112 63.200 0.091 0.000 0.961 6 S HN 0.393 nan 8.310 nan 0.000 0.496 7 I N 4.492 125.086 120.570 0.040 0.000 2.330 7 I HA 0.331 4.500 4.170 -0.000 0.000 0.286 7 I C 0.224 176.333 176.117 -0.014 0.000 1.025 7 I CA -0.566 60.739 61.300 0.008 0.000 1.197 7 I CB 0.341 38.343 38.000 0.003 0.000 1.358 7 I HN 0.413 nan 8.210 nan 0.000 0.467 8 V N 3.324 123.189 119.914 -0.083 0.000 3.103 8 V HA 1.149 5.269 4.120 -0.000 0.000 0.318 8 V C 0.113 175.933 176.094 -0.456 0.000 1.114 8 V CA -0.218 61.974 62.300 -0.180 0.000 1.020 8 V CB 1.767 33.530 31.823 -0.101 0.000 1.085 8 V HN 0.964 nan 8.190 nan 0.000 0.446 9 G N 1.298 109.684 108.800 -0.689 0.000 2.339 9 G HA2 0.283 4.242 3.960 -0.000 0.000 0.275 9 G HA3 0.283 4.242 3.960 -0.000 0.000 0.275 9 G C 0.297 175.023 174.900 -0.289 0.000 1.323 9 G CA 0.561 45.089 45.100 -0.953 0.000 0.927 9 G HN 1.883 nan 8.290 nan 0.000 0.486 10 T N -2.514 111.973 114.554 -0.112 0.000 3.065 10 T HA 0.454 4.803 4.350 -0.000 0.000 0.252 10 T C 1.113 175.826 174.700 0.021 0.000 1.099 10 T CA 1.393 63.529 62.100 0.059 0.000 1.063 10 T CB 0.354 69.287 68.868 0.109 0.000 0.948 10 T HN 1.341 nan 8.240 nan 0.000 0.506 11 S N 0.939 116.631 115.700 -0.014 0.000 2.520 11 S HA 0.326 4.796 4.470 -0.000 0.000 0.324 11 S C 0.369 174.961 174.600 -0.013 0.000 1.069 11 S CA -0.676 57.520 58.200 -0.007 0.000 1.121 11 S CB 0.732 63.928 63.200 -0.006 0.000 0.971 11 S HN 0.126 nan 8.310 nan 0.000 0.463 12 D N 2.787 123.183 120.400 -0.005 0.000 2.133 12 D HA -0.135 4.505 4.640 -0.000 0.000 0.195 12 D C 2.144 178.439 176.300 -0.008 0.000 0.997 12 D CA 2.015 56.012 54.000 -0.006 0.000 0.840 12 D CB -0.086 40.711 40.800 -0.004 0.000 0.947 12 D HN 0.661 nan 8.370 nan 0.000 0.452 13 S N -0.817 114.879 115.700 -0.006 0.000 2.387 13 S HA -0.005 4.465 4.470 -0.000 0.000 0.226 13 S C 2.177 176.773 174.600 -0.008 0.000 1.026 13 S CA 1.309 59.505 58.200 -0.006 0.000 0.972 13 S CB -0.347 62.850 63.200 -0.004 0.000 0.814 13 S HN 0.212 nan 8.310 nan 0.000 0.477 14 G N 1.414 110.208 108.800 -0.010 0.000 2.448 14 G HA2 -0.012 3.947 3.960 -0.000 0.000 0.218 14 G HA3 -0.012 3.947 3.960 -0.000 0.000 0.218 14 G C 1.537 176.426 174.900 -0.019 0.000 1.135 14 G CA 0.397 45.490 45.100 -0.012 0.000 0.784 14 G HN 0.560 nan 8.290 nan 0.000 0.543 15 K N 0.107 120.493 120.400 -0.023 0.000 2.002 15 K HA -0.061 4.259 4.320 -0.000 0.000 0.209 15 K C 2.726 179.317 176.600 -0.014 0.000 1.048 15 K CA 1.681 57.954 56.287 -0.024 0.000 0.930 15 K CB -0.404 32.081 32.500 -0.025 0.000 0.714 15 K HN 0.175 nan 8.250 nan 0.000 0.438 16 T N 0.680 115.229 114.554 -0.010 0.000 2.821 16 T HA -0.114 4.236 4.350 -0.000 0.000 0.267 16 T C 1.988 176.682 174.700 -0.010 0.000 1.046 16 T CA 1.646 63.742 62.100 -0.007 0.000 1.139 16 T CB -0.328 68.537 68.868 -0.005 0.000 0.871 16 T HN 0.244 nan 8.240 nan 0.000 0.454 17 T N 2.232 116.779 114.554 -0.011 0.000 2.737 17 T HA -0.011 4.338 4.350 -0.000 0.000 0.265 17 T C 1.900 176.589 174.700 -0.017 0.000 1.038 17 T CA 0.779 62.871 62.100 -0.013 0.000 1.144 17 T CB -0.457 68.404 68.868 -0.011 0.000 0.866 17 T HN 0.115 nan 8.240 nan 0.000 0.434 18 L N 1.093 122.304 121.223 -0.020 0.000 2.012 18 L HA -0.026 4.313 4.340 -0.000 0.000 0.210 18 L C 2.133 178.987 176.870 -0.027 0.000 1.073 18 L CA 1.589 56.412 54.840 -0.028 0.000 0.748 18 L CB -0.629 41.413 42.059 -0.030 0.000 0.891 18 L HN 0.292 nan 8.230 nan 0.000 0.431 19 I N -0.838 119.721 120.570 -0.019 0.000 2.163 19 I HA -0.338 3.832 4.170 -0.000 0.000 0.243 19 I C 2.433 178.540 176.117 -0.016 0.000 1.085 19 I CA 1.911 63.201 61.300 -0.016 0.000 1.347 19 I CB -0.786 37.209 38.000 -0.010 0.000 1.044 19 I HN 0.512 nan 8.210 nan 0.000 0.408 20 T N -1.475 113.070 114.554 -0.014 0.000 2.857 20 T HA -0.089 4.261 4.350 -0.000 0.000 0.266 20 T C 2.036 176.728 174.700 -0.015 0.000 1.048 20 T CA 0.615 62.708 62.100 -0.012 0.000 1.139 20 T CB -0.316 68.546 68.868 -0.010 0.000 0.874 20 T HN 0.251 nan 8.240 nan 0.000 0.455 21 R N 0.391 120.880 120.500 -0.019 0.000 2.096 21 R HA 0.140 4.480 4.340 -0.000 0.000 0.235 21 R C 2.686 178.970 176.300 -0.027 0.000 1.127 21 R CA 1.587 57.673 56.100 -0.022 0.000 0.968 21 R CB -0.410 29.874 30.300 -0.026 0.000 0.861 21 R HN 0.449 nan 8.270 nan 0.000 0.440 22 M N -0.458 119.124 119.600 -0.031 0.000 2.200 22 M HA -0.137 4.343 4.480 -0.000 0.000 0.265 22 M C 2.256 178.542 176.300 -0.023 0.000 1.066 22 M CA 1.157 56.436 55.300 -0.035 0.000 1.127 22 M CB -0.219 32.356 32.600 -0.041 0.000 1.379 22 M HN 0.084 nan 8.290 nan 0.000 0.420 23 M N 1.156 120.746 119.600 -0.016 0.000 2.151 23 M HA -0.160 4.319 4.480 -0.000 0.000 0.256 23 M C -0.985 175.312 176.300 -0.005 0.000 1.072 23 M CA 2.451 57.746 55.300 -0.008 0.000 1.090 23 M CB -1.586 31.011 32.600 -0.005 0.000 1.294 23 M HN -0.077 nan 8.290 nan 0.000 0.415 24 P HA -0.120 nan 4.420 nan 0.000 0.216 24 P C 1.537 178.833 177.300 -0.007 0.000 1.150 24 P CA 1.446 64.543 63.100 -0.005 0.000 0.843 24 P CB -0.263 31.433 31.700 -0.007 0.000 0.787 25 I N -1.523 119.040 120.570 -0.012 0.000 2.202 25 I HA -0.201 3.969 4.170 -0.000 0.000 0.242 25 I C 2.382 178.492 176.117 -0.011 0.000 1.091 25 I CA 1.355 62.647 61.300 -0.014 0.000 1.368 25 I CB -1.139 36.847 38.000 -0.022 0.000 1.058 25 I HN -0.165 nan 8.210 nan 0.000 0.410 26 L N -0.179 121.038 121.223 -0.011 0.000 2.012 26 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 26 L C 2.744 179.615 176.870 0.002 0.000 1.073 26 L CA 1.268 56.105 54.840 -0.006 0.000 0.748 26 L CB -0.731 41.325 42.059 -0.004 0.000 0.891 26 L HN 0.182 nan 8.230 nan 0.000 0.431 27 R N 0.051 120.554 120.500 0.006 0.000 2.092 27 R HA -0.124 4.216 4.340 -0.000 0.000 0.231 27 R C 2.114 178.417 176.300 0.005 0.000 1.119 27 R CA 0.923 57.029 56.100 0.010 0.000 0.970 27 R CB -0.622 29.686 30.300 0.013 0.000 0.864 27 R HN 0.297 nan 8.270 nan 0.000 0.440 28 E N 0.646 120.847 120.200 0.000 0.000 2.209 28 E HA -0.129 4.221 4.350 -0.000 0.000 0.196 28 E C 1.397 177.995 176.600 -0.002 0.000 0.993 28 E CA 0.827 57.226 56.400 -0.002 0.000 0.819 28 E CB -0.138 29.560 29.700 -0.003 0.000 0.745 28 E HN 0.142 nan 8.360 nan 0.000 0.477 29 R N -0.101 120.398 120.500 -0.002 0.000 2.340 29 R HA 0.122 4.462 4.340 -0.000 0.000 0.215 29 R C 0.878 177.177 176.300 -0.001 0.000 1.017 29 R CA 0.613 56.712 56.100 -0.002 0.000 1.111 29 R CB -0.632 29.666 30.300 -0.003 0.000 1.049 29 R HN 0.188 nan 8.270 nan 0.000 0.490 30 G N 1.503 110.303 108.800 -0.000 0.000 2.361 30 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.294 30 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.294 30 G C 0.009 174.910 174.900 0.002 0.000 1.004 30 G CA 0.033 45.133 45.100 -0.001 0.000 0.870 30 G HN 0.162 nan 8.290 nan 0.000 0.510 31 L N 0.050 121.279 121.223 0.010 0.000 2.367 31 L HA 0.354 4.694 4.340 -0.000 0.000 0.275 31 L C 1.297 178.191 176.870 0.041 0.000 1.129 31 L CA -0.229 54.625 54.840 0.022 0.000 0.839 31 L CB 0.785 42.859 42.059 0.024 0.000 1.133 31 L HN 0.243 nan 8.230 nan 0.000 0.453 32 R N 2.701 123.230 120.500 0.049 0.000 2.296 32 R HA 0.411 4.751 4.340 -0.000 0.000 0.323 32 R C -0.872 175.583 176.300 0.259 0.000 1.067 32 R CA -0.295 55.865 56.100 0.101 0.000 0.946 32 R CB 0.642 30.920 30.300 -0.038 0.000 0.991 32 R HN 0.344 nan 8.270 nan 0.000 0.448 33 V N 2.162 122.229 119.914 0.255 0.000 2.555 33 V HA 0.688 4.808 4.120 -0.000 0.000 0.302 33 V C -0.137 175.957 176.094 -0.001 0.000 1.038 33 V CA -0.947 61.446 62.300 0.155 0.000 0.887 33 V CB 1.820 33.678 31.823 0.057 0.000 0.991 33 V HN 0.855 nan 8.190 nan 0.000 0.434 34 A N 3.587 126.236 122.820 -0.286 0.000 2.365 34 A HA 0.895 5.215 4.320 -0.000 0.000 0.318 34 A C -1.009 176.433 177.584 -0.238 0.000 1.091 34 A CA -0.614 51.145 52.037 -0.463 0.000 0.763 34 A CB 1.889 20.263 19.000 -1.043 0.000 1.248 34 A HN 0.669 nan 8.150 nan 0.000 0.442 35 V N 2.387 122.201 119.914 -0.166 0.000 2.417 35 V HA 0.415 4.535 4.120 -0.000 0.000 0.291 35 V C -0.325 175.713 176.094 -0.093 0.000 1.024 35 V CA -0.494 61.748 62.300 -0.096 0.000 0.861 35 V CB 1.487 33.281 31.823 -0.049 0.000 0.985 35 V HN 0.635 nan 8.190 nan 0.000 0.436 36 V N 6.282 126.146 119.914 -0.084 0.000 2.370 36 V HA 0.542 4.661 4.120 -0.000 0.000 0.279 36 V C 0.019 176.169 176.094 0.093 0.000 1.029 36 V CA -0.626 61.630 62.300 -0.074 0.000 0.870 36 V CB 1.266 32.949 31.823 -0.233 0.000 0.984 36 V HN 1.016 nan 8.190 nan 0.000 0.451 37 K N 4.636 125.138 120.400 0.169 0.000 2.435 37 K HA 0.740 5.060 4.320 -0.000 0.000 0.251 37 K C -0.682 176.067 176.600 0.249 0.000 0.954 37 K CA -1.145 55.288 56.287 0.243 0.000 0.820 37 K CB 2.462 35.023 32.500 0.101 0.000 1.292 37 K HN 0.291 nan 8.250 nan 0.000 0.436 52 D N 0.015 120.518 120.400 0.172 0.000 2.149 52 D HA -0.080 4.560 4.640 -0.000 0.000 0.201 52 D C 1.518 177.915 176.300 0.161 0.000 0.972 52 D CA 1.741 55.834 54.000 0.155 0.000 0.835 52 D CB 0.110 40.970 40.800 0.100 0.000 0.966 52 D HN 0.366 nan 8.370 nan 0.000 0.476 53 S N -0.458 115.345 115.700 0.173 0.000 2.383 53 S HA -0.163 4.307 4.470 -0.000 0.000 0.227 53 S C 1.993 176.721 174.600 0.212 0.000 1.026 53 S CA 0.435 58.735 58.200 0.168 0.000 0.981 53 S CB -0.886 62.403 63.200 0.149 0.000 0.818 53 S HN 0.433 nan 8.310 nan 0.000 0.472 54 W N 2.755 124.103 121.300 0.079 0.000 2.335 54 W HA -0.053 4.607 4.660 -0.001 0.000 0.311 54 W C 2.148 178.742 176.519 0.124 0.000 1.213 54 W CA 1.665 59.063 57.345 0.089 0.000 1.274 54 W CB -0.281 29.204 29.460 0.042 0.000 1.148 54 W HN 0.178 nan 8.180 nan 0.000 0.498 55 K N -0.201 120.215 120.400 0.026 0.000 2.032 55 K HA -0.204 4.115 4.320 -0.000 0.000 0.209 55 K C 1.946 178.447 176.600 -0.165 0.000 1.048 55 K CA 2.227 58.410 56.287 -0.174 0.000 0.927 55 K CB -0.618 31.916 32.500 0.057 0.000 0.712 55 K HN 0.225 nan 8.250 nan 0.000 0.441 56 I N -0.161 120.386 120.570 -0.038 0.000 2.179 56 I HA -0.319 3.851 4.170 -0.000 0.000 0.242 56 I C 2.247 178.324 176.117 -0.066 0.000 1.088 56 I CA 1.282 62.565 61.300 -0.028 0.000 1.357 