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 2wtg_1_A DATA FIRST_RESID 2 DATA SEQUENCE SMNRQEISDL CVKSLEGRMV GTEAQNIENG NAFYRYFFTN FPDLRVYFKG DATA SEQUENCE AEKYTADDVK KSERFDKQGQ RILLACHLLA NVYTNEEVFK GYVRETINRH DATA SEQUENCE RIYKMDPALW MAFFTVFTGY LESVGSLNDQ QKAAWMALGK EFNAESQTHL DATA SEQUENCE KNSNLPHV 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 0.000 174.593 174.600 -0.012 0.000 1.055 2 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 2 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 3 M N 3.857 123.447 119.600 -0.016 0.000 2.216 3 M HA 0.358 4.835 4.480 -0.005 0.000 0.356 3 M C -0.081 176.212 176.300 -0.012 0.000 1.205 3 M CA -0.563 54.723 55.300 -0.022 0.000 1.122 3 M CB 0.905 33.480 32.600 -0.040 0.000 1.571 3 M HN 0.597 nan 8.290 nan 0.000 0.464 4 N N 3.101 121.793 118.700 -0.012 0.000 2.347 4 N HA 0.197 4.934 4.740 -0.005 0.000 0.253 4 N C 0.316 175.836 175.510 0.016 0.000 1.274 4 N CA -0.205 52.842 53.050 -0.006 0.000 0.941 4 N CB 0.545 39.023 38.487 -0.015 0.000 1.200 4 N HN 0.536 nan 8.380 nan 0.000 0.514 5 R N -1.039 119.472 120.500 0.017 0.000 2.096 5 R HA -0.153 4.184 4.340 -0.005 0.000 0.235 5 R C 1.731 178.081 176.300 0.083 0.000 1.127 5 R CA 1.341 57.488 56.100 0.078 0.000 0.968 5 R CB -0.337 29.904 30.300 -0.099 0.000 0.861 5 R HN 0.636 nan 8.270 nan 0.000 0.440 6 Q N 1.305 121.112 119.800 0.012 0.000 2.084 6 Q HA -0.201 4.136 4.340 -0.005 0.000 0.202 6 Q C 1.829 177.817 176.000 -0.021 0.000 0.978 6 Q CA 1.844 57.645 55.803 -0.003 0.000 0.844 6 Q CB -0.051 28.679 28.738 -0.014 0.000 0.898 6 Q HN 0.371 nan 8.270 nan 0.000 0.426 7 E N -0.662 119.521 120.200 -0.029 0.000 2.072 7 E HA -0.161 4.186 4.350 -0.005 0.000 0.191 7 E C 1.909 178.449 176.600 -0.100 0.000 0.985 7 E CA 1.118 57.487 56.400 -0.053 0.000 0.801 7 E CB -0.164 29.509 29.700 -0.045 0.000 0.750 7 E HN 0.489 nan 8.360 nan 0.000 0.452 8 I N 0.489 120.987 120.570 -0.119 0.000 2.179 8 I HA -0.279 3.888 4.170 -0.005 0.000 0.242 8 I C 2.716 178.623 176.117 -0.349 0.000 1.088 8 I CA 1.168 62.303 61.300 -0.275 0.000 1.357 8 I CB -0.366 37.405 38.000 -0.382 0.000 1.051 8 I HN 0.148 nan 8.210 nan 0.000 0.409 9 S N 0.602 116.186 115.700 -0.195 0.000 2.359 9 S HA -0.245 4.222 4.470 -0.005 0.000 0.224 9 S C 1.755 176.268 174.600 -0.146 0.000 1.035 9 S CA 2.016 60.123 58.200 -0.156 0.000 1.018 9 S CB -0.347 62.849 63.200 -0.007 0.000 0.876 9 S HN 0.373 nan 8.310 nan 0.000 0.448 10 D N 1.170 121.511 120.400 -0.098 0.000 2.123 10 D HA -0.080 4.556 4.640 -0.005 0.000 0.196 10 D C 1.986 178.232 176.300 -0.091 0.000 0.992 10 D CA 1.098 55.056 54.000 -0.071 0.000 0.833 10 D CB -0.501 40.270 40.800 -0.049 0.000 0.954 10 D HN 0.393 nan 8.370 nan 0.000 0.455 11 L N 0.169 121.311 121.223 -0.135 0.000 2.027 11 L HA -0.165 4.172 4.340 -0.005 0.000 0.206 11 L C 2.706 179.470 176.870 -0.177 0.000 1.074 11 L CA 0.856 55.616 54.840 -0.133 0.000 0.745 11 L CB -0.309 41.661 42.059 -0.149 0.000 0.898 11 L HN 0.119 nan 8.230 nan 0.000 0.433 12 C N -1.171 117.898 119.300 -0.385 0.000 2.429 12 C HA -0.122 4.335 4.460 -0.005 0.000 0.277 12 C C 2.809 177.722 174.990 -0.129 0.000 1.262 12 C CA 0.367 59.033 59.018 -0.587 0.000 1.733 12 C CB -0.572 26.440 27.740 -1.214 0.000 2.010 12 C HN 0.343 nan 8.230 nan 0.000 0.483 13 V N 1.287 121.144 119.914 -0.094 0.000 2.295 13 V HA -0.212 3.905 4.120 -0.005 0.000 0.246 13 V C 2.567 178.698 176.094 0.062 0.000 1.049 13 V CA 2.216 64.531 62.300 0.025 0.000 1.024 13 V CB -0.629 31.209 31.823 0.024 0.000 0.648 13 V HN 0.453 nan 8.190 nan 0.000 0.447 14 K N 1.477 121.894 120.400 0.028 0.000 2.103 14 K HA -0.175 4.142 4.320 -0.005 0.000 0.207 14 K C 2.311 178.950 176.600 0.065 0.000 1.048 14 K CA 1.942 58.253 56.287 0.040 0.000 0.930 14 K CB -0.688 31.820 32.500 0.014 0.000 0.716 14 K HN 0.613 nan 8.250 nan 0.000 0.444 15 S N -0.274 115.485 115.700 0.099 0.000 2.442 15 S HA -0.084 4.383 4.470 -0.005 0.000 0.236 15 S C 1.599 176.270 174.600 0.118 0.000 1.007 15 S CA 0.994 59.277 58.200 0.137 0.000 0.965 15 S CB -0.330 63.052 63.200 0.303 0.000 0.773 15 S HN 0.345 nan 8.310 nan 0.000 0.504 16 L N 1.428 122.736 121.223 0.141 0.000 2.640 16 L HA 0.231 4.568 4.340 -0.005 0.000 0.230 16 L C 2.445 179.415 176.870 0.166 0.000 1.123 16 L CA 0.416 55.320 54.840 0.106 0.000 0.900 16 L CB -0.331 41.698 42.059 -0.051 0.000 1.146 16 L HN 0.514 nan 8.230 nan 0.000 0.484 17 E N 0.631 120.908 120.200 0.128 0.000 2.209 17 E HA -0.167 4.180 4.350 -0.005 0.000 0.196 17 E C 1.849 178.509 176.600 0.100 0.000 0.993 17 E CA 1.332 57.805 56.400 0.122 0.000 0.819 17 E CB -0.231 29.515 29.700 0.078 0.000 0.745 17 E HN 0.364 nan 8.360 nan 0.000 0.477 18 G N 0.392 109.232 108.800 0.068 0.000 3.042 18 G HA2 -0.003 3.954 3.960 -0.005 0.000 0.212 18 G HA3 -0.003 3.954 3.960 -0.005 0.000 0.212 18 G C 0.884 175.819 174.900 0.058 0.000 1.166 18 G CA -0.449 44.676 45.100 0.041 0.000 0.767 18 G HN -0.065 nan 8.290 nan 0.000 0.546 19 R N -0.061 120.510 120.500 0.119 0.000 2.734 19 R HA 0.293 4.630 4.340 -0.005 0.000 0.395 19 R C -0.342 176.152 176.300 0.324 0.000 1.096 19 R CA -0.668 55.542 56.100 0.184 0.000 1.071 19 R CB 0.312 30.706 30.300 0.158 0.000 1.348 19 R HN 0.262 nan 8.270 nan 0.000 0.600 20 M N 1.553 121.282 119.600 0.215 0.000 2.243 20 M HA 0.078 4.555 4.480 -0.005 0.000 0.341 20 M C 0.460 176.773 176.300 0.022 0.000 1.130 20 M CA -0.618 54.747 55.300 0.108 0.000 1.162 20 M CB 0.836 33.468 32.600 0.055 0.000 1.497 20 M HN 0.079 nan 8.290 nan 0.000 0.456 21 V N 2.780 122.595 119.914 -0.166 