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 3a59_1_B DATA FIRST_RESID 1 DATA SEQUENCE VQWSAEEKQL ISGLWGKVNV ADCGAEALAR LLIVYPWTQR FFASFGNLSS DATA SEQUENCE PTAILGNPMV RAHGKKVLTS FGDAVKNLDN IKNTFAQLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGDIL IIVLAAHFTK EFTPECQAAW QKLVRVVAHA LARKYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.871 176.094 -0.372 0.000 1.182 1 V CA 0.000 62.075 62.300 -0.374 0.000 1.235 1 V CB 0.000 31.509 31.823 -0.523 0.000 1.184 2 Q N 4.507 124.116 119.800 -0.319 0.000 2.406 2 Q HA 0.288 4.623 4.340 -0.009 0.000 0.242 2 Q C -0.990 174.895 176.000 -0.191 0.000 1.036 2 Q CA -0.481 55.208 55.803 -0.190 0.000 0.904 2 Q CB 0.620 29.290 28.738 -0.113 0.000 1.244 2 Q HN 0.698 nan 8.270 nan 0.000 0.478 3 W N 2.704 123.972 121.300 -0.053 0.000 2.253 3 W HA 0.117 4.773 4.660 -0.007 0.000 0.322 3 W C 0.969 177.460 176.519 -0.048 0.000 1.342 3 W CA -0.445 56.865 57.345 -0.059 0.000 1.218 3 W CB 0.926 30.346 29.460 -0.067 0.000 1.205 3 W HN 0.567 nan 8.180 nan 0.000 0.551 4 S N 2.064 117.905 115.700 0.235 0.000 2.669 4 S HA 0.616 5.080 4.470 -0.009 0.000 0.270 4 S C 0.940 175.603 174.600 0.104 0.000 1.225 4 S CA -0.231 58.043 58.200 0.123 0.000 0.991 4 S CB 1.592 64.840 63.200 0.079 0.000 0.987 4 S HN 0.615 nan 8.310 nan 0.000 0.552 5 A N 1.142 123.995 122.820 0.056 0.000 1.872 5 A HA -0.031 4.283 4.320 -0.009 0.000 0.214 5 A C 2.148 179.742 177.584 0.018 0.000 1.187 5 A CA 1.290 53.345 52.037 0.030 0.000 0.614 5 A CB -0.922 18.091 19.000 0.021 0.000 0.826 5 A HN 0.959 nan 8.150 nan 0.000 0.442 6 E N 0.688 120.902 120.200 0.024 0.000 2.482 6 E HA -0.120 4.225 4.350 -0.009 0.000 0.196 6 E C 1.157 177.768 176.600 0.019 0.000 1.047 6 E CA 1.025 57.436 56.400 0.017 0.000 0.869 6 E CB -0.447 29.264 29.700 0.017 0.000 0.836 6 E HN 0.754 nan 8.360 nan 0.000 0.520 7 E N 0.854 121.078 120.200 0.040 0.000 2.230 7 E HA -0.012 4.332 4.350 -0.009 0.000 0.192 7 E C 1.744 178.308 176.600 -0.060 0.000 0.987 7 E CA 0.501 56.936 56.400 0.059 0.000 0.841 7 E CB 0.224 30.048 29.700 0.206 0.000 0.783 7 E HN 0.284 nan 8.360 nan 0.000 0.481 8 K N 0.870 121.210 120.400 -0.101 0.000 2.017 8 K HA -0.084 4.231 4.320 -0.009 0.000 0.207 8 K C 2.214 178.738 176.600 -0.126 0.000 1.035 8 K CA 0.499 56.649 56.287 -0.229 0.000 0.947 8 K CB -0.284 32.087 32.500 -0.215 0.000 0.749 8 K HN -0.015 nan 8.250 nan 0.000 0.443 9 Q N 1.376 121.140 119.800 -0.060 0.000 2.294 9 Q HA -0.243 4.091 4.340 -0.009 0.000 0.215 9 Q C 1.878 177.888 176.000 0.016 0.000 1.000 9 Q CA 1.491 57.286 55.803 -0.014 0.000 0.916 9 Q CB -0.112 28.625 28.738 -0.001 0.000 0.932 9 Q HN 0.332 nan 8.270 nan 0.000 0.420 10 L N -0.311 120.921 121.223 0.014 0.000 2.062 10 L HA -0.114 4.220 4.340 -0.009 0.000 0.202 10 L C 2.488 179.464 176.870 0.175 0.000 1.079 10 L CA 0.667 55.550 54.840 0.071 0.000 0.755 10 L CB -0.344 41.748 42.059 0.054 0.000 0.913 10 L HN 0.249 nan 8.230 nan 0.000 0.445 11 I N 0.084 120.695 120.570 0.068 0.000 2.103 11 I HA -0.447 3.718 4.170 -0.009 0.000 0.241 11 I C 2.635 178.953 176.117 0.334 0.000 1.036 11 I CA 2.214 63.545 61.300 0.051 0.000 1.300 11 I CB -0.581 37.101 38.000 -0.530 0.000 1.010 11 I HN 0.410 nan 8.210 nan 0.000 0.406 12 S N 0.461 116.235 115.700 0.123 0.000 2.461 12 S HA -0.004 4.460 4.470 -0.009 0.000 0.228 12 S C 2.011 176.743 174.600 0.221 0.000 1.005 12 S CA 0.639 58.965 58.200 0.209 0.000 0.942 12 S CB -0.670 62.575 63.200 0.076 0.000 0.776 12 S HN 0.533 nan 8.310 nan 0.000 0.514 13 G N 1.055 109.952 108.800 0.162 0.000 2.471 13 G HA2 0.036 3.990 3.960 -0.009 0.000 0.219 13 G HA3 0.036 3.990 3.960 -0.009 0.000 0.219 13 G C 1.249 176.226 174.900 0.128 0.000 1.125 13 G CA 0.751 45.924 45.100 0.123 0.000 0.775 13 G HN 0.464 nan 8.290 nan 0.000 0.548 14 L N -1.259 120.068 121.223 0.172 0.000 2.349 14 L HA 0.356 4.690 4.340 -0.009 0.000 0.200 14 L C 2.283 179.197 176.870 0.073 0.000 1.064 14 L CA 0.393 55.238 54.840 0.008 0.000 0.821 14 L CB -0.572 41.401 42.059 -0.143 0.000 1.027 14 L HN 0.399 nan 8.230 nan 0.000 0.476 15 W N 0.913 122.275 121.300 0.105 0.000 2.301 15 W HA -0.294 4.361 4.660 -0.008 0.000 0.325 15 W C 1.930 178.503 176.519 0.089 0.000 1.250 15 W CA 2.002 59.426 57.345 0.132 0.000 1.261 15 W CB -0.677 28.922 29.460 0.232 0.000 1.157 15 W HN 0.344 nan 8.180 nan 0.000 0.473 16 G N 0.863 109.726 108.800 0.105 0.000 2.596 16 G HA2 -0.363 3.592 3.960 -0.009 0.000 0.223 16 G HA3 -0.363 3.592 3.960 -0.009 0.000 0.223 16 G C 1.318 176.162 174.900 -0.094 0.000 1.120 16 G CA 1.609 46.691 45.100 -0.030 0.000 0.752 16 G HN 0.261 nan 8.290 nan 0.000 0.596 17 K N -0.444 119.963 120.400 0.010 0.000 2.404 17 K HA 0.305 4.619 4.320 -0.009 0.000 0.194 17 K C 0.526 177.190 176.600 0.107 0.000 1.023 17 K CA -0.304 56.044 56.287 0.103 0.000 1.094 17 K CB 0.638 33.339 32.500 0.335 0.000 0.841 17 K HN 0.190 nan 8.250 nan 0.000 0.523 18 V N 1.813 121.661 119.914 -0.110 0.000 2.715 18 V HA -0.021 4.093 4.120 -0.009 0.000 0.299 18 V C 0.249 176.179 176.094 -0.274 0.000 1.054 18 V CA -0.396 61.786 62.300 -0.197 0.000 1.077 18 