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 1m46_1_A DATA FIRST_RESID 2 DATA SEQUENCE SATRANKDIF TLFDKKGQGA IAKDSLGDYL RAIGYNPTNQ LVQDIINADS DATA SEQUENCE SLRDASSLTL DQITGLIEVN EKELDATTKA KTEDFVKAFQ VFDKESTGKV DATA SEQUENCE SVGDLRYMLT GLGEKLTDAE VDELLKGVEV DSNGEIDYKK FIEDVLRQ 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.623 174.600 0.039 0.000 1.055 2 S CA 0.000 58.234 58.200 0.056 0.000 1.107 2 S CB 0.000 63.202 63.200 0.004 0.000 0.593 3 A N 1.941 124.771 122.820 0.017 0.000 2.524 3 A HA 0.309 4.629 4.320 -0.000 0.000 0.271 3 A C 1.181 178.785 177.584 0.033 0.000 1.097 3 A CA 1.119 53.167 52.037 0.018 0.000 0.791 3 A CB -0.971 18.032 19.000 0.006 0.000 1.028 3 A HN 0.720 nan 8.150 nan 0.000 0.518 4 T N 2.193 116.769 114.554 0.036 0.000 2.833 4 T HA -0.156 4.194 4.350 -0.000 0.000 0.269 4 T C 2.067 176.797 174.700 0.049 0.000 1.054 4 T CA 1.706 63.833 62.100 0.044 0.000 1.135 4 T CB -0.170 68.714 68.868 0.027 0.000 0.869 4 T HN 0.741 nan 8.240 nan 0.000 0.466 5 R N 0.678 121.201 120.500 0.039 0.000 2.097 5 R HA -0.128 4.212 4.340 -0.000 0.000 0.236 5 R C 2.669 179.004 176.300 0.058 0.000 1.135 5 R CA 1.712 57.837 56.100 0.042 0.000 0.934 5 R CB -0.519 29.798 30.300 0.029 0.000 0.846 5 R HN 0.383 nan 8.270 nan 0.000 0.431 6 A N 0.949 123.798 122.820 0.048 0.000 1.851 6 A HA -0.229 4.090 4.320 -0.000 0.000 0.216 6 A C 1.787 179.429 177.584 0.096 0.000 1.195 6 A CA 1.996 54.064 52.037 0.053 0.000 0.622 6 A CB -1.018 17.993 19.000 0.019 0.000 0.831 6 A HN 0.602 nan 8.150 nan 0.000 0.444 7 N N -0.522 118.239 118.700 0.102 0.000 2.091 7 N HA -0.254 4.486 4.740 -0.000 0.000 0.193 7 N C 1.916 177.607 175.510 0.302 0.000 1.021 7 N CA 1.734 54.900 53.050 0.193 0.000 0.862 7 N CB -0.205 38.396 38.487 0.189 0.000 1.018 7 N HN 0.625 nan 8.380 nan 0.000 0.429 8 K N 1.052 121.568 120.400 0.194 0.000 2.057 8 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 8 K C 1.206 177.955 176.600 0.248 0.000 1.050 8 K CA 1.349 57.748 56.287 0.186 0.000 0.935 8 K CB 0.151 32.704 32.500 0.088 0.000 0.715 8 K HN 0.071 nan 8.250 nan 0.000 0.439 9 D N 0.965 121.475 120.400 0.184 0.000 2.104 9 D HA -0.178 4.462 4.640 -0.000 0.000 0.194 9 D C 1.970 178.399 176.300 0.215 0.000 0.994 9 D CA 1.280 55.378 54.000 0.164 0.000 0.830 9 D CB -0.146 40.717 40.800 0.105 0.000 0.959 9 D HN 0.302 nan 8.370 nan 0.000 0.452 10 I N 0.247 120.975 120.570 0.263 0.000 2.361 10 I HA -0.246 3.924 4.170 -0.000 0.000 0.251 10 I C 2.230 178.667 176.117 0.533 0.000 1.133 10 I CA 0.507 62.006 61.300 0.331 0.000 1.413 10 I CB -0.148 38.023 38.000 0.284 0.000 1.073 10 I HN -0.096 nan 8.210 nan 0.000 0.424 11 F N 1.864 122.070 119.950 0.426 0.000 2.134 11 F HA -0.278 4.248 4.527 -0.000 0.000 0.299 11 F C 2.764 178.696 175.800 0.219 0.000 1.097 11 F CA 2.073 60.255 58.000 0.304 0.000 1.264 11 F CB -0.530 38.519 39.000 0.081 0.000 1.001 11 F HN 0.140 nan 8.300 nan 0.000 0.479 12 T N -0.886 113.845 114.554 0.294 0.000 2.759 12 T HA -0.234 4.115 4.350 -0.000 0.000 0.269 12 T C 2.075 176.796 174.700 0.035 0.000 1.042 12 T CA 1.766 63.952 62.100 0.143 0.000 1.140 12 T CB -1.038 67.921 68.868 0.152 0.000 0.864 12 T HN 0.407 nan 8.240 nan 0.000 0.455 13 L N -1.115 120.139 121.223 0.051 0.000 2.291 13 L HA 0.181 4.521 4.340 -0.000 0.000 0.214 13 L C 2.270 179.050 176.870 -0.150 0.000 1.120 13 L CA 0.927 55.734 54.840 -0.054 0.000 0.799 13 L CB -0.416 41.597 42.059 -0.076 0.000 0.925 13 L HN 0.194 nan 8.230 nan 0.000 0.446 14 F N -0.471 119.405 119.950 -0.123 0.000 2.512 14 F HA -0.073 4.453 4.527 -0.000 0.000 0.296 14 F C 1.251 176.893 175.800 -0.264 0.000 1.110 14 F CA 0.387 58.281 58.000 -0.177 0.000 1.446 14 F CB 0.100 38.966 39.000 -0.223 0.000 1.092 14 F HN 0.000 nan 8.300 nan 0.000 0.554 15 D N 0.519 120.820 120.400 -0.165 0.000 2.631 15 D HA 0.065 4.704 4.640 -0.000 0.000 0.227 15 D C 0.941 177.199 176.300 -0.069 0.000 1.146 15 D CA 0.182 54.071 54.000 -0.185 0.000 1.009 15 D CB 0.046 40.690 40.800 -0.261 0.000 1.057 15 D HN 0.126 nan 8.370 nan 0.000 0.509 16 K N 0.765 121.134 120.400 -0.051 0.000 2.148 16 K HA -0.065 4.255 4.320 -0.000 0.000 0.204 16 K C 1.509 178.098 176.600 -0.018 0.000 1.050 16 K CA 0.816 57.083 56.287 -0.033 0.000 0.942 16 K CB 0.298 32.777 32.500 -0.035 0.000 0.724 16 K HN 0.229 nan 8.250 nan 0.000 0.446 17 K N -0.011 120.380 120.400 -0.015 0.000 2.515 17 K HA -0.019 4.301 4.320 -0.000 0.000 0.196 17 K C 0.967 177.570 176.600 0.005 0.000 1.038 17 K CA 0.646 56.931 56.287 -0.003 0.000 0.967 17 K CB -0.002 32.498 32.500 -0.000 0.000 0.780 17 K HN 0.331 nan 8.250 nan 0.000 0.483 18 G N 2.707 111.512 108.800 0.008 0.000 2.225 18 G HA2 -0.341 3.618 3.960 -0.000 0.000 0.267 18 G HA3 -0.341 3.618 3.960 -0.000 0.000 0.267 18 G C 0.496 175.418 174.900 0.037 0.000 1.024 18 G CA 0.972 46.088 45.100 0.025 0.000 0.784 18 G HN 0.641 nan 8.290 nan 0.000 0.507 19 Q N -1.037 118.785 119.800 0.037 0.000 2.246 19 Q HA 0.463 4.803 4.340 -0.000 0.000 0.202 19 Q C 1.643 177.686 176.000 0.072 0.000 0.883 19 Q CA 0.517 56.346 55.803 0.043 0.000 0.952 19 Q CB 0.276 29.032 28.738 0.029 0.000 1.078 19 Q HN 1.566 nan 8.270 nan 0.000 0.493 20 G N -0.125 108.746 108.800 0.118 0.000 2.153 20 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.252 