56 I CB -0.322 37.698 38.000 0.034 0.000 1.051 56 I HN 0.152 nan 8.210 nan 0.000 0.409 57 Y N 2.083 122.301 120.300 -0.137 0.000 2.081 57 Y HA -0.376 4.173 4.550 -0.000 0.000 0.280 57 Y C 2.358 178.119 175.900 -0.230 0.000 1.163 57 Y CA 2.183 60.193 58.100 -0.150 0.000 1.135 57 Y CB -0.424 37.958 38.460 -0.130 0.000 0.970 57 Y HN 0.191 nan 8.280 nan 0.000 0.498 58 N N -0.307 118.213 118.700 -0.299 0.000 2.205 58 N HA -0.182 4.558 4.740 -0.000 0.000 0.186 58 N C 1.957 177.292 175.510 -0.292 0.000 1.015 58 N CA 1.579 54.405 53.050 -0.372 0.000 0.862 58 N CB -0.529 37.575 38.487 -0.640 0.000 0.986 58 N HN 0.513 nan 8.380 nan 0.000 0.429 59 S N -1.610 113.940 115.700 -0.249 0.000 2.515 59 S HA 0.146 4.616 4.470 -0.000 0.000 0.231 59 S C 1.437 175.932 174.600 -0.175 0.000 0.987 59 S CA 0.815 58.912 58.200 -0.173 0.000 0.936 59 S CB 0.063 63.189 63.200 -0.123 0.000 0.766 59 S HN 0.441 nan 8.310 nan 0.000 0.528 60 G N -0.175 108.472 108.800 -0.255 0.000 2.183 60 G HA2 0.124 4.084 3.960 -0.000 0.000 0.168 60 G HA3 0.124 4.084 3.960 -0.000 0.000 0.168 60 G C 0.033 174.799 174.900 -0.222 0.000 1.008 60 G CA -0.253 44.701 45.100 -0.243 0.000 0.677 60 G HN 1.138 nan 8.290 nan 0.000 0.498 61 A N 0.356 123.047 122.820 -0.216 0.000 2.306 61 A HA 0.672 4.991 4.320 -0.000 0.000 0.314 61 A C -0.099 177.410 177.584 -0.126 0.000 1.164 61 A CA -0.346 51.622 52.037 -0.115 0.000 0.822 61 A CB 0.730 19.710 19.000 -0.033 0.000 1.130 61 A HN 0.140 nan 8.150 nan 0.000 0.496 62 D N 0.548 120.959 120.400 0.017 0.000 2.339 62 D HA 0.422 5.062 4.640 -0.000 0.000 0.245 62 D C -0.406 176.068 176.300 0.290 0.000 1.115 62 D CA 0.347 54.462 54.000 0.193 0.000 0.917 62 D CB 1.456 42.415 40.800 0.265 0.000 1.192 62 D HN 0.144 nan 8.370 nan 0.000 0.428 63 V N 1.740 121.887 119.914 0.387 0.000 2.588 63 V HA 0.303 4.422 4.120 -0.000 0.000 0.304 63 V C -0.101 176.226 176.094 0.389 0.000 1.042 63 V CA -0.826 61.666 62.300 0.319 0.000 0.877 63 V CB 2.203 34.190 31.823 0.273 0.000 0.996 63 V HN 0.229 nan 8.190 nan 0.000 0.425 64 V N 6.089 126.154 119.914 0.252 0.000 2.384 64 V HA 0.503 4.623 4.120 -0.000 0.000 0.287 64 V C -0.200 175.966 176.094 0.120 0.000 1.020 64 V CA -0.381 62.028 62.300 0.182 0.000 0.850 64 V CB 1.709 33.544 31.823 0.020 0.000 0.987 64 V HN 0.679 nan 8.190 nan 0.000 0.436 65 I N 4.699 125.341 120.570 0.120 0.000 2.307 65 I HA 0.655 4.825 4.170 -0.000 0.000 0.289 65 I C 0.436 176.591 176.117 0.063 0.000 1.021 65 I CA -0.254 61.097 61.300 0.085 0.000 1.224 65 I CB 1.405 39.456 38.000 0.085 0.000 1.376 65 I HN 0.654 nan 8.210 nan 0.000 0.470 66 A N 5.214 128.060 122.820 0.043 0.000 2.317 66 A HA 0.842 5.162 4.320 -0.000 0.000 0.327 66 A C -0.111 177.488 177.584 0.025 0.000 1.178 66 A CA -0.362 51.692 52.037 0.028 0.000 0.817 66 A CB 1.349 20.357 19.000 0.013 0.000 1.189 66 A HN 0.728 nan 8.150 nan 0.000 0.489 67 S N 1.559 117.272 115.700 0.021 0.000 2.685 67 S HA 0.734 5.204 4.470 -0.000 0.000 0.282 67 S C -2.458 172.150 174.600 0.013 0.000 1.159 67 S CA -0.896 57.315 58.200 0.018 0.000 0.833 67 S CB 0.997 64.210 63.200 0.021 0.000 1.151 67 S HN 0.263 nan 8.310 nan 0.000 0.485 68 P HA 0.038 nan 4.420 nan 0.000 0.218 68 P C 1.075 178.379 177.300 0.006 0.000 1.149 68 P CA 1.207 64.310 63.100 0.006 0.000 0.817 68 P CB -0.094 31.609 31.700 0.005 0.000 0.785 69 V N -5.867 114.053 119.914 0.010 0.000 3.432 69 V HA 0.366 4.486 4.120 -0.000 0.000 0.298 69 V C 0.386 176.490 176.094 0.018 0.000 1.464 69 V CA -0.247 62.060 62.300 0.011 0.000 1.046 69 V CB -0.193 31.636 31.823 0.009 0.000 0.887 69 V HN -0.109 nan 8.190 nan 0.000 0.441 70 K N 0.832 121.245 120.400 0.022 0.000 2.525 70 K HA 0.690 5.010 4.320 -0.000 0.000 0.254 70 K C -2.301 174.322 176.600 0.037 0.000 0.934 70 K CA -0.708 55.598 56.287 0.031 0.000 0.802 70 K CB 3.228 35.745 32.500 0.030 0.000 1.295 70 K HN 0.297 nan 8.250 nan 0.000 0.433 71 L N 2.518 123.771 121.223 0.050 0.000 2.408 71 L HA 0.740 5.080 4.340 -0.000 0.000 0.268 71 L C -1.535 175.390 176.870 0.092 0.000 0.986 71 L CA -0.380 54.497 54.840 0.062 0.000 0.820 71 L CB 2.055 44.145 42.059 0.051 0.000 1.303 71 L HN 0.818 nan 8.230 nan 0.000 0.411 72 A N 3.889 126.776 122.820 0.111 0.000 2.330 72 A HA 0.677 4.996 4.320 -0.000 0.000 0.313 72 A C -1.622 176.106 177.584 0.240 0.000 1.124 72 A CA -0.341 51.779 52.037 0.139 0.000 0.774 72 A CB 1.000 20.058 19.000 0.096 0.000 1.198 72 A HN 0.512 nan 8.150 nan 0.000 0.465 73 F N 3.726 123.720 119.950 0.073 0.000 2.402 73 F HA 0.695 5.222 4.527 -0.000 0.000 0.355 73 F C -0.829 175.026 175.800 0.091 0.000 1.123 73 F CA -1.749 56.319 58.000 0.113 0.000 1.021 73 F CB 0.975 40.093 39.000 0.196 0.000 1.160 73 F HN 0.422 nan 8.300 nan 0.000 0.451 74 I N 7.377 127.997 120.570 0.083 0.000 2.389 74 I HA 0.537 4.707 4.170 -0.000 0.000 0.288 74 I C -0.846 175.207 176.117 -0.106 0.000 0.999 74 I CA -0.737 60.506 61.300 -0.095 0.000 1.129 74 I CB 1.696 39.656 38.000 -0.067 0.000 1.288 74 I HN 0.590 nan 8.210 nan 