V CB 0.936 32.427 31.823 -0.552 0.000 0.972 18 V HN 0.277 nan 8.190 nan 0.000 0.484 19 N N 3.161 121.727 118.700 -0.225 0.000 2.645 19 N HA 0.234 4.969 4.740 -0.009 0.000 0.233 19 N C 0.798 176.196 175.510 -0.187 0.000 1.058 19 N CA -0.427 52.499 53.050 -0.207 0.000 0.942 19 N CB 1.125 39.499 38.487 -0.188 0.000 1.210 19 N HN 0.473 nan 8.380 nan 0.000 0.512 20 V N 2.986 122.791 119.914 -0.181 0.000 2.332 20 V HA -0.273 3.841 4.120 -0.009 0.000 0.248 20 V C 2.187 178.260 176.094 -0.035 0.000 1.055 20 V CA 2.346 64.592 62.300 -0.090 0.000 1.038 20 V CB -0.780 31.012 31.823 -0.051 0.000 0.651 20 V HN 0.790 nan 8.190 nan 0.000 0.450 21 A N -0.337 122.454 122.820 -0.049 0.000 1.855 21 A HA -0.158 4.157 4.320 -0.009 0.000 0.213 21 A C 2.043 179.611 177.584 -0.027 0.000 1.195 21 A CA 1.598 53.617 52.037 -0.030 0.000 0.610 21 A CB -0.540 18.440 19.000 -0.033 0.000 0.837 21 A HN 0.530 nan 8.150 nan 0.000 0.444 22 D N 0.018 120.391 120.400 -0.045 0.000 2.077 22 D HA -0.146 4.489 4.640 -0.009 0.000 0.193 22 D C 2.140 178.429 176.300 -0.019 0.000 0.989 22 D CA 1.760 55.746 54.000 -0.023 0.000 0.831 22 D CB -0.820 39.966 40.800 -0.024 0.000 0.979 22 D HN 0.403 nan 8.370 nan 0.000 0.449 23 C N 1.237 120.464 119.300 -0.122 0.000 2.396 23 C HA -0.112 4.342 4.460 -0.009 0.000 0.277 23 C C 2.789 177.773 174.990 -0.010 0.000 1.231 23 C CA 1.017 59.958 59.018 -0.129 0.000 1.775 23 C CB -1.403 26.192 27.740 -0.241 0.000 2.036 23 C HN 0.491 nan 8.230 nan 0.000 0.484 24 G N 0.037 108.837 108.800 0.001 0.000 2.418 24 G HA2 -0.014 3.941 3.960 -0.009 0.000 0.217 24 G HA3 -0.014 3.941 3.960 -0.009 0.000 0.217 24 G C 1.804 176.733 174.900 0.048 0.000 1.158 24 G CA 0.943 46.069 45.100 0.044 0.000 0.771 24 G HN 0.639 nan 8.290 nan 0.000 0.545 25 A N -0.005 122.833 122.820 0.029 0.000 2.119 25 A HA 0.212 4.526 4.320 -0.009 0.000 0.216 25 A C 2.051 179.661 177.584 0.044 0.000 1.152 25 A CA 1.532 53.586 52.037 0.028 0.000 0.708 25 A CB -0.122 18.884 19.000 0.010 0.000 0.805 25 A HN 0.447 nan 8.150 nan 0.000 0.460 26 E N -0.204 120.030 120.200 0.056 0.000 2.014 26 E HA 0.036 4.380 4.350 -0.009 0.000 0.190 26 E C 2.423 179.068 176.600 0.075 0.000 0.980 26 E CA 0.658 57.098 56.400 0.066 0.000 0.807 26 E CB -0.244 29.510 29.700 0.091 0.000 0.770 26 E HN 0.498 nan 8.360 nan 0.000 0.451 27 A N 1.332 124.203 122.820 0.084 0.000 1.915 27 A HA -0.263 4.051 4.320 -0.009 0.000 0.220 27 A C 2.187 179.845 177.584 0.124 0.000 1.198 27 A CA 1.738 53.834 52.037 0.099 0.000 0.647 27 A CB -0.891 18.170 19.000 0.101 0.000 0.825 27 A HN 0.287 nan 8.150 nan 0.000 0.456 28 L N -0.925 120.375 121.223 0.128 0.000 2.093 28 L HA -0.029 4.305 4.340 -0.009 0.000 0.208 28 L C 2.769 179.710 176.870 0.120 0.000 1.085 28 L CA 1.930 56.856 54.840 0.144 0.000 0.755 28 L CB -0.440 41.694 42.059 0.125 0.000 0.904 28 L HN 0.373 nan 8.230 nan 0.000 0.435 29 A N -0.679 122.192 122.820 0.086 0.000 1.929 29 A HA -0.153 4.161 4.320 -0.009 0.000 0.216 29 A C 2.365 179.987 177.584 0.063 0.000 1.176 29 A CA 1.386 53.464 52.037 0.068 0.000 0.628 29 A CB -0.433 18.595 19.000 0.047 0.000 0.816 29 A HN 0.448 nan 8.150 nan 0.000 0.444 30 R N -1.285 119.255 120.500 0.067 0.000 2.115 30 R HA 0.037 4.372 4.340 -0.009 0.000 0.226 30 R C 1.971 178.312 176.300 0.068 0.000 1.100 30 R CA 0.951 57.082 56.100 0.052 0.000 0.980 30 R CB -0.365 29.967 30.300 0.054 0.000 0.875 30 R HN 0.452 nan 8.270 nan 0.000 0.445 31 L N 0.976 122.268 121.223 0.115 0.000 2.005 31 L HA -0.110 4.224 4.340 -0.009 0.000 0.207 31 L C 1.994 178.922 176.870 0.098 0.000 1.072 31 L CA 1.614 56.547 54.840 0.154 0.000 0.744 31 L CB -0.381 41.797 42.059 0.199 0.000 0.895 31 L HN 0.127 nan 8.230 nan 0.000 0.433 32 L N -0.974 120.320 121.223 0.118 0.000 2.129 32 L HA -0.268 4.066 4.340 -0.009 0.000 0.212 32 L C 2.382 179.258 176.870 0.010 0.000 1.087 32 L CA 1.581 56.478 54.840 0.094 0.000 0.757 32 L CB -0.451 41.699 42.059 0.152 0.000 0.896 32 L HN 0.354 nan 8.230 nan 0.000 0.434 33 I N -1.750 118.821 120.570 0.002 0.000 2.429 33 I HA -0.157 4.007 4.170 -0.009 0.000 0.247 33 I C 2.369 178.421 176.117 -0.107 0.000 1.099 33 I CA 0.411 61.690 61.300 -0.036 0.000 1.422 33 I CB -0.206 37.782 38.000 -0.020 0.000 1.112 33 I HN -0.093 nan 8.210 nan 0.000 0.430 34 V N -0.055 119.783 119.914 -0.127 0.000 2.255 34 V HA -0.241 3.873 4.120 -0.009 0.000 0.247 34 V C 0.300 176.034 176.094 -0.600 0.000 1.051 34 V CA 1.622 63.738 62.300 -0.306 0.000 1.018 34 V CB -0.716 30.978 31.823 -0.214 0.000 0.641 34 V HN 0.289 nan 8.190 nan 0.000 0.445 35 Y N -0.551 119.540 120.300 -0.349 0.000 2.388 35 Y HA 0.389 4.943 4.550 0.007 0.000 0.328 35 Y C -1.822 173.544 175.900 -0.890 0.000 0.963 35 Y CA -2.359 55.225 58.100 -0.859 0.000 1.240 35 Y CB 1.116 38.796 38.460 -1.300 0.000 1.118 35 Y HN 0.100 nan 8.280 nan 0.000 0.484 36 P HA -0.172 nan 4.420 nan 0.000 0.216 36 P C 1.309 178.539 177.300 -0.118 0.000 1.153 36 P CA 1.626 64.631 63.100 -0.159 0.000 0.848 36 P CB -0.013 31.693 31.700 0.010 0.000 0.787 37 W N 0.582 121.927 121.300 0.076 0.000 2.350 37 W HA -0.179 