20 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.252 20 G C 0.087 175.153 174.900 0.276 0.000 0.994 20 G CA 0.174 45.393 45.100 0.198 0.000 0.698 20 G HN 0.955 nan 8.290 nan 0.000 0.521 21 A N -0.770 122.181 122.820 0.219 0.000 2.594 21 A HA 0.863 5.183 4.320 -0.000 0.000 0.295 21 A C -0.322 177.285 177.584 0.037 0.000 1.071 21 A CA -0.278 51.886 52.037 0.212 0.000 0.685 21 A CB 1.343 20.404 19.000 0.102 0.000 1.285 21 A HN 1.689 nan 8.150 nan 0.000 0.405 22 I N -0.871 119.687 120.570 -0.020 0.000 2.797 22 I HA 0.860 5.029 4.170 -0.000 0.000 0.307 22 I C 0.451 176.539 176.117 -0.048 0.000 1.033 22 I CA -1.139 60.093 61.300 -0.114 0.000 1.071 22 I CB 1.990 39.832 38.000 -0.264 0.000 1.255 22 I HN 0.925 nan 8.210 nan 0.000 0.445 23 A N 3.621 126.424 122.820 -0.030 0.000 2.584 23 A HA 0.010 4.329 4.320 -0.000 0.000 0.239 23 A C 1.235 178.808 177.584 -0.018 0.000 1.043 23 A CA 0.125 52.156 52.037 -0.011 0.000 0.756 23 A CB 0.050 19.055 19.000 0.007 0.000 0.963 23 A HN 0.971 nan 8.150 nan 0.000 0.511 24 K N 0.901 121.295 120.400 -0.010 0.000 2.280 24 K HA -0.150 4.170 4.320 -0.000 0.000 0.202 24 K C 0.450 177.045 176.600 -0.007 0.000 1.047 24 K CA 1.653 57.934 56.287 -0.012 0.000 0.942 24 K CB 0.038 32.535 32.500 -0.006 0.000 0.739 24 K HN 0.789 nan 8.250 nan 0.000 0.457 25 D N -0.319 120.082 120.400 0.001 0.000 2.347 25 D HA -0.008 4.632 4.640 -0.000 0.000 0.213 25 D C 0.892 177.203 176.300 0.018 0.000 0.985 25 D CA 0.603 54.610 54.000 0.011 0.000 0.879 25 D CB 0.394 41.204 40.800 0.017 0.000 0.919 25 D HN 0.081 nan 8.370 nan 0.000 0.526 26 S N 0.583 116.287 115.700 0.007 0.000 2.575 26 S HA 0.014 4.484 4.470 -0.000 0.000 0.215 26 S C 1.655 176.215 174.600 -0.067 0.000 0.966 26 S CA -0.291 57.912 58.200 0.005 0.000 0.911 26 S CB 0.415 63.625 63.200 0.017 0.000 0.780 26 S HN 0.155 nan 8.310 nan 0.000 0.514 27 L N 2.744 123.943 121.223 -0.040 0.000 2.017 27 L HA 0.031 4.371 4.340 -0.000 0.000 0.208 27 L C 2.211 179.099 176.870 0.030 0.000 1.073 27 L CA 2.028 56.858 54.840 -0.016 0.000 0.745 27 L CB -1.316 40.742 42.059 -0.003 0.000 0.894 27 L HN 0.306 nan 8.230 nan 0.000 0.432 28 G N -1.002 107.814 108.800 0.026 0.000 2.446 28 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.217 28 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.217 28 G C 1.290 176.220 174.900 0.050 0.000 1.168 28 G CA 0.942 46.066 45.100 0.040 0.000 0.771 28 G HN 0.450 nan 8.290 nan 0.000 0.551 29 D N -0.595 119.841 120.400 0.060 0.000 2.117 29 D HA -0.122 4.517 4.640 -0.000 0.000 0.197 29 D C 1.959 178.303 176.300 0.072 0.000 0.987 29 D CA 0.909 54.986 54.000 0.127 0.000 0.829 29 D CB -0.367 40.605 40.800 0.287 0.000 0.961 29 D HN 0.403 nan 8.370 nan 0.000 0.460 30 Y N 1.550 121.631 120.300 -0.366 0.000 2.145 30 Y HA -0.145 4.405 4.550 -0.000 0.000 0.286 30 Y C 2.215 178.069 175.900 -0.077 0.000 1.145 30 Y CA 1.270 59.058 58.100 -0.520 0.000 1.148 30 Y CB -0.485 37.572 38.460 -0.672 0.000 0.981 30 Y HN -0.107 nan 8.280 nan 0.000 0.507 31 L N -0.158 121.045 121.223 -0.033 0.000 2.131 31 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 31 L C 2.594 179.489 176.870 0.042 0.000 1.092 31 L CA 1.456 56.317 54.840 0.035 0.000 0.759 31 L CB -0.472 41.660 42.059 0.122 0.000 0.903 31 L HN 0.181 nan 8.230 nan 0.000 0.435 32 R N -0.305 120.209 120.500 0.023 0.000 2.073 32 R HA -0.036 4.304 4.340 -0.000 0.000 0.229 32 R C 2.456 178.747 176.300 -0.016 0.000 1.120 32 R CA 1.099 57.217 56.100 0.029 0.000 0.967 32 R CB -0.378 29.953 30.300 0.050 0.000 0.862 32 R HN 0.311 nan 8.270 nan 0.000 0.436 33 A N 1.863 124.676 122.820 -0.013 0.000 1.972 33 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 33 A C 2.079 179.601 177.584 -0.102 0.000 1.169 33 A CA 1.333 53.371 52.037 0.003 0.000 0.635 33 A CB -0.577 18.538 19.000 0.192 0.000 0.810 33 A HN 0.473 nan 8.150 nan 0.000 0.446 34 I N -5.280 115.151 120.570 -0.233 0.000 3.684 34 I HA 0.471 4.641 4.170 -0.000 0.000 0.304 34 I C 1.154 177.090 176.117 -0.301 0.000 1.278 34 I CA 0.767 61.912 61.300 -0.259 0.000 1.272 34 I CB 0.144 37.939 38.000 -0.342 0.000 1.029 34 I HN 0.304 nan 8.210 nan 0.000 0.458 35 G N 0.070 108.709 108.800 -0.268 0.000 2.273 35 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.162 35 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.162 35 G C -0.154 174.569 174.900 -0.294 0.000 1.006 35 G CA -0.545 44.377 45.100 -0.298 0.000 0.704 35 G HN 0.416 nan 8.290 nan 0.000 0.487 36 Y N -0.174 120.100 120.300 -0.044 0.000 2.458 36 Y HA 0.672 5.222 4.550 -0.000 0.000 0.322 36 Y C 0.783 176.672 175.900 -0.019 0.000 1.259 36 Y CA -0.694 57.390 58.100 -0.027 0.000 1.302 36 Y CB 1.348 39.793 38.460 -0.025 0.000 1.314 36 Y HN 0.052 nan 8.280 nan 0.000 0.509 37 N N 1.417 120.221 118.700 0.173 0.000 2.733 37 N HA 0.360 5.100 4.740 -0.000 0.000 0.271 37 N C -3.155 172.395 175.510 0.067 0.000 1.720 37 N CA -1.785 51.319 53.050 0.089 0.000 0.803 37 N CB 0.521 39.041 38.487 0.056 0.000 1.208 37 N HN 0.177 nan 8.380 nan 0.000 0.498 38 P HA 0.236 nan 4.420 nan 0.000 0.277 38 P C -0.014 177.299 177.300 0.022 0.000 1.240 38 P CA -0.353 62.763 63.100 0.026 0.000 0.798 38 P CB 0.744 32.450 31.700 0.010 0.000 0.979 39 T N -1.428 113.135 114.554 0.014 