0.000 3.096 21 V HA 0.915 5.032 4.120 -0.005 0.000 0.306 21 V C 0.461 176.534 176.094 -0.035 0.000 1.088 21 V CA 0.137 62.390 62.300 -0.078 0.000 1.129 21 V CB -0.053 31.687 31.823 -0.138 0.000 1.014 21 V HN 1.167 nan 8.190 nan 0.000 0.486 22 G N 1.817 110.620 108.800 0.005 0.000 2.333 22 G HA2 0.437 4.394 3.960 -0.005 0.000 0.288 22 G HA3 0.437 4.394 3.960 -0.005 0.000 0.288 22 G C 0.027 174.944 174.900 0.028 0.000 1.286 22 G CA 0.321 45.428 45.100 0.012 0.000 0.865 22 G HN 1.625 nan 8.290 nan 0.000 0.506 23 T N -2.116 112.454 114.554 0.027 0.000 3.003 23 T HA 0.364 4.711 4.350 -0.005 0.000 0.261 23 T C 0.309 175.029 174.700 0.033 0.000 1.003 23 T CA 0.328 62.446 62.100 0.030 0.000 0.917 23 T CB 0.497 69.380 68.868 0.024 0.000 1.084 23 T HN 0.357 nan 8.240 nan 0.000 0.522 24 E N 1.181 121.400 120.200 0.033 0.000 2.342 24 E HA 0.584 4.931 4.350 -0.005 0.000 0.257 24 E C 1.525 178.149 176.600 0.041 0.000 1.150 24 E CA 0.175 56.595 56.400 0.033 0.000 0.926 24 E CB 0.950 30.668 29.700 0.030 0.000 1.074 24 E HN 0.248 nan 8.360 nan 0.000 0.449 25 A N 1.452 124.295 122.820 0.038 0.000 1.917 25 A HA -0.298 4.019 4.320 -0.005 0.000 0.219 25 A C 2.015 179.630 177.584 0.052 0.000 1.182 25 A CA 2.293 54.356 52.037 0.044 0.000 0.633 25 A CB -0.398 18.624 19.000 0.037 0.000 0.819 25 A HN 0.491 nan 8.150 nan 0.000 0.448 26 Q N 0.533 120.363 119.800 0.049 0.000 2.084 26 Q HA -0.139 4.198 4.340 -0.005 0.000 0.202 26 Q C 1.790 177.833 176.000 0.072 0.000 0.978 26 Q CA 2.101 57.938 55.803 0.057 0.000 0.844 26 Q CB -0.401 28.365 28.738 0.047 0.000 0.898 26 Q HN 0.747 nan 8.270 nan 0.000 0.426 27 N N -0.054 118.686 118.700 0.067 0.000 2.166 27 N HA -0.123 4.614 4.740 -0.005 0.000 0.186 27 N C 1.531 177.099 175.510 0.096 0.000 1.019 27 N CA 1.306 54.402 53.050 0.078 0.000 0.856 27 N CB -0.116 38.405 38.487 0.057 0.000 0.993 27 N HN 0.297 nan 8.380 nan 0.000 0.426 28 I N 1.575 122.197 120.570 0.087 0.000 2.315 28 I HA -0.178 3.989 4.170 -0.005 0.000 0.248 28 I C 2.461 178.650 176.117 0.121 0.000 1.117 28 I CA 1.035 62.395 61.300 0.100 0.000 1.404 28 I CB -1.147 36.902 38.000 0.081 0.000 1.071 28 I HN 0.128 nan 8.210 nan 0.000 0.419 29 E N 1.863 122.128 120.200 0.109 0.000 2.110 29 E HA -0.222 4.125 4.350 -0.005 0.000 0.193 29 E C 1.820 178.518 176.600 0.164 0.000 0.988 29 E CA 1.529 58.002 56.400 0.121 0.000 0.804 29 E CB -0.200 29.557 29.700 0.095 0.000 0.745 29 E HN 0.347 nan 8.360 nan 0.000 0.458 30 N N -0.116 118.686 118.700 0.169 0.000 2.149 30 N HA -0.108 4.629 4.740 -0.005 0.000 0.188 30 N C 1.649 177.324 175.510 0.274 0.000 1.019 30 N CA 1.455 54.643 53.050 0.230 0.000 0.857 30 N CB -0.703 37.904 38.487 0.200 0.000 0.997 30 N HN 0.376 nan 8.380 nan 0.000 0.426 31 G N 0.529 109.462 108.800 0.222 0.000 2.411 31 G HA2 -0.182 3.775 3.960 -0.005 0.000 0.213 31 G HA3 -0.182 3.775 3.960 -0.005 0.000 0.213 31 G C 1.419 176.475 174.900 0.261 0.000 1.166 31 G CA 0.151 45.391 45.100 0.233 0.000 0.802 31 G HN 0.302 nan 8.290 nan 0.000 0.533 32 N N 1.537 120.378 118.700 0.234 0.000 2.120 32 N HA -0.116 4.621 4.740 -0.005 0.000 0.188 32 N C 2.457 178.061 175.510 0.156 0.000 1.024 32 N CA 1.387 54.575 53.050 0.230 0.000 0.852 32 N CB -0.191 38.395 38.487 0.165 0.000 1.003 32 N HN 0.200 nan 8.380 nan 0.000 0.424 33 A N 0.327 123.235 122.820 0.146 0.000 2.019 33 A HA -0.138 4.179 4.320 -0.005 0.000 0.219 33 A C 1.997 179.538 177.584 -0.070 0.000 1.164 33 A CA 0.801 52.922 52.037 0.139 0.000 0.644 33 A CB -0.955 18.219 19.000 0.290 0.000 0.805 33 A HN 0.483 nan 8.150 nan 0.000 0.449 34 F N -0.440 119.176 119.950 -0.557 0.000 2.095 34 F HA -0.204 4.321 4.527 -0.003 0.000 0.298 34 F C 2.002 177.522 175.800 -0.467 0.000 1.104 34 F CA 1.775 59.115 58.000 -1.100 0.000 1.232 34 F CB -0.511 37.883 39.000 -1.010 0.000 0.987 34 F HN 0.293 nan 8.300 nan 0.000 0.475 35 Y N 0.677 120.842 120.300 -0.225 0.000 2.293 35 Y HA -0.082 4.465 4.550 -0.004 0.000 0.291 35 Y C 2.543 178.191 175.900 -0.419 0.000 1.137 35 Y CA 1.456 59.328 58.100 -0.379 0.000 1.202 35 Y CB -0.622 37.576 38.460 -0.437 0.000 0.990 35 Y HN 0.013 nan 8.280 nan 0.000 0.537 36 R N -1.300 119.118 120.500 -0.137 0.000 2.081 36 R HA -0.226 4.111 4.340 -0.005 0.000 0.235 36 R C 2.042 178.338 176.300 -0.005 0.000 1.131 36 R CA 1.842 57.891 56.100 -0.084 0.000 0.960 36 R CB -0.910 29.379 30.300 -0.019 0.000 0.856 36 R HN 0.413 nan 8.270 nan 0.000 0.436 37 Y N 0.717 120.950 120.300 -0.111 0.000 2.145 37 Y HA -0.262 4.286 4.550 -0.003 0.000 0.286 37 Y C 2.141 178.065 175.900 0.039 0.000 1.145 37 Y CA 1.373 59.450 58.100 -0.038 0.000 1.148 37 Y CB -0.289 38.171 38.460 0.000 0.000 0.981 37 Y HN -0.047 nan 8.280 nan 0.000 0.507 38 F N -0.022 119.773 119.950 -0.258 0.000 2.075 38 F HA -0.227 4.298 4.527 -0.003 0.000 0.297 38 F C 1.846 177.698 175.800 0.086 0.000 1.113 38 F CA 1.434 59.329 58.000 -0.175 0.000 1.218 38 F CB -1.266 37.400 39.000 -0.556 0.000 0.984 38 F HN 0.101 nan 8.300 nan 0.000 0.472 39 F N 0.493 120.322 119.950 -0.201 0.000 2.234 39 F HA -0.107 4.416 4.527 -0.005 0.000 0.299 39 F C 2.593 178.274 175.800 -0.198 0.000 1.087 39 F CA 1.579 59.406 58.000 -0.288 0.000 1.340 39 F CB -1.464 37.335 39.000 -0.335 0.000 1.031 39 F HN -0.093 nan 8.300 nan 0.000 0.500 40 T N -0.525 114.021 114.554 -0.013 0.000 2.770 40 T HA -0.147 4.200 4.350 -0.005 0.000 0.263 40 T C 1.566 176.134 174.700 -0.220 0.000 1.039 40 T CA 1.731 63.762 62.100 -0.114 0.000 1.142 40 T CB -0.331 68.461 68.868 -0.128 0.000 0.868 40 T HN 0.235 nan 8.240 nan 0.000 0.435 41 N N -0.406 118.097 118.700 -0.328 0.000 2.356 41 N HA 0.185 4.922 4.740 -0.005 0.000 0.178 41 N C -0.331 174.678 175.510 -0.835 0.000 1.075 41 N CA 0.228 52.916 53.050 -0.604 0.000 0.889 41 N CB 0.391 38.346 38.487 -0.887 0.000 0.999 41 N HN 0.255 nan 8.380 nan 0.000 0.464 42 F N 0.057 119.936 119.950 -0.117 0.000 2.577 42 F HA 0.362 4.886 4.527 -0.004 0.000 0.342 42 F C -1.841 173.851 175.800 -0.181 0.000 1.479 42 F CA -1.791 56.178 58.000 -0.051 0.000 1.110 42 F CB 1.353 40.454 39.000 0.168 0.000 1.306 42 F HN -0.104 nan 8.300 nan 0.000 0.554 43 P HA -0.146 nan 4.420 nan 0.000 0.222 43 P C 0.706 177.883 177.300 -0.204 0.000 1.147 43 P CA 1.362 64.329 63.100 -0.222 0.000 0.790 43 P CB 0.377 31.973 31.700 -0.173 0.000 0.780 44 D N -0.240 120.102 120.400 -0.098 0.000 2.348 44 D HA 0.004 4.641 4.640 -0.005 0.000 0.216 44 D C 1.702 177.964 176.300 -0.063 0.000 0.970 44 D CA 0.679 54.636 54.000 -0.072 0.000 0.889 44 D CB 0.108 40.901 40.800 -0.012 0.000 0.912 44 D HN 0.321 nan 8.370 nan 0.000 0.524 45 L N 0.042 121.232 121.223 -0.055 0.000 2.607 45 L HA 0.160 4.497 4.340 -0.005 0.000 0.228 45 L C 2.138 178.958 176.870 -0.084 0.000 1.123 45 L CA -0.042 54.830 54.840 0.054 0.000 0.890 45 L CB 0.143 42.321 42.059 0.200 0.000 1.103 45 L HN -0.197 nan 8.230 nan 0.000 0.468 46 R N -0.245 120.006 120.500 -0.414 0.000 2.193 46 R HA -0.120 4.217 4.340 -0.005 0.000 0.229 46 R C 2.227 178.442 176.300 -0.143 0.000 1.110 46 R CA 0.797 56.550 56.100 -0.578 0.000 0.988 46 R CB -0.374 29.409 30.300 -0.861 0.000 0.871 46 R HN 0.165 nan 8.270 nan 0.000 0.458 47 V N 0.476 120.268 119.914 -0.202 0.000 2.568 47 V HA -0.264 3.853 4.120 -0.005 0.000 0.253 47 V C 1.173 177.115 176.094 -0.254 0.000 1.072 47 V CA 1.703 63.849 62.300 -0.257 0.000 1.084 47 V CB -0.342 31.253 31.823 -0.380 0.000 0.676 47 V HN 0.288 nan 8.190 nan 0.000 0.469 48 Y N -1.088 119.190 120.300 -0.037 0.000 2.561 48 Y HA 0.176 4.724 4.550 -0.004 0.000 0.291 48 Y C 0.764 176.444 175.900 -0.367 0.000 1.141 48 Y CA 0.108 58.084 58.100 -0.207 0.000 1.303 48 Y CB -0.199 38.047 38.460 -0.356 0.000 1.015 48 Y HN 0.278 nan 8.280 nan 0.000 0.547 49 F N 1.543 121.516 119.950 0.038 0.000 2.303 49 F HA 0.286 4.810 4.527 -0.006 0.000 0.368 49 F C 0.292 176.093 175.800 0.002 0.000 1.105 49 F CA -1.454 56.578 58.000 0.053 0.000 1.153 49 F CB 0.321 39.467 39.000 0.243 0.000 1.362 49 F HN -0.370 nan 8.300 nan 0.000 0.511 50 K N 1.754 122.203 120.400 0.082 0.000 2.447 50 K HA 0.247 4.564 4.320 -0.005 0.000 0.281 50 K C 1.194 177.808 176.600 0.023 0.000 1.031 50 K CA 0.736 57.048 56.287 0.042 0.000 1.019 50 K CB 0.341 32.862 32.500 0.035 0.000 0.918 50 K HN 0.903 nan 8.250 nan 0.000 0.476 51 G N 1.878 110.682 108.800 0.006 0.000 2.225 51 G HA2 -0.331 3.626 3.960 -0.005 0.000 0.254 51 G HA3 -0.331 3.626 3.960 -0.005 0.000 0.254 51 G C 0.582 175.424 174.900 -0.097 0.000 0.988 51 G CA 0.318 45.410 45.100 -0.013 0.000 0.625 51 G HN 0.695 nan 8.290 nan 0.000 0.527 52 A N -0.201 122.535 122.820 -0.141 0.000 2.594 52 A HA 0.662 4.979 4.320 -0.005 0.000 0.287 52 A C 1.330 178.873 177.584 -0.069 0.000 1.227 52 A CA 1.143 52.932 52.037 -0.413 0.000 0.952 52 A CB 0.081 18.860 19.000 -0.367 0.000 1.161 52 A HN 0.345 nan 8.150 nan 0.000 0.524 53 E N 0.644 120.829 120.200 -0.025 0.000 2.204 53 E HA -0.100 4.247 4.350 -0.005 0.000 0.195 53 E C 1.093 177.663 176.600 -0.050 0.000 0.990 53 E CA 0.990 57.355 56.400 -0.060 0.000 0.821 53 E CB 0.105 29.774 29.700 -0.051 0.000 0.750 53 E HN 0.286 nan 8.360 nan 0.000 0.477 54 K N -0.112 120.326 120.400 0.064 0.000 2.414 54 K HA 0.113 4.430 4.320 -0.005 0.000 0.204 54 K C -0.547 176.177 176.600 0.207 0.000 1.026 54 K CA -0.281 56.059 56.287 0.088 0.000 1.108 54 K CB 0.297 32.842 32.500 0.075 0.000 0.855 54 K HN 0.102 nan 8.250 nan 0.000 0.517 55 Y N 2.506 122.840 120.300 0.057 0.000 2.610 55 Y HA -0.060 4.486 4.550 -0.005 0.000 0.332 55 Y C 1.621 177.564 175.900 0.072 0.000 1.201 55 Y CA -0.328 57.824 58.100 0.087 0.000 1.465 55 Y CB 0.180 38.727 38.460 0.145 0.000 1.283 55 Y HN 0.044 nan 8.280 nan 0.000 0.563 56 T N -0.957 113.631 114.554 0.057 0.000 2.862 56 T HA 0.567 4.914 4.350 -0.005 0.000 0.276 56 T C 1.314 175.988 174.700 -0.044 0.000 0.974 56 T CA -0.362 61.738 62.100 0.000 0.000 0.966 56 T CB 1.230 70.066 68.868 -0.054 0.000 1.072 56 T HN 0.638 nan 8.240 nan 0.000 0.538 57 A N 0.614 123.405 122.820 -0.047 0.000 1.908 57 A HA -0.119 4.198 4.320 -0.005 0.000 0.218 57 A C 1.994 179.516 177.584 -0.102 0.000 1.181 57 A CA 1.931 53.922 52.037 -0.077 0.000 0.627 57 A CB -1.171 17.802 19.000 -0.045 0.000 0.818 57 A HN 0.890 nan 8.150 nan 0.000 0.445 58 D N 0.116 120.459 120.400 -0.096 0.000 2.144 58 D HA -0.105 4.532 4.640 -0.005 0.000 0.200 58 D C 1.376 177.580 176.300 -0.160 0.000 0.978 58 D CA 1.272 55.211 54.000 -0.101 0.000 0.833 58 D CB -0.379 40.371 40.800 -0.084 0.000 0.961 58 D HN 0.406 nan 8.370 nan 0.000 0.470 59 D N 0.065 120.311 120.400 -0.256 0.000 2.117 59 D HA -0.097 4.540 4.640 -0.005 0.000 0.197 59 D C 2.281 178.343 176.300 -0.396 0.000 0.987 59 D CA 0.440 54.148 54.000 -0.486 0.000 0.829 59 D CB -0.194 40.044 40.800 -0.937 0.000 0.961 59 D HN 0.083 nan 8.370 nan 0.000 0.460 60 V N 1.010 120.753 119.914 -0.286 0.000 2.307 60 V HA -0.227 3.890 4.120 -0.005 0.000 0.245 60 V C 2.487 178.538 176.094 -0.071 0.000 1.045 60 V CA 1.490 63.646 62.300 -0.240 0.000 1.024 60 V CB -0.415 31.091 31.823 -0.529 0.000 0.651 60 V HN 0.146 nan 8.190 nan 0.000 0.449 61 K N 0.333 120.687 120.400 -0.076 0.000 2.113 61 