4.470 4.660 -0.019 0.000 0.289 37 W C 1.622 178.124 176.519 -0.027 0.000 1.215 37 W CA 1.853 59.204 57.345 0.009 0.000 1.236 37 W CB -2.772 26.696 29.460 0.015 0.000 1.130 37 W HN -0.034 nan 8.180 nan 0.000 0.541 38 T N -1.399 112.990 114.554 -0.275 0.000 3.077 38 T HA -0.177 4.167 4.350 -0.009 0.000 0.269 38 T C 1.497 176.193 174.700 -0.007 0.000 1.146 38 T CA 1.522 63.622 62.100 0.000 0.000 1.091 38 T CB -0.551 68.297 68.868 -0.033 0.000 0.892 38 T HN 0.517 nan 8.240 nan 0.000 0.533 39 Q N 0.150 119.928 119.800 -0.037 0.000 2.488 39 Q HA 0.097 4.431 4.340 -0.009 0.000 0.211 39 Q C 2.377 178.295 176.000 -0.137 0.000 0.967 39 Q CA 0.325 56.132 55.803 0.007 0.000 0.926 39 Q CB -0.158 28.600 28.738 0.034 0.000 0.992 39 Q HN 0.584 nan 8.270 nan 0.000 0.506 40 R N -0.015 120.303 120.500 -0.302 0.000 2.096 40 R HA -0.144 4.191 4.340 -0.009 0.000 0.235 40 R C 1.030 176.984 176.300 -0.576 0.000 1.127 40 R CA 1.319 57.134 56.100 -0.475 0.000 0.968 40 R CB 0.032 29.931 30.300 -0.669 0.000 0.861 40 R HN 0.203 nan 8.270 nan 0.000 0.440 41 F N -1.272 118.413 119.950 -0.442 0.000 2.710 41 F HA 0.093 4.613 4.527 -0.011 0.000 0.298 41 F C 0.693 176.050 175.800 -0.739 0.000 1.137 41 F CA 0.281 57.901 58.000 -0.633 0.000 1.444 41 F CB 0.304 38.791 39.000 -0.854 0.000 1.111 41 F HN -0.049 nan 8.300 nan 0.000 0.580 42 F N -0.894 118.925 119.950 -0.218 0.000 2.698 42 F HA 0.478 4.999 4.527 -0.011 0.000 0.304 42 F C 1.804 177.355 175.800 -0.415 0.000 1.108 42 F CA -0.782 56.823 58.000 -0.658 0.000 1.263 42 F CB -1.142 37.485 39.000 -0.621 0.000 1.013 42 F HN -0.069 nan 8.300 nan 0.000 0.532 43 A N 0.373 123.135 122.820 -0.096 0.000 1.986 43 A HA -0.246 4.068 4.320 -0.009 0.000 0.220 43 A C 2.410 180.017 177.584 0.039 0.000 1.171 43 A CA 2.252 54.281 52.037 -0.013 0.000 0.640 43 A CB -0.991 17.986 19.000 -0.037 0.000 0.811 43 A HN 0.395 nan 8.150 nan 0.000 0.451 44 S N -1.257 114.446 115.700 0.005 0.000 2.500 44 S HA -0.073 4.391 4.470 -0.009 0.000 0.239 44 S C 1.287 176.072 174.600 0.310 0.000 0.989 44 S CA 0.939 59.206 58.200 0.112 0.000 0.951 44 S CB -0.622 62.636 63.200 0.097 0.000 0.759 44 S HN 0.354 nan 8.310 nan 0.000 0.523 45 F N 2.705 122.712 119.950 0.095 0.000 2.802 45 F HA 0.351 4.872 4.527 -0.010 0.000 0.300 45 F C 2.063 177.894 175.800 0.052 0.000 1.168 45 F CA -0.499 57.541 58.000 0.067 0.000 1.433 45 F CB -1.121 37.922 39.000 0.070 0.000 1.115 45 F HN 0.484 nan 8.300 nan 0.000 0.582 46 G N 0.574 109.513 108.800 0.232 0.000 2.509 46 G HA2 -0.316 3.638 3.960 -0.009 0.000 0.256 46 G HA3 -0.316 3.638 3.960 -0.009 0.000 0.256 46 G C 0.069 175.041 174.900 0.120 0.000 1.152 46 G CA -0.190 44.993 45.100 0.138 0.000 0.951 46 G HN 0.259 nan 8.290 nan 0.000 0.559 47 N N 1.680 120.434 118.700 0.091 0.000 2.429 47 N HA 0.336 5.071 4.740 -0.009 0.000 0.271 47 N C 0.557 176.118 175.510 0.085 0.000 1.272 47 N CA 0.337 53.430 53.050 0.072 0.000 0.921 47 N CB -0.213 38.304 38.487 0.051 0.000 1.128 47 N HN 0.515 nan 8.380 nan 0.000 0.481 48 L N 2.393 123.666 121.223 0.083 0.000 3.193 48 L HA 0.127 4.461 4.340 -0.009 0.000 0.305 48 L C 1.171 178.075 176.870 0.057 0.000 1.299 48 L CA -0.098 54.792 54.840 0.084 0.000 0.904 48 L CB 0.199 42.328 42.059 0.117 0.000 1.331 48 L HN 0.476 nan 8.230 nan 0.000 0.588 49 S N -1.865 113.861 115.700 0.044 0.000 2.524 49 S HA 0.138 4.602 4.470 -0.009 0.000 0.216 49 S C 0.661 175.276 174.600 0.025 0.000 0.987 49 S CA 0.069 58.288 58.200 0.032 0.000 0.909 49 S CB 0.225 63.441 63.200 0.028 0.000 0.781 49 S HN 0.393 nan 8.310 nan 0.000 0.521 50 S N -0.525 115.190 115.700 0.024 0.000 2.537 50 S HA 0.584 5.049 4.470 -0.009 0.000 0.270 50 S C -2.824 171.786 174.600 0.016 0.000 1.142 50 S CA -1.196 57.014 58.200 0.017 0.000 0.870 50 S CB 1.433 64.641 63.200 0.013 0.000 1.112 50 S HN -0.109 nan 8.310 nan 0.000 0.466 51 P HA -0.210 nan 4.420 nan 0.000 0.218 51 P C 1.539 178.845 177.300 0.010 0.000 1.165 51 P CA 2.411 65.515 63.100 0.006 0.000 0.922 51 P CB -0.471 31.229 31.700 -0.001 0.000 0.794 52 T N -0.222 114.337 114.554 0.008 0.000 2.580 52 T HA -0.257 4.088 4.350 -0.009 0.000 0.265 52 T C 1.886 176.594 174.700 0.013 0.000 1.063 52 T CA 2.252 64.357 62.100 0.007 0.000 1.170 52 T CB -1.320 67.552 68.868 0.005 0.000 0.863 52 T HN 0.127 nan 8.240 nan 0.000 0.418 53 A N 0.839 123.669 122.820 0.016 0.000 1.985 53 A HA -0.188 4.127 4.320 -0.009 0.000 0.223 53 A C 2.313 179.914 177.584 0.028 0.000 1.189 53 A CA 1.887 53.937 52.037 0.022 0.000 0.658 53 A CB -0.974 18.042 19.000 0.027 0.000 0.820 53 A HN 0.605 nan 8.150 nan 0.000 0.464 54 I N -1.104 119.485 120.570 0.031 0.000 2.277 54 I HA -0.123 4.041 4.170 -0.009 0.000 0.243 54 I C 1.875 178.010 176.117 0.029 0.000 1.094 54 I CA 0.456 61.781 61.300 0.041 0.000 1.393 54 I CB -0.247 37.783 38.000 0.049 0.000 1.078 54 I HN 0.180 nan 8.210 nan 0.000 0.417 55 L N 0.931 122.166 121.223 0.020 0.000 2.549 55 L HA -0.090 4.244 4.340 -0.009 0.000 0.230 55 L C 2.101 178.975 176.870 0.007 0.000 1.162 55 L CA 1.553 56.401 54.840 0.013 0.000 0.834 55 L CB -1.654 40.410 42.059 0.008 