0.000 2.816 39 T HA 0.156 4.506 4.350 -0.000 0.000 0.282 39 T C 1.211 175.918 174.700 0.011 0.000 0.993 39 T CA -0.504 61.604 62.100 0.013 0.000 0.994 39 T CB 0.195 69.068 68.868 0.009 0.000 1.025 39 T HN 0.164 nan 8.240 nan 0.000 0.529 40 N N 0.310 119.017 118.700 0.012 0.000 2.205 40 N HA -0.124 4.616 4.740 -0.000 0.000 0.186 40 N C 1.894 177.408 175.510 0.005 0.000 1.015 40 N CA 0.840 53.896 53.050 0.010 0.000 0.862 40 N CB -0.409 38.085 38.487 0.011 0.000 0.986 40 N HN 0.529 nan 8.380 nan 0.000 0.429 41 Q N 0.726 120.529 119.800 0.004 0.000 2.020 41 Q HA -0.075 4.265 4.340 -0.000 0.000 0.202 41 Q C 2.148 178.146 176.000 -0.003 0.000 0.982 41 Q CA 0.776 56.579 55.803 0.001 0.000 0.838 41 Q CB -0.631 28.108 28.738 0.001 0.000 0.899 41 Q HN 0.292 nan 8.270 nan 0.000 0.423 42 L N 0.208 121.428 121.223 -0.005 0.000 2.012 42 L HA -0.156 4.183 4.340 -0.000 0.000 0.210 42 L C 2.290 179.150 176.870 -0.016 0.000 1.073 42 L CA 1.485 56.317 54.840 -0.013 0.000 0.748 42 L CB -0.805 41.244 42.059 -0.017 0.000 0.891 42 L HN -0.020 nan 8.230 nan 0.000 0.431 43 V N -0.405 119.503 119.914 -0.010 0.000 2.255 43 V HA -0.358 3.761 4.120 -0.000 0.000 0.247 43 V C 2.588 178.677 176.094 -0.007 0.000 1.051 43 V CA 2.180 64.475 62.300 -0.008 0.000 1.018 43 V CB -0.742 31.082 31.823 0.003 0.000 0.641 43 V HN 0.567 nan 8.190 nan 0.000 0.445 44 Q N -0.526 119.272 119.800 -0.004 0.000 2.135 44 Q HA -0.239 4.100 4.340 -0.000 0.000 0.204 44 Q C 2.049 178.045 176.000 -0.007 0.000 0.981 44 Q CA 1.788 57.588 55.803 -0.004 0.000 0.856 44 Q CB -0.240 28.498 28.738 -0.001 0.000 0.902 44 Q HN 0.641 nan 8.270 nan 0.000 0.425 45 D N 0.393 120.788 120.400 -0.009 0.000 2.144 45 D HA -0.085 4.554 4.640 -0.000 0.000 0.200 45 D C 1.816 178.106 176.300 -0.015 0.000 0.978 45 D CA 0.765 54.758 54.000 -0.011 0.000 0.833 45 D CB -0.048 40.745 40.800 -0.012 0.000 0.961 45 D HN 0.251 nan 8.370 nan 0.000 0.470 46 I N 0.691 121.249 120.570 -0.020 0.000 2.179 46 I HA -0.245 3.924 4.170 -0.000 0.000 0.242 46 I C 2.345 178.450 176.117 -0.019 0.000 1.088 46 I CA 0.806 62.091 61.300 -0.025 0.000 1.357 46 I CB -0.054 37.925 38.000 -0.035 0.000 1.051 46 I HN -0.046 nan 8.210 nan 0.000 0.409 47 I N 0.810 121.372 120.570 -0.015 0.000 2.163 47 I HA -0.303 3.867 4.170 -0.000 0.000 0.240 47 I C 2.095 178.206 176.117 -0.010 0.000 1.081 47 I CA 1.337 62.630 61.300 -0.012 0.000 1.353 47 I CB -0.523 37.472 38.000 -0.008 0.000 1.054 47 I HN 0.298 nan 8.210 nan 0.000 0.407 48 N N 1.345 120.039 118.700 -0.009 0.000 2.289 48 N HA -0.110 4.630 4.740 -0.000 0.000 0.184 48 N C 1.711 177.215 175.510 -0.009 0.000 1.016 48 N CA 1.342 54.388 53.050 -0.008 0.000 0.872 48 N CB -0.415 38.069 38.487 -0.006 0.000 0.973 48 N HN 0.337 nan 8.380 nan 0.000 0.433 49 A N -0.006 122.808 122.820 -0.011 0.000 2.248 49 A HA -0.081 4.239 4.320 -0.000 0.000 0.210 49 A C 0.503 178.080 177.584 -0.012 0.000 1.174 49 A CA 0.582 52.612 52.037 -0.012 0.000 0.750 49 A CB -0.040 18.951 19.000 -0.014 0.000 0.780 49 A HN 0.062 nan 8.150 nan 0.000 0.478 50 D N -0.782 119.611 120.400 -0.011 0.000 2.440 50 D HA 0.258 4.898 4.640 -0.000 0.000 0.252 50 D C 1.235 177.529 176.300 -0.009 0.000 1.180 50 D CA 0.487 54.480 54.000 -0.011 0.000 0.894 50 D CB 1.283 42.075 40.800 -0.013 0.000 1.111 50 D HN 0.151 nan 8.370 nan 0.000 0.544 51 S N 1.968 117.663 115.700 -0.008 0.000 2.374 51 S HA -0.229 4.241 4.470 -0.000 0.000 0.227 51 S C 1.923 176.519 174.600 -0.007 0.000 1.037 51 S CA 1.569 59.765 58.200 -0.007 0.000 1.024 51 S CB -0.168 63.029 63.200 -0.006 0.000 0.861 51 S HN 0.332 nan 8.310 nan 0.000 0.456 52 S N 1.020 116.715 115.700 -0.008 0.000 2.399 52 S HA 0.088 4.558 4.470 -0.000 0.000 0.231 52 S C 1.699 176.294 174.600 -0.008 0.000 1.022 52 S CA 1.148 59.343 58.200 -0.008 0.000 0.983 52 S CB -0.494 62.700 63.200 -0.010 0.000 0.803 52 S HN 0.618 nan 8.310 nan 0.000 0.480 53 L N 0.223 121.440 121.223 -0.009 0.000 2.408 53 L HA 0.250 4.590 4.340 -0.000 0.000 0.215 53 L C 2.588 179.454 176.870 -0.007 0.000 1.081 53 L CA 0.304 55.139 54.840 -0.009 0.000 0.840 53 L CB -0.526 41.526 42.059 -0.012 0.000 1.002 53 L HN 0.264 nan 8.230 nan 0.000 0.468 54 R N 1.024 121.519 120.500 -0.007 0.000 2.189 54 R HA -0.248 4.092 4.340 -0.000 0.000 0.252 54 R C 0.733 177.030 176.300 -0.004 0.000 1.134 54 R CA 2.412 58.509 56.100 -0.006 0.000 0.954 54 R CB -0.068 30.228 30.300 -0.005 0.000 0.890 54 R HN 0.376 nan 8.270 nan 0.000 0.443 55 D N -0.931 119.467 120.400 -0.004 0.000 2.440 55 D HA 0.169 4.809 4.640 -0.000 0.000 0.216 55 D C -0.420 175.879 176.300 -0.002 0.000 1.150 55 D CA 0.186 54.185 54.000 -0.002 0.000 0.832 55 D CB 0.872 41.671 40.800 -0.002 0.000 0.992 55 D HN 0.317 nan 8.370 nan 0.000 0.502 56 A N 0.765 123.583 122.820 -0.003 0.000 2.386 56 A HA 0.220 4.540 4.320 -0.000 0.000 0.248 56 A C 1.420 179.004 177.584 -0.001 0.000 1.082 56 A CA -0.028 52.008 52.037 -0.002 0.000 0.789 56 A CB 1.075 20.073 19.000 -0.003 0.000 1.025 56 A HN 0.057 nan 8.150 nan 0.000 0.490 57 S N 0.007 115.707 115.700 0.001 0.000 2.486 57 S HA 0.166 4.636 4.470 -0.000 0.000 0.220 57 S C 0.726 175.328 174.600 0.002 0.000 1.011 57 S CA 0.940 59.141 58.200 0.002 0.000 0.921 57 S CB -0.414 62.787 63.200 0.003 0.000 0.785 57 S HN 1.690 