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 1y0c_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 0.000 176.124 176.094 0.050 0.000 1.182 1 V CA 0.000 62.303 62.300 0.006 0.000 1.235 1 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 2 H N 1.217 120.262 119.070 -0.042 0.000 2.360 2 H HA 0.552 5.106 4.556 -0.003 0.000 0.233 2 H C -1.663 173.637 175.328 -0.047 0.000 1.473 2 H CA -0.297 55.727 56.048 -0.039 0.000 1.352 2 H CB 0.668 30.413 29.762 -0.028 0.000 1.493 2 H HN 0.324 nan 8.280 nan 0.000 0.533 3 L N 3.926 124.996 121.223 -0.255 0.000 2.265 3 L HA 0.126 4.465 4.340 -0.003 0.000 0.289 3 L C 0.895 177.581 176.870 -0.306 0.000 1.033 3 L CA -0.260 54.414 54.840 -0.277 0.000 0.814 3 L CB 1.509 43.457 42.059 -0.186 0.000 1.203 3 L HN 0.538 nan 8.230 nan 0.000 0.423 4 T N 2.742 117.092 114.554 -0.340 0.000 2.856 4 T HA 0.178 4.526 4.350 -0.003 0.000 0.306 4 T C -1.449 173.159 174.700 -0.155 0.000 1.062 4 T CA -1.054 60.905 62.100 -0.235 0.000 1.083 4 T CB 0.837 69.591 68.868 -0.190 0.000 0.984 4 T HN 0.508 nan 8.240 nan 0.000 0.542 5 P HA -0.201 nan 4.420 nan 0.000 0.216 5 P C 1.309 178.559 177.300 -0.083 0.000 1.153 5 P CA 1.635 64.683 63.100 -0.087 0.000 0.858 5 P CB -0.051 31.610 31.700 -0.064 0.000 0.789 6 E N 0.382 120.536 120.200 -0.077 0.000 2.338 6 E HA -0.157 4.192 4.350 -0.003 0.000 0.197 6 E C 1.627 178.178 176.600 -0.080 0.000 1.007 6 E CA 0.842 57.203 56.400 -0.066 0.000 0.849 6 E CB -0.548 29.121 29.700 -0.052 0.000 0.774 6 E HN 0.402 nan 8.360 nan 0.000 0.506 7 E N 1.107 121.242 120.200 -0.108 0.000 2.122 7 E HA -0.065 4.283 4.350 -0.003 0.000 0.190 7 E C 1.934 178.445 176.600 -0.148 0.000 0.977 7 E CA 0.512 56.836 56.400 -0.128 0.000 0.820 7 E CB 0.103 29.711 29.700 -0.153 0.000 0.770 7 E HN 0.078 nan 8.360 nan 0.000 0.462 8 K N 0.964 121.280 120.400 -0.140 0.000 2.148 8 K HA -0.116 4.202 4.320 -0.003 0.000 0.204 8 K C 2.254 178.788 176.600 -0.111 0.000 1.050 8 K CA 1.439 57.641 56.287 -0.143 0.000 0.942 8 K CB 0.003 32.427 32.500 -0.127 0.000 0.724 8 K HN 0.048 nan 8.250 nan 0.000 0.446 9 S N -0.267 115.385 115.700 -0.081 0.000 2.377 9 S HA -0.007 4.461 4.470 -0.003 0.000 0.223 9 S C 2.168 176.749 174.600 -0.031 0.000 1.030 9 S CA 0.718 58.889 58.200 -0.048 0.000 0.970 9 S CB -0.231 62.947 63.200 -0.038 0.000 0.830 9 S HN 0.321 nan 8.310 nan 0.000 0.473 10 A N 1.412 124.206 122.820 -0.044 0.000 1.902 10 A HA 0.091 4.409 4.320 -0.003 0.000 0.217 10 A C 2.405 179.994 177.584 0.008 0.000 1.181 10 A CA 1.640 53.667 52.037 -0.016 0.000 0.623 10 A CB -1.167 17.814 19.000 -0.032 0.000 0.818 10 A HN 0.469 nan 8.150 nan 0.000 0.443 11 V N -0.602 119.247 119.914 -0.109 0.000 2.261 11 V HA -0.242 3.877 4.120 -0.003 0.000 0.246 11 V C 2.766 178.889 176.094 0.048 0.000 1.047 11 V CA 2.576 64.729 62.300 -0.245 0.000 1.015 11 V CB -1.207 30.309 31.823 -0.511 0.000 0.642 11 V HN 0.585 nan 8.190 nan 0.000 0.446 12 T N -0.023 114.537 114.554 0.010 0.000 2.746 12 T HA -0.159 4.189 4.350 -0.003 0.000 0.267 12 T C 2.016 176.802 174.700 0.143 0.000 1.039 12 T CA 1.637 63.786 62.100 0.082 0.000 1.142 12 T CB -0.408 68.462 68.868 0.002 0.000 0.866 12 T HN 0.572 nan 8.240 nan 0.000 0.444 13 A N 0.980 123.856 122.820 0.094 0.000 1.865 13 A HA -0.051 4.268 4.320 -0.003 0.000 0.217 13 A C 2.260 179.905 177.584 0.102 0.000 1.191 13 A CA 1.526 53.613 52.037 0.083 0.000 0.623 13 A CB -0.969 18.060 19.000 0.048 0.000 0.826 13 A HN 0.440 nan 8.150 nan 0.000 0.444 14 L N -1.405 119.888 121.223 0.116 0.000 2.017 14 L HA -0.154 4.185 4.340 -0.003 0.000 0.208 14 L C 2.394 179.323 176.870 0.099 0.000 1.073 14 L CA 1.772 56.610 54.840 -0.005 0.000 0.745 14 L CB -0.401 41.629 42.059 -0.048 0.000 0.894 14 L HN 0.694 nan 8.230 nan 0.000 0.432 15 W N 0.358 121.726 121.300 0.115 0.000 2.359 15 W HA -0.201 4.457 4.660 -0.003 0.000 0.275 15 W C 1.881 178.471 176.519 0.118 0.000 1.217 15 W CA 1.262 58.701 57.345 0.157 0.000 1.196 15 W CB -0.314 29.268 29.460 0.204 0.000 1.129 15 W HN 0.410 nan 8.180 nan 0.000 0.566 16 G N 0.443 109.352 108.800 0.183 0.000 2.443 16 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.219 16 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.219 16 G C 1.494 176.416 174.900 0.037 0.000 1.131 16 G CA 0.671 45.830 45.100 0.098 0.000 0.775 16 G HN 0.261 nan 8.290 nan 0.000 0.547 17 K N -0.154 120.284 120.400 0.062 0.000 2.418 17 K HA 0.181 4.499 4.320 -0.003 0.000 0.195 17 K C 0.293 176.963 176.600 0.116 0.000 1.035 17 K CA -0.222 56.148 56.287 0.138 0.000 1.003 17 K CB 0.586 33.283 32.500 0.329 0.000 0.793 17 K HN 0.144 nan 8.250 nan 0.000 0.494 18 V N 2.854 122.734 119.914 -0.056 0.000 2.649 18 V HA 0.011 4.130 4.120 -0.003 0.000 0.292 18 V C 0.191 176.130 176.094 -0.258 0.000 1.055 18 V CA -0.766 61.396 62.300 -0.231 0.000 1.023 18 V CB 1.063 32.441 31.823 -0.742 0.000 0.992 18 V HN 0.222 nan 8.190 nan 0.000 0.480 19 N N 3.923 122.511 118.700 -0.187 0.000 2.645 19 N HA 0.074 4.813 4.740 -0.003 0.000 0.233 19 N C 0.782 176.207 175.510 -0.143 0.000 1.058 19 N CA -0.014 52.961 53.050 -0.126 0.000 0.942 19 N CB 1.368 39.811 38.487 -0.074 0.000 1.210 19 N HN 0.554 nan 8.380 nan 0.000 0.512 20 V N 2.243 122.076 119.914 -0.136 0.000 2.469 20 V HA -0.188 3.930 4.120 -0.003 0.000 0.251 20 V C 1.257 177.336 176.094 -0.025 0.000 1.064 20 V CA 1.862 64.120 62.300 -0.071 0.000 1.066 20 V CB -0.212 31.639 31.823 0.047 0.000 0.667 20 V HN 0.443 nan 8.190 nan 0.000 0.461 21 D N 0.490 120.877 120.400 -0.022 0.000 2.078 21 D HA -0.221 4.417 4.640 -0.003 0.000 0.193 21 D C 2.124 178.411 176.300 -0.021 0.000 0.990 21 D CA 2.174 56.167 54.000 -0.011 0.000 0.827 21 D CB -0.297 40.497 40.800 -0.009 0.000 0.975 21 D HN 0.868 nan 8.370 nan 0.000 0.451 22 E N 1.005 121.188 120.200 -0.030 0.000 2.028 22 E HA -0.135 4.214 4.350 -0.003 0.000 0.191 22 E C 2.202 178.782 176.600 -0.034 0.000 0.988 22 E CA 0.989 57.379 56.400 -0.018 0.000 0.799 22 E CB -0.124 29.575 29.700 -0.002 0.000 0.755 22 E HN -0.010 nan 8.360 nan 0.000 0.447 23 V N 1.415 121.273 119.914 -0.093 0.000 2.407 23 V HA -0.181 3.937 4.120 -0.003 0.000 0.248 23 V C 2.499 178.527 176.094 -0.110 0.000 1.055 23 V CA 1.872 64.066 62.300 -0.177 0.000 1.049 23 V CB -0.922 30.723 31.823 -0.296 0.000 0.662 23 V HN 0.559 nan 8.190 nan 0.000 0.455 24 G N 0.174 108.938 108.800 -0.060 0.000 2.446 24 G HA2 -0.178 3.781 3.960 -0.003 0.000 0.217 24 G HA3 -0.178 3.781 3.960 -0.003 0.000 0.217 24 G C 1.637 176.520 174.900 -0.029 0.000 1.168 24 G CA 0.941 46.023 45.100 -0.030 0.000 0.771 24 G HN 0.575 nan 8.290 nan 0.000 0.551 25 G N 0.070 108.856 108.800 -0.023 0.000 2.422 25 G HA2 -0.106 3.852 3.960 -0.003 0.000 0.218 25 G HA3 -0.106 3.852 3.960 -0.003 0.000 0.218 25 G C 1.658 176.545 174.900 -0.021 0.000 1.146 25 G CA 1.028 46.118 45.100 -0.016 0.000 0.769 25 G HN 0.382 nan 8.290 nan 0.000 0.547 26 E N 0.633 120.818 120.200 -0.026 0.000 2.047 26 E HA -0.056 4.292 4.350 -0.003 0.000 0.191 26 E C 2.992 179.566 176.600 -0.043 0.000 0.987 26 E CA 1.026 57.413 56.400 -0.022 0.000 0.799 26 E CB -0.295 29.402 29.700 -0.005 0.000 0.752 26 E HN 0.329 nan 8.360 nan 0.000 0.449 27 A N 1.114 123.897 122.820 -0.062 0.000 1.873 27 A HA -0.154 4.164 4.320 -0.003 0.000 0.215 27 A C 2.236 179.803 177.584 -0.030 0.000 1.186 27 A CA 1.125 53.127 52.037 -0.058 0.000 0.616 27 A CB -0.636 18.313 19.000 -0.086 0.000 0.823 27 A HN 0.231 nan 8.150 nan 0.000 0.442 28 L N 0.001 121.210 121.223 -0.022 0.000 2.056 28 L HA 0.000 4.339 4.340 -0.003 0.000 0.207 28 L C 2.450 179.299 176.870 -0.036 0.000 1.078 28 L CA 2.135 56.967 54.840 -0.012 0.000 0.749 28 L CB -0.898 41.163 42.059 0.003 0.000 0.901 28 L HN 0.328 nan 8.230 nan 0.000 0.433 29 G N -0.904 107.873 108.800 -0.038 0.000 2.459 29 G HA2 -0.282 3.677 3.960 -0.003 0.000 0.217 29 G HA3 -0.282 3.677 3.960 -0.003 0.000 0.217 29 G C 1.761 176.629 174.900 -0.053 0.000 1.183 29 G CA 0.796 45.870 45.100 -0.044 0.000 0.776 29 G HN 0.350 nan 8.290 nan 0.000 0.552 30 R N -0.520 119.946 120.500 -0.056 0.000 2.127 30 R HA -0.022 4.317 4.340 -0.003 0.000 0.238 30 R C 2.527 178.775 176.300 -0.086 0.000 1.134 30 R CA 1.150 57.203 56.100 -0.079 0.000 0.975 30 R CB -0.429 29.825 30.300 -0.077 0.000 0.865 30 R HN 0.407 nan 8.270 nan 0.000 0.447 31 L N 0.961 122.168 121.223 -0.027 0.000 2.017 31 L HA -0.138 4.200 4.340 -0.003 0.000 0.208 31 L C 1.838 178.693 176.870 -0.025 0.000 1.073 31 L CA 1.682 56.543 54.840 0.036 0.000 0.745 31 L CB -0.200 41.908 42.059 0.082 0.000 0.894 31 L HN 0.109 nan 8.230 nan 0.000 0.432 32 L N -1.646 119.556 121.223 -0.034 0.000 2.376 32 L HA -0.103 4.235 4.340 -0.003 0.000 0.219 32 L C 2.172 178.994 176.870 -0.081 0.000 1.133 32 L CA 0.301 55.121 54.840 -0.032 0.000 0.816 32 L CB -0.550 41.497 42.059 -0.020 0.000 0.933 32 L HN 0.160 nan 8.230 nan 0.000 0.449 33 V N -1.162 118.683 119.914 -0.116 0.000 2.492 33 V HA -0.099 4.020 4.120 -0.003 0.000 0.241 33 V C 2.260 178.216 176.094 -0.231 0.000 1.041 33 V CA 0.908 63.127 62.300 -0.134 0.000 1.057 33 V CB 0.447 32.205 31.823 -0.108 0.000 0.711 33 V HN 0.126 nan 8.190 nan 0.000 0.468 34 V N -1.219 118.473 119.914 -0.370 0.000 2.453 34 V HA -0.102 4.016 4.120 -0.003 0.000 0.247 34 V C 0.766 176.266 176.094 -0.990 0.000 1.048 34 V CA 1.326 63.213 62.300 -0.688 0.000 1.049 34 V CB -0.572 30.744 31.823 -0.845 0.000 0.672 34 V HN 0.619 nan 8.190 nan 0.000 0.457 35 Y N -0.014 120.029 120.300 -0.429 0.000 2.747 35 Y HA 0.404 4.953 4.550 -0.003 0.000 0.362 35 Y C -1.755 173.666 175.900 -0.798 0.000 1.026 35 Y CA -3.142 54.344 58.100 -1.024 0.000 1.135 35 Y CB 0.218 37.957 38.460 -1.201 0.000 1.175 35 Y HN 0.151 nan 8.280 nan 0.000 0.643 36 P HA -0.210 nan 4.420 nan 0.000 0.220 36 P C 1.190 178.517 177.300 0.044 0.000 1.144 36 P CA 1.649 64.713 63.100 -0.061 0.000 0.800 36 P CB -0.082 31.642 31.700 0.039 0.000 0.772 37 W N 0.763 122.120 121.300 0.095 0.000 2.392 37 W HA -0.102 4.556 4.660 -0.003 0.000 0.279 37 W C 1.720 178.264 176.519 0.042 0.000 1.225 37 W CA 1.543 58.914 57.345 0.044 0.000 1.233 37 W CB -2.564 26.917 29.460 0.036 0.000 1.122 