0.000 0.947 55 L HN 0.289 nan 8.230 nan 0.000 0.452 56 G N -1.397 107.407 108.800 0.007 0.000 2.743 56 G HA2 -0.100 3.855 3.960 -0.009 0.000 0.206 56 G HA3 -0.100 3.855 3.960 -0.009 0.000 0.206 56 G C 0.762 175.660 174.900 -0.003 0.000 1.115 56 G CA -0.330 44.771 45.100 0.002 0.000 0.782 56 G HN 0.397 nan 8.290 nan 0.000 0.524 57 N N 1.668 120.369 118.700 0.002 0.000 2.440 57 N HA 0.124 4.858 4.740 -0.009 0.000 0.265 57 N C -1.059 174.425 175.510 -0.043 0.000 1.239 57 N CA -0.933 52.112 53.050 -0.009 0.000 0.909 57 N CB 1.718 40.214 38.487 0.015 0.000 1.066 57 N HN -0.026 nan 8.380 nan 0.000 0.474 58 P HA -0.092 nan 4.420 nan 0.000 0.231 58 P C 0.938 178.158 177.300 -0.134 0.000 1.168 58 P CA 0.909 63.965 63.100 -0.073 0.000 0.779 58 P CB 0.323 31.992 31.700 -0.053 0.000 0.844 59 M N -0.368 119.111 119.600 -0.201 0.000 2.085 59 M HA -0.089 4.385 4.480 -0.009 0.000 0.258 59 M C 2.240 178.222 176.300 -0.530 0.000 1.089 59 M CA 1.495 56.539 55.300 -0.426 0.000 1.123 59 M CB -1.325 30.930 32.600 -0.575 0.000 1.284 59 M HN -0.231 nan 8.290 nan 0.000 0.421 60 V N 1.079 120.711 119.914 -0.469 0.000 2.252 60 V HA -0.372 3.742 4.120 -0.009 0.000 0.255 60 V C 2.508 178.521 176.094 -0.134 0.000 1.071 60 V CA 2.677 64.828 62.300 -0.249 0.000 1.050 60 V CB -1.257 30.545 31.823 -0.035 0.000 0.654 60 V HN 0.537 nan 8.190 nan 0.000 0.448 61 R N 0.714 121.153 120.500 -0.102 0.000 2.083 61 R HA -0.196 4.138 4.340 -0.009 0.000 0.237 61 R C 2.273 178.536 176.300 -0.062 0.000 1.137 61 R CA 2.061 58.127 56.100 -0.057 0.000 0.951 61 R CB -0.617 29.655 30.300 -0.048 0.000 0.851 61 R HN 0.452 nan 8.270 nan 0.000 0.434 62 A N 0.484 123.245 122.820 -0.099 0.000 1.851 62 A HA -0.260 4.055 4.320 -0.009 0.000 0.216 62 A C 2.129 179.676 177.584 -0.062 0.000 1.195 62 A CA 1.909 53.896 52.037 -0.083 0.000 0.622 62 A CB -1.168 17.768 19.000 -0.107 0.000 0.831 62 A HN 0.727 nan 8.150 nan 0.000 0.444 63 H N -0.541 118.415 119.070 -0.190 0.000 2.352 63 H HA -0.038 4.511 4.556 -0.011 0.000 0.299 63 H C 2.145 177.450 175.328 -0.039 0.000 1.097 63 H CA 1.908 57.887 56.048 -0.116 0.000 1.311 63 H CB -0.551 29.108 29.762 -0.171 0.000 1.377 63 H HN 0.390 nan 8.280 nan 0.000 0.504 64 G N 0.616 109.439 108.800 0.037 0.000 2.550 64 G HA2 -0.404 3.550 3.960 -0.009 0.000 0.222 64 G HA3 -0.404 3.550 3.960 -0.009 0.000 0.222 64 G C 1.673 176.577 174.900 0.007 0.000 1.113 64 G CA 1.113 46.239 45.100 0.043 0.000 0.748 64 G HN 0.468 nan 8.290 nan 0.000 0.585 65 K N 1.163 121.545 120.400 -0.030 0.000 2.062 65 K HA -0.074 4.240 4.320 -0.009 0.000 0.205 65 K C 2.497 179.090 176.600 -0.013 0.000 1.051 65 K CA 1.472 57.751 56.287 -0.014 0.000 0.941 65 K CB -0.171 32.316 32.500 -0.023 0.000 0.719 65 K HN 0.474 nan 8.250 nan 0.000 0.440 66 K N 0.008 120.349 120.400 -0.099 0.000 2.418 66 K HA 0.020 4.335 4.320 -0.009 0.000 0.195 66 K C 1.681 178.242 176.600 -0.065 0.000 1.035 66 K CA 0.450 56.683 56.287 -0.089 0.000 1.003 66 K CB 0.234 32.652 32.500 -0.136 0.000 0.793 66 K HN -0.092 nan 8.250 nan 0.000 0.494 67 V N 1.930 121.798 119.914 -0.078 0.000 2.221 67 V HA -0.223 3.891 4.120 -0.009 0.000 0.242 67 V C 2.060 178.303 176.094 0.248 0.000 1.041 67 V CA 1.532 63.880 62.300 0.081 0.000 0.995 67 V CB -0.393 31.522 31.823 0.153 0.000 0.635 67 V HN 0.343 nan 8.190 nan 0.000 0.448 68 L N -0.277 121.128 121.223 0.303 0.000 2.610 68 L HA 0.006 4.340 4.340 -0.009 0.000 0.232 68 L C 2.041 179.198 176.870 0.478 0.000 1.149 68 L CA 1.697 56.813 54.840 0.460 0.000 0.872 68 L CB -0.902 41.362 42.059 0.342 0.000 0.992 68 L HN 0.330 nan 8.230 nan 0.000 0.447 69 T N -1.830 112.909 114.554 0.309 0.000 2.896 69 T HA -0.114 4.230 4.350 -0.009 0.000 0.263 69 T C 1.988 176.823 174.700 0.226 0.000 1.050 69 T CA 1.387 63.663 62.100 0.293 0.000 1.140 69 T CB -0.014 68.943 68.868 0.149 0.000 0.877 69 T HN 0.453 nan 8.240 nan 0.000 0.457 70 S N 0.317 116.111 115.700 0.156 0.000 2.402 70 S HA -0.031 4.434 4.470 -0.009 0.000 0.229 70 S C 1.664 176.312 174.600 0.080 0.000 1.021 70 S CA 0.692 58.927 58.200 0.059 0.000 0.974 70 S CB -0.522 62.719 63.200 0.068 0.000 0.800 70 S HN 0.397 nan 8.310 nan 0.000 0.484 71 F N 2.025 122.062 119.950 0.144 0.000 2.269 71 F HA 0.116 4.633 4.527 -0.018 0.000 0.301 71 F C 2.457 178.079 175.800 -0.295 0.000 1.082 71 F CA 0.873 58.903 58.000 0.050 0.000 1.360 71 F CB -0.911 38.154 39.000 0.108 0.000 1.041 71 F HN 0.343 nan 8.300 nan 0.000 0.512 72 G N -0.394 108.273 108.800 -0.221 0.000 2.418 72 G HA2 -0.234 3.721 3.960 -0.009 0.000 0.217 72 G HA3 -0.234 3.721 3.960 -0.009 0.000 0.217 72 G C 1.399 176.082 174.900 -0.362 0.000 1.158 72 G CA 1.056 45.724 45.100 -0.719 0.000 0.771 72 G HN 0.243 nan 8.290 nan 0.000 0.545 73 D N 1.116 121.420 120.400 -0.159 0.000 2.263 73 D HA -0.043 4.591 4.640 -0.009 0.000 0.208 73 D C 2.686 178.862 176.300 -0.206 0.000 0.971 73 D CA 1.026 54.917 54.000 -0.182 0.000 0.867 73 D CB -0.185 40.473 40.800 -0.236 0.000 0.929 73 D HN 0.359 nan 8.370 nan 0.000 0.492 74 A N 0.686 123.417 122.820 -0.149 0.000 1.897 74 A HA -0.085 4.229 4.320 -0.009 0.000 