nan 8.310 nan 0.000 0.517 58 S N -0.204 115.499 115.700 0.004 0.000 2.638 58 S HA 0.743 5.213 4.470 -0.000 0.000 0.274 58 S C -1.400 173.206 174.600 0.011 0.000 1.157 58 S CA -0.987 57.216 58.200 0.006 0.000 0.826 58 S CB 1.322 64.529 63.200 0.012 0.000 1.139 58 S HN 0.245 nan 8.310 nan 0.000 0.474 59 L N 1.765 123.001 121.223 0.021 0.000 2.408 59 L HA 0.640 4.980 4.340 -0.000 0.000 0.268 59 L C 0.321 177.237 176.870 0.075 0.000 0.986 59 L CA -0.819 54.035 54.840 0.023 0.000 0.820 59 L CB 2.595 44.654 42.059 -0.001 0.000 1.303 59 L HN 1.029 nan 8.230 nan 0.000 0.411 60 T N -1.474 113.097 114.554 0.028 0.000 2.847 60 T HA 0.251 4.600 4.350 -0.000 0.000 0.279 60 T C 0.901 175.466 174.700 -0.225 0.000 0.984 60 T CA -0.650 61.448 62.100 -0.003 0.000 0.988 60 T CB 1.307 70.145 68.868 -0.050 0.000 1.040 60 T HN 0.462 nan 8.240 nan 0.000 0.528 61 L N 0.581 121.415 121.223 -0.648 0.000 2.042 61 L HA -0.037 4.302 4.340 -0.000 0.000 0.210 61 L C 1.982 178.626 176.870 -0.376 0.000 1.076 61 L CA 2.010 56.319 54.840 -0.886 0.000 0.749 61 L CB -1.133 40.235 42.059 -1.151 0.000 0.893 61 L HN 0.714 nan 8.230 nan 0.000 0.432 62 D N -0.914 119.335 120.400 -0.252 0.000 2.117 62 D HA -0.197 4.443 4.640 -0.000 0.000 0.197 62 D C 2.224 178.462 176.300 -0.103 0.000 0.987 62 D CA 1.247 55.162 54.000 -0.142 0.000 0.829 62 D CB -0.088 40.651 40.800 -0.102 0.000 0.961 62 D HN 0.509 nan 8.370 nan 0.000 0.460 63 Q N -0.084 119.658 119.800 -0.096 0.000 2.084 63 Q HA -0.089 4.251 4.340 -0.000 0.000 0.202 63 Q C 2.444 178.409 176.000 -0.058 0.000 0.978 63 Q CA 0.823 56.589 55.803 -0.062 0.000 0.844 63 Q CB -0.015 28.694 28.738 -0.049 0.000 0.898 63 Q HN 0.345 nan 8.270 nan 0.000 0.426 64 I N 0.006 120.527 120.570 -0.082 0.000 2.252 64 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 64 I C 2.182 178.294 176.117 -0.008 0.000 1.102 64 I CA 1.068 62.340 61.300 -0.047 0.000 1.385 64 I CB -0.304 37.642 38.000 -0.088 0.000 1.064 64 I HN 0.207 nan 8.210 nan 0.000 0.414 65 T N 0.486 115.019 114.554 -0.035 0.000 2.720 65 T HA -0.148 4.202 4.350 -0.000 0.000 0.268 65 T C 1.916 176.613 174.700 -0.005 0.000 1.037 65 T CA 1.597 63.695 62.100 -0.004 0.000 1.144 65 T CB -0.727 68.120 68.868 -0.035 0.000 0.864 65 T HN 0.589 nan 8.240 nan 0.000 0.444 66 G N 1.172 109.958 108.800 -0.023 0.000 2.418 66 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.217 66 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.217 66 G C 1.528 176.417 174.900 -0.018 0.000 1.158 66 G CA 0.462 45.550 45.100 -0.020 0.000 0.771 66 G HN 0.434 nan 8.290 nan 0.000 0.545 67 L N 0.013 121.224 121.223 -0.019 0.000 2.042 67 L HA -0.075 4.265 4.340 -0.000 0.000 0.210 67 L C 2.884 179.735 176.870 -0.033 0.000 1.076 67 L CA 0.834 55.660 54.840 -0.023 0.000 0.749 67 L CB -0.294 41.753 42.059 -0.019 0.000 0.893 67 L HN 0.233 nan 8.230 nan 0.000 0.432 68 I N -0.565 119.993 120.570 -0.019 0.000 2.179 68 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 68 I C 2.427 178.522 176.117 -0.037 0.000 1.088 68 I CA 1.351 62.626 61.300 -0.041 0.000 1.357 68 I CB -0.276 37.745 38.000 0.034 0.000 1.051 68 I HN 0.279 nan 8.210 nan 0.000 0.409 69 E N 0.241 120.435 120.200 -0.009 0.000 2.150 69 E HA -0.171 4.178 4.350 -0.000 0.000 0.193 69 E C 2.095 178.686 176.600 -0.015 0.000 0.985 69 E CA 1.629 58.027 56.400 -0.004 0.000 0.814 69 E CB 0.036 29.736 29.700 0.001 0.000 0.752 69 E HN 0.513 nan 8.360 nan 0.000 0.466 70 V N -1.509 118.392 119.914 -0.023 0.000 3.608 70 V HA 0.118 4.238 4.120 -0.000 0.000 0.269 70 V C 0.740 176.814 176.094 -0.033 0.000 1.245 70 V CA 0.572 62.858 62.300 -0.024 0.000 1.138 70 V CB 0.028 31.839 31.823 -0.021 0.000 0.841 70 V HN 0.119 nan 8.190 nan 0.000 0.451 71 N N 0.748 119.418 118.700 -0.051 0.000 2.365 71 N HA 0.143 4.883 4.740 -0.000 0.000 0.257 71 N C 1.123 176.579 175.510 -0.091 0.000 1.287 71 N CA 0.358 53.367 53.050 -0.069 0.000 0.882 71 N CB 1.151 39.588 38.487 -0.084 0.000 1.250 71 N HN 0.676 nan 8.380 nan 0.000 0.507 72 E N 1.723 121.886 120.200 -0.063 0.000 2.110 72 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 72 E C 1.492 178.070 176.600 -0.037 0.000 0.988 72 E CA 1.263 57.630 56.400 -0.055 0.000 0.804 72 E CB 0.336 30.034 29.700 -0.003 0.000 0.745 72 E HN 0.186 nan 8.360 nan 0.000 0.458 73 K N 0.255 120.641 120.400 -0.023 0.000 2.025 73 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 73 K C 2.121 178.711 176.600 -0.017 0.000 1.049 73 K CA 1.520 57.802 56.287 -0.007 0.000 0.933 73 K CB -0.101 32.396 32.500 -0.004 0.000 0.714 73 K HN 0.265 nan 8.250 nan 0.000 0.438 74 E N 1.017 121.194 120.200 -0.037 0.000 2.110 74 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 74 E C 2.171 178.734 176.600 -0.062 0.000 0.988 74 E CA 0.870 57.246 56.400 -0.041 0.000 0.804 74 E CB -0.155 29.517 29.700 -0.046 0.000 0.745 74 E HN 0.242 nan 8.360 nan 0.000 0.458 75 L N 1.200 122.342 121.223 -0.135 0.000 2.072 75 L HA -0.150 4.190 4.340 -0.000 0.000 0.205 75 L C 2.093 178.956 176.870 -0.012 0.000 1.079 75 L CA 0.864 55.556 54.840 -0.247 0.000 0.752 75 L CB -0.275 41.328 42.059 -0.759 0.000 0.906 75 L HN 0.007 nan 8.230 nan 0.000 0.436 76 D N 0.400 120.840 120.400 0.067 0.000 2.182 76 D HA -0.179 4.461 4.640 -0.000 0.000 0.201 76 D