K HA -0.223 4.094 4.320 -0.005 0.000 0.208 61 K C 1.740 178.345 176.600 0.008 0.000 1.047 61 K CA 1.697 57.975 56.287 -0.016 0.000 0.928 61 K CB -0.070 32.416 32.500 -0.024 0.000 0.716 61 K HN 0.405 nan 8.250 nan 0.000 0.446 62 K N 0.009 120.398 120.400 -0.017 0.000 2.410 62 K HA 0.068 4.385 4.320 -0.005 0.000 0.200 62 K C -0.073 176.547 176.600 0.033 0.000 1.023 62 K CA -0.202 56.084 56.287 -0.002 0.000 1.149 62 K CB 0.978 33.458 32.500 -0.035 0.000 0.859 62 K HN -0.073 nan 8.250 nan 0.000 0.514 63 S N 1.244 116.997 115.700 0.088 0.000 2.422 63 S HA 0.067 4.534 4.470 -0.005 0.000 0.308 63 S C 0.939 175.622 174.600 0.139 0.000 1.097 63 S CA -0.640 57.662 58.200 0.170 0.000 1.099 63 S CB 1.267 64.712 63.200 0.408 0.000 0.976 63 S HN 0.322 nan 8.310 nan 0.000 0.471 64 E N 4.408 124.658 120.200 0.083 0.000 2.153 64 E HA -0.200 4.147 4.350 -0.005 0.000 0.194 64 E C 2.027 178.632 176.600 0.008 0.000 0.988 64 E CA 0.890 57.319 56.400 0.048 0.000 0.811 64 E CB -0.061 29.658 29.700 0.031 0.000 0.746 64 E HN 0.796 nan 8.360 nan 0.000 0.466 65 R N -0.436 120.042 120.500 -0.036 0.000 2.096 65 R HA -0.185 4.152 4.340 -0.005 0.000 0.240 65 R C 1.902 177.974 176.300 -0.379 0.000 1.139 65 R CA 1.954 57.918 56.100 -0.227 0.000 0.952 65 R CB -0.323 29.780 30.300 -0.327 0.000 0.854 65 R HN 0.210 nan 8.270 nan 0.000 0.436 66 F N 0.855 120.769 119.950 -0.060 0.000 2.512 66 F HA -0.013 4.511 4.527 -0.006 0.000 0.296 66 F C 2.001 177.815 175.800 0.022 0.000 1.110 66 F CA 0.656 58.587 58.000 -0.116 0.000 1.446 66 F CB -0.103 38.770 39.000 -0.211 0.000 1.092 66 F HN 0.039 nan 8.300 nan 0.000 0.554 67 D N 0.644 121.139 120.400 0.159 0.000 2.104 67 D HA -0.156 4.481 4.640 -0.005 0.000 0.194 67 D C 2.083 178.451 176.300 0.114 0.000 0.994 67 D CA 1.342 55.424 54.000 0.137 0.000 0.830 67 D CB -0.227 40.630 40.800 0.096 0.000 0.959 67 D HN 0.241 nan 8.370 nan 0.000 0.452 68 K N -0.051 120.381 120.400 0.054 0.000 2.062 68 K HA -0.129 4.188 4.320 -0.005 0.000 0.205 68 K C 2.132 178.772 176.600 0.066 0.000 1.051 68 K CA 0.782 57.095 56.287 0.043 0.000 0.941 68 K CB -0.037 32.462 32.500 -0.000 0.000 0.719 68 K HN -0.041 nan 8.250 nan 0.000 0.440 69 Q N 0.790 120.601 119.800 0.019 0.000 2.119 69 Q HA -0.068 4.269 4.340 -0.005 0.000 0.201 69 Q C 1.903 178.124 176.000 0.369 0.000 0.972 69 Q CA 1.862 57.714 55.803 0.083 0.000 0.847 69 Q CB -0.624 28.002 28.738 -0.185 0.000 0.903 69 Q HN 0.321 nan 8.270 nan 0.000 0.433 70 G N 0.206 109.273 108.800 0.445 0.000 2.469 70 G HA2 -0.297 3.660 3.960 -0.005 0.000 0.219 70 G HA3 -0.297 3.660 3.960 -0.005 0.000 0.219 70 G C 1.380 176.462 174.900 0.303 0.000 1.150 70 G CA 0.845 46.261 45.100 0.527 0.000 0.763 70 G HN 0.301 nan 8.290 nan 0.000 0.561 71 Q N 0.161 120.091 119.800 0.217 0.000 2.119 71 Q HA 0.021 4.358 4.340 -0.005 0.000 0.201 71 Q C 2.792 178.883 176.000 0.151 0.000 0.972 71 Q CA 0.854 56.751 55.803 0.157 0.000 0.847 71 Q CB -0.273 28.533 28.738 0.113 0.000 0.903 71 Q HN 0.529 nan 8.270 nan 0.000 0.433 72 R N -0.235 120.366 120.500 0.167 0.000 2.066 72 R HA -0.097 4.240 4.340 -0.005 0.000 0.232 72 R C 2.270 178.666 176.300 0.161 0.000 1.131 72 R CA 1.162 57.357 56.100 0.157 0.000 0.955 72 R CB -0.422 29.971 30.300 0.155 0.000 0.851 72 R HN 0.161 nan 8.270 nan 0.000 0.432 73 I N 0.849 121.530 120.570 0.185 0.000 2.315 73 I HA -0.190 3.977 4.170 -0.005 0.000 0.248 73 I C 1.941 178.029 176.117 -0.049 0.000 1.117 73 I CA 1.045 62.379 61.300 0.055 0.000 1.404 73 I CB -0.184 37.834 38.000 0.030 0.000 1.071 73 I HN 0.059 nan 8.210 nan 0.000 0.419 74 L N -0.078 121.167 121.223 0.037 0.000 2.017 74 L HA -0.167 4.170 4.340 -0.005 0.000 0.208 74 L C 2.287 179.302 176.870 0.240 0.000 1.073 74 L CA 1.853 56.771 54.840 0.130 0.000 0.745 74 L CB -1.040 41.149 42.059 0.217 0.000 0.894 74 L HN 0.361 nan 8.230 nan 0.000 0.432 75 L N -0.019 121.312 121.223 0.180 0.000 2.012 75 L HA -0.166 4.171 4.340 -0.005 0.000 0.210 75 L C 2.520 179.491 176.870 0.168 0.000 1.073 75 L CA 2.210 57.147 54.840 0.162 0.000 0.748 75 L CB -1.179 40.943 42.059 0.106 0.000 0.891 75 L HN 0.300 nan 8.230 nan 0.000 0.431 76 A N -1.412 121.498 122.820 0.150 0.000 1.908 76 A HA -0.261 4.056 4.320 -0.005 0.000 0.218 76 A C 2.363 180.032 177.584 0.141 0.000 1.181 76 A CA 2.018 54.172 52.037 0.196 0.000 0.627 76 A CB -1.490 17.634 19.000 0.207 0.000 0.818 76 A HN 0.656 nan 8.150 nan 0.000 0.445 77 C N -1.737 117.576 119.300 0.023 0.000 2.450 77 C HA -0.003 4.454 4.460 -0.005 0.000 0.279 77 C C 2.508 177.623 174.990 0.209 0.000 1.335 77 C CA 0.659 59.677 59.018 -0.001 0.000 1.749 77 C CB -1.505 25.909 27.740 -0.543 0.000 1.963 77 C HN 0.644 nan 8.230 nan 0.000 0.501 78 H N 0.587 119.756 119.070 0.166 0.000 2.387 78 H HA -0.065 4.486 4.556 -0.008 0.000 0.299 78 H C 2.197 177.588 175.328 0.105 0.000 1.090 78 H CA 1.417 57.568 56.048 0.171 0.000 1.332 78 H CB -0.253 29.582 29.762 0.122 0.000 1.386 78 H HN 0.467 nan 8.280 nan 0.000 0.516 79 L N 0.322 121.630 121.223 0.142 0.000 2.027 79 L HA -0.186 4.151 4.340 -0.005 0.000 0.206 79 L C 2.723 179.605 176.870 0.020 0.000 1.074 79 L CA 0.699 55.513 54.840 -0.044 0.000 0.745 79 L CB -0.480 41.361 42.059 -0.363 0.000 0.898 79 L HN 0.165 nan 8.230 nan 0.000 0.433 80 L N -0.252 121.061 121.223 0.151 0.000 2.013 80 L HA -0.264 4.073 4.340 -0.005 0.000 0.212 80 L C 2.897 179.959 176.870 0.321 0.000 1.073 80 L CA 1.447 56.526 54.840 0.398 0.000 0.753 80 L CB -0.811 41.597 42.059 0.580 0.000 0.890 80 L HN 0.280 nan 8.230 nan 0.000 0.432 81 A N -0.186 122.745 122.820 