0.215 74 A C 2.531 179.997 177.584 -0.197 0.000 1.181 74 A CA 0.762 52.775 52.037 -0.039 0.000 0.620 74 A CB -0.687 18.408 19.000 0.159 0.000 0.821 74 A HN 0.130 nan 8.150 nan 0.000 0.443 75 V N 0.207 119.896 119.914 -0.375 0.000 2.307 75 V HA -0.247 3.867 4.120 -0.009 0.000 0.245 75 V C 2.421 178.298 176.094 -0.363 0.000 1.045 75 V CA 2.404 64.409 62.300 -0.492 0.000 1.024 75 V CB -0.548 30.823 31.823 -0.754 0.000 0.651 75 V HN 0.570 nan 8.190 nan 0.000 0.449 76 K N -0.107 120.120 120.400 -0.288 0.000 2.280 76 K HA -0.101 4.213 4.320 -0.009 0.000 0.202 76 K C 0.770 177.283 176.600 -0.144 0.000 1.047 76 K CA 0.987 57.175 56.287 -0.164 0.000 0.942 76 K CB -0.044 32.402 32.500 -0.090 0.000 0.739 76 K HN 0.266 nan 8.250 nan 0.000 0.457 77 N N 0.672 119.278 118.700 -0.156 0.000 2.765 77 N HA 0.140 4.874 4.740 -0.009 0.000 0.277 77 N C -0.098 175.342 175.510 -0.115 0.000 1.750 77 N CA -0.076 52.903 53.050 -0.119 0.000 0.827 77 N CB 0.406 38.843 38.487 -0.084 0.000 1.200 77 N HN -0.017 nan 8.380 nan 0.000 0.494 78 L N -0.397 120.696 121.223 -0.216 0.000 2.740 78 L HA -0.055 4.280 4.340 -0.009 0.000 0.242 78 L C 0.649 177.568 176.870 0.082 0.000 1.175 78 L CA 0.788 55.458 54.840 -0.283 0.000 0.859 78 L CB 0.110 41.612 42.059 -0.928 0.000 0.992 78 L HN 0.244 nan 8.230 nan 0.000 0.454 79 D N -1.290 119.153 120.400 0.072 0.000 2.454 79 D HA -0.005 4.629 4.640 -0.009 0.000 0.219 79 D C 0.707 177.066 176.300 0.099 0.000 1.081 79 D CA 0.400 54.487 54.000 0.145 0.000 0.867 79 D CB 0.379 41.229 40.800 0.083 0.000 1.054 79 D HN 0.123 nan 8.370 nan 0.000 0.500 80 N N 0.877 119.611 118.700 0.058 0.000 2.610 80 N HA 0.214 4.949 4.740 -0.009 0.000 0.309 80 N C 1.030 176.568 175.510 0.048 0.000 1.536 80 N CA -0.012 53.061 53.050 0.038 0.000 0.954 80 N CB 0.067 38.556 38.487 0.003 0.000 1.310 80 N HN -0.027 nan 8.380 nan 0.000 0.502 81 I N 0.073 120.706 120.570 0.105 0.000 2.202 81 I HA -0.226 3.938 4.170 -0.009 0.000 0.242 81 I C 2.292 178.521 176.117 0.187 0.000 1.091 81 I CA 0.897 62.303 61.300 0.175 0.000 1.368 81 I CB -0.117 38.015 38.000 0.220 0.000 1.058 81 I HN 0.413 nan 8.210 nan 0.000 0.410 82 K N 1.014 121.493 120.400 0.131 0.000 2.360 82 K HA -0.199 4.115 4.320 -0.009 0.000 0.201 82 K C 1.484 178.143 176.600 0.097 0.000 1.046 82 K CA 1.461 57.822 56.287 0.122 0.000 0.940 82 K CB -0.060 32.496 32.500 0.093 0.000 0.748 82 K HN 0.337 nan 8.250 nan 0.000 0.465 83 N N 0.304 119.043 118.700 0.064 0.000 2.413 83 N HA -0.025 4.709 4.740 -0.009 0.000 0.193 83 N C 1.321 176.818 175.510 -0.020 0.000 1.043 83 N CA 1.550 54.613 53.050 0.022 0.000 0.910 83 N CB -0.487 38.001 38.487 0.002 0.000 1.111 83 N HN 0.106 nan 8.380 nan 0.000 0.452 84 T N 0.500 115.005 114.554 -0.082 0.000 2.969 84 T HA -0.085 4.260 4.350 -0.009 0.000 0.271 84 T C 0.584 175.048 174.700 -0.394 0.000 1.127 84 T CA 0.967 62.919 62.100 -0.246 0.000 1.102 84 T CB -0.212 68.452 68.868 -0.341 0.000 0.855 84 T HN 0.130 nan 8.240 nan 0.000 0.536 85 F N -0.461 119.453 119.950 -0.061 0.000 2.724 85 F HA 0.573 5.101 4.527 0.003 0.000 0.310 85 F C 1.667 177.431 175.800 -0.060 0.000 1.107 85 F CA -1.143 56.807 58.000 -0.084 0.000 1.218 85 F CB -0.193 38.734 39.000 -0.122 0.000 1.042 85 F HN 0.054 nan 8.300 nan 0.000 0.540 86 A N -0.187 122.689 122.820 0.094 0.000 1.854 86 A HA -0.190 4.125 4.320 -0.009 0.000 0.214 86 A C 2.143 179.755 177.584 0.046 0.000 1.192 86 A CA 1.734 53.808 52.037 0.062 0.000 0.611 86 A CB -0.534 18.487 19.000 0.034 0.000 0.832 86 A HN 0.326 nan 8.150 nan 0.000 0.442 87 Q N -0.013 119.802 119.800 0.026 0.000 2.061 87 Q HA -0.097 4.238 4.340 -0.009 0.000 0.204 87 Q C 1.701 177.732 176.000 0.051 0.000 0.984 87 Q CA 1.963 57.778 55.803 0.020 0.000 0.846 87 Q CB -0.525 28.211 28.738 -0.003 0.000 0.902 87 Q HN 0.587 nan 8.270 nan 0.000 0.421 88 L N -0.073 121.206 121.223 0.093 0.000 2.478 88 L HA 0.025 4.360 4.340 -0.009 0.000 0.223 88 L C 2.114 179.088 176.870 0.175 0.000 1.140 88 L CA 0.799 55.739 54.840 0.168 0.000 0.842 88 L CB -0.153 42.051 42.059 0.241 0.000 0.953 88 L HN 0.244 nan 8.230 nan 0.000 0.452 89 S N -0.888 114.866 115.700 0.090 0.000 2.527 89 S HA -0.068 4.397 4.470 -0.009 0.000 0.222 89 S C 1.702 176.334 174.600 0.053 0.000 0.985 89 S CA 0.542 58.767 58.200 0.042 0.000 0.921 89 S CB 0.085 63.301 63.200 0.027 0.000 0.772 89 S HN 0.408 nan 8.310 nan 0.000 0.529 90 E N 0.543 120.764 120.200 0.035 0.000 2.021 90 E HA -0.073 4.271 4.350 -0.009 0.000 0.189 90 E C 2.047 178.629 176.600 -0.030 0.000 0.980 90 E CA 1.081 57.470 56.400 -0.018 0.000 0.803 90 E CB -0.308 29.381 29.700 -0.019 0.000 0.766 90 E HN 0.434 nan 8.360 nan 0.000 0.449 91 L N 1.225 122.447 121.223 -0.002 0.000 1.997 91 L HA -0.242 4.092 4.340 -0.009 0.000 0.216 91 L C 1.883 178.697 176.870 -0.093 0.000 1.074 91 L CA 2.121 56.927 54.840 -0.056 0.000 0.763 91 L CB -0.861 41.161 42.059 -0.061 0.000 0.890 91 L HN 0.155 nan 8.230 nan 0.000 0.434 92 H N -2.109 116.954 119.070 -0.012 0.000 2.545 92 H HA -0.044 4.508 4.556 -0.006 0.000 0.282 92 H C 1.989 177.380 175.328 0.105 0.000 1.020 