C 2.143 178.508 176.300 0.109 0.000 0.986 76 D CA 1.486 55.589 54.000 0.172 0.000 0.847 76 D CB 0.064 40.937 40.800 0.123 0.000 0.942 76 D HN 0.321 nan 8.370 nan 0.000 0.467 77 A N 0.374 123.229 122.820 0.060 0.000 2.067 77 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 77 A C 2.210 179.827 177.584 0.054 0.000 1.158 77 A CA 1.895 53.960 52.037 0.047 0.000 0.661 77 A CB -0.663 18.352 19.000 0.025 0.000 0.801 77 A HN 0.359 nan 8.150 nan 0.000 0.452 78 T N -3.043 111.552 114.554 0.068 0.000 3.085 78 T HA -0.047 4.303 4.350 -0.000 0.000 0.263 78 T C 1.341 176.088 174.700 0.078 0.000 1.127 78 T CA 1.600 63.741 62.100 0.068 0.000 1.103 78 T CB -0.675 68.236 68.868 0.073 0.000 0.921 78 T HN 0.539 nan 8.240 nan 0.000 0.510 79 T N -0.598 114.012 114.554 0.094 0.000 3.092 79 T HA 0.257 4.607 4.350 -0.000 0.000 0.258 79 T C 0.461 175.193 174.700 0.053 0.000 1.031 79 T CA -0.844 61.296 62.100 0.066 0.000 0.925 79 T CB -0.373 68.531 68.868 0.059 0.000 1.036 79 T HN 0.668 nan 8.240 nan 0.000 0.544 80 K N 1.584 122.018 120.400 0.058 0.000 2.326 80 K HA 0.630 4.950 4.320 -0.000 0.000 0.275 80 K C 0.284 176.924 176.600 0.067 0.000 1.018 80 K CA -0.607 55.717 56.287 0.062 0.000 0.962 80 K CB 0.568 33.103 32.500 0.058 0.000 0.953 80 K HN 0.095 nan 8.250 nan 0.000 0.475 81 A N 3.446 126.327 122.820 0.102 0.000 2.565 81 A HA 0.012 4.332 4.320 -0.000 0.000 0.237 81 A C -0.368 177.305 177.584 0.148 0.000 1.053 81 A CA 0.185 52.312 52.037 0.149 0.000 0.755 81 A CB -0.011 19.198 19.000 0.350 0.000 0.980 81 A HN 0.776 nan 8.150 nan 0.000 0.506 82 K N 1.531 121.987 120.400 0.095 0.000 2.208 82 K HA 0.365 4.685 4.320 -0.000 0.000 0.247 82 K C 1.033 177.734 176.600 0.170 0.000 0.953 82 K CA -0.471 55.873 56.287 0.095 0.000 0.837 82 K CB 1.457 33.977 32.500 0.033 0.000 1.131 82 K HN 0.711 nan 8.250 nan 0.000 0.431 83 T N 1.641 116.299 114.554 0.173 0.000 2.624 83 T HA -0.192 4.157 4.350 -0.000 0.000 0.268 83 T C 1.237 176.061 174.700 0.206 0.000 1.041 83 T CA 1.769 64.000 62.100 0.220 0.000 1.159 83 T CB -0.137 68.813 68.868 0.138 0.000 0.863 83 T HN 0.570 nan 8.240 nan 0.000 0.434 84 E N 1.193 121.458 120.200 0.110 0.000 2.171 84 E HA -0.127 4.222 4.350 -0.000 0.000 0.197 84 E C 2.029 178.632 176.600 0.005 0.000 0.997 84 E CA 1.019 57.461 56.400 0.070 0.000 0.810 84 E CB -0.413 29.308 29.700 0.036 0.000 0.738 84 E HN 0.495 nan 8.360 nan 0.000 0.467 85 D N -0.762 119.573 120.400 -0.108 0.000 2.178 85 D HA -0.137 4.503 4.640 -0.000 0.000 0.201 85 D C 1.437 177.486 176.300 -0.418 0.000 0.980 85 D CA 0.937 54.732 54.000 -0.341 0.000 0.842 85 D CB -0.157 40.266 40.800 -0.628 0.000 0.948 85 D HN 0.290 nan 8.370 nan 0.000 0.472 86 F N 0.069 120.077 119.950 0.098 0.000 2.530 86 F HA 0.009 4.536 4.527 -0.001 0.000 0.292 86 F C 2.390 178.316 175.800 0.211 0.000 1.109 86 F CA -0.046 58.039 58.000 0.142 0.000 1.450 86 F CB -0.316 38.787 39.000 0.172 0.000 1.114 86 F HN -0.233 nan 8.300 nan 0.000 0.560 87 V N 0.829 120.957 119.914 0.357 0.000 2.453 87 V HA -0.356 3.764 4.120 -0.000 0.000 0.252 87 V C 2.465 178.701 176.094 0.237 0.000 1.068 87 V CA 1.942 64.462 62.300 0.367 0.000 1.070 87 V CB -0.678 31.336 31.823 0.318 0.000 0.664 87 V HN 0.309 nan 8.190 nan 0.000 0.461 88 K N 0.358 120.834 120.400 0.127 0.000 2.103 88 K HA -0.206 4.114 4.320 -0.000 0.000 0.207 88 K C 2.201 178.787 176.600 -0.024 0.000 1.048 88 K CA 1.532 57.838 56.287 0.032 0.000 0.930 88 K CB -0.334 32.160 32.500 -0.009 0.000 0.716 88 K HN 0.461 nan 8.250 nan 0.000 0.444 89 A N 0.201 123.011 122.820 -0.018 0.000 1.978 89 A HA -0.143 4.177 4.320 -0.000 0.000 0.220 89 A C 1.760 179.168 177.584 -0.293 0.000 1.170 89 A CA 1.369 53.314 52.037 -0.154 0.000 0.636 89 A CB -0.576 18.304 19.000 -0.201 0.000 0.810 89 A HN 0.364 nan 8.150 nan 0.000 0.448 90 F N -0.727 119.167 119.950 -0.093 0.000 2.317 90 F HA -0.015 4.512 4.527 -0.001 0.000 0.290 90 F C 2.700 178.337 175.800 -0.272 0.000 1.075 90 F CA 1.034 58.834 58.000 -0.333 0.000 1.380 90 F CB -0.434 37.871 39.000 -1.158 0.000 1.093 90 F HN 0.163 nan 8.300 nan 0.000 0.524 91 Q N 0.105 119.883 119.800 -0.036 0.000 2.096 91 Q HA -0.214 4.126 4.340 -0.000 0.000 0.204 91 Q C 2.478 178.465 176.000 -0.022 0.000 0.982 91 Q CA 1.814 57.649 55.803 0.053 0.000 0.850 91 Q CB -0.912 27.881 28.738 0.092 0.000 0.901 91 Q HN 0.361 nan 8.270 nan 0.000 0.422 92 V N 0.441 120.254 119.914 -0.169 0.000 2.380 92 V HA -0.256 3.864 4.120 -0.000 0.000 0.251 92 V C 1.483 177.330 176.094 -0.412 0.000 1.063 92 V CA 1.819 63.903 62.300 -0.360 0.000 1.055 92 V CB -0.365 31.102 31.823 -0.593 0.000 0.657 92 V HN 0.309 nan 8.190 nan 0.000 0.455 93 F N -0.455 119.485 119.950 -0.017 0.000 2.776 93 F HA 0.282 4.809 4.527 -0.000 0.000 0.300 93 F C 0.955 176.782 175.800 0.045 0.000 1.116 93 F CA 0.320 58.322 58.000 0.003 0.000 1.375 93 F CB 0.071 39.063 39.000 -0.012 0.000 1.109 93 F HN 0.178 nan 8.300 nan 0.000 0.585 94 D N 1.193 121.716 120.400 0.205 0.000 2.518 94 D HA 0.056 4.696 4.640 -0.000 0.000 0.230 94 D C 1.358 177.744 176.300 0.143 0.000 1.138 94 D CA -0.015 54.117 54.000 0.220 0.000 0.964 94 D CB 0.341 41.346 40.800 0.341 0.000 1.011 94 D HN 0.067 nan 8.370 nan 0.000 0.517 95 K N 1.604 122.069 120.400 0.109 0.000 2.032 95 K HA -0.147 