0.184 0.000 1.902 81 A HA -0.193 4.124 4.320 -0.005 0.000 0.217 81 A C 2.038 179.645 177.584 0.038 0.000 1.181 81 A CA 1.791 53.817 52.037 -0.018 0.000 0.623 81 A CB -0.557 18.430 19.000 -0.022 0.000 0.818 81 A HN 0.483 nan 8.150 nan 0.000 0.443 82 N N -0.175 118.580 118.700 0.092 0.000 2.457 82 N HA -0.061 4.676 4.740 -0.005 0.000 0.180 82 N C 1.363 176.915 175.510 0.070 0.000 1.050 82 N CA 1.538 54.632 53.050 0.074 0.000 0.906 82 N CB 0.371 38.908 38.487 0.082 0.000 0.968 82 N HN 0.527 nan 8.380 nan 0.000 0.445 83 V N -2.438 117.539 119.914 0.106 0.000 3.528 83 V HA 0.139 4.256 4.120 -0.005 0.000 0.294 83 V C 1.676 177.851 176.094 0.136 0.000 1.404 83 V CA -0.244 62.118 62.300 0.103 0.000 1.065 83 V CB -0.836 31.036 31.823 0.082 0.000 0.904 83 V HN 0.013 nan 8.190 nan 0.000 0.435 84 Y N 3.392 123.684 120.300 -0.014 0.000 2.193 84 Y HA -0.258 4.284 4.550 -0.014 0.000 0.285 84 Y C 2.745 178.519 175.900 -0.210 0.000 1.166 84 Y CA 2.760 60.724 58.100 -0.226 0.000 1.181 84 Y CB -0.458 37.791 38.460 -0.352 0.000 0.976 84 Y HN 0.548 nan 8.280 nan 0.000 0.520 85 T N -1.631 112.881 114.554 -0.070 0.000 2.803 85 T HA -0.215 4.132 4.350 -0.005 0.000 0.269 85 T C 1.078 175.687 174.700 -0.153 0.000 1.052 85 T CA 1.141 63.172 62.100 -0.115 0.000 1.136 85 T CB -0.545 68.302 68.868 -0.035 0.000 0.864 85 T HN 0.247 nan 8.240 nan 0.000 0.467 86 N N 1.733 120.370 118.700 -0.104 0.000 2.645 86 N HA 0.126 4.863 4.740 -0.005 0.000 0.233 86 N C 0.768 176.235 175.510 -0.072 0.000 1.058 86 N CA -0.143 52.866 53.050 -0.069 0.000 0.942 86 N CB 1.020 39.496 38.487 -0.018 0.000 1.210 86 N HN 0.580 nan 8.380 nan 0.000 0.512 87 E N 2.182 122.304 120.200 -0.129 0.000 2.085 87 E HA -0.184 4.163 4.350 -0.005 0.000 0.194 87 E C 0.517 177.121 176.600 0.007 0.000 0.994 87 E CA 1.175 57.502 56.400 -0.121 0.000 0.801 87 E CB 0.371 29.975 29.700 -0.160 0.000 0.743 87 E HN 0.488 nan 8.360 nan 0.000 0.453 88 E N 0.099 120.291 120.200 -0.014 0.000 2.106 88 E HA -0.121 4.226 4.350 -0.005 0.000 0.192 88 E C 2.266 178.869 176.600 0.005 0.000 0.984 88 E CA 0.715 57.109 56.400 -0.010 0.000 0.806 88 E CB -0.176 29.510 29.700 -0.024 0.000 0.750 88 E HN 0.203 nan 8.360 nan 0.000 0.458 89 V N 1.328 121.257 119.914 0.025 0.000 2.343 89 V HA -0.227 3.890 4.120 -0.005 0.000 0.247 89 V C 2.156 178.303 176.094 0.088 0.000 1.051 89 V CA 1.669 63.994 62.300 0.042 0.000 1.036 89 V CB -0.626 31.219 31.823 0.037 0.000 0.654 89 V HN 0.144 nan 8.190 nan 0.000 0.451 90 F N 1.357 121.287 119.950 -0.034 0.000 2.095 90 F HA -0.230 4.296 4.527 -0.001 0.000 0.298 90 F C 2.398 178.189 175.800 -0.014 0.000 1.104 90 F CA 2.021 60.023 58.000 0.004 0.000 1.232 90 F CB -0.270 38.688 39.000 -0.068 0.000 0.987 90 F HN 0.012 nan 8.300 nan 0.000 0.475 91 K N -0.095 120.280 120.400 -0.042 0.000 2.097 91 K HA -0.075 4.242 4.320 -0.005 0.000 0.205 91 K C 2.397 178.828 176.600 -0.281 0.000 1.050 91 K CA 1.054 57.209 56.287 -0.219 0.000 0.938 91 K CB -0.938 31.504 32.500 -0.097 0.000 0.718 91 K HN 0.468 nan 8.250 nan 0.000 0.442 92 G N 0.648 109.349 108.800 -0.164 0.000 2.440 92 G HA2 -0.307 3.650 3.960 -0.005 0.000 0.218 92 G HA3 -0.307 3.650 3.960 -0.005 0.000 0.218 92 G C 1.400 176.192 174.900 -0.180 0.000 1.154 92 G CA 0.846 45.849 45.100 -0.160 0.000 0.767 92 G HN 0.295 nan 8.290 nan 0.000 0.552 93 Y N 1.031 121.179 120.300 -0.252 0.000 2.242 93 Y HA -0.051 4.499 4.550 -0.001 0.000 0.291 93 Y C 2.856 178.545 175.900 -0.352 0.000 1.137 93 Y CA 1.150 59.111 58.100 -0.231 0.000 1.181 93 Y CB -0.154 38.221 38.460 -0.142 0.000 0.989 93 Y HN 0.048 nan 8.280 nan 0.000 0.527 94 V N 0.684 120.245 119.914 -0.588 0.000 2.255 94 V HA -0.343 3.774 4.120 -0.005 0.000 0.247 94 V C 2.388 178.009 176.094 -0.788 0.000 1.051 94 V CA 2.368 64.110 62.300 -0.930 0.000 1.018 94 V CB -0.616 30.489 31.823 -1.198 0.000 0.641 94 V HN 0.329 nan 8.190 nan 0.000 0.445 95 R N -0.134 119.957 120.500 -0.682 0.000 2.091 95 R HA -0.220 4.117 4.340 -0.005 0.000 0.238 95 R C 2.365 178.345 176.300 -0.533 0.000 1.136 95 R CA 1.727 57.354 56.100 -0.788 0.000 0.959 95 R CB -0.342 29.369 30.300 -0.981 0.000 0.856 95 R HN 0.523 nan 8.270 nan 0.000 0.437 96 E N 0.353 120.292 120.200 -0.436 0.000 2.110 96 E HA -0.121 4.226 4.350 -0.005 0.000 0.193 96 E C 1.624 178.052 176.600 -0.287 0.000 0.988 96 E CA 1.825 58.042 56.400 -0.305 0.000 0.804 96 E CB -0.147 29.396 29.700 -0.262 0.000 0.745 96 E HN 0.144 nan 8.360 nan 0.000 0.458 97 T N 1.282 115.579 114.554 -0.429 0.000 2.708 97 T HA -0.114 4.233 4.350 -0.005 0.000 0.266 97 T C 1.706 176.354 174.700 -0.087 0.000 1.037 97 T CA 1.325 63.281 62.100 -0.240 0.000 1.146 97 T CB -0.160 68.528 68.868 -0.301 0.000 0.865 97 T HN 0.119 nan 8.240 nan 0.000 0.435 98 I N 2.268 122.634 120.570 -0.341 0.000 2.179 98 I HA -0.141 4.026 4.170 -0.005 0.000 0.242 98 I C 2.198 178.318 176.117 0.005 0.000 1.088 98 I CA 1.259 62.378 61.300 -0.301 0.000 1.357 98 I CB -1.347 36.434 38.000 -0.365 0.000 1.051 98 I HN 0.233 nan 8.210 nan 0.000 0.409 99 N N 1.199 119.896 118.700 -0.005 0.000 2.104 99 N HA -0.186 4.551 4.740 -0.005 0.000 0.190 99 N C 1.828 177.351 175.510 0.021 0.000 1.024 99 N CA 1.172 54.239 53.050 0.027 0.000 0.853 99 N CB -0.382 38.110 38.487 0.008 0.000 1.008 99 N HN 0.408 nan 8.380 nan 0.000 0.424 100 R N -0.297 120.226 120.500 0.039 0.000 2.280 100 R HA -0.014 4.323 4.340 -0.005 0.000 0.207 100 R C 0.658 176.931 176.300 -0.045 0.000 1.043 100 R CA 0.660 56.758 56.100 -0.002 0.000 1.006 100 R CB -0.182 30.120 30.300 0.004 0.000 0.885 100 R HN 