37 W HN -0.041 nan 8.180 nan 0.000 0.561 38 T N -1.159 113.354 114.554 -0.068 0.000 3.025 38 T HA -0.204 4.144 4.350 -0.003 0.000 0.270 38 T C 1.455 176.304 174.700 0.249 0.000 1.126 38 T CA 1.586 63.764 62.100 0.131 0.000 1.105 38 T CB -0.566 68.352 68.868 0.085 0.000 0.884 38 T HN 0.508 nan 8.240 nan 0.000 0.522 39 Q N 0.881 120.770 119.800 0.150 0.000 2.436 39 Q HA -0.000 4.338 4.340 -0.003 0.000 0.209 39 Q C 2.492 178.492 176.000 0.000 0.000 0.965 39 Q CA 0.694 56.613 55.803 0.194 0.000 0.910 39 Q CB -0.242 28.566 28.738 0.118 0.000 0.980 39 Q HN 0.770 nan 8.270 nan 0.000 0.491 40 R N -0.002 120.374 120.500 -0.206 0.000 2.170 40 R HA -0.151 4.187 4.340 -0.003 0.000 0.242 40 R C 1.064 176.982 176.300 -0.637 0.000 1.145 40 R CA 1.516 57.349 56.100 -0.445 0.000 0.984 40 R CB -0.537 29.398 30.300 -0.608 0.000 0.869 40 R HN 0.220 nan 8.270 nan 0.000 0.455 41 F N -0.081 119.608 119.950 -0.434 0.000 2.743 41 F HA 0.217 4.744 4.527 -0.000 0.000 0.297 41 F C 0.613 175.821 175.800 -0.987 0.000 1.131 41 F CA 0.104 57.640 58.000 -0.774 0.000 1.426 41 F CB 0.261 38.592 39.000 -1.115 0.000 1.116 41 F HN -0.123 nan 8.300 nan 0.000 0.583 42 F N 0.407 120.228 119.950 -0.215 0.000 2.928 42 F HA 0.189 4.714 4.527 -0.003 0.000 0.337 42 F C 1.537 177.180 175.800 -0.261 0.000 1.259 42 F CA -0.600 57.077 58.000 -0.537 0.000 1.267 42 F CB -0.483 38.017 39.000 -0.833 0.000 0.986 42 F HN 0.041 nan 8.300 nan 0.000 0.507 43 E N -0.384 119.796 120.200 -0.033 0.000 2.409 43 E HA -0.142 4.206 4.350 -0.003 0.000 0.198 43 E C 1.500 178.160 176.600 0.101 0.000 1.024 43 E CA 1.300 57.721 56.400 0.034 0.000 0.861 43 E CB -0.172 29.526 29.700 -0.002 0.000 0.788 43 E HN 0.424 nan 8.360 nan 0.000 0.521 44 S N -0.325 115.464 115.700 0.147 0.000 2.575 44 S HA 0.115 4.583 4.470 -0.003 0.000 0.215 44 S C 1.357 176.186 174.600 0.383 0.000 0.966 44 S CA -0.439 57.894 58.200 0.221 0.000 0.911 44 S CB -0.635 62.686 63.200 0.203 0.000 0.780 44 S HN 0.317 nan 8.310 nan 0.000 0.514 45 F N 2.376 122.383 119.950 0.096 0.000 2.710 45 F HA 0.283 4.809 4.527 -0.002 0.000 0.298 45 F C 1.967 177.795 175.800 0.047 0.000 1.137 45 F CA 0.076 58.121 58.000 0.074 0.000 1.444 45 F CB -0.005 39.047 39.000 0.086 0.000 1.111 45 F HN 0.568 nan 8.300 nan 0.000 0.580 46 G N 0.735 109.672 108.800 0.229 0.000 2.481 46 G HA2 -0.315 3.644 3.960 -0.003 0.000 0.230 46 G HA3 -0.315 3.644 3.960 -0.003 0.000 0.230 46 G C -0.919 174.050 174.900 0.114 0.000 1.210 46 G CA -0.325 44.852 45.100 0.129 0.000 0.936 46 G HN 0.187 nan 8.290 nan 0.000 0.583 47 D N 1.042 121.488 120.400 0.078 0.000 2.382 47 D HA 0.422 5.061 4.640 -0.003 0.000 0.259 47 D C 1.249 177.586 176.300 0.062 0.000 1.224 47 D CA 0.394 54.429 54.000 0.058 0.000 0.894 47 D CB 0.029 40.851 40.800 0.037 0.000 1.127 47 D HN 0.502 nan 8.370 nan 0.000 0.487 48 L N 2.971 124.229 121.223 0.059 0.000 3.333 48 L HA 0.078 4.416 4.340 -0.003 0.000 0.299 48 L C 1.957 178.846 176.870 0.032 0.000 1.256 48 L CA -0.144 54.727 54.840 0.052 0.000 1.037 48 L CB 0.119 42.222 42.059 0.072 0.000 1.423 48 L HN 0.395 nan 8.230 nan 0.000 0.605 49 S N -0.522 115.195 115.700 0.028 0.000 2.400 49 S HA -0.099 4.370 4.470 -0.003 0.000 0.232 49 S C 1.061 175.668 174.600 0.010 0.000 1.025 49 S CA 1.360 59.572 58.200 0.019 0.000 0.993 49 S CB -0.492 62.719 63.200 0.018 0.000 0.808 49 S HN 0.544 nan 8.310 nan 0.000 0.478 50 T N -3.880 110.678 114.554 0.005 0.000 2.841 50 T HA 0.605 4.953 4.350 -0.003 0.000 0.296 50 T C -2.785 171.909 174.700 -0.010 0.000 1.166 50 T CA -1.662 60.435 62.100 -0.004 0.000 1.007 50 T CB 1.357 70.222 68.868 -0.004 0.000 1.253 50 T HN -0.177 nan 8.240 nan 0.000 0.511 51 P HA -0.034 nan 4.420 nan 0.000 0.215 51 P C 1.010 178.297 177.300 -0.023 0.000 1.153 51 P CA 1.080 64.162 63.100 -0.028 0.000 0.853 51 P CB 0.002 31.679 31.700 -0.037 0.000 0.788 52 D N -0.485 119.904 120.400 -0.018 0.000 2.144 52 D HA -0.101 4.537 4.640 -0.003 0.000 0.200 52 D C 1.970 178.264 176.300 -0.010 0.000 0.978 52 D CA 1.405 55.396 54.000 -0.015 0.000 0.833 52 D CB -0.510 40.282 40.800 -0.013 0.000 0.961 52 D HN 0.090 nan 8.370 nan 0.000 0.470 53 A N 0.982 123.799 122.820 -0.004 0.000 1.940 53 A HA -0.131 4.188 4.320 -0.003 0.000 0.219 53 A C 2.548 180.137 177.584 0.008 0.000 1.176 53 A CA 1.186 53.225 52.037 0.004 0.000 0.631 53 A CB -0.602 18.404 19.000 0.010 0.000 0.814 53 A HN 0.132 nan 8.150 nan 0.000 0.446 54 V N -0.181 119.735 119.914 0.003 0.000 2.256 54 V HA -0.212 3.906 4.120 -0.003 0.000 0.240 54 V C 2.624 178.714 176.094 -0.007 0.000 1.036 54 V CA 1.791 64.092 62.300 0.003 0.000 1.008 54 V CB -0.671 31.146 31.823 -0.010 0.000 0.648 54 V HN 0.481 nan 8.190 nan 0.000 0.453 55 M N 0.782 120.372 119.600 -0.017 0.000 2.195 55 M HA -0.108 4.370 4.480 -0.003 0.000 0.260 55 M C 2.066 178.356 176.300 -0.017 0.000 1.066 55 M CA 2.118 57.406 55.300 -0.020 0.000 1.089 55 M CB -1.667 30.918 32.600 -0.025 0.000 1.377 55 M HN 0.476 nan 8.290 nan 0.000 0.411 56 G N -0.446 108.346 108.800 -0.015 0.000 2.887 56 G HA2 -0.072 3.887 3.960 -0.003 0.000 0.211 56 G HA3 -0.072 3.887 3.960 -0.003 0.000 0.211 56 G C 0.657 175.546 174.900 -0.019 0.000 1.152 56 G CA -0.285 44.805 45.100 -0.016 0.000 0.769 56 G HN 0.401 nan 8.290 nan 0.000 0.541 57 N N 1.892 120.583 118.700 -0.016 0.000 2.417 57 N HA 0.032 4.770 4.740 -0.003 0.000 0.272 57 N C -0.933 174.544 175.510 -0.055 0.000 1.304 57 N CA -1.249 51.787 53.050 -0.024 0.000 0.906 57 N CB 1.762 40.252 38.487 0.004 0.000 1.135 57 N HN 0.016 nan 8.380 nan 0.000 0.483 58 P HA -0.191 nan 4.420 nan 0.000 0.216 58 P C 0.695 177.912 177.300 -0.138 0.000 1.150 58 P CA 1.605 64.657 63.100 -0.080 0.000 0.843 58 P CB 0.378 32.037 31.700 -0.068 0.000 0.787 59 K N -0.493 119.767 120.400 -0.234 0.000 2.103 59 K HA -0.026 4.292 4.320 -0.003 0.000 0.204 59 K C 2.170 178.473 176.600 -0.494 0.000 1.052 59 K CA 0.966 56.951 56.287 -0.503 0.000 0.945 59 K CB -0.619 31.340 32.500 -0.902 0.000 0.722 59 K HN 0.013 nan 8.250 nan 0.000 0.443 60 V N 2.267 122.050 119.914 -0.219 0.000 2.427 60 V HA -0.214 3.905 4.120 -0.003 0.000 0.248 60 V C 2.075 178.175 176.094 0.009 0.000 1.051 60 V CA 1.600 63.907 62.300 0.011 0.000 1.048 60 V CB -0.347 31.503 31.823 0.045 0.000 0.666 60 V HN 0.279 nan 8.190 nan 0.000 0.456 61 K N 0.389 120.770 120.400 -0.033 0.000 2.097 61 K HA -0.095 4.224 4.320 -0.003 0.000 0.205 61 K C 2.288 178.883 176.600 -0.007 0.000 1.050 61 K CA 1.498 57.774 56.287 -0.019 0.000 0.938 61 K CB -0.373 32.109 32.500 -0.029 0.000 0.718 61 K HN 0.475 nan 8.250 nan 0.000 0.442 62 A N 0.962 123.770 122.820 -0.019 0.000 1.897 62 A HA -0.189 4.129 4.320 -0.003 0.000 0.215 62 A C 1.986 179.605 177.584 0.059 0.000 1.181 62 A CA 1.563 53.600 52.037 0.001 0.000 0.620 62 A CB -0.659 18.318 19.000 -0.039 0.000 0.821 62 A HN 0.318 nan 8.150 nan 0.000 0.443 63 H N -0.337 118.735 119.070 0.004 0.000 2.357 63 H HA 0.013 4.568 4.556 -0.002 0.000 0.301 63 H C 2.204 177.596 175.328 0.108 0.000 1.082 63 H CA 1.689 57.809 56.048 0.119 0.000 1.342 63 H CB -0.527 29.410 29.762 0.292 0.000 1.389 63 H HN 0.353 nan 8.280 nan 0.000 0.511 64 G N 0.691 109.516 108.800 0.042 0.000 2.442 64 G HA2 -0.355 3.603 3.960 -0.003 0.000 0.219 64 G HA3 -0.355 3.603 3.960 -0.003 0.000 0.219 64 G C 1.635 176.522 174.900 -0.022 0.000 1.141 64 G CA 1.179 46.274 45.100 -0.009 0.000 0.763 64 G HN 0.619 nan 8.290 nan 0.000 0.554 65 K N 0.373 120.768 120.400 -0.008 0.000 2.155 65 K HA 0.097 4.415 4.320 -0.003 0.000 0.203 65 K C 2.237 178.851 176.600 0.023 0.000 1.052 65 K CA 1.277 57.573 56.287 0.014 0.000 0.948 65 K CB -0.215 32.294 32.500 0.016 0.000 0.728 65 K HN 0.259 nan 8.250 nan 0.000 0.448 66 K N 1.122 121.512 120.400 -0.017 0.000 2.002 66 K HA -0.103 4.216 4.320 -0.003 0.000 0.209 66 K C 2.033 178.629 176.600 -0.006 0.000 1.048 66 K CA 1.595 57.871 56.287 -0.018 0.000 0.930 66 K CB -0.098 32.362 32.500 -0.065 0.000 0.714 66 K HN 0.058 nan 8.250 nan 0.000 0.438 67 V N 1.931 121.790 119.914 -0.092 0.000 2.287 67 V HA -0.267 3.851 4.120 -0.003 0.000 0.248 67 V C 2.335 178.506 176.094 0.128 0.000 1.053 67 V CA 1.482 63.790 62.300 0.013 0.000 1.027 67 V CB -0.346 31.456 31.823 -0.036 0.000 0.646 67 V HN 0.435 nan 8.190 nan 0.000 0.447 68 L N 0.237 121.527 121.223 0.111 0.000 2.376 68 L HA -0.016 4.323 4.340 -0.003 0.000 0.219 68 L C 2.353 179.417 176.870 0.322 0.000 1.133 68 L CA 1.578 56.550 54.840 0.220 0.000 0.816 68 L CB -1.078 41.066 42.059 0.141 0.000 0.933 68 L HN 0.483 nan 8.230 nan 0.000 0.449 69 G N -0.622 108.307 108.800 0.215 0.000 2.404 69 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.215 69 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.215 69 G C 1.699 176.731 174.900 0.220 0.000 1.174 69 G CA 0.708 45.928 45.100 0.201 0.000 0.780 69 G HN 0.474 nan 8.290 nan 0.000 0.537 70 A N 0.261 123.216 122.820 0.225 0.000 1.933 70 A HA 0.087 4.406 4.320 -0.003 0.000 0.218 70 A C 2.168 179.960 177.584 0.346 0.000 1.175 70 A CA 1.485 53.670 52.037 0.246 0.000 0.628 70 A CB -0.520 18.650 19.000 0.283 0.000 0.814 70 A HN 0.419 nan 8.150 nan 0.000 0.444 71 F N 1.126 121.213 119.950 0.229 0.000 2.113 71 F HA -0.147 4.379 4.527 -0.002 0.000 0.297 71 F C 2.539 178.402 175.800 0.105 0.000 1.103 71 F CA 1.854 59.980 58.000 0.210 0.000 1.248 71 F CB -0.169 38.906 39.000 0.126 0.000 0.999 71 F HN 0.202 nan 8.300 nan 0.000 0.475 72 S N 0.410 116.338 115.700 0.380 0.000 2.370 72 S HA -0.238 4.230 4.470 -0.003 0.000 0.226 72 S C 1.480 176.096 174.600 0.027 0.000 1.033 72 S CA 1.637 59.988 58.200 0.251 0.000 1.011 72 S CB -0.555 62.948 63.200 0.505 0.000 0.852 72 S HN 0.461 nan 8.310 nan 0.000 0.457 73 D N 1.163 121.596 120.400 0.055 0.000 2.123 73 D HA -0.044 4.595 4.640 -0.003 0.000 0.196 73 D C 2.158 178.416 176.300 -0.070 0.000 0.992 73 D CA 1.268 55.270 54.000 0.003 0.000 0.833 73 D CB -0.891 39.909 40.800 -0.000 0.000 0.954 73 D HN 0.460 nan 8.370 nan 0.000 0.455 74 G N 0.556 109.257 108.800 -0.165 0.000 2.450 74 G HA2 -0.195 3.764 3.960 -0.003 0.000 0.220 74 G HA3 -0.195 3.764 3.960 -0.003 0.000 0.220 74 G C 1.537 176.280 