4.173 4.320 -0.000 0.000 0.209 95 K C 0.864 177.503 176.600 0.065 0.000 1.048 95 K CA 1.127 57.455 56.287 0.069 0.000 0.927 95 K CB 0.303 32.837 32.500 0.056 0.000 0.712 95 K HN 0.216 nan 8.250 nan 0.000 0.441 96 E N 0.358 120.600 120.200 0.072 0.000 2.502 96 E HA -0.036 4.314 4.350 -0.000 0.000 0.194 96 E C 0.213 176.853 176.600 0.067 0.000 1.062 96 E CA 0.202 56.638 56.400 0.059 0.000 0.867 96 E CB 0.309 30.039 29.700 0.050 0.000 0.888 96 E HN 0.290 nan 8.360 nan 0.000 0.510 97 S N 0.551 116.310 115.700 0.098 0.000 3.706 97 S HA -0.181 4.289 4.470 -0.000 0.000 0.363 97 S C 1.300 175.944 174.600 0.074 0.000 0.999 97 S CA 0.790 59.055 58.200 0.108 0.000 1.143 97 S CB -1.553 61.694 63.200 0.079 0.000 0.902 97 S HN 0.584 nan 8.310 nan 0.000 0.476 98 T N -1.537 113.065 114.554 0.080 0.000 2.985 98 T HA 0.345 4.695 4.350 -0.000 0.000 0.266 98 T C 2.062 176.734 174.700 -0.047 0.000 1.076 98 T CA 1.161 63.276 62.100 0.025 0.000 1.135 98 T CB -0.460 68.431 68.868 0.038 0.000 0.890 98 T HN 2.065 nan 8.240 nan 0.000 0.480 99 G N 1.074 109.826 108.800 -0.081 0.000 2.159 99 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.256 99 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.256 99 G C -0.054 174.428 174.900 -0.696 0.000 0.977 99 G CA 0.329 45.130 45.100 -0.498 0.000 0.652 99 G HN 0.696 nan 8.290 nan 0.000 0.531 100 K N -0.663 119.628 120.400 -0.182 0.000 2.328 100 K HA 0.761 5.081 4.320 -0.000 0.000 0.246 100 K C -1.010 175.727 176.600 0.228 0.000 0.955 100 K CA -0.832 55.431 56.287 -0.041 0.000 0.817 100 K CB 3.178 35.661 32.500 -0.029 0.000 1.208 100 K HN 0.290 nan 8.250 nan 0.000 0.432 101 V N 1.503 121.538 119.914 0.202 0.000 2.789 101 V HA 0.332 4.452 4.120 -0.000 0.000 0.311 101 V C -0.626 175.511 176.094 0.072 0.000 1.073 101 V CA -0.494 61.923 62.300 0.195 0.000 0.921 101 V CB 2.060 34.037 31.823 0.255 0.000 1.009 101 V HN 0.969 nan 8.190 nan 0.000 0.426 102 S N 4.658 120.389 115.700 0.051 0.000 2.576 102 S HA 0.176 4.646 4.470 -0.000 0.000 0.276 102 S C 1.141 175.738 174.600 -0.005 0.000 1.339 102 S CA 0.416 58.623 58.200 0.013 0.000 1.039 102 S CB 1.520 64.723 63.200 0.006 0.000 0.902 102 S HN 1.252 nan 8.310 nan 0.000 0.516 103 V N 3.634 123.536 119.914 -0.020 0.000 2.469 103 V HA -0.045 4.074 4.120 -0.000 0.000 0.251 103 V C 2.239 178.325 176.094 -0.013 0.000 1.064 103 V CA 2.682 64.963 62.300 -0.031 0.000 1.066 103 V CB -1.450 30.355 31.823 -0.029 0.000 0.667 103 V HN 1.095 nan 8.190 nan 0.000 0.461 104 G N -0.980 107.818 108.800 -0.004 0.000 2.418 104 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.217 104 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.217 104 G C 1.275 176.190 174.900 0.026 0.000 1.158 104 G CA 1.007 46.112 45.100 0.009 0.000 0.771 104 G HN 0.560 nan 8.290 nan 0.000 0.545 105 D N -0.128 120.274 120.400 0.003 0.000 2.123 105 D HA -0.048 4.592 4.640 -0.000 0.000 0.200 105 D C 2.381 178.702 176.300 0.033 0.000 0.976 105 D CA 0.320 54.317 54.000 -0.005 0.000 0.831 105 D CB -0.331 40.444 40.800 -0.041 0.000 0.974 105 D HN 0.223 nan 8.370 nan 0.000 0.469 106 L N 0.968 122.209 121.223 0.031 0.000 2.012 106 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 106 L C 2.249 179.124 176.870 0.009 0.000 1.073 106 L CA 1.704 56.561 54.840 0.030 0.000 0.748 106 L CB -0.256 41.765 42.059 -0.063 0.000 0.891 106 L HN -0.122 nan 8.230 nan 0.000 0.431 107 R N -2.031 118.476 120.500 0.012 0.000 2.092 107 R HA -0.239 4.100 4.340 -0.000 0.000 0.231 107 R C 2.386 178.690 176.300 0.005 0.000 1.119 107 R CA 1.719 57.823 56.100 0.007 0.000 0.970 107 R CB -0.601 29.708 30.300 0.015 0.000 0.864 107 R HN 0.513 nan 8.270 nan 0.000 0.440 108 Y N 1.110 121.371 120.300 -0.065 0.000 2.097 108 Y HA -0.246 4.304 4.550 0.000 0.000 0.282 108 Y C 2.188 178.032 175.900 -0.093 0.000 1.152 108 Y CA 2.327 60.380 58.100 -0.078 0.000 1.136 108 Y CB -0.209 38.193 38.460 -0.097 0.000 0.975 108 Y HN 0.012 nan 8.280 nan 0.000 0.498 109 M N -0.555 119.042 119.600 -0.005 0.000 2.108 109 M HA -0.249 4.231 4.480 -0.000 0.000 0.261 109 M C 2.101 178.328 176.300 -0.120 0.000 1.066 109 M CA 1.756 56.995 55.300 -0.102 0.000 1.107 109 M CB -0.516 32.007 32.600 -0.129 0.000 1.356 109 M HN 0.293 nan 8.290 nan 0.000 0.406 110 L N -0.575 120.604 121.223 -0.073 0.000 2.179 110 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 110 L C 2.572 179.396 176.870 -0.076 0.000 1.096 110 L CA 1.448 56.263 54.840 -0.041 0.000 0.779 110 L CB -0.728 41.339 42.059 0.013 0.000 0.922 110 L HN 0.472 nan 8.230 nan 0.000 0.443 111 T N -5.424 109.054 114.554 -0.128 0.000 3.014 111 T HA 0.123 4.472 4.350 -0.000 0.000 0.250 111 T C 1.575 176.149 174.700 -0.210 0.000 1.060 111 T CA 0.535 62.555 62.100 -0.134 0.000 1.040 111 T CB 0.480 69.284 68.868 -0.108 0.000 0.971 111 T HN 0.247 nan 8.240 nan 0.000 0.497 112 G N 0.719 109.309 108.800 -0.350 0.000 2.833 112 G HA2 0.504 4.464 3.960 -0.000 0.000 0.210 112 G HA3 0.504 4.464 3.960 -0.000 0.000 0.210 112 G C 0.296 175.035 174.900 -0.267 0.000 1.139 112 G CA -0.211 44.630 45.100 -0.432 0.000 0.771 112 G HN 0.444 nan 8.290 nan 0.000 0.535 113 L N -1.466 119.641 121.223 -0.194 0.000 2.256 113 L HA 0.664 5.004 4.340 -0.000 0.000 0.261 113 L C 1.475 178.306 176.870 -0.064 