92 H CA 1.367 57.447 56.048 0.054 0.000 1.243 92 H CB -0.087 29.710 29.762 0.059 0.000 1.377 92 H HN 0.439 nan 8.280 nan 0.000 0.581 93 C N -1.069 118.254 119.300 0.040 0.000 2.378 93 C HA 0.074 4.528 4.460 -0.009 0.000 0.389 93 C C 1.729 176.454 174.990 -0.441 0.000 1.394 93 C CA 0.043 58.908 59.018 -0.255 0.000 2.275 93 C CB 0.376 27.805 27.740 -0.517 0.000 2.567 93 C HN 0.534 nan 8.230 nan 0.000 0.556 94 D N 0.276 120.466 120.400 -0.350 0.000 2.367 94 D HA 0.054 4.689 4.640 -0.009 0.000 0.207 94 D C 1.808 177.863 176.300 -0.409 0.000 1.034 94 D CA 0.862 54.641 54.000 -0.368 0.000 0.861 94 D CB 0.251 40.930 40.800 -0.201 0.000 0.943 94 D HN 0.281 nan 8.370 nan 0.000 0.515 95 K N -0.552 119.644 120.400 -0.340 0.000 2.410 95 K HA 0.332 4.647 4.320 -0.009 0.000 0.204 95 K C 1.739 178.253 176.600 -0.143 0.000 1.268 95 K CA 0.182 56.350 56.287 -0.198 0.000 0.896 95 K CB 0.370 32.802 32.500 -0.114 0.000 1.401 95 K HN -0.082 nan 8.250 nan 0.000 0.479 96 L N 0.127 121.266 121.223 -0.140 0.000 2.375 96 L HA 0.111 4.446 4.340 -0.009 0.000 0.215 96 L C -0.320 176.620 176.870 0.116 0.000 1.108 96 L CA 0.159 54.978 54.840 -0.034 0.000 0.830 96 L CB -0.205 41.756 42.059 -0.163 0.000 0.959 96 L HN 0.417 nan 8.230 nan 0.000 0.457 97 H N 0.253 119.372 119.070 0.081 0.000 2.765 97 H HA -0.093 4.455 4.556 -0.012 0.000 0.332 97 H C -0.741 174.686 175.328 0.164 0.000 1.180 97 H CA 0.131 56.270 56.048 0.152 0.000 1.142 97 H CB -1.609 28.242 29.762 0.147 0.000 1.576 97 H HN 0.010 nan 8.280 nan 0.000 0.420 98 V N 1.364 121.378 119.914 0.166 0.000 2.398 98 V HA 0.095 4.209 4.120 -0.009 0.000 0.286 98 V C 0.978 176.989 176.094 -0.137 0.000 1.026 98 V CA -0.797 61.451 62.300 -0.086 0.000 0.868 98 V CB 2.160 33.824 31.823 -0.265 0.000 0.982 98 V HN 0.413 nan 8.190 nan 0.000 0.443 99 D N 6.275 126.569 120.400 -0.177 0.000 2.458 99 D HA 0.056 4.690 4.640 -0.009 0.000 0.243 99 D C -1.558 174.292 176.300 -0.750 0.000 1.146 99 D CA -1.115 52.670 54.000 -0.357 0.000 0.877 99 D CB 2.090 42.774 40.800 -0.193 0.000 1.176 99 D HN 0.219 nan 8.370 nan 0.000 0.461 100 P HA -0.194 nan 4.420 nan 0.000 0.216 100 P C 0.973 177.897 177.300 -0.627 0.000 1.154 100 P CA 1.145 63.687 63.100 -0.930 0.000 0.865 100 P CB 0.183 31.594 31.700 -0.481 0.000 0.789 101 E N -0.559 119.410 120.200 -0.384 0.000 2.339 101 E HA -0.199 4.145 4.350 -0.009 0.000 0.201 101 E C 1.253 177.741 176.600 -0.187 0.000 1.015 101 E CA 1.270 57.539 56.400 -0.218 0.000 0.841 101 E CB -0.878 28.725 29.700 -0.162 0.000 0.754 101 E HN 0.214 nan 8.360 nan 0.000 0.508 102 N N -0.997 117.525 118.700 -0.297 0.000 2.325 102 N HA -0.002 4.732 4.740 -0.009 0.000 0.182 102 N C 0.578 176.082 175.510 -0.012 0.000 1.088 102 N CA 0.231 53.202 53.050 -0.131 0.000 0.879 102 N CB 0.026 38.485 38.487 -0.047 0.000 0.983 102 N HN 0.187 nan 8.380 nan 0.000 0.471 103 F N 1.306 121.241 119.950 -0.025 0.000 2.367 103 F HA 0.159 4.684 4.527 -0.005 0.000 0.298 103 F C 2.386 178.199 175.800 0.021 0.000 1.094 103 F CA 0.313 58.296 58.000 -0.028 0.000 1.409 103 F CB -0.406 38.533 39.000 -0.103 0.000 1.064 103 F HN 0.009 nan 8.300 nan 0.000 0.528 104 R N 1.115 121.703 120.500 0.145 0.000 2.093 104 R HA -0.042 4.292 4.340 -0.009 0.000 0.224 104 R C 2.106 178.456 176.300 0.084 0.000 1.101 104 R CA 0.865 57.029 56.100 0.106 0.000 0.979 104 R CB -0.619 29.711 30.300 0.051 0.000 0.877 104 R HN 0.303 nan 8.270 nan 0.000 0.441 105 L N 0.998 122.237 121.223 0.026 0.000 1.970 105 L HA -0.241 4.093 4.340 -0.009 0.000 0.212 105 L C 2.600 179.523 176.870 0.089 0.000 1.071 105 L CA 1.134 55.964 54.840 -0.016 0.000 0.751 105 L CB -0.693 41.240 42.059 -0.210 0.000 0.889 105 L HN 0.205 nan 8.230 nan 0.000 0.432 106 L N 0.423 121.729 121.223 0.138 0.000 2.129 106 L HA -0.142 4.193 4.340 -0.009 0.000 0.212 106 L C 2.186 179.166 176.870 0.184 0.000 1.087 106 L CA 2.117 57.075 54.840 0.196 0.000 0.757 106 L CB -0.959 41.260 42.059 0.266 0.000 0.896 106 L HN 0.177 nan 8.230 nan 0.000 0.434 107 G N -1.676 107.234 108.800 0.184 0.000 2.408 107 G HA2 -0.187 3.767 3.960 -0.009 0.000 0.215 107 G HA3 -0.187 3.767 3.960 -0.009 0.000 0.215 107 G C 1.194 176.154 174.900 0.100 0.000 1.156 107 G CA 0.583 45.772 45.100 0.147 0.000 0.793 107 G HN 0.402 nan 8.290 nan 0.000 0.535 108 D N 0.408 120.874 120.400 0.111 0.000 2.264 108 D HA 0.001 4.635 4.640 -0.009 0.000 0.208 108 D C 2.244 178.602 176.300 0.096 0.000 0.966 108 D CA 0.370 54.434 54.000 0.106 0.000 0.864 108 D CB 0.138 41.006 40.800 0.113 0.000 0.933 108 D HN 0.372 nan 8.370 nan 0.000 0.499 109 I N 0.016 120.648 120.570 0.103 0.000 3.030 109 I HA -0.100 4.064 4.170 -0.009 0.000 0.270 109 I C 1.958 178.103 176.117 0.047 0.000 1.211 109 I CA 0.083 61.440 61.300 0.095 0.000 1.479 109 I CB 0.245 38.328 38.000 0.138 0.000 1.105 109 I HN -0.043 nan 8.210 nan 0.000 0.447 110 L N 1.056 122.291 121.223 0.020 0.000 2.093 110 L HA -0.133 4.201 4.340 -0.009 0.000 0.208 110 L C 2.232 179.039 176.870 -0.105 0.000 1.085 110 L CA 1.961 56.769 54.840 -0.053 0.000 0.755 110 L CB -0.436 41.526 42.059 -0.161 0.000 