0.473 nan 8.270 nan 0.000 0.467 101 H N -0.588 118.531 119.070 0.081 0.000 2.551 101 H HA 0.216 4.768 4.556 -0.005 0.000 0.271 101 H C 1.534 176.874 175.328 0.020 0.000 0.984 101 H CA -0.062 56.099 56.048 0.187 0.000 1.164 101 H CB 0.331 30.444 29.762 0.586 0.000 1.437 101 H HN 0.001 nan 8.280 nan 0.000 0.550 102 R N 0.564 121.096 120.500 0.053 0.000 2.103 102 R HA -0.139 4.198 4.340 -0.005 0.000 0.242 102 R C 1.889 178.139 176.300 -0.084 0.000 1.142 102 R CA 1.877 57.987 56.100 0.016 0.000 0.960 102 R CB -0.432 29.860 30.300 -0.013 0.000 0.858 102 R HN 0.482 nan 8.270 nan 0.000 0.439 103 I N -2.305 118.093 120.570 -0.288 0.000 2.423 103 I HA -0.243 3.924 4.170 -0.005 0.000 0.254 103 I C 1.109 177.073 176.117 -0.255 0.000 1.151 103 I CA 1.501 62.599 61.300 -0.336 0.000 1.421 103 I CB -0.503 37.213 38.000 -0.473 0.000 1.079 103 I HN 0.033 nan 8.210 nan 0.000 0.431 104 Y N 1.637 121.966 120.300 0.049 0.000 2.544 104 Y HA 0.199 4.745 4.550 -0.006 0.000 0.286 104 Y C 0.864 176.856 175.900 0.153 0.000 1.141 104 Y CA -0.686 57.461 58.100 0.078 0.000 1.299 104 Y CB -0.656 37.808 38.460 0.007 0.000 1.030 104 Y HN 0.146 nan 8.280 nan 0.000 0.543 105 K N 0.180 120.707 120.400 0.212 0.000 3.451 105 K HA -0.240 4.077 4.320 -0.005 0.000 0.273 105 K C -0.487 176.270 176.600 0.260 0.000 0.944 105 K CA 0.387 56.792 56.287 0.196 0.000 0.734 105 K CB -1.795 30.797 32.500 0.153 0.000 1.437 105 K HN 0.391 nan 8.250 nan 0.000 0.454 106 M N 0.953 120.648 119.600 0.158 0.000 2.233 106 M HA 0.051 4.528 4.480 -0.005 0.000 0.350 106 M C 0.724 177.061 176.300 0.062 0.000 1.176 106 M CA -0.117 55.154 55.300 -0.048 0.000 1.150 106 M CB 0.466 32.824 32.600 -0.403 0.000 1.530 106 M HN 0.077 nan 8.290 nan 0.000 0.459 107 D N 4.906 125.367 120.400 0.102 0.000 2.472 107 D HA -0.002 4.635 4.640 -0.005 0.000 0.248 107 D C -1.568 174.753 176.300 0.035 0.000 1.174 107 D CA -0.930 53.123 54.000 0.089 0.000 0.883 107 D CB 1.023 41.890 40.800 0.111 0.000 1.149 107 D HN 0.332 nan 8.370 nan 0.000 0.488 108 P HA -0.064 nan 4.420 nan 0.000 0.230 108 P C 0.808 178.262 177.300 0.256 0.000 1.158 108 P CA 0.433 63.697 63.100 0.273 0.000 0.769 108 P CB 0.145 32.029 31.700 0.308 0.000 0.807 109 A N -0.197 122.712 122.820 0.148 0.000 2.209 109 A HA -0.026 4.291 4.320 -0.005 0.000 0.212 109 A C 2.126 179.771 177.584 0.103 0.000 1.158 109 A CA 0.614 52.740 52.037 0.149 0.000 0.742 109 A CB -1.372 17.699 19.000 0.118 0.000 0.790 109 A HN 0.164 nan 8.150 nan 0.000 0.472 110 L N -2.648 118.552 121.223 -0.038 0.000 2.376 110 L HA -0.131 4.206 4.340 -0.005 0.000 0.219 110 L C 2.183 178.962 176.870 -0.152 0.000 1.133 110 L CA 0.473 55.224 54.840 -0.149 0.000 0.816 110 L CB -0.393 41.471 42.059 -0.324 0.000 0.933 110 L HN 0.627 nan 8.230 nan 0.000 0.449 111 W N -0.589 120.797 121.300 0.144 0.000 2.363 111 W HA -0.242 4.415 4.660 -0.005 0.000 0.296 111 W C 2.544 179.257 176.519 0.323 0.000 1.212 111 W CA 0.500 57.967 57.345 0.204 0.000 1.260 111 W CB -0.222 29.416 29.460 0.297 0.000 1.131 111 W HN 0.125 nan 8.180 nan 0.000 0.530 112 M N 0.718 120.610 119.600 0.486 0.000 2.200 112 M HA 0.068 4.545 4.480 -0.005 0.000 0.265 112 M C 2.152 178.682 176.300 0.382 0.000 1.066 112 M CA 2.046 57.621 55.300 0.459 0.000 1.127 112 M CB -0.841 31.950 32.600 0.317 0.000 1.379 112 M HN -0.057 nan 8.290 nan 0.000 0.420 113 A N -0.584 122.368 122.820 0.220 0.000 2.019 113 A HA -0.173 4.144 4.320 -0.005 0.000 0.219 113 A C 2.101 179.677 177.584 -0.013 0.000 1.164 113 A CA 1.501 53.601 52.037 0.105 0.000 0.644 113 A CB -1.418 17.618 19.000 0.060 0.000 0.805 113 A HN 0.655 nan 8.150 nan 0.000 0.449 114 F N -0.060 119.782 119.950 -0.179 0.000 2.154 114 F HA -0.214 4.309 4.527 -0.007 0.000 0.301 114 F C 1.638 177.159 175.800 -0.466 0.000 1.087 114 F CA 1.757 59.486 58.000 -0.451 0.000 1.274 114 F CB -0.361 38.233 39.000 -0.676 0.000 1.009 114 F HN 0.224 nan 8.300 nan 0.000 0.485 115 F N -0.080 119.837 119.950 -0.055 0.000 2.407 115 F HA -0.097 4.427 4.527 -0.006 0.000 0.299 115 F C 2.426 178.159 175.800 -0.112 0.000 1.097 115 F CA 1.432 59.399 58.000 -0.055 0.000 1.422 115 F CB -1.200 37.898 39.000 0.163 0.000 1.067 115 F HN -0.125 nan 8.300 nan 0.000 0.539 116 T N -0.433 114.131 114.554 0.015 0.000 2.812 116 T HA -0.102 4.245 4.350 -0.005 0.000 0.264 116 T C 2.291 176.939 174.700 -0.086 0.000 1.042 116 T CA 1.240 63.349 62.100 0.015 0.000 1.140 116 T CB -0.436 68.483 68.868 0.086 0.000 0.870 116 T HN 0.005 nan 8.240 nan 0.000 0.445 117 V N 1.130 120.821 119.914 -0.372 0.000 2.287 117 V HA -0.157 3.960 4.120 -0.005 0.000 0.248 117 V C 2.023 177.961 176.094 -0.260 0.000 1.053 117 V CA 1.738 63.752 62.300 -0.477 0.000 1.027 117 V CB -0.720 30.462 31.823 -1.068 0.000 0.646 117 V HN 0.390 nan 8.190 nan 0.000 0.447 118 F N 1.824 121.347 119.950 -0.711 0.000 2.128 118 F HA -0.172 4.351 4.527 -0.008 0.000 0.295 118 F C 2.749 178.286 175.800 -0.438 0.000 1.100 118 F CA 1.973 59.598 58.000 -0.625 0.000 1.260 118 F CB -0.726 37.637 39.000 -1.061 0.000 1.009 118 F HN 0.315 nan 8.300 nan 0.000 0.476 119 T N -2.282 112.047 114.554 -0.374 0.000 2.788 119 T HA -0.076 4.271 4.350 -0.005 0.000 0.268 119 T C 2.340 176.854 174.700 -0.309 0.000 1.044 119 T CA 1.142 63.027 62.100 -0.358 0.000 1.139 119 T CB -1.534 67.272 68.868 -0.104 0.000 0.867 119 T HN 0.296 nan 8.240 nan 0.000 0.454 120 G N 0.132 108.826 108.800 -0.176 0.000 2.440 120 G HA2 -0.224 3.733 3.960 -0.005 0.000 0.218 120 G HA3 -0.224 3.733 3.960 -0.005 0.000 0.218 120 G C 1.353 175.920 174.900 -0.556 0.000 