0.000 0.444 75 R N 5.161 125.561 120.500 -0.166 0.000 2.626 75 R HA 0.544 4.884 4.340 -0.000 0.000 0.274 75 R C -0.987 175.385 176.300 0.121 0.000 1.031 75 R CA -1.078 55.002 56.100 -0.034 0.000 0.898 75 R CB 1.485 31.526 30.300 -0.433 0.000 1.222 75 R HN 0.625 nan 8.270 nan 0.000 0.455 76 R N 1.705 122.315 120.500 0.183 0.000 2.489 76 R HA 0.315 4.654 4.340 -0.000 0.000 0.287 76 R C -0.147 176.196 176.300 0.072 0.000 1.053 76 R CA -0.447 55.733 56.100 0.133 0.000 1.036 76 R CB 0.695 31.024 30.300 0.049 0.000 0.966 76 R HN 0.518 nan 8.270 nan 0.000 0.432 77 V N -0.586 119.347 119.914 0.032 0.000 3.001 77 V HA 0.517 4.637 4.120 -0.000 0.000 0.314 77 V C 0.264 176.306 176.094 -0.086 0.000 1.099 77 V CA -0.989 61.280 62.300 -0.052 0.000 0.989 77 V CB 1.765 33.521 31.823 -0.111 0.000 1.040 77 V HN 0.984 nan 8.190 nan 0.000 0.434 78 S N 0.944 116.554 115.700 -0.149 0.000 2.584 78 S HA 0.134 4.604 4.470 -0.000 0.000 0.270 78 S C 1.017 175.535 174.600 -0.137 0.000 1.346 78 S CA 0.583 58.705 58.200 -0.131 0.000 1.018 78 S CB 0.896 64.009 63.200 -0.145 0.000 0.899 78 S HN 1.345 nan 8.310 nan 0.000 0.542 79 E N 1.268 121.415 120.200 -0.089 0.000 2.118 79 E HA -0.296 4.054 4.350 -0.000 0.000 0.195 79 E C 1.718 178.265 176.600 -0.089 0.000 0.992 79 E CA 1.874 58.232 56.400 -0.071 0.000 0.804 79 E CB -0.599 29.074 29.700 -0.045 0.000 0.741 79 E HN 0.942 nan 8.360 nan 0.000 0.458 80 E N 1.094 121.224 120.200 -0.117 0.000 2.107 80 E HA -0.225 4.124 4.350 -0.000 0.000 0.191 80 E C 1.980 178.464 176.600 -0.194 0.000 0.982 80 E CA 1.135 57.465 56.400 -0.117 0.000 0.809 80 E CB -0.313 29.326 29.700 -0.100 0.000 0.756 80 E HN 0.455 nan 8.360 nan 0.000 0.459 81 E N 0.743 120.711 120.200 -0.388 0.000 2.085 81 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 81 E C 2.164 178.544 176.600 -0.366 0.000 0.994 81 E CA 1.168 57.111 56.400 -0.761 0.000 0.801 81 E CB -0.275 28.616 29.700 -1.348 0.000 0.743 81 E HN 0.525 nan 8.360 nan 0.000 0.453 82 G N 0.422 109.111 108.800 -0.186 0.000 2.484 82 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.218 82 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.218 82 G C 1.149 176.123 174.900 0.124 0.000 1.130 82 G CA 0.417 45.521 45.100 0.007 0.000 0.784 82 G HN 0.182 nan 8.290 nan 0.000 0.543 83 N N -0.043 118.709 118.700 0.086 0.000 2.398 83 N HA 0.049 4.789 4.740 -0.000 0.000 0.188 83 N C -0.293 175.352 175.510 0.225 0.000 1.122 83 N CA -0.065 53.089 53.050 0.174 0.000 0.866 83 N CB 0.406 38.936 38.487 0.072 0.000 0.970 83 N HN 0.029 nan 8.380 nan 0.000 0.462 84 D N 0.881 121.381 120.400 0.167 0.000 2.454 84 D HA 0.138 4.778 4.640 -0.000 0.000 0.225 84 D C 0.923 177.347 176.300 0.206 0.000 1.081 84 D CA -0.254 53.848 54.000 0.170 0.000 0.864 84 D CB 0.803 41.683 40.800 0.133 0.000 1.040 84 D HN 0.065 nan 8.370 nan 0.000 0.517 85 L N 2.450 123.739 121.223 0.109 0.000 2.127 85 L HA -0.162 4.178 4.340 -0.000 0.000 0.211 85 L C 1.491 178.431 176.870 0.117 0.000 1.089 85 L CA 0.978 55.822 54.840 0.006 0.000 0.757 85 L CB 0.063 42.048 42.059 -0.124 0.000 0.899 85 L HN 0.363 nan 8.230 nan 0.000 0.434 86 D N -1.199 119.289 120.400 0.145 0.000 2.149 86 D HA -0.213 4.427 4.640 -0.000 0.000 0.201 86 D C 1.742 178.190 176.300 0.247 0.000 0.972 86 D CA 0.962 55.059 54.000 0.162 0.000 0.835 86 D CB -0.195 40.673 40.800 0.113 0.000 0.966 86 D HN 0.419 nan 8.370 nan 0.000 0.476 87 W N 1.758 123.117 121.300 0.098 0.000 2.358 87 W HA -0.098 4.562 4.660 -0.000 0.000 0.303 87 W C 2.068 178.677 176.519 0.149 0.000 1.208 87 W CA 1.092 58.502 57.345 0.109 0.000 1.274 87 W CB -0.249 29.266 29.460 0.092 0.000 1.138 87 W HN -0.154 nan 8.180 nan 0.000 0.515 88 I N -0.956 119.858 120.570 0.407 0.000 2.163 88 I HA -0.337 3.833 4.170 -0.000 0.000 0.240 88 I C 2.280 178.507 176.117 0.182 0.000 1.081 88 I CA 1.636 63.114 61.300 0.296 0.000 1.353 88 I CB -1.127 37.004 38.000 0.218 0.000 1.054 88 I HN -0.024 nan 8.210 nan 0.000 0.407 89 Y N 2.141 122.471 120.300 0.050 0.000 2.069 89 Y HA -0.361 4.189 4.550 -0.001 0.000 0.278 89 Y C 2.635 178.537 175.900 0.003 0.000 1.175 89 Y CA 1.965 60.081 58.100 0.026 0.000 1.134 89 Y CB -0.085 38.380 38.460 0.009 0.000 0.965 89 Y HN 0.144 nan 8.280 nan 0.000 0.498 90 E N 0.097 120.356 120.200 0.098 0.000 2.051 90 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 90 E C 2.248 178.713 176.600 -0.225 0.000 0.991 90 E CA 1.354 57.721 56.400 -0.055 0.000 0.799 90 E CB -0.335 29.325 29.700 -0.067 0.000 0.748 90 E HN 0.513 nan 8.360 nan 0.000 0.449 91 R N -0.670 119.614 120.500 -0.360 0.000 2.115 91 R HA -0.069 4.270 4.340 -0.000 0.000 0.226 91 R C 1.515 177.467 176.300 -0.580 0.000 1.100 91 R CA 1.003 56.756 56.100 -0.578 0.000 0.980 91 R CB -0.095 29.672 30.300 -0.889 0.000 0.875 91 R HN 0.332 nan 8.270 nan 0.000 0.445 92 Y N -1.680 118.525 120.300 -0.159 0.000 2.494 92 Y HA 0.266 4.816 4.550 -0.000 0.000 0.271 92 Y C 1.645 177.515 175.900 -0.050 0.000 1.113 92 Y CA 0.025 58.083 58.100 -0.070 0.000 