0.904 110 L HN 0.087 nan 8.230 nan 0.000 0.435 111 I N -0.396 120.134 120.570 -0.067 0.000 2.353 111 I HA -0.235 3.929 4.170 -0.009 0.000 0.248 111 I C 2.561 178.565 176.117 -0.188 0.000 1.119 111 I CA 1.197 62.422 61.300 -0.125 0.000 1.417 111 I CB -0.963 37.068 38.000 0.052 0.000 1.078 111 I HN 0.271 nan 8.210 nan 0.000 0.421 112 I N 0.369 120.896 120.570 -0.072 0.000 2.394 112 I HA -0.189 3.976 4.170 -0.009 0.000 0.251 112 I C 2.494 178.570 176.117 -0.068 0.000 1.136 112 I CA 0.885 62.151 61.300 -0.055 0.000 1.425 112 I CB -0.316 37.687 38.000 0.004 0.000 1.079 112 I HN 0.007 nan 8.210 nan 0.000 0.425 113 V N 1.040 120.925 119.914 -0.047 0.000 2.407 113 V HA -0.189 3.926 4.120 -0.009 0.000 0.245 113 V C 2.388 178.529 176.094 0.077 0.000 1.041 113 V CA 1.278 63.604 62.300 0.042 0.000 1.040 113 V CB -0.403 31.450 31.823 0.050 0.000 0.671 113 V HN 0.334 nan 8.190 nan 0.000 0.455 114 L N 0.322 121.435 121.223 -0.184 0.000 2.046 114 L HA -0.164 4.170 4.340 -0.009 0.000 0.208 114 L C 2.697 179.357 176.870 -0.351 0.000 1.077 114 L CA 1.706 56.330 54.840 -0.360 0.000 0.747 114 L CB -0.743 40.833 42.059 -0.806 0.000 0.896 114 L HN 0.369 nan 8.230 nan 0.000 0.432 115 A N -0.183 122.310 122.820 -0.545 0.000 1.874 115 A HA -0.043 4.271 4.320 -0.009 0.000 0.214 115 A C 2.567 180.116 177.584 -0.058 0.000 1.189 115 A CA 1.280 53.097 52.037 -0.366 0.000 0.615 115 A CB -0.711 18.096 19.000 -0.322 0.000 0.830 115 A HN 0.350 nan 8.150 nan 0.000 0.443 116 A N -0.305 122.478 122.820 -0.061 0.000 1.927 116 A HA -0.280 4.034 4.320 -0.009 0.000 0.220 116 A C 1.963 179.481 177.584 -0.110 0.000 1.185 116 A CA 2.351 54.336 52.037 -0.087 0.000 0.639 116 A CB -0.979 17.939 19.000 -0.137 0.000 0.820 116 A HN 0.703 nan 8.150 nan 0.000 0.451 117 H N -2.216 116.831 119.070 -0.037 0.000 2.333 117 H HA 0.060 4.610 4.556 -0.011 0.000 0.302 117 H C 1.221 176.447 175.328 -0.170 0.000 1.075 117 H CA 1.946 57.928 56.048 -0.110 0.000 1.348 117 H CB -0.234 29.456 29.762 -0.120 0.000 1.393 117 H HN 0.553 nan 8.280 nan 0.000 0.509 118 F N 1.279 121.246 119.950 0.028 0.000 2.692 118 F HA 0.015 4.537 4.527 -0.008 0.000 0.303 118 F C 1.346 177.171 175.800 0.042 0.000 1.114 118 F CA 0.292 58.311 58.000 0.031 0.000 1.361 118 F CB -0.503 38.527 39.000 0.050 0.000 1.063 118 F HN 0.225 nan 8.300 nan 0.000 0.550 119 T N -1.138 113.500 114.554 0.140 0.000 4.020 119 T HA -0.475 3.870 4.350 -0.009 0.000 0.128 119 T C 1.508 176.298 174.700 0.150 0.000 1.679 119 T CA 1.699 63.857 62.100 0.097 0.000 0.878 119 T CB -0.729 68.165 68.868 0.042 0.000 1.020 119 T HN 0.360 nan 8.240 nan 0.000 0.391 120 K N 1.582 122.049 120.400 0.112 0.000 2.360 120 K HA -0.066 4.249 4.320 -0.009 0.000 0.201 120 K C 2.579 179.260 176.600 0.136 0.000 1.046 120 K CA 1.437 57.790 56.287 0.110 0.000 0.945 120 K CB -0.266 32.277 32.500 0.071 0.000 0.750 120 K HN 0.741 nan 8.250 nan 0.000 0.464 121 E N 0.562 120.869 120.200 0.177 0.000 2.118 121 E HA -0.175 4.169 4.350 -0.009 0.000 0.195 121 E C 0.114 176.822 176.600 0.180 0.000 0.992 121 E CA 0.633 57.145 56.400 0.187 0.000 0.804 121 E CB -0.020 29.843 29.700 0.271 0.000 0.741 121 E HN 0.133 nan 8.360 nan 0.000 0.458 122 F N 2.977 122.963 119.950 0.060 0.000 2.677 122 F HA 0.041 4.560 4.527 -0.013 0.000 0.358 122 F C -0.020 175.793 175.800 0.022 0.000 1.266 122 F CA 0.105 58.105 58.000 -0.001 0.000 1.262 122 F CB -0.525 38.462 39.000 -0.022 0.000 1.684 122 F HN -0.130 nan 8.300 nan 0.000 0.671 123 T N 2.671 117.162 114.554 -0.105 0.000 2.918 123 T HA 0.170 4.514 4.350 -0.009 0.000 0.302 123 T C -1.483 173.135 174.700 -0.135 0.000 1.045 123 T CA -1.596 60.463 62.100 -0.069 0.000 1.114 123 T CB 1.243 70.085 68.868 -0.043 0.000 0.965 123 T HN 0.158 nan 8.240 nan 0.000 0.540 124 P HA -0.243 nan 4.420 nan 0.000 0.222 124 P C 1.381 178.645 177.300 -0.060 0.000 1.159 124 P CA 1.519 64.603 63.100 -0.027 0.000 0.920 124 P CB 0.036 31.738 31.700 0.003 0.000 0.793 125 E N -1.188 118.978 120.200 -0.057 0.000 2.070 125 E HA -0.197 4.147 4.350 -0.009 0.000 0.197 125 E C 2.295 178.838 176.600 -0.094 0.000 1.004 125 E CA 1.080 57.451 56.400 -0.048 0.000 0.805 125 E CB -1.663 28.018 29.700 -0.031 0.000 0.744 125 E HN 0.238 nan 8.360 nan 0.000 0.451 126 C N 0.685 119.866 119.300 -0.199 0.000 2.367 126 C HA -0.260 4.194 4.460 -0.009 0.000 0.276 126 C C 2.724 177.445 174.990 -0.448 0.000 1.195 126 C CA 1.754 60.542 59.018 -0.383 0.000 1.756 126 C CB -0.953 26.356 27.740 -0.719 0.000 2.046 126 C HN 0.523 nan 8.230 nan 0.000 0.453 127 Q N -0.230 119.263 119.800 -0.511 0.000 2.096 127 Q HA -0.183 4.151 4.340 -0.009 0.000 0.204 127 Q C 2.336 178.388 176.000 0.087 0.000 0.982 127 Q CA 1.982 57.718 55.803 -0.111 0.000 0.850 127 Q CB -0.299 28.500 28.738 0.103 0.000 0.901 127 Q HN 0.774 nan 8.270 nan 0.000 0.422 128 A N 0.807 123.647 122.820 0.033 0.000 1.865 128 A HA -0.217 4.098 4.320 -0.009 0.000 0.217 128 A C 2.292 179.929 177.584 0.088 0.000 1.191 128 A CA 1.987 54.060 52.037 0.059 0.000 0.623 128 A CB -1.163 17.855 19.000 0.029 0.000 0.826 128 A HN 0.566 nan 8.150 nan 0.000 