1.154 120 G CA 0.886 45.927 45.100 -0.098 0.000 0.767 120 G HN 0.559 nan 8.290 nan 0.000 0.552 121 Y N 1.404 121.078 120.300 -1.043 0.000 2.097 121 Y HA -0.097 4.449 4.550 -0.006 0.000 0.282 121 Y C 2.575 178.016 175.900 -0.764 0.000 1.152 121 Y CA 1.445 58.777 58.100 -1.279 0.000 1.136 121 Y CB -0.544 37.464 38.460 -0.754 0.000 0.975 121 Y HN 0.121 nan 8.280 nan 0.000 0.498 122 L N 0.110 120.783 121.223 -0.917 0.000 2.079 122 L HA -0.235 4.102 4.340 -0.005 0.000 0.210 122 L C 2.104 178.653 176.870 -0.535 0.000 1.081 122 L CA 1.861 56.208 54.840 -0.821 0.000 0.752 122 L CB -0.651 40.979 42.059 -0.714 0.000 0.896 122 L HN 0.285 nan 8.230 nan 0.000 0.433 123 E N -0.587 119.367 120.200 -0.410 0.000 2.472 123 E HA -0.174 4.173 4.350 -0.005 0.000 0.200 123 E C 1.988 178.400 176.600 -0.314 0.000 1.046 123 E CA 0.623 56.863 56.400 -0.268 0.000 0.871 123 E CB -0.056 29.550 29.700 -0.157 0.000 0.806 123 E HN 0.297 nan 8.360 nan 0.000 0.533 124 S N 0.177 115.549 115.700 -0.547 0.000 2.652 124 S HA -0.332 4.135 4.470 -0.005 0.000 0.326 124 S C 1.680 176.035 174.600 -0.408 0.000 1.305 124 S CA 2.285 60.079 58.200 -0.677 0.000 1.109 124 S CB -0.105 62.257 63.200 -1.396 0.000 1.096 124 S HN 0.500 nan 8.310 nan 0.000 0.449 125 V N -5.965 113.735 119.914 -0.356 0.000 3.668 125 V HA 0.610 4.727 4.120 -0.005 0.000 0.261 125 V C 0.235 176.217 176.094 -0.186 0.000 1.790 125 V CA 0.689 62.838 62.300 -0.252 0.000 1.119 125 V CB 0.076 31.720 31.823 -0.297 0.000 0.967 125 V HN 0.972 nan 8.190 nan 0.000 0.344 126 G N 0.094 108.773 108.800 -0.201 0.000 2.435 126 G HA2 0.468 4.425 3.960 -0.005 0.000 0.296 126 G HA3 0.468 4.425 3.960 -0.005 0.000 0.296 126 G C -1.318 173.509 174.900 -0.121 0.000 1.240 126 G CA 0.131 45.150 45.100 -0.135 0.000 0.872 126 G HN 0.448 nan 8.290 nan 0.000 0.480 127 S N -0.253 115.395 115.700 -0.086 0.000 2.481 127 S HA 0.480 4.947 4.470 -0.005 0.000 0.276 127 S C -0.569 173.990 174.600 -0.068 0.000 1.247 127 S CA -0.103 58.058 58.200 -0.065 0.000 1.053 127 S CB 0.677 63.852 63.200 -0.041 0.000 0.925 127 S HN 0.648 nan 8.310 nan 0.000 0.491 128 L N 6.164 127.349 121.223 -0.065 0.000 2.345 128 L HA 0.460 4.797 4.340 -0.005 0.000 0.274 128 L C -0.130 176.732 176.870 -0.014 0.000 0.999 128 L CA -0.580 54.236 54.840 -0.040 0.000 0.849 128 L CB 0.817 42.834 42.059 -0.071 0.000 1.220 128 L HN 0.674 nan 8.230 nan 0.000 0.422 129 N N 1.794 120.494 118.700 -0.001 0.000 2.317 129 N HA 0.074 4.811 4.740 -0.005 0.000 0.245 129 N C 0.409 175.926 175.510 0.012 0.000 1.294 129 N CA -0.124 52.927 53.050 0.002 0.000 0.924 129 N CB 0.471 38.958 38.487 -0.001 0.000 1.186 129 N HN 0.480 nan 8.380 nan 0.000 0.495 130 D N -0.443 119.962 120.400 0.008 0.000 2.123 130 D HA -0.177 4.460 4.640 -0.005 0.000 0.196 130 D C 1.510 177.819 176.300 0.014 0.000 0.992 130 D CA 1.498 55.505 54.000 0.013 0.000 0.833 130 D CB -0.175 40.630 40.800 0.008 0.000 0.954 130 D HN 0.631 nan 8.370 nan 0.000 0.455 131 Q N 0.197 120.000 119.800 0.005 0.000 2.084 131 Q HA -0.157 4.180 4.340 -0.005 0.000 0.202 131 Q C 2.281 178.277 176.000 -0.007 0.000 0.978 131 Q CA 1.080 56.879 55.803 -0.007 0.000 0.844 131 Q CB -0.082 28.646 28.738 -0.017 0.000 0.898 131 Q HN 0.441 nan 8.270 nan 0.000 0.426 132 Q N 0.436 120.245 119.800 0.015 0.000 2.079 132 Q HA -0.152 4.185 4.340 -0.005 0.000 0.200 132 Q C 2.010 178.097 176.000 0.145 0.000 0.974 132 Q CA 1.080 56.912 55.803 0.048 0.000 0.840 132 Q CB -0.058 28.731 28.738 0.085 0.000 0.898 132 Q HN 0.172 nan 8.270 nan 0.000 0.430 133 K N 0.561 121.040 120.400 0.132 0.000 2.057 133 K HA -0.145 4.172 4.320 -0.005 0.000 0.207 133 K C 2.056 178.741 176.600 0.141 0.000 1.049 133 K CA 1.135 57.521 56.287 0.165 0.000 0.931 133 K CB -0.141 32.412 32.500 0.087 0.000 0.714 133 K HN 0.173 nan 8.250 nan 0.000 0.440 134 A N 1.071 123.930 122.820 0.065 0.000 1.902 134 A HA -0.135 4.182 4.320 -0.005 0.000 0.217 134 A C 2.322 179.898 177.584 -0.013 0.000 1.181 134 A CA 1.933 53.988 52.037 0.030 0.000 0.623 134 A CB -0.845 18.159 19.000 0.006 0.000 0.818 134 A HN 0.490 nan 8.150 nan 0.000 0.443 135 A N -1.311 121.469 122.820 -0.068 0.000 1.883 135 A HA -0.188 4.129 4.320 -0.005 0.000 0.217 135 A C 2.001 179.425 177.584 -0.268 0.000 1.186 135 A CA 1.450 53.354 52.037 -0.222 0.000 0.624 135 A CB -1.000 17.815 19.000 -0.308 0.000 0.822 135 A HN 0.750 nan 8.150 nan 0.000 0.444 136 W N -0.799 120.464 121.300 -0.061 0.000 2.363 136 W HA -0.168 4.495 4.660 0.006 0.000 0.296 136 W C 2.439 178.932 176.519 -0.043 0.000 1.212 136 W CA 1.210 58.555 57.345 0.000 0.000 1.260 136 W CB -0.251 29.287 29.460 0.130 0.000 1.131 136 W HN 0.197 nan 8.180 nan 0.000 0.530 137 M N -0.385 119.325 119.600 0.183 0.000 2.254 137 M HA -0.025 4.452 4.480 -0.005 0.000 0.265 137 M C 2.202 178.494 176.300 -0.014 0.000 1.066 137 M CA 1.591 56.947 55.300 0.093 0.000 1.123 137 M CB -1.934 30.726 32.600 0.100 0.000 1.388 137 M HN 0.078 nan 8.290 nan 0.000 0.425 138 A N 0.370 123.154 122.820 -0.060 0.000 1.873 138 A HA -0.140 4.177 4.320 -0.005 0.000 0.215 138 A C 2.305 179.806 177.584 -0.137 0.000 1.186 138 A CA 1.313 53.297 52.037 -0.089 0.000 0.616 138 A CB -0.970 17.961 19.000 -0.116 0.000 0.823 138 A HN 0.474 nan 8.150 nan 0.000 0.442 139 L N -0.435 120.603 121.223 -0.308 0.000 2.046 139 L HA -0.086 4.251 4.340 -0.005 0.000 0.208 139 L C 2.439 179.220 176.870 -0.149 0.000 1.077 139 L CA 1.783 56.415 54.840 -0.347 0.000 0.747 139 L CB -0.583 41.133 42.059 -0.571 0.000 0.896 139 L HN 0.383 nan 8.230 nan 0.000 0.432 140 G N -0.462 