1.240 92 Y CB 0.728 39.165 38.460 -0.039 0.000 1.268 92 Y HN -0.191 nan 8.280 nan 0.000 0.510 93 L N -0.408 120.774 121.223 -0.069 0.000 3.016 93 L HA 0.171 4.511 4.340 -0.000 0.000 0.267 93 L C 1.788 178.414 176.870 -0.406 0.000 1.182 93 L CA 0.557 55.321 54.840 -0.126 0.000 0.997 93 L CB 0.220 42.100 42.059 -0.298 0.000 1.354 93 L HN 0.121 nan 8.230 nan 0.000 0.569 94 S N -0.471 114.952 115.700 -0.462 0.000 2.507 94 S HA -0.138 4.332 4.470 -0.000 0.000 0.235 94 S C 1.185 175.692 174.600 -0.154 0.000 0.988 94 S CA 1.121 59.071 58.200 -0.416 0.000 0.944 94 S CB -0.232 62.845 63.200 -0.204 0.000 0.762 94 S HN 0.582 nan 8.310 nan 0.000 0.526 95 D N -0.845 119.468 120.400 -0.145 0.000 2.402 95 D HA 0.095 4.735 4.640 -0.000 0.000 0.216 95 D C -0.347 175.790 176.300 -0.272 0.000 1.128 95 D CA -0.537 53.350 54.000 -0.188 0.000 0.833 95 D CB -0.632 40.026 40.800 -0.237 0.000 0.971 95 D HN 0.430 nan 8.370 nan 0.000 0.503 96 Y N 1.244 121.496 120.300 -0.080 0.000 2.301 96 Y HA 0.164 4.714 4.550 -0.000 0.000 0.328 96 Y C 1.542 177.448 175.900 0.010 0.000 1.242 96 Y CA -0.314 57.766 58.100 -0.032 0.000 1.323 96 Y CB 1.069 39.508 38.460 -0.035 0.000 1.266 96 Y HN -0.222 nan 8.280 nan 0.000 0.527 97 D N 1.080 121.577 120.400 0.160 0.000 2.289 97 D HA 0.022 4.662 4.640 -0.000 0.000 0.207 97 D C -0.419 175.952 176.300 0.119 0.000 0.966 97 D CA 1.015 55.080 54.000 0.108 0.000 0.868 97 D CB 0.452 41.288 40.800 0.059 0.000 0.943 97 D HN 0.212 nan 8.370 nan 0.000 0.514 98 L N 0.276 121.588 121.223 0.148 0.000 2.513 98 L HA 0.325 4.665 4.340 -0.000 0.000 0.261 98 L C -1.666 175.255 176.870 0.086 0.000 0.945 98 L CA -0.714 54.185 54.840 0.098 0.000 0.848 98 L CB 2.464 44.553 42.059 0.050 0.000 1.334 98 L HN -0.362 nan 8.230 nan 0.000 0.407 99 V N 6.055 126.012 119.914 0.071 0.000 2.384 99 V HA 0.525 4.645 4.120 -0.000 0.000 0.287 99 V C 0.026 176.113 176.094 -0.011 0.000 1.020 99 V CA -0.351 61.955 62.300 0.009 0.000 0.850 99 V CB 1.478 33.351 31.823 0.083 0.000 0.987 99 V HN 0.612 nan 8.190 nan 0.000 0.436 100 I N 3.564 124.111 120.570 -0.038 0.000 2.359 100 I HA 0.398 4.568 4.170 -0.000 0.000 0.294 100 I C 0.372 176.469 176.117 -0.034 0.000 0.987 100 I CA -0.083 61.202 61.300 -0.025 0.000 1.225 100 I CB 1.940 39.930 38.000 -0.017 0.000 1.366 100 I HN 0.480 nan 8.210 nan 0.000 0.466 101 T N 5.176 119.723 114.554 -0.011 0.000 2.795 101 T HA 0.166 4.516 4.350 -0.000 0.000 0.282 101 T C -0.239 174.524 174.700 0.105 0.000 0.980 101 T CA -0.446 61.667 62.100 0.022 0.000 1.012 101 T CB 0.924 69.794 68.868 0.004 0.000 0.936 101 T HN 0.529 nan 8.240 nan 0.000 0.457 102 E N 2.843 123.138 120.200 0.159 0.000 2.035 102 E HA 0.477 4.827 4.350 -0.000 0.000 0.271 102 E C 0.809 177.523 176.600 0.191 0.000 0.953 102 E CA -0.070 56.405 56.400 0.126 0.000 0.777 102 E CB -0.085 29.662 29.700 0.079 0.000 1.104 102 E HN 0.923 nan 8.360 nan 0.000 0.408 103 G N 3.662 112.554 108.800 0.154 0.000 2.498 103 G HA2 -0.331 3.628 3.960 -0.000 0.000 0.251 103 G HA3 -0.331 3.628 3.960 -0.000 0.000 0.251 103 G C 0.142 175.233 174.900 0.318 0.000 1.170 103 G CA -0.249 44.941 45.100 0.150 0.000 0.944 103 G HN 0.771 nan 8.290 nan 0.000 0.567 104 F N 0.190 120.172 119.950 0.053 0.000 3.090 104 F HA -0.194 4.332 4.527 -0.000 0.000 0.282 104 F C 2.077 177.922 175.800 0.075 0.000 0.923 104 F CA 1.623 59.657 58.000 0.056 0.000 0.977 104 F CB -1.740 37.288 39.000 0.047 0.000 0.954 104 F HN 0.941 nan 8.300 nan 0.000 0.695 105 S N 0.172 115.997 115.700 0.210 0.000 2.383 105 S HA -0.205 4.265 4.470 -0.000 0.000 0.229 105 S C 2.041 176.743 174.600 0.171 0.000 1.030 105 S CA 1.646 59.979 58.200 0.221 0.000 1.002 105 S CB 0.035 63.427 63.200 0.319 0.000 0.829 105 S HN 0.398 nan 8.310 nan 0.000 0.467 106 K N 1.079 121.557 120.400 0.131 0.000 2.525 106 K HA 0.240 4.560 4.320 -0.000 0.000 0.192 106 K C 1.672 178.337 176.600 0.109 0.000 1.029 106 K CA 0.683 57.027 56.287 0.094 0.000 1.029 106 K CB -0.427 32.105 32.500 0.054 0.000 0.814 106 K HN 0.436 nan 8.250 nan 0.000 0.503 107 A N 0.760 123.673 122.820 0.155 0.000 2.206 107 A HA 0.199 4.519 4.320 -0.000 0.000 0.211 107 A C 1.541 179.185 177.584 0.099 0.000 1.158 107 A CA 0.937 53.060 52.037 0.142 0.000 0.761 107 A CB -0.364 18.751 19.000 0.192 0.000 0.801 107 A HN 0.380 nan 8.150 nan 0.000 0.473 108 G N -0.605 108.254 108.800 0.098 0.000 2.148 108 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.254 108 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.254 108 G C 0.173 175.111 174.900 0.064 0.000 0.981 108 G CA 0.470 45.616 45.100 0.076 0.000 0.670 108 G HN 0.434 nan 8.290 nan 0.000 0.528 109 K N 1.290 121.728 120.400 0.064 0.000 2.319 109 K HA 0.233 4.553 4.320 -0.000 0.000 0.265 109 K C 0.506 177.139 176.600 0.054 0.000 1.000 109 K CA -0.405 55.907 56.287 0.041 0.000 0.943 109 K CB 0.287 32.802 32.500 0.026 0.000 0.950 109 K HN 0.259 nan 8.250 nan 0.000 0.485 110 D N 2.181 122.606 120.400 0.042 0.000 2.563 110 D HA -0.083 4.557 4.640 -0.000 0.000 0.229 110 D C 0.684 177.024 176.300 0.066 0.000 1.159 110 D CA 0.834 54.868 54.000 0.056 0.000 0.869 110 D CB 0.473 41.298 40.800 0.041 0.000 1.203 110 D HN 0.358 nan 8.370 nan 0.000 0.478 111 R N 1.273 121.823 120.500 0.084 0.000 2.698 111 R HA 0.513 4.853 4.340 -0.000 0.000 0.275 111 R C -1.226 175.129 176.300 0.092 0.000 1.001 111 R CA -0.735 55.413 56.100 0.080 0.000 0.896 111 R CB 0.689 31.038 30.300 0.082 0.000 1.218 111 R HN 0.344 nan 8.270 nan 0.000 0.462 112 I N 2.133 122.750 120.570 0.079 0.000 2.331 112 I HA 0.266 4.436 4.170 -0.000 0.000 0.292 112 I C -0.184 175.930 176.117 -0.005 0.000 0.998 112 I CA -1.232 60.114 61.300 0.077 0.000 1.267 112 I CB 2.012 40.077 38.000 0.108 0.000 1.386 112 I HN 0.240 nan 8.210 nan 0.000 0.476 113 V N 7.596 127.490 119.914 -0.034 0.000 2.350 113 V HA 0.256 4.376 4.120 -0.000 0.000 0.276 113 V C 0.023 176.047 176.094 -0.117 0.000 1.028 113 V CA -0.583 61.630 62.300 -0.145 0.000 0.860 113 V CB 1.611 33.356 31.823 -0.130 0.000 0.990 113 V HN 0.395 nan 8.190 nan 0.000 0.453 114 V N 6.724 126.533 119.914 -0.175 0.000 2.328 114 V HA 0.588 4.708 4.120 -0.000 0.000 0.278 114 V C -0.084 175.943 176.094 -0.111 0.000 1.021 114 V CA -0.436 61.808 62.300 -0.094 0.000 0.838 114 V CB 1.413 33.194 31.823 -0.070 0.000 0.999 114 V HN 0.723 nan 8.190 nan 0.000 0.447 115 V N 2.428 122.323 119.914 -0.032 0.000 3.040 115 V HA 0.688 4.808 4.120 -0.000 0.000 0.312 115 V C 0.568 176.687 176.094 0.042 0.000 1.115 115 V CA -0.864 61.438 62.300 0.002 0.000 0.998 115 V CB 2.230 34.077 31.823 0.041 0.000 1.042 115 V HN 0.490 nan 8.190 nan 0.000 0.433 116 K N 1.353 121.781 120.400 0.046 0.000 2.044 116 K HA 0.210 4.530 4.320 -0.000 0.000 0.204 116 K C 0.608 177.241 176.600 0.054 0.000 1.049 116 K CA 1.446 57.763 56.287 0.050 0.000 0.945 116 K CB 0.008 32.532 32.500 0.041 0.000 0.724 116 K HN 0.790 nan 8.250 nan 0.000 0.440 117 K N 0.063 120.498 120.400 0.059 0.000 2.207 117 K HA 0.238 4.558 4.320 -0.000 0.000 0.255 117 K C -2.268 174.366 176.600 0.056 0.000 0.941 117 K CA -2.206 54.111 56.287 0.050 0.000 0.825 117 K CB 1.763 34.294 32.500 0.052 0.000 1.119 117 K HN -0.196 nan 8.250 nan 0.000 0.430 118 P HA -0.248 nan 4.420 nan 0.000 0.218 118 P C 0.841 178.173 177.300 0.053 0.000 1.148 118 P CA 1.221 64.335 63.100 0.023 0.000 0.822 118 P CB 0.204 31.887 31.700 -0.029 0.000 0.784 119 E N 0.867 121.101 120.200 0.056 0.000 2.338 119 E HA -0.189 4.161 4.350 -0.000 0.000 0.197 119 E C 1.333 178.009 176.600 0.126 0.000 1.007 119 E CA 1.005 57.445 56.400 0.067 0.000 0.849 119 E CB -0.861 28.870 29.700 0.052 0.000 0.774 119 E HN 0.369 nan 8.360 nan 0.000 0.506 120 E N 1.021 121.326 120.200 0.176 0.000 2.333 120 E HA -0.085 4.264 4.350 -0.000 0.000 0.198 120 E C 2.099 178.924 176.600 0.376 0.000 1.007 120 E CA 0.889 57.474 56.400 0.308 0.000 0.845 120 E CB -0.035 29.835 29.700 0.283 0.000 0.766 120 E HN 0.097 nan 8.360 nan 0.000 0.507 121 V N 1.872 121.931 119.914 0.240 0.000 2.469 121 V HA -0.240 3.880 4.120 -0.000 0.000 0.251 121 V C 2.055 178.264 176.094 0.192 0.000 1.064 121 V CA 1.593 64.028 62.300 0.225 0.000 1.066 121 V CB -0.393 31.483 31.823 0.089 0.000 0.667 121 V HN 0.229 nan 8.190 nan 0.000 0.461 122 E N -0.734 119.500 120.200 0.057 0.000 2.333 122 E HA -0.160 4.190 4.350 -0.000 0.000 0.198 122 E C 1.850 178.294 176.600 -0.261 0.000 1.007 122 E CA 0.823 57.158 56.400 -0.107 0.000 0.845 122 E CB -0.282 29.299 29.700 -0.198 0.000 0.766 122 E HN 0.702 nan 8.360 nan 0.000 0.507 123 H N -1.651 117.342 119.070 -0.129 0.000 2.539 123 H HA 0.091 4.647 4.556 -0.000 0.000 0.269 123 H C 0.147 175.015 175.328 -0.767 0.000 0.980 123 H CA 0.242 56.018 56.048 -0.454 0.000 1.152 123 H CB 0.130 29.506 29.762 -0.644 0.000 1.407 123 H HN 0.087 nan 8.280 nan 0.000 0.564 124 F N -0.193 119.807 119.950 0.082 0.000 2.850 124 F HA 0.312 4.839 4.527 -0.000 0.000 0.329 124 F C 1.256 177.076 175.800 0.033 0.000 1.182 124 F CA -0.276 57.758 58.000 0.057 0.000 1.270 124 F CB 0.414 39.443 39.000 0.049 0.000 0.979 124 F HN -0.163 nan 8.300 nan 0.000 0.506 125 R N -0.071 120.486 120.500 0.095 0.000 2.363 125 R HA 0.062 4.402 4.340 -0.000 0.000 0.236 125 R C 0.999 177.341 176.300 0.069 0.000 0.966 125 R CA 0.086 56.234 56.100 0.080 0.000 1.100 125 R CB -0.066 30.261 30.300 0.045 0.000 1.125 125 R HN 0.351 nan 8.270 nan 0.000 0.514 126 Q N -0.066 119.781 119.800 0.080 0.000 2.297 126 Q HA 0.043 4.383 4.340 -0.000 0.000 0.204 126 Q C 1.018 177.062 176.000 0.074 0.000 0.962 126 Q CA 0.995 56.839 55.803 0.068 0.000 0.879 126 Q CB 0.472 29.253 28.738 0.072 0.000 0.947 126 Q HN 0.351 nan 8.270 nan 0.000 0.462 127 G N -0.631 108.223 108.800 0.089 0.000 3.105 127 G HA2 0.489 4.449 3.960 -0.000 0.000 0.277 127 G HA3 0.489 4.449 3.960 -0.000 0.000 0.277 127 G C -1.402 173.550 174.900 0.086 0.000 1.375 127 G CA -1.113 44.034 45.100 0.079 0.000 0.962 127 G HN -0.017 nan 8.290 nan 0.000 0.541 128 R N -0.174 120.375 120.500 0.080 0.000 2.421 128 