0.000 1.022 113 L CA -0.388 54.389 54.840 -0.105 0.000 0.828 113 L CB 1.549 43.563 42.059 -0.075 0.000 1.374 113 L HN 0.348 nan 8.230 nan 0.000 0.436 114 G N 0.719 109.499 108.800 -0.034 0.000 2.634 114 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.309 114 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.309 114 G C 0.153 175.042 174.900 -0.019 0.000 1.265 114 G CA 0.466 45.556 45.100 -0.017 0.000 0.998 114 G HN 0.733 nan 8.290 nan 0.000 0.551 115 E N 1.634 121.828 120.200 -0.011 0.000 1.932 115 E HA 0.344 4.694 4.350 -0.000 0.000 0.259 115 E C 0.179 176.768 176.600 -0.018 0.000 1.099 115 E CA -0.307 56.087 56.400 -0.010 0.000 0.970 115 E CB -0.267 29.433 29.700 0.001 0.000 1.143 115 E HN 0.382 nan 8.360 nan 0.000 0.441 116 K N 2.876 123.257 120.400 -0.032 0.000 2.504 116 K HA -0.025 4.295 4.320 -0.000 0.000 0.278 116 K C 0.121 176.702 176.600 -0.032 0.000 1.025 116 K CA 0.347 56.607 56.287 -0.045 0.000 1.093 116 K CB 0.490 32.955 32.500 -0.059 0.000 0.873 116 K HN 0.418 nan 8.250 nan 0.000 0.483 117 L N 1.914 123.119 121.223 -0.030 0.000 2.468 117 L HA 0.232 4.571 4.340 -0.000 0.000 0.254 117 L C 1.062 177.917 176.870 -0.025 0.000 1.171 117 L CA -0.574 54.256 54.840 -0.017 0.000 0.809 117 L CB 0.863 42.921 42.059 -0.001 0.000 1.155 117 L HN 0.750 nan 8.230 nan 0.000 0.473 118 T N -4.302 110.243 114.554 -0.015 0.000 2.944 118 T HA 0.184 4.534 4.350 -0.000 0.000 0.284 118 T C 0.577 175.269 174.700 -0.013 0.000 1.010 118 T CA -0.824 61.265 62.100 -0.018 0.000 1.025 118 T CB 1.413 70.273 68.868 -0.013 0.000 1.079 118 T HN 0.459 nan 8.240 nan 0.000 0.516 119 D N 0.894 121.285 120.400 -0.014 0.000 2.172 119 D HA -0.138 4.502 4.640 -0.000 0.000 0.196 119 D C 2.244 178.543 176.300 -0.001 0.000 0.999 119 D CA 1.849 55.844 54.000 -0.008 0.000 0.856 119 D CB -0.631 40.165 40.800 -0.007 0.000 0.934 119 D HN 0.758 nan 8.370 nan 0.000 0.453 120 A N 0.731 123.550 122.820 -0.001 0.000 1.930 120 A HA -0.169 4.150 4.320 -0.000 0.000 0.217 120 A C 2.074 179.661 177.584 0.006 0.000 1.175 120 A CA 1.297 53.335 52.037 0.002 0.000 0.627 120 A CB -0.387 18.613 19.000 0.001 0.000 0.815 120 A HN 0.216 nan 8.150 nan 0.000 0.443 121 E N -0.350 119.854 120.200 0.006 0.000 2.106 121 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 121 E C 1.934 178.547 176.600 0.023 0.000 0.984 121 E CA 1.208 57.616 56.400 0.013 0.000 0.806 121 E CB -0.223 29.483 29.700 0.011 0.000 0.750 121 E HN 0.394 nan 8.360 nan 0.000 0.458 122 V N 1.910 121.835 119.914 0.019 0.000 2.358 122 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 122 V C 1.668 177.777 176.094 0.026 0.000 1.047 122 V CA 1.870 64.186 62.300 0.027 0.000 1.035 122 V CB -0.435 31.395 31.823 0.013 0.000 0.658 122 V HN 0.188 nan 8.190 nan 0.000 0.452 123 D N -0.197 120.213 120.400 0.016 0.000 2.104 123 D HA -0.203 4.437 4.640 -0.000 0.000 0.194 123 D C 2.187 178.500 176.300 0.020 0.000 0.994 123 D CA 1.586 55.595 54.000 0.015 0.000 0.830 123 D CB -0.169 40.637 40.800 0.010 0.000 0.959 123 D HN 0.448 nan 8.370 nan 0.000 0.452 124 E N 0.346 120.558 120.200 0.020 0.000 2.058 124 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 124 E C 2.004 178.623 176.600 0.033 0.000 0.997 124 E CA 0.457 56.870 56.400 0.022 0.000 0.801 124 E CB -0.470 29.241 29.700 0.017 0.000 0.746 124 E HN 0.175 nan 8.360 nan 0.000 0.450 125 L N 0.276 121.527 121.223 0.047 0.000 2.043 125 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 125 L C 2.089 179.013 176.870 0.090 0.000 1.075 125 L CA 1.716 56.602 54.840 0.077 0.000 0.752 125 L CB -0.473 41.657 42.059 0.117 0.000 0.891 125 L HN 0.264 nan 8.230 nan 0.000 0.432 126 L N -0.785 120.479 121.223 0.069 0.000 2.353 126 L HA -0.207 4.133 4.340 -0.000 0.000 0.220 126 L C 2.400 179.297 176.870 0.044 0.000 1.133 126 L CA 0.979 55.853 54.840 0.056 0.000 0.798 126 L CB -0.581 41.494 42.059 0.026 0.000 0.922 126 L HN 0.328 nan 8.230 nan 0.000 0.445 127 K N 0.006 120.428 120.400 0.036 0.000 2.280 127 K HA -0.097 4.223 4.320 -0.000 0.000 0.202 127 K C 1.621 178.238 176.600 0.030 0.000 1.047 127 K CA 1.109 57.412 56.287 0.027 0.000 0.942 127 K CB -0.178 32.334 32.500 0.020 0.000 0.739 127 K HN 0.361 nan 8.250 nan 0.000 0.457 128 G N 0.539 109.364 108.800 0.042 0.000 3.502 128 G HA2 0.233 4.193 3.960 -0.000 0.000 0.267 128 G HA3 0.233 4.193 3.960 -0.000 0.000 0.267 128 G C -0.389 174.546 174.900 0.058 0.000 1.090 128 G CA -0.247 44.877 45.100 0.039 0.000 0.795 128 G HN -0.050 nan 8.290 nan 0.000 0.535 129 V N 0.169 120.124 119.914 0.068 0.000 2.656 129 V HA 0.371 4.491 4.120 -0.000 0.000 0.307 129 V C -0.729 175.394 176.094 0.048 0.000 1.051 129 V CA -1.155 61.199 62.300 0.089 0.000 0.893 129 V CB 2.230 34.137 31.823 0.140 0.000 0.999 129 V HN 0.258 nan 8.190 nan 0.000 0.426 130 E N 3.436 123.660 120.200 0.041 0.000 2.180 130 E HA 0.410 4.760 4.350 -0.000 0.000 0.283 130 E C -1.051 175.552 176.600 0.005 0.000 1.061 130 E CA -0.030 56.380 56.400 0.017 0.000 0.861 130 E CB 1.145 30.852 29.700 0.012 0.000 1.056 130 E HN 0.435 nan 8.360 nan 0.000 0.407 131 V N 5.387 125.300 119.914 -0.001 0.000 2.370 131 V HA 0.191 4.311 4.120 -0.000 0.000 0.283 131 V C 0.149 176.238 176.094 -0.009 0.000 1.023 131 V CA -1.001 61.293 62.300 -0.010 0.000 0.857 