108.050 108.800 -0.480 0.000 2.418 140 G HA2 -0.327 3.630 3.960 -0.005 0.000 0.217 140 G HA3 -0.327 3.630 3.960 -0.005 0.000 0.217 140 G C 1.626 176.351 174.900 -0.292 0.000 1.158 140 G CA 0.911 45.315 45.100 -1.160 0.000 0.771 140 G HN 0.416 nan 8.290 nan 0.000 0.545 141 K N 0.477 120.829 120.400 -0.080 0.000 2.032 141 K HA -0.122 4.195 4.320 -0.005 0.000 0.209 141 K C 2.354 179.033 176.600 0.130 0.000 1.048 141 K CA 1.597 57.919 56.287 0.058 0.000 0.927 141 K CB -0.188 32.343 32.500 0.051 0.000 0.712 141 K HN 0.384 nan 8.250 nan 0.000 0.441 142 E N -0.353 119.948 120.200 0.168 0.000 2.106 142 E HA -0.185 4.162 4.350 -0.005 0.000 0.192 142 E C 1.896 178.719 176.600 0.373 0.000 0.984 142 E CA 0.986 57.546 56.400 0.266 0.000 0.806 142 E CB -0.192 29.688 29.700 0.299 0.000 0.750 142 E HN 0.302 nan 8.360 nan 0.000 0.458 143 F N 2.731 122.860 119.950 0.298 0.000 2.069 143 F HA -0.265 4.257 4.527 -0.008 0.000 0.298 143 F C 2.132 177.998 175.800 0.110 0.000 1.113 143 F CA 2.016 60.132 58.000 0.193 0.000 1.214 143 F CB -0.390 38.756 39.000 0.244 0.000 0.978 143 F HN -0.055 nan 8.300 nan 0.000 0.474 144 N N 0.363 119.359 118.700 0.494 0.000 2.120 144 N HA -0.153 4.584 4.740 -0.005 0.000 0.188 144 N C 1.838 177.456 175.510 0.180 0.000 1.024 144 N CA 1.599 54.884 53.050 0.392 0.000 0.852 144 N CB -0.500 38.212 38.487 0.374 0.000 1.003 144 N HN 0.345 nan 8.380 nan 0.000 0.424 145 A N 0.193 123.096 122.820 0.138 0.000 1.908 145 A HA -0.165 4.152 4.320 -0.005 0.000 0.218 145 A C 2.179 179.768 177.584 0.009 0.000 1.181 145 A CA 1.927 54.010 52.037 0.077 0.000 0.627 145 A CB -0.853 18.192 19.000 0.076 0.000 0.818 145 A HN 0.472 nan 8.150 nan 0.000 0.445 146 E N 0.219 120.393 120.200 -0.044 0.000 2.107 146 E HA -0.073 4.274 4.350 -0.005 0.000 0.191 146 E C 2.147 178.624 176.600 -0.205 0.000 0.982 146 E CA 1.442 57.756 56.400 -0.143 0.000 0.809 146 E CB -0.294 29.268 29.700 -0.230 0.000 0.756 146 E HN 0.498 nan 8.360 nan 0.000 0.459 147 S N 0.490 116.029 115.700 -0.268 0.000 2.356 147 S HA -0.168 4.299 4.470 -0.005 0.000 0.223 147 S C 1.777 176.298 174.600 -0.131 0.000 1.032 147 S CA 1.291 59.296 58.200 -0.326 0.000 1.005 147 S CB -0.274 62.694 63.200 -0.386 0.000 0.867 147 S HN 0.313 nan 8.310 nan 0.000 0.449 148 Q N 0.741 120.529 119.800 -0.019 0.000 2.119 148 Q HA -0.003 4.334 4.340 -0.005 0.000 0.201 148 Q C 2.355 178.317 176.000 -0.064 0.000 0.972 148 Q CA 1.207 57.029 55.803 0.031 0.000 0.847 148 Q CB -1.290 27.511 28.738 0.105 0.000 0.903 148 Q HN 0.480 nan 8.270 nan 0.000 0.433 149 T N 0.448 114.965 114.554 -0.061 0.000 2.708 149 T HA -0.178 4.169 4.350 -0.005 0.000 0.266 149 T C 1.713 176.372 174.700 -0.068 0.000 1.037 149 T CA 1.819 63.871 62.100 -0.079 0.000 1.146 149 T CB -0.329 68.508 68.868 -0.051 0.000 0.865 149 T HN 0.411 nan 8.240 nan 0.000 0.435 150 H N 0.818 119.792 119.070 -0.161 0.000 2.357 150 H HA 0.124 4.678 4.556 -0.004 0.000 0.301 150 H C 2.024 177.273 175.328 -0.132 0.000 1.082 150 H CA 1.198 57.148 56.048 -0.163 0.000 1.342 150 H CB -0.546 29.084 29.762 -0.221 0.000 1.389 150 H HN 0.246 nan 8.280 nan 0.000 0.511 151 L N 0.162 121.279 121.223 -0.177 0.000 2.017 151 L HA -0.190 4.147 4.340 -0.005 0.000 0.208 151 L C 2.698 179.485 176.870 -0.138 0.000 1.073 151 L CA 1.847 56.599 54.840 -0.146 0.000 0.745 151 L CB -0.426 41.648 42.059 0.026 0.000 0.894 151 L HN 0.268 nan 8.230 nan 0.000 0.432 152 K N 0.110 120.385 120.400 -0.207 0.000 2.026 152 K HA -0.186 4.131 4.320 -0.005 0.000 0.208 152 K C 1.888 178.388 176.600 -0.166 0.000 1.048 152 K CA 1.598 57.718 56.287 -0.278 0.000 0.929 152 K CB 0.003 32.187 32.500 -0.526 0.000 0.713 152 K HN 0.258 nan 8.250 nan 0.000 0.439 153 N N 0.331 118.929 118.700 -0.171 0.000 2.364 153 N HA -0.080 4.657 4.740 -0.005 0.000 0.183 153 N C 1.075 176.491 175.510 -0.158 0.000 1.022 153 N CA 1.021 53.990 53.050 -0.135 0.000 0.883 153 N CB 0.006 38.435 38.487 -0.096 0.000 0.965 153 N HN 0.069 nan 8.380 nan 0.000 0.438 154 S N 0.398 115.957 115.700 -0.235 0.000 2.577 154 S HA 0.046 4.513 4.470 -0.005 0.000 0.219 154 S C 0.309 174.838 174.600 -0.119 0.000 0.962 154 S CA -0.390 57.672 58.200 -0.229 0.000 0.921 154 S CB -0.168 62.795 63.200 -0.396 0.000 0.789 154 S HN 0.356 nan 8.310 nan 0.000 0.497 155 N N 1.082 119.736 118.700 -0.075 0.000 2.740 155 N HA -0.166 4.571 4.740 -0.005 0.000 0.248 155 N C -0.881 174.631 175.510 0.003 0.000 1.062 155 N CA 0.460 53.498 53.050 -0.020 0.000 0.704 155 N CB -1.792 36.682 38.487 -0.022 0.000 0.968 155 N HN 0.435 nan 8.380 nan 0.000 0.547 156 L N -0.500 120.734 121.223 0.018 0.000 2.323 156 L HA 0.690 5.027 4.340 -0.005 0.000 0.265 156 L C -1.816 175.127 176.870 0.120 0.000 1.012 156 L CA -2.209 52.659 54.840 0.047 0.000 0.820 156 L CB 1.557 43.626 42.059 0.017 0.000 1.334 156 L HN -0.064 nan 8.230 nan 0.000 0.427 157 P HA 0.128 nan 4.420 nan 0.000 0.266 157 P C -1.593 175.798 177.300 0.152 0.000 1.195 157 P CA 0.266 63.414 63.100 0.080 0.000 0.768 157 P CB 0.324 32.062 31.700 0.062 0.000 0.838 158 H N -0.493 118.623 119.070 0.078 0.000 2.990 158 H HA 0.752 5.305 4.556 -0.005 0.000 0.343 158 H C -0.911 174.476 175.328 0.098 0.000 1.270 158 H CA -1.149 54.957 56.048 0.096 0.000 1.118 158 H CB 0.540 30.338 29.762 0.061 0.000 1.861 158 H HN 0.188 nan 8.280 nan 0.000 0.544 159 V N 0.000 120.055 119.914 0.235 0.000 2.409 159 V HA 0.000 4.117 4.120 -0.005 0.000 0.244 159 V CA 0.000 62.416 62.300 0.192 0.000 1.235 159 V CB 0.000 31.911 31.823 0.147 0.000 1.184 159 V HN 0.000 nan 8.190 nan 0.000 0.556