R HA 0.250 4.589 4.340 -0.000 0.000 0.305 128 R C -0.196 176.170 176.300 0.109 0.000 1.039 128 R CA -0.130 56.027 56.100 0.094 0.000 1.003 128 R CB 0.003 30.352 30.300 0.083 0.000 0.959 128 R HN 0.320 nan 8.270 nan 0.000 0.427 129 I N 6.784 127.430 120.570 0.127 0.000 2.337 129 I HA -0.026 4.144 4.170 -0.000 0.000 0.291 129 I C 1.061 177.284 176.117 0.176 0.000 1.046 129 I CA -0.039 61.326 61.300 0.108 0.000 1.324 129 I CB 1.102 39.092 38.000 -0.017 0.000 1.409 129 I HN 0.676 nan 8.210 nan 0.000 0.494 130 L N 6.194 127.535 121.223 0.198 0.000 2.253 130 L HA 0.395 4.735 4.340 -0.000 0.000 0.205 130 L C 0.853 177.933 176.870 0.350 0.000 1.078 130 L CA 0.274 55.307 54.840 0.321 0.000 0.805 130 L CB -0.046 42.229 42.059 0.359 0.000 0.963 130 L HN 0.745 nan 8.230 nan 0.000 0.459 131 A N -0.865 122.092 122.820 0.228 0.000 2.586 131 A HA 0.628 4.948 4.320 -0.000 0.000 0.291 131 A C -1.555 176.083 177.584 0.089 0.000 1.062 131 A CA -0.406 51.704 52.037 0.121 0.000 0.666 131 A CB 1.431 20.468 19.000 0.061 0.000 1.281 131 A HN -0.228 nan 8.150 nan 0.000 0.421 132 V N 0.760 120.734 119.914 0.100 0.000 2.495 132 V HA 0.563 4.683 4.120 -0.000 0.000 0.298 132 V C -0.517 175.702 176.094 0.208 0.000 1.031 132 V CA -0.594 61.770 62.300 0.107 0.000 0.871 132 V CB 1.712 33.584 31.823 0.082 0.000 0.988 132 V HN 0.745 nan 8.190 nan 0.000 0.432 133 V N 3.842 123.848 119.914 0.153 0.000 2.347 133 V HA 0.567 4.686 4.120 -0.000 0.000 0.280 133 V C -0.253 175.947 176.094 0.176 0.000 1.021 133 V CA -0.264 62.128 62.300 0.154 0.000 0.847 133 V CB 1.194 33.063 31.823 0.077 0.000 0.990 133 V HN 1.018 nan 8.190 nan 0.000 0.444 134 C N 3.981 123.459 119.300 0.296 0.000 3.046 134 C HA 0.351 4.811 4.460 -0.000 0.000 0.388 134 C C 1.110 176.360 174.990 0.434 0.000 1.041 134 C CA -0.545 58.657 59.018 0.307 0.000 1.241 134 C CB 1.696 29.597 27.740 0.269 0.000 1.638 134 C HN 0.941 nan 8.230 nan 0.000 0.539 135 D N 1.382 121.935 120.400 0.255 0.000 2.218 135 D HA -0.056 4.583 4.640 -0.000 0.000 0.204 135 D C 0.695 177.181 176.300 0.310 0.000 0.976 135 D CA 1.276 55.426 54.000 0.251 0.000 0.853 135 D CB 0.280 41.161 40.800 0.136 0.000 0.939 135 D HN 0.753 nan 8.370 nan 0.000 0.481 136 E N 0.890 121.210 120.200 0.200 0.000 2.227 136 E HA 0.121 4.471 4.350 -0.000 0.000 0.282 136 E C 0.021 176.482 176.600 -0.232 0.000 1.015 136 E CA -0.751 55.669 56.400 0.034 0.000 0.823 136 E CB 1.215 30.904 29.700 -0.018 0.000 1.081 136 E HN -0.083 nan 8.360 nan 0.000 0.396 137 R N 2.913 123.021 120.500 -0.652 0.000 2.583 137 R HA 0.029 4.369 4.340 -0.000 0.000 0.274 137 R C -1.182 174.573 176.300 -0.908 0.000 0.998 137 R CA 0.063 55.239 56.100 -1.539 0.000 1.081 137 R CB 0.417 29.987 30.300 -1.217 0.000 0.940 137 R HN 0.242 nan 8.270 nan 0.000 0.413 138 V N 4.521 123.832 119.914 -1.005 0.000 2.555 138 V HA 0.219 4.338 4.120 -0.000 0.000 0.302 138 V C -0.487 175.450 176.094 -0.262 0.000 1.038 138 V CA -0.775 61.281 62.300 -0.407 0.000 0.887 138 V CB 2.017 33.726 31.823 -0.190 0.000 0.991 138 V HN 0.869 nan 8.190 nan 0.000 0.434 139 D N 2.751 123.069 120.400 -0.137 0.000 2.225 139 D HA 0.522 5.162 4.640 -0.000 0.000 0.249 139 D C 1.014 177.268 176.300 -0.078 0.000 1.052 139 D CA 0.909 54.848 54.000 -0.102 0.000 0.909 139 D CB 1.788 42.529 40.800 -0.098 0.000 1.186 139 D HN 0.936 nan 8.370 nan 0.000 0.431 140 G N 1.131 109.846 108.800 -0.142 0.000 2.175 140 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.244 140 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.244 140 G C 0.098 174.660 174.900 -0.563 0.000 0.982 140 G CA -0.035 44.880 45.100 -0.309 0.000 0.641 140 G HN 0.659 nan 8.290 nan 0.000 0.527 141 H N -0.928 118.140 119.070 -0.002 0.000 3.012 141 H HA 0.440 4.996 4.556 -0.000 0.000 0.367 141 H C -0.044 175.283 175.328 -0.002 0.000 1.211 141 H CA -0.818 55.239 56.048 0.016 0.000 1.139 141 H CB 1.650 31.436 29.762 0.040 0.000 1.838 141 H HN 0.176 nan 8.280 nan 0.000 0.550 142 K N 1.210 121.665 120.400 0.092 0.000 2.511 142 K HA 0.001 4.321 4.320 -0.000 0.000 0.280 142 K C -1.031 175.485 176.600 -0.140 0.000 1.008 142 K CA 0.211 56.429 56.287 -0.114 0.000 1.050 142 K CB 0.433 32.796 32.500 -0.229 0.000 0.889 142 K HN 0.472 nan 8.250 nan 0.000 0.484 143 W N 6.414 127.382 121.300 -0.554 0.000 2.839 143 W HA 0.512 5.171 4.660 -0.000 0.000 0.334 143 W C -2.001 174.072 176.519 -0.743 0.000 1.064 143 W CA -0.966 56.117 57.345 -0.438 0.000 1.236 143 W CB 0.802 30.134 29.460 -0.213 0.000 1.405 143 W HN 0.410 nan 8.180 nan 0.000 0.478 144 F N 3.969 123.470 119.950 -0.749 0.000 2.588 144 F HA 0.612 5.138 4.527 -0.000 0.000 0.314 144 F C 0.600 175.881 175.800 -0.865 0.000 1.069 144 F CA -1.297 56.189 58.000 -0.856 0.000 0.931 144 F CB 1.737 40.489 39.000 -0.414 0.000 1.260 144 F HN 0.104 nan 8.300 nan 0.000 0.465 145 R N 0.390 120.577 120.500 -0.522 0.000 2.560 145 R HA 0.341 4.680 4.340 -0.000 0.000 0.270 145 R C 0.963 177.234 176.300 -0.049 0.000 1.074 145 R CA -0.783 55.214 56.100 -0.172 0.000 1.140 145 R CB 0.571 30.790 30.300 -0.134 0.000 1.073 145 R HN 0.499 nan 8.270 nan 0.000 0.527 146 R N 1.395 121.901 120.500 0.010 0.000 2.133 146 R HA -0.167 4.173 4.340 -0.000 0.000 0.247 146 R C 1.087 177.373 176.300 -0.023 0.000 1.151 146 R CA 2.050 58.152 56.100 0.003 0.000 0.971 146 R CB -0.362 29.950 30.300 0.020 0.000 0.866 146 R HN 0.724 nan 8.270 nan 0.000 0.447 147 D N -0.415 119.970 120.400 -0.026 0.000 2.355 147 D HA -0.092 4.548 4.640 -0.000 0.000 0.218 147 D C -0.117 176.153 176.300 -0.050 0.000 1.004 147 D CA 0.320 54.301 54.000 -0.031 0.000 0.880 147 D CB -0.111 40.676 40.800 -0.021 0.000 0.911 147 D HN 0.322 nan 8.370 nan 0.000 0.528 148 E N 1.412 121.570 120.200 -0.069 0.000 2.368 148 E HA 0.061 4.411 4.350 -0.000 0.000 0.283 148 E C 1.726 178.245 176.600 -0.136 0.000 1.476 148 E CA -0.290 56.059 56.400 -0.084 0.000 1.786 148 E CB 0.663 30.328 29.700 -0.059 0.000 1.518 148 E HN 0.184 nan 8.360 nan 0.000 0.456 149 V N -1.750 118.101 119.914 -0.104 0.000 2.407 149 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 149 V C 1.649 177.671 176.094 -0.121 0.000 1.055 149 V CA 1.527 63.759 62.300 -0.113 0.000 1.049 149 V CB -0.166 31.615 31.823 -0.071 0.000 0.662 149 V HN 0.189 nan 8.190 nan 0.000 0.455 150 E N 0.485 120.630 120.200 -0.092 0.000 2.110 150 E HA -0.109 4.240 4.350 -0.000 0.000 0.193 150 E C 2.433 178.972 176.600 -0.102 0.000 0.988 150 E CA 1.490 57.844 56.400 -0.076 0.000 0.804 150 E CB -0.307 29.366 29.700 -0.046 0.000 0.745 150 E HN 0.597 nan 8.360 nan 0.000 0.458 151 R N -0.070 120.344 120.500 -0.143 0.000 2.090 151 R HA 0.014 4.354 4.340 -0.000 0.000 0.228 151 R C 2.231 178.265 176.300 -0.444 0.000 1.110 151 R CA 1.001 56.995 56.100 -0.176 0.000 0.973 151 R CB -0.188 30.070 30.300 -0.071 0.000 0.869 151 R HN 0.221 nan 8.270 nan 0.000 0.440 152 I N 0.366 120.575 120.570 -0.603 0.000 2.286 152 I HA -0.172 3.998 4.170 -0.000 0.000 0.245 152 I C 2.596 178.577 176.117 -0.227 0.000 1.104 152 I CA 0.988 61.883 61.300 -0.675 0.000 1.397 152 I CB -0.374 37.292 38.000 -0.557 0.000 1.072 152 I HN 0.111 nan 8.210 nan 0.000 0.417 153 A N 0.712 123.438 122.820 -0.157 0.000 1.883 153 A HA -0.280 4.039 4.320 -0.000 0.000 0.217 153 A C 2.257 179.814 177.584 -0.045 0.000 1.186 153 A CA 2.197 54.188 52.037 -0.077 0.000 0.624 153 A CB -0.605 18.356 19.000 -0.065 0.000 0.822 153 A HN 0.398 nan 8.150 nan 0.000 0.444 154 E N -0.746 119.432 120.200 -0.038 0.000 2.110 154 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 154 E C 1.592 178.225 176.600 0.054 0.000 0.988 154 E CA 1.369 57.772 56.400 0.005 0.000 0.804 154 E CB -0.522 29.189 29.700 0.018 0.000 0.745 154 E HN 0.555 nan 8.360 nan 0.000 0.458 155 F N 0.481 120.372 119.950 -0.099 0.000 2.134 155 F HA -0.070 4.457 4.527 -0.000 0.000 0.299 155 F C 1.892 177.681 175.800 -0.020 0.000 1.097 155 F CA 1.427 59.409 58.000 -0.029 0.000 1.264 155 F CB -0.280 38.688 39.000 -0.053 0.000 1.001 155 F HN 0.047 nan 8.300 nan 0.000 0.479 156 I N -0.094 120.412 120.570 -0.106 0.000 2.202 156 I HA -0.318 3.851 4.170 -0.000 0.000 0.242 156 I C 2.392 178.418 176.117 -0.152 0.000 1.091 156 I CA 1.261 62.450 61.300 -0.185 0.000 1.368 156 I CB -0.667 37.290 38.000 -0.072 0.000 1.058 156 I HN 0.136 nan 8.210 nan 0.000 0.410 157 L N 0.677 121.851 121.223 -0.083 0.000 2.043 157 L HA -0.273 4.066 4.340 -0.000 0.000 0.212 157 L C 2.848 179.674 176.870 -0.073 0.000 1.075 157 L CA 1.917 56.722 54.840 -0.059 0.000 0.752 157 L CB -0.883 41.158 42.059 -0.030 0.000 0.891 157 L HN 0.414 nan 8.230 nan 0.000 0.432 158 S N 0.206 115.854 115.700 -0.087 0.000 2.368 158 S HA -0.163 4.307 4.470 -0.000 0.000 0.225 158 S C 1.929 176.455 174.600 -0.122 0.000 1.030 158 S CA 1.094 59.248 58.200 -0.076 0.000 0.999 158 S CB -0.761 62.427 63.200 -0.021 0.000 0.844 158 S HN 0.398 nan 8.310 nan 0.000 0.459 159 L N 0.195 121.279 121.223 -0.231 0.000 2.141 159 L HA 0.012 4.352 4.340 -0.000 0.000 0.209 159 L C 2.449 179.246 176.870 -0.122 0.000 1.094 159 L CA 0.406 55.116 54.840 -0.216 0.000 0.763 159 L CB -0.659 41.203 42.059 -0.328 0.000 0.908 159 L HN 0.255 nan 8.230 nan 0.000 0.437 160 L N -0.026 121.134 121.223 -0.105 0.000 2.046 160 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 160 L C 2.564 179.411 176.870 -0.039 0.000 1.077 160 L CA 1.705 56.511 54.840 -0.057 0.000 0.747 160 L CB -0.841 41.191 42.059 -0.044 0.000 0.896 160 L HN 0.188 nan 8.230 nan 0.000 0.432 161 R N -0.476 120.000 120.500 -0.040 0.000 2.307 161 R HA -0.000 4.339 4.340 -0.000 0.000 0.199 161 R C 0.337 176.625 176.300 -0.020 0.000 1.000 161 R CA 0.016 56.101 56.100 -0.024 0.000 1.023 161 R CB 0.097 30.386 30.300 -0.019 0.000 0.908 161 R HN 0.441 nan 8.270 nan 0.000 0.473 162 E N 0.000 120.183 120.200 -0.028 0.000 2.725 162 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 162 E CA 0.000 56.389 56.400 -0.019 0.000 0.976 162 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 162 E HN 0.000 nan 8.360 nan 0.000 0.440