174.900 -0.262 0.000 1.130 74 G CA 0.110 45.082 45.100 -0.213 0.000 0.760 74 G HN 0.268 nan 8.290 nan 0.000 0.557 75 L N 0.408 121.397 121.223 -0.389 0.000 2.456 75 L HA 0.039 4.377 4.340 -0.003 0.000 0.224 75 L C 2.830 179.504 176.870 -0.326 0.000 1.148 75 L CA 0.871 55.447 54.840 -0.439 0.000 0.825 75 L CB -0.207 41.465 42.059 -0.645 0.000 0.937 75 L HN 0.372 nan 8.230 nan 0.000 0.450 76 A N -1.818 120.799 122.820 -0.338 0.000 2.303 76 A HA 0.033 4.351 4.320 -0.003 0.000 0.217 76 A C 0.549 177.650 177.584 -0.804 0.000 1.205 76 A CA 0.067 51.806 52.037 -0.496 0.000 0.875 76 A CB -0.280 18.415 19.000 -0.509 0.000 0.910 76 A HN 0.495 nan 8.150 nan 0.000 0.501 77 H N -1.210 117.760 119.070 -0.166 0.000 2.676 77 H HA 0.283 4.838 4.556 -0.003 0.000 0.238 77 H C 0.629 175.868 175.328 -0.148 0.000 1.276 77 H CA -0.492 55.464 56.048 -0.152 0.000 0.983 77 H CB 0.478 30.134 29.762 -0.176 0.000 2.000 77 H HN 0.171 nan 8.280 nan 0.000 0.584 78 L N 0.646 121.798 121.223 -0.119 0.000 2.447 78 L HA -0.131 4.207 4.340 -0.003 0.000 0.225 78 L C 1.304 178.124 176.870 -0.083 0.000 1.148 78 L CA 1.501 56.266 54.840 -0.126 0.000 0.808 78 L CB -0.178 41.780 42.059 -0.168 0.000 0.928 78 L HN 0.448 nan 8.230 nan 0.000 0.448 79 D N -1.413 118.952 120.400 -0.058 0.000 2.271 79 D HA -0.020 4.619 4.640 -0.003 0.000 0.206 79 D C 0.573 176.853 176.300 -0.033 0.000 0.967 79 D CA 0.487 54.462 54.000 -0.042 0.000 0.867 79 D CB 0.240 41.021 40.800 -0.032 0.000 0.960 79 D HN 0.194 nan 8.370 nan 0.000 0.509 80 N N 0.100 118.785 118.700 -0.024 0.000 2.711 80 N HA 0.137 4.875 4.740 -0.003 0.000 0.263 80 N C 0.440 175.916 175.510 -0.057 0.000 1.667 80 N CA -0.033 52.991 53.050 -0.044 0.000 0.785 80 N CB 0.110 38.569 38.487 -0.047 0.000 1.231 80 N HN -0.081 nan 8.380 nan 0.000 0.503 81 L N 0.603 121.806 121.223 -0.034 0.000 2.044 81 L HA -0.035 4.303 4.340 -0.003 0.000 0.205 81 L C 2.056 178.951 176.870 0.043 0.000 1.075 81 L CA 0.906 55.773 54.840 0.046 0.000 0.747 81 L CB -0.173 41.932 42.059 0.077 0.000 0.903 81 L HN 0.351 nan 8.230 nan 0.000 0.435 82 K N 0.290 120.629 120.400 -0.102 0.000 2.044 82 K HA -0.156 4.163 4.320 -0.003 0.000 0.210 82 K C 2.122 178.584 176.600 -0.230 0.000 1.049 82 K CA 1.565 57.642 56.287 -0.350 0.000 0.927 82 K CB -0.669 31.514 32.500 -0.529 0.000 0.713 82 K HN 0.411 nan 8.250 nan 0.000 0.443 83 G N 1.190 109.905 108.800 -0.142 0.000 2.433 83 G HA2 -0.259 3.700 3.960 -0.003 0.000 0.216 83 G HA3 -0.259 3.700 3.960 -0.003 0.000 0.216 83 G C 1.546 176.377 174.900 -0.116 0.000 1.186 83 G CA 1.455 46.499 45.100 -0.094 0.000 0.779 83 G HN 0.232 nan 8.290 nan 0.000 0.543 84 T N 0.781 115.215 114.554 -0.201 0.000 2.720 84 T HA -0.099 4.250 4.350 -0.003 0.000 0.268 84 T C 1.844 176.301 174.700 -0.404 0.000 1.037 84 T CA 1.081 62.947 62.100 -0.390 0.000 1.144 84 T CB -0.318 68.215 68.868 -0.559 0.000 0.864 84 T HN 0.274 nan 8.240 nan 0.000 0.444 85 F N 0.644 120.561 119.950 -0.054 0.000 2.765 85 F HA 0.431 4.957 4.527 -0.002 0.000 0.302 85 F C 2.200 178.046 175.800 0.077 0.000 1.111 85 F CA -0.384 57.607 58.000 -0.015 0.000 1.359 85 F CB -0.215 38.751 39.000 -0.058 0.000 1.097 85 F HN 0.102 nan 8.300 nan 0.000 0.577 86 A N 0.579 123.560 122.820 0.270 0.000 1.865 86 A HA -0.259 4.060 4.320 -0.003 0.000 0.217 86 A C 2.362 180.037 177.584 0.150 0.000 1.191 86 A CA 2.605 54.829 52.037 0.313 0.000 0.623 86 A CB -1.321 17.841 19.000 0.271 0.000 0.826 86 A HN 0.394 nan 8.150 nan 0.000 0.444 87 T N -2.046 112.568 114.554 0.100 0.000 2.867 87 T HA -0.079 4.269 4.350 -0.003 0.000 0.268 87 T C 1.685 176.447 174.700 0.103 0.000 1.057 87 T CA 1.370 63.512 62.100 0.070 0.000 1.136 87 T CB -0.334 68.558 68.868 0.041 0.000 0.874 87 T HN 0.096 nan 8.240 nan 0.000 0.466 88 L N 1.563 122.883 121.223 0.161 0.000 2.056 88 L HA 0.091 4.430 4.340 -0.003 0.000 0.207 88 L C 2.945 179.964 176.870 0.249 0.000 1.078 88 L CA 1.451 56.437 54.840 0.243 0.000 0.749 88 L CB -1.327 40.908 42.059 0.292 0.000 0.901 88 L HN 0.404 nan 8.230 nan 0.000 0.433 89 S N -0.558 115.239 115.700 0.161 0.000 2.353 89 S HA -0.238 4.230 4.470 -0.003 0.000 0.222 89 S C 1.846 176.461 174.600 0.024 0.000 1.035 89 S CA 1.725 59.998 58.200 0.122 0.000 1.025 89 S CB -0.194 63.083 63.200 0.128 0.000 0.902 89 S HN 0.583 nan 8.310 nan 0.000 0.440 90 E N 0.385 120.583 120.200 -0.004 0.000 2.118 90 E HA -0.146 4.203 4.350 -0.003 0.000 0.195 90 E C 2.090 178.654 176.600 -0.060 0.000 0.992 90 E CA 1.253 57.619 56.400 -0.058 0.000 0.804 90 E CB -0.304 29.378 29.700 -0.030 0.000 0.741 90 E HN 0.420 nan 8.360 nan 0.000 0.458 91 L N 0.540 121.769 121.223 0.011 0.000 1.994 91 L HA -0.177 4.161 4.340 -0.003 0.000 0.208 91 L C 2.023 178.845 176.870 -0.080 0.000 1.071 91 L CA 1.986 56.812 54.840 -0.023 0.000 0.745 91 L CB -0.355 41.717 42.059 0.022 0.000 0.892 91 L HN 0.072 nan 8.230 nan 0.000 0.431 92 H N -2.026 117.022 119.070 -0.036 0.000 2.387 92 H HA -0.202 4.352 4.556 -0.003 0.000 0.299 92 H C 2.374 177.628 175.328 -0.123 0.000 1.099 92 H CA 1.862 57.936 56.048 0.043 