131 V CB 1.448 33.265 31.823 -0.010 0.000 0.985 131 V HN 0.758 nan 8.190 nan 0.000 0.443 132 D N 2.592 122.985 120.400 -0.012 0.000 2.341 132 D HA -0.016 4.624 4.640 -0.000 0.000 0.235 132 D C 1.468 177.763 176.300 -0.008 0.000 1.265 132 D CA 0.718 54.712 54.000 -0.011 0.000 0.888 132 D CB 0.796 41.589 40.800 -0.012 0.000 1.192 132 D HN 0.699 nan 8.370 nan 0.000 0.462 133 S N 0.115 115.811 115.700 -0.007 0.000 2.489 133 S HA -0.076 4.394 4.470 -0.000 0.000 0.228 133 S C 1.075 175.672 174.600 -0.005 0.000 0.995 133 S CA 0.256 58.453 58.200 -0.005 0.000 0.934 133 S CB -0.007 63.191 63.200 -0.004 0.000 0.771 133 S HN 0.351 nan 8.310 nan 0.000 0.522 134 N N 1.686 120.383 118.700 -0.006 0.000 2.461 134 N HA 0.150 4.889 4.740 -0.000 0.000 0.188 134 N C 1.220 176.727 175.510 -0.005 0.000 1.134 134 N CA 0.800 53.847 53.050 -0.005 0.000 0.878 134 N CB 0.119 38.603 38.487 -0.004 0.000 0.972 134 N HN 0.692 nan 8.380 nan 0.000 0.456 135 G N 0.859 109.654 108.800 -0.007 0.000 2.136 135 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.242 135 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.242 135 G C -0.219 174.674 174.900 -0.011 0.000 0.989 135 G CA -0.113 44.981 45.100 -0.009 0.000 0.682 135 G HN 0.385 nan 8.290 nan 0.000 0.522 136 E N -0.715 119.478 120.200 -0.012 0.000 2.212 136 E HA 0.714 5.064 4.350 -0.000 0.000 0.270 136 E C -0.125 176.459 176.600 -0.026 0.000 0.956 136 E CA -0.790 55.603 56.400 -0.013 0.000 0.825 136 E CB 1.801 31.497 29.700 -0.008 0.000 1.167 136 E HN 0.302 nan 8.360 nan 0.000 0.400 137 I N 1.288 121.836 120.570 -0.036 0.000 2.545 137 I HA 0.112 4.282 4.170 -0.000 0.000 0.292 137 I C -0.389 175.684 176.117 -0.073 0.000 1.040 137 I CA -0.839 60.426 61.300 -0.057 0.000 1.068 137 I CB 1.888 39.821 38.000 -0.112 0.000 1.251 137 I HN 0.382 nan 8.210 nan 0.000 0.424 138 D N 5.450 125.802 120.400 -0.079 0.000 2.338 138 D HA -0.014 4.626 4.640 -0.000 0.000 0.255 138 D C 0.558 176.785 176.300 -0.122 0.000 1.237 138 D CA 0.049 53.958 54.000 -0.151 0.000 0.883 138 D CB 0.775 41.513 40.800 -0.104 0.000 1.087 138 D HN 0.467 nan 8.370 nan 0.000 0.485 139 Y N 3.471 123.685 120.300 -0.143 0.000 2.395 139 Y HA 0.104 4.654 4.550 -0.001 0.000 0.293 139 Y C 1.881 177.719 175.900 -0.103 0.000 1.123 139 Y CA 0.525 58.457 58.100 -0.279 0.000 1.227 139 Y CB -0.335 37.643 38.460 -0.804 0.000 1.012 139 Y HN 0.194 nan 8.280 nan 0.000 0.552 140 K N 0.620 121.017 120.400 -0.005 0.000 2.062 140 K HA -0.108 4.211 4.320 -0.000 0.000 0.205 140 K C 2.185 178.812 176.600 0.045 0.000 1.051 140 K CA 1.014 57.349 56.287 0.079 0.000 0.941 140 K CB -0.099 32.416 32.500 0.025 0.000 0.719 140 K HN 0.068 nan 8.250 nan 0.000 0.440 141 K N 0.783 121.188 120.400 0.009 0.000 2.097 141 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 141 K C 2.019 178.641 176.600 0.037 0.000 1.049 141 K CA 1.185 57.481 56.287 0.015 0.000 0.933 141 K CB -0.223 32.278 32.500 0.002 0.000 0.717 141 K HN 0.087 nan 8.250 nan 0.000 0.442 142 F N 1.591 121.506 119.950 -0.059 0.000 2.102 142 F HA -0.155 4.373 4.527 0.000 0.000 0.298 142 F C 1.987 177.764 175.800 -0.038 0.000 1.105 142 F CA 1.330 59.297 58.000 -0.056 0.000 1.239 142 F CB -0.411 38.532 39.000 -0.096 0.000 0.991 142 F HN -0.088 nan 8.300 nan 0.000 0.474 143 I N 0.604 121.034 120.570 -0.233 0.000 2.179 143 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 143 I C 2.361 178.364 176.117 -0.190 0.000 1.088 143 I CA 1.738 62.874 61.300 -0.272 0.000 1.357 143 I CB -0.682 37.353 38.000 0.058 0.000 1.051 143 I HN 0.225 nan 8.210 nan 0.000 0.409 144 E N 0.802 120.956 120.200 -0.076 0.000 2.070 144 E HA -0.267 4.082 4.350 -0.000 0.000 0.197 144 E C 1.745 178.291 176.600 -0.090 0.000 1.004 144 E CA 1.653 58.025 56.400 -0.048 0.000 0.805 144 E CB -0.178 29.513 29.700 -0.014 0.000 0.744 144 E HN 0.488 nan 8.360 nan 0.000 0.451 145 D N 0.201 120.526 120.400 -0.125 0.000 2.144 145 D HA -0.108 4.532 4.640 -0.000 0.000 0.200 145 D C 2.078 178.276 176.300 -0.170 0.000 0.978 145 D CA 0.650 54.577 54.000 -0.122 0.000 0.833 145 D CB -0.194 40.553 40.800 -0.088 0.000 0.961 145 D HN 0.015 nan 8.370 nan 0.000 0.470 146 V N 1.027 120.764 119.914 -0.295 0.000 2.407 146 V HA -0.182 3.938 4.120 -0.000 0.000 0.248 146 V C 2.479 178.454 176.094 -0.199 0.000 1.055 146 V CA 1.093 63.212 62.300 -0.301 0.000 1.049 146 V CB -0.263 31.264 31.823 -0.493 0.000 0.662 146 V HN 0.219 nan 8.190 nan 0.000 0.455 147 L N -1.122 120.000 121.223 -0.168 0.000 2.270 147 L HA 0.048 4.387 4.340 -0.000 0.000 0.210 147 L C 1.321 178.162 176.870 -0.048 0.000 1.104 147 L CA 0.355 55.141 54.840 -0.090 0.000 0.804 147 L CB -0.310 41.728 42.059 -0.033 0.000 0.937 147 L HN 0.213 nan 8.230 nan 0.000 0.450 148 R N 1.998 122.467 120.500 -0.051 0.000 2.640 148 R HA 0.084 4.424 4.340 -0.000 0.000 0.270 148 R C -0.121 176.163 176.300 -0.028 0.000 1.024 148 R CA 0.486 56.567 56.100 -0.031 0.000 1.085 148 R CB 0.393 30.674 30.300 -0.032 0.000 0.963 148 R HN 0.310 nan 8.270 nan 0.000 0.426 149 Q N 0.000 119.791 119.800 -0.015 0.000 2.315 149 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 149 Q CA 0.000 55.797 55.803 -0.011 0.000 1.022 149 Q CB 0.000 28.729 28.738 -0.016 0.000 1.108 149 Q HN 0.000 nan 8.270 nan 0.000 0.481