0.444 129 A N -1.638 121.233 122.820 0.085 0.000 1.873 129 A HA -0.214 4.100 4.320 -0.009 0.000 0.218 129 A C 1.963 179.599 177.584 0.087 0.000 1.193 129 A CA 1.609 53.702 52.037 0.093 0.000 0.629 129 A CB -1.000 18.026 19.000 0.042 0.000 0.826 129 A HN 0.750 nan 8.150 nan 0.000 0.447 130 W N -0.790 120.559 121.300 0.081 0.000 2.595 130 W HA 0.052 4.704 4.660 -0.014 0.000 0.257 130 W C 2.392 178.992 176.519 0.136 0.000 1.267 130 W CA 1.184 58.610 57.345 0.136 0.000 1.300 130 W CB 0.096 29.705 29.460 0.248 0.000 1.120 130 W HN 0.543 nan 8.180 nan 0.000 0.618 131 Q N 1.363 121.340 119.800 0.295 0.000 2.212 131 Q HA -0.114 4.221 4.340 -0.009 0.000 0.199 131 Q C 2.040 178.118 176.000 0.131 0.000 0.950 131 Q CA 1.581 57.505 55.803 0.201 0.000 0.863 131 Q CB -0.360 28.476 28.738 0.164 0.000 0.944 131 Q HN 0.251 nan 8.270 nan 0.000 0.465 132 K N -0.399 120.062 120.400 0.102 0.000 2.283 132 K HA -0.129 4.186 4.320 -0.009 0.000 0.202 132 K C 1.687 178.332 176.600 0.074 0.000 1.048 132 K CA 1.024 57.334 56.287 0.038 0.000 0.948 132 K CB -0.098 32.398 32.500 -0.007 0.000 0.742 132 K HN 0.311 nan 8.250 nan 0.000 0.458 133 L N 1.190 122.490 121.223 0.127 0.000 2.007 133 L HA -0.109 4.225 4.340 -0.009 0.000 0.205 133 L C 2.268 179.249 176.870 0.184 0.000 1.073 133 L CA 1.596 56.518 54.840 0.136 0.000 0.744 133 L CB -0.520 41.450 42.059 -0.150 0.000 0.898 133 L HN 0.157 nan 8.230 nan 0.000 0.435 134 V N -1.676 118.355 119.914 0.194 0.000 2.594 134 V HA -0.230 3.885 4.120 -0.009 0.000 0.253 134 V C 2.588 178.798 176.094 0.192 0.000 1.069 134 V CA 2.032 64.484 62.300 0.254 0.000 1.082 134 V CB -1.098 30.833 31.823 0.180 0.000 0.680 134 V HN 0.602 nan 8.190 nan 0.000 0.469 135 R N -0.309 120.269 120.500 0.131 0.000 2.090 135 R HA 0.008 4.342 4.340 -0.009 0.000 0.228 135 R C 2.099 178.449 176.300 0.082 0.000 1.110 135 R CA 1.534 57.690 56.100 0.093 0.000 0.973 135 R CB -0.195 30.136 30.300 0.051 0.000 0.869 135 R HN 0.488 nan 8.270 nan 0.000 0.440 136 V N -0.072 119.875 119.914 0.056 0.000 2.232 136 V HA -0.214 3.900 4.120 -0.009 0.000 0.239 136 V C 2.303 178.426 176.094 0.049 0.000 1.040 136 V CA 1.671 63.988 62.300 0.028 0.000 0.996 136 V CB -0.403 31.428 31.823 0.014 0.000 0.638 136 V HN 0.150 nan 8.190 nan 0.000 0.453 137 V N 0.474 120.403 119.914 0.025 0.000 2.226 137 V HA -0.428 3.686 4.120 -0.009 0.000 0.254 137 V C 2.732 178.659 176.094 -0.277 0.000 1.065 137 V CA 2.768 64.931 62.300 -0.227 0.000 1.039 137 V CB -1.462 30.185 31.823 -0.294 0.000 0.653 137 V HN 0.645 nan 8.190 nan 0.000 0.450 138 A N -0.918 121.853 122.820 -0.083 0.000 1.929 138 A HA -0.401 3.913 4.320 -0.009 0.000 0.221 138 A C 2.229 179.823 177.584 0.016 0.000 1.211 138 A CA 2.708 54.740 52.037 -0.008 0.000 0.657 138 A CB -1.065 18.016 19.000 0.135 0.000 0.827 138 A HN 0.812 nan 8.150 nan 0.000 0.462 139 H N -0.136 118.914 119.070 -0.033 0.000 2.293 139 H HA -0.032 4.511 4.556 -0.021 0.000 0.300 139 H C 2.286 177.598 175.328 -0.027 0.000 1.082 139 H CA 1.944 57.989 56.048 -0.005 0.000 1.308 139 H CB -0.472 29.280 29.762 -0.016 0.000 1.375 139 H HN 0.414 nan 8.280 nan 0.000 0.495 140 A N 0.833 123.726 122.820 0.123 0.000 2.131 140 A HA -0.118 4.196 4.320 -0.009 0.000 0.220 140 A C 2.422 179.947 177.584 -0.098 0.000 1.158 140 A CA 1.122 53.195 52.037 0.061 0.000 0.665 140 A CB -0.594 18.439 19.000 0.056 0.000 0.795 140 A HN 0.391 nan 8.150 nan 0.000 0.460 141 L N -1.625 119.443 121.223 -0.259 0.000 2.270 141 L HA 0.199 4.533 4.340 -0.009 0.000 0.210 141 L C 2.489 179.267 176.870 -0.153 0.000 1.104 141 L CA 1.623 56.200 54.840 -0.440 0.000 0.804 141 L CB -0.416 41.060 42.059 -0.972 0.000 0.937 141 L HN 0.330 nan 8.230 nan 0.000 0.450 142 A N -0.549 122.289 122.820 0.030 0.000 2.115 142 A HA -0.002 4.312 4.320 -0.009 0.000 0.211 142 A C 2.111 179.828 177.584 0.222 0.000 1.169 142 A CA 0.382 52.563 52.037 0.239 0.000 0.787 142 A CB -0.389 18.703 19.000 0.154 0.000 0.858 142 A HN 0.465 nan 8.150 nan 0.000 0.474 143 R N -0.243 120.292 120.500 0.057 0.000 2.316 143 R HA -0.211 4.123 4.340 -0.009 0.000 0.257 143 R C 1.182 177.563 176.300 0.135 0.000 1.198 143 R CA 1.926 58.080 56.100 0.089 0.000 1.026 143 R CB -0.385 29.949 30.300 0.056 0.000 0.872 143 R HN 0.175 nan 8.270 nan 0.000 0.482 144 K N -0.084 120.394 120.400 0.130 0.000 2.404 144 K HA 0.079 4.394 4.320 -0.009 0.000 0.194 144 K C 0.272 176.833 176.600 -0.066 0.000 1.023 144 K CA 0.401 56.709 56.287 0.036 0.000 1.094 144 K CB 0.063 32.562 32.500 -0.003 0.000 0.841 144 K HN 0.366 nan 8.250 nan 0.000 0.523 145 Y N -0.692 119.537 120.300 -0.117 0.000 2.478 145 Y HA 0.153 4.713 4.550 0.015 0.000 0.261 145 Y C 0.675 176.306 175.900 -0.449 0.000 1.127 145 Y CA -0.027 57.897 58.100 -0.293 0.000 1.288 145 Y CB 0.449 38.659 38.460 -0.416 0.000 1.084 145 Y HN 0.044 nan 8.280 nan 0.000 0.530 146 H N 0.000 119.144 119.070 0.124 0.000 2.539 146 H HA 0.000 4.545 4.556 -0.019 0.000 0.296 146 H CA 0.000 56.089 56.048 0.068 0.000 1.023 146 H CB 0.000 29.791 29.762 0.047 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496