0.000 1.315 92 H CB -0.668 29.311 29.762 0.361 0.000 1.380 92 H HN 0.576 nan 8.280 nan 0.000 0.513 93 C N 0.502 119.571 119.300 -0.386 0.000 2.610 93 C HA -0.106 4.353 4.460 -0.003 0.000 0.285 93 C C 2.290 177.085 174.990 -0.325 0.000 1.267 93 C CA 1.209 59.772 59.018 -0.759 0.000 1.716 93 C CB -0.534 26.428 27.740 -1.295 0.000 2.117 93 C HN 0.550 nan 8.230 nan 0.000 0.481 94 D N 0.082 120.334 120.400 -0.248 0.000 2.183 94 D HA -0.039 4.600 4.640 -0.003 0.000 0.203 94 D C 2.097 178.232 176.300 -0.276 0.000 0.969 94 D CA 1.235 55.148 54.000 -0.144 0.000 0.842 94 D CB -0.216 40.571 40.800 -0.023 0.000 0.957 94 D HN 0.466 nan 8.370 nan 0.000 0.484 95 K N -0.386 119.807 120.400 -0.345 0.000 2.240 95 K HA 0.269 4.588 4.320 -0.003 0.000 0.202 95 K C 2.077 178.321 176.600 -0.593 0.000 1.053 95 K CA 0.132 56.194 56.287 -0.375 0.000 0.973 95 K CB 0.147 32.533 32.500 -0.190 0.000 0.924 95 K HN -0.010 nan 8.250 nan 0.000 0.477 96 L N 0.169 121.116 121.223 -0.460 0.000 2.270 96 L HA 0.047 4.386 4.340 -0.003 0.000 0.210 96 L C -0.272 176.477 176.870 -0.201 0.000 1.104 96 L CA 0.304 54.958 54.840 -0.310 0.000 0.804 96 L CB -0.569 41.312 42.059 -0.296 0.000 0.937 96 L HN 0.426 nan 8.230 nan 0.000 0.450 97 H N -0.927 118.162 119.070 0.032 0.000 2.756 97 H HA -0.097 4.457 4.556 -0.002 0.000 0.315 97 H C -0.346 175.088 175.328 0.177 0.000 1.210 97 H CA 0.073 56.181 56.048 0.100 0.000 1.150 97 H CB -2.212 27.606 29.762 0.093 0.000 1.463 97 H HN 0.093 nan 8.280 nan 0.000 0.427 98 V N 1.746 121.762 119.914 0.171 0.000 2.368 98 V HA 0.028 4.147 4.120 -0.003 0.000 0.266 98 V C 0.995 177.084 176.094 -0.009 0.000 1.045 98 V CA -0.489 61.747 62.300 -0.108 0.000 0.899 98 V CB 1.622 33.246 31.823 -0.332 0.000 1.006 98 V HN 0.338 nan 8.190 nan 0.000 0.470 99 D N 8.019 128.415 120.400 -0.006 0.000 2.487 99 D HA 0.059 4.697 4.640 -0.003 0.000 0.243 99 D C -1.466 174.550 176.300 -0.474 0.000 1.154 99 D CA -1.598 52.329 54.000 -0.123 0.000 0.876 99 D CB 1.769 42.577 40.800 0.012 0.000 1.161 99 D HN 0.231 nan 8.370 nan 0.000 0.478 100 P HA -0.135 nan 4.420 nan 0.000 0.223 100 P C 0.934 177.942 177.300 -0.486 0.000 1.144 100 P CA 0.759 63.413 63.100 -0.744 0.000 0.783 100 P CB 0.276 31.679 31.700 -0.495 0.000 0.771 101 E N 0.494 120.514 120.200 -0.300 0.000 2.153 101 E HA -0.200 4.149 4.350 -0.003 0.000 0.194 101 E C 1.584 178.079 176.600 -0.174 0.000 0.988 101 E CA 1.477 57.781 56.400 -0.159 0.000 0.811 101 E CB -1.151 28.506 29.700 -0.071 0.000 0.746 101 E HN 0.264 nan 8.360 nan 0.000 0.466 102 N N -1.056 117.476 118.700 -0.280 0.000 2.137 102 N HA -0.170 4.569 4.740 -0.003 0.000 0.190 102 N C 1.236 176.641 175.510 -0.175 0.000 1.017 102 N CA 1.514 54.419 53.050 -0.242 0.000 0.859 102 N CB -0.247 38.028 38.487 -0.354 0.000 1.002 102 N HN 0.177 nan 8.380 nan 0.000 0.428 103 F N 1.128 121.037 119.950 -0.069 0.000 2.234 103 F HA -0.013 4.513 4.527 -0.001 0.000 0.299 103 F C 2.143 177.907 175.800 -0.060 0.000 1.087 103 F CA 0.737 58.689 58.000 -0.080 0.000 1.340 103 F CB -0.511 38.414 39.000 -0.125 0.000 1.031 103 F HN 0.027 nan 8.300 nan 0.000 0.500 104 R N 0.481 121.017 120.500 0.060 0.000 2.090 104 R HA -0.002 4.337 4.340 -0.003 0.000 0.228 104 R C 2.184 178.479 176.300 -0.007 0.000 1.110 104 R CA 0.991 57.110 56.100 0.032 0.000 0.973 104 R CB -1.045 29.259 30.300 0.007 0.000 0.869 104 R HN 0.334 nan 8.270 nan 0.000 0.440 105 L N 1.009 122.188 121.223 -0.074 0.000 2.017 105 L HA -0.185 4.153 4.340 -0.003 0.000 0.208 105 L C 2.557 179.407 176.870 -0.033 0.000 1.073 105 L CA 0.913 55.652 54.840 -0.168 0.000 0.745 105 L CB -0.489 41.355 42.059 -0.359 0.000 0.894 105 L HN 0.125 nan 8.230 nan 0.000 0.432 106 L N 0.212 121.444 121.223 0.014 0.000 2.079 106 L HA -0.112 4.227 4.340 -0.003 0.000 0.210 106 L C 2.346 179.233 176.870 0.029 0.000 1.081 106 L CA 2.068 56.935 54.840 0.045 0.000 0.752 106 L CB -0.956 41.148 42.059 0.075 0.000 0.896 106 L HN 0.160 nan 8.230 nan 0.000 0.433 107 G N -0.848 107.981 108.800 0.048 0.000 2.440 107 G HA2 -0.325 3.634 3.960 -0.003 0.000 0.218 107 G HA3 -0.325 3.634 3.960 -0.003 0.000 0.218 107 G C 1.447 176.387 174.900 0.066 0.000 1.154 107 G CA 0.889 46.026 45.100 0.062 0.000 0.767 107 G HN 0.441 nan 8.290 nan 0.000 0.552 108 N N 0.279 119.019 118.700 0.066 0.000 2.120 108 N HA -0.090 4.649 4.740 -0.003 0.000 0.188 108 N C 2.360 177.918 175.510 0.080 0.000 1.024 108 N CA 1.055 54.155 53.050 0.084 0.000 0.852 108 N CB -0.588 37.946 38.487 0.078 0.000 1.003 108 N HN 0.189 nan 8.380 nan 0.000 0.424 109 V N 1.428 121.389 119.914 0.079 0.000 2.261 109 V HA -0.197 3.921 4.120 -0.003 0.000 0.246 109 V C 2.396 178.485 176.094 -0.009 0.000 1.047 109 V CA 1.188 63.522 62.300 0.056 0.000 1.015 109 V CB -0.631 31.237 31.823 0.075 0.000 0.642 109 V HN 0.215 nan 8.190 nan 0.000 0.446 110 L N 0.138 121.343 121.223 -0.030 0.000 2.013 110 L HA -0.172 4.166 4.340 -0.003 0.000 0.212 110 L C 2.359 179.175 176.870 -0.090 0.000 1.073 110 L CA 2.008 56.796 54.840 -0.086 0.000 0.753 110 L CB -0.615 41.363 42.059 -0.136 0.000 0.890 110 L HN 0.141 nan 8.230 nan 0.000 0.432 111 V N -1.190 118.717 119.914 -0.012 0.000 2.392 111 V HA -0.359 3.759 4.120 -0.003 0.000 0.249 111 V C 2.617 178.652 176.094 -0.099 0.000 1.059 111 V CA 1.877 64.182 62.300 0.009 0.000 1.051 111 V CB -0.835 31.108 31.823 0.200 0.000 0.658 111 V HN 0.674 nan 8.190 nan 0.000 0.455 112 C N -0.972 118.307 119.300 -0.035 0.000 2.440 112 C HA -0.076 4.382 4.460 -0.003 0.000 0.278 112 C C 2.741 177.687 174.990 -0.073 0.000 1.295 112 C CA 0.639 59.638 59.018 -0.031 0.000 1.738 112 C CB -0.729 27.011 27.740 -0.001 0.000 1.987 112 C HN 0.438 nan 8.230 nan 0.000 0.492 113 V N 1.143 120.991 119.914 -0.110 0.000 2.343 113 V HA -0.214 3.904 4.120 -0.003 0.000 0.247 113 V C 2.299 178.262 176.094 -0.218 0.000 1.051 113 V CA 1.879 64.102 62.300 -0.128 0.000 1.036 113 V CB -0.547 31.157 31.823 -0.199 0.000 0.654 113 V HN 0.561 nan 8.190 nan 0.000 0.451 114 L N -0.171 120.830 121.223 -0.370 0.000 2.141 114 L HA -0.099 4.239 4.340 -0.003 0.000 0.209 114 L C 2.630 179.186 176.870 -0.524 0.000 1.094 114 L CA 1.307 55.864 54.840 -0.472 0.000 0.763 114 L CB -0.738 40.806 42.059 -0.860 0.000 0.908 114 L HN 0.356 nan 8.230 nan 0.000 0.437 115 A N -1.064 121.401 122.820 -0.591 0.000 1.897 115 A HA -0.226 4.092 4.320 -0.003 0.000 0.215 115 A C 2.241 179.847 177.584 0.037 0.000 1.181 115 A CA 1.181 53.080 52.037 -0.229 0.000 0.620 115 A CB -0.848 18.147 19.000 -0.007 0.000 0.821 115 A HN 0.450 nan 8.150 nan 0.000 0.443 116 H N -1.089 117.957 119.070 -0.040 0.000 2.319 116 H HA -0.201 4.354 4.556 -0.002 0.000 0.297 116 H C 2.039 177.370 175.328 0.005 0.000 1.097 116 H CA 2.131 58.192 56.048 0.023 0.000 1.285 116 H CB -0.136 29.676 29.762 0.084 0.000 1.368 116 H HN 0.716 nan 8.280 nan 0.000 0.495 117 H N -1.385 117.517 119.070 -0.279 0.000 2.333 117 H HA -0.090 4.464 4.556 -0.003 0.000 0.302 117 H C 1.759 176.739 175.328 -0.580 0.000 1.075 117 H CA 1.133 56.883 56.048 -0.496 0.000 1.348 117 H CB -0.037 29.376 29.762 -0.582 0.000 1.393 117 H HN 0.336 nan 8.280 nan 0.000 0.509 118 F N 0.588 120.531 119.950 -0.013 0.000 2.776 118 F HA 0.144 4.670 4.527 -0.003 0.000 0.300 118 F C 1.916 177.739 175.800 0.039 0.000 1.116 118 F CA 0.356 58.367 58.000 0.018 0.000 1.375 118 F CB 0.140 39.182 39.000 0.071 0.000 1.109 118 F HN 0.247 nan 8.300 nan 0.000 0.585 119 G N 1.915 110.796 108.800 0.135 0.000 2.652 119 G HA2 -0.476 3.483 3.960 -0.003 0.000 0.318 119 G HA3 -0.476 3.483 3.960 -0.003 0.000 0.318 119 G C 1.499 176.514 174.900 0.190 0.000 1.295 119 G CA 0.772 45.943 45.100 0.117 0.000 0.999 119 G HN 0.327 nan 8.290 nan 0.000 0.548 120 K N 1.611 122.094 120.400 0.138 0.000 2.281 120 K HA -0.089 4.230 4.320 -0.003 0.000 0.203 120 K C 2.039 178.730 176.600 0.151 0.000 1.046 120 K CA 2.427 58.791 56.287 0.128 0.000 0.938 120 K CB -0.390 32.160 32.500 0.083 0.000 0.737 120 K HN 0.752 nan 8.250 nan 0.000 0.458 121 E N -0.303 120.018 120.200 0.200 0.000 2.268 121 E HA -0.100 4.249 4.350 -0.003 0.000 0.195 121 E C -0.322 176.401 176.600 0.204 0.000 0.995 121 E CA 0.177 56.694 56.400 0.196 0.000 0.836 121 E CB -0.050 29.810 29.700 0.266 0.000 0.763 121 E HN 0.276 nan 8.360 nan 0.000 0.491 122 F N 2.428 122.436 119.950 0.097 0.000 2.605 122 F HA 0.073 4.598 4.527 -0.002 0.000 0.352 122 F C 0.217 176.057 175.800 0.066 0.000 1.236 122 F CA -0.381 57.658 58.000 0.065 0.000 1.267 122 F CB -0.290 38.768 39.000 0.097 0.000 1.632 122 F HN -0.214 nan 8.300 nan 0.000 0.639 123 T N 2.263 116.763 114.554 -0.091 0.000 2.856 123 T HA 0.173 4.522 4.350 -0.003 0.000 0.306 123 T C -1.569 173.024 174.700 -0.178 0.000 1.062 123 T CA -1.424 60.624 62.100 -0.086 0.000 1.083 123 T CB 1.144 69.983 68.868 -0.049 0.000 0.984 123 T HN 0.195 nan 8.240 nan 0.000 0.542 124 P HA -0.109 nan 4.420 nan 0.000 0.217 124 P C -1.262 175.973 177.300 -0.107 0.000 1.162 124 P CA 1.626 64.679 63.100 -0.077 0.000 0.901 124 P CB -1.109 30.575 31.700 -0.026 0.000 0.793 125 P HA -0.024 nan 4.420 nan 0.000 0.225 125 P C 1.600 178.829 177.300 -0.119 0.000 1.156 125 P CA 0.875 63.925 63.100 -0.083 0.000 0.787 125 P CB -0.327 31.339 31.700 -0.056 0.000 0.802 126 V N 0.405 120.206 119.914 -0.189 0.000 2.453 126 V HA -0.185 3.933 4.120 -0.003 0.000 0.247 126 V C 2.890 178.813 176.094 -0.285 0.000 1.048 126 V CA 1.636 63.814 62.300 -0.204 0.000 1.049 126 V CB -1.036 30.669 31.823 -0.196 0.000 0.672 126 V HN 0.164 nan 8.190 nan 0.000 0.457 127 Q N 0.078 119.548 119.800 -0.550 0.000 2.119 127 Q HA -0.196 4.143 4.340 -0.003 0.000 0.201 127 Q C 2.233 178.204 176.000 -0.048 0.000 0.972 127 Q CA 1.860 57.395 55.803 -0.446 0.000 0.847 127 Q CB -0.208 28.302 28.738 -0.381 0.000 0.903 127 Q HN 0.621 nan 8.270 nan 0.000 0.433 128 A N 0.802 123.589 122.820 -0.056 0.000 1.933 128 A HA -0.125 4.193 4.320 -0.003 0.000 0.218 128 A C 2.252 179.834 177.584 -0.004 0.000 1.175 128 A CA 1.712 53.744 52.037 -0.008 0.000 0.628 128 A CB -0.834 18.154 19.000 -0.021 0.000 0.814 128 A HN 0.559 nan 8.150 nan 0.000 0.444 129 A N -1.577 121.220 122.820 -0.038 0.000 1.873 129 A HA -0.029 4.289 4.320 -0.003 0.000 0.215 129 A C 2.087 179.608 177.584 -0.105 0.000 1.186 129 A CA 1.456 53.434 52.037 -0.098 0.000 0.616 129 A CB -0.786 18.121 19.000 -0.154 0.000 0.823 129 A HN 0.543 nan 8.150 nan 0.000 0.442 130 Y N 0.424 120.741 120.300 0.030 0.000 2.224 130 Y HA -0.219 4.330 4.550 -0.003 0.000 0.289 130 Y C 2.865 178.836 175.900 0.119 0.000 1.146 130 Y CA 1.782 59.958 58.100 0.125 0.000 1.182 130 Y CB -0.120 38.512 38.460 0.287 0.000 0.983 130 Y HN 0.321 nan 8.280 nan 0.000 0.524 131 Q N 0.463 120.394 119.800 0.219 0.000 2.096 131 Q HA -0.217 4.121 4.340 -0.003 0.000 0.204 131 Q C 2.075 178.134 176.000 0.098 0.000 0.982 131 Q CA 1.549 57.445 55.803 0.156 0.000 0.850 131 Q CB -0.369 28.439 28.738 0.117 0.000 0.901 131 Q HN 0.495 nan 8.270 nan 0.000 0.422 132 K N -0.062 120.369 120.400 0.052 0.000 2.097 132 K HA -0.089 4.230 4.320 -0.003 0.000 0.206 132 K C 2.220 178.819 176.600 -0.002 0.000 1.049 132 K CA 1.099 57.396 56.287 0.016 0.000 0.933 132 K CB -0.036 32.455 32.500 -0.015 0.000 0.717 132 K HN -0.026 nan 8.250 nan 0.000 0.442 133 V N 1.079 120.983 119.914 -0.017 0.000 2.270 133 V HA -0.226 3.893 4.120 -0.003 0.000 0.245 133 V C 2.318 178.439 176.094 0.045 0.000 1.043 133 V CA 1.916 64.186 62.300 -0.049 0.000 1.014 133 V CB -0.435 31.296 31.823 -0.154 0.000 0.645 133 V HN 0.286 nan 8.190 nan 0.000 0.447 134 V N -0.452 119.562 119.914 0.166 0.000 2.490 134 V HA -0.128 3.990 4.120 -0.003 0.000 0.250 134 V C 2.402 178.560 176.094 0.107 0.000 1.061 134 V CA 1.987 64.416 62.300 0.215 0.000 1.064 134 V CB -1.149 30.819 31.823 0.242 0.000 0.670 134 V HN 0.380 nan 8.190 nan 0.000 0.461 135 A N 1.260 124.124 122.820 0.073 0.000 1.898 135 A HA 0.099 4.418 4.320 -0.003 0.000 0.216 135 A C 2.419 180.009 177.584 0.011 0.000 1.181 135 A CA 1.824 53.887 52.037 0.043 0.000 0.620 135 A CB -1.526 17.498 19.000 0.041 0.000 0.819 135 A HN 0.727 nan 8.150 nan 0.000 0.442 136 G N -0.409 108.387 108.800 -0.006 0.000 2.418 136 G HA2 -0.130 3.828 3.960 -0.003 0.000 0.217 136 G HA3 -0.130 3.828 3.960 -0.003 0.000 0.217 136 G C 1.507 176.366 174.900 -0.070 0.000 1.158 136 G CA 1.341 46.421 45.100 -0.033 0.000 0.771 136 G HN 0.321 nan 8.290 nan 0.000 0.545 137 V N 1.605 121.457 119.914 -0.103 0.000 2.295 137 V HA -0.125 3.993 4.120 -0.003 0.000 0.246 137 V C 3.341 179.252 176.094 -0.305 0.000 1.049 137 V CA 2.010 64.151 62.300 -0.265 0.000 1.024 137 V CB -1.004 30.672 31.823 -0.244 0.000 0.648 137 V HN 0.474 nan 8.190 nan 0.000 0.447 138 A N 0.418 123.161 122.820 -0.129 0.000 1.908 138 A HA -0.299 4.020 4.320 -0.003 0.000 0.218 138 A C 2.054 179.619 177.584 -0.031 0.000 1.181 138 A CA 2.462 54.471 52.037 -0.046 0.000 0.627 138 A CB -0.912 18.131 19.000 0.072 0.000 0.818 138 A HN 0.718 nan 8.150 nan 0.000 0.445 139 N N -0.007 118.679 118.700 -0.024 0.000 2.106 139 N HA -0.062 4.677 4.740 -0.003 0.000 0.188 139 N C 2.031 177.556 175.510 0.024 0.000 1.029 139 N CA 1.037 54.094 53.050 0.013 0.000 0.848 139 N CB -0.287 38.206 38.487 0.011 0.000 1.007 139 N HN 0.489 nan 8.380 nan 0.000 0.423 140 A N 1.337 124.129 122.820 -0.045 0.000 1.908 140 A HA -0.113 4.205 4.320 -0.003 0.000 0.218 140 A C 2.102 179.717 177.584 0.052 0.000 1.181 140 A CA 1.188 53.214 52.037 -0.019 0.000 0.627 140 A CB -0.753 18.248 19.000 0.001 0.000 0.818 140 A HN 0.212 nan 8.150 nan 0.000 0.445 141 L N -1.341 119.751 121.223 -0.219 0.000 2.376 141 L HA -0.060 4.279 4.340 -0.003 0.000 0.219 141 L C 2.625 179.534 176.870 0.065 0.000 1.133 141 L CA 0.712 55.345 54.840 -0.344 0.000 0.816 141 L CB -0.147 41.194 42.059 -1.197 0.000 0.933 141 L HN 0.451 nan 8.230 nan 0.000 0.449 142 A N -1.100 121.814 122.820 0.157 0.000 2.220 142 A HA -0.078 4.240 4.320 -0.003 0.000 0.211 142 A C 1.901 179.670 177.584 0.308 0.000 1.176 142 A CA 0.467 52.633 52.037 0.216 0.000 0.834 142 A CB -0.611 18.404 19.000 0.026 0.000 0.868 142 A HN 0.616 nan 8.150 nan 0.000 0.488 143 H N 0.171 119.341 119.070 0.166 0.000 2.390 143 H HA -0.065 4.489 4.556 -0.003 0.000 0.298 143 H C 1.013 176.451 175.328 0.182 0.000 1.106 143 H CA 1.988 58.121 56.048 0.141 0.000 1.297 143 H CB 0.046 29.862 29.762 0.089 0.000 1.375 143 H HN 0.166 nan 8.280 nan 0.000 0.509 144 K N 0.553 120.783 120.400 -0.283 0.000 2.437 144 K HA 0.049 4.368 4.320 -0.003 0.000 0.198 144 K C -0.668 175.975 176.600 0.072 0.000 1.024 144 K CA -0.158 55.991 56.287 -0.230 0.000 1.148 144 K CB -0.088 32.222 32.500 -0.316 0.000 0.860 144 K HN 0.415 nan 8.250 nan 0.000 0.515 145 Y N 1.153 121.480 120.300 0.045 0.000 2.326 145 Y HA 0.047 4.596 4.550 -0.003 0.000 0.333 145 Y C 1.111 177.082 175.900 0.118 0.000 1.240 145 Y CA -0.011 58.133 58.100 0.073 0.000 1.365 145 Y CB 0.687 39.180 38.460 0.055 0.000 1.289 145 Y HN 0.289 nan 8.280 nan 0.000 0.548 146 H N 0.000 119.154 119.070 0.139 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 146 H CA 0.000 56.098 56.048 0.083 0.000 1.023 146 H CB 0.000 29.780 29.762 0.031 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496