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 4std_1_C DATA FIRST_RESID 9 DATA SEQUENCE GEITFSDYLG LMTCVYEWAD SYDSKDWDRL RKVIAPTLRI DYRSFLDKLW DATA SEQUENCE EAMPAEEFVG MVSSKQVLGD PTLRTQHFIG GTRWEKVSED EVIGYHQLRV DATA SEQUENCE PHQRYKDTTM KEVTMKGHAH SANLHWYKKI DGVWKFAGLK PDIRWGEFDF DATA SEQUENCE DRIFEDGRET FGDK 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 9 G C 0.000 174.926 174.900 0.044 0.000 0.946 9 G CA 0.000 45.126 45.100 0.043 0.000 0.502 10 E N -0.020 120.202 120.200 0.037 0.000 2.212 10 E HA 0.498 4.848 4.350 0.000 0.000 0.268 10 E C -0.008 176.608 176.600 0.027 0.000 0.902 10 E CA -0.737 55.680 56.400 0.028 0.000 0.779 10 E CB 2.596 32.305 29.700 0.016 0.000 1.172 10 E HN 0.648 nan 8.360 nan 0.000 0.409 11 I N -1.069 119.503 120.570 0.003 0.000 2.882 11 I HA 0.239 4.409 4.170 0.000 0.000 0.286 11 I C 0.219 176.339 176.117 0.005 0.000 1.139 11 I CA -0.473 60.814 61.300 -0.021 0.000 1.379 11 I CB 0.543 38.453 38.000 -0.151 0.000 1.410 11 I HN 0.256 nan 8.210 nan 0.000 0.594 12 T N 3.031 117.606 114.554 0.036 0.000 2.816 12 T HA 0.143 4.493 4.350 0.000 0.000 0.282 12 T C 0.486 175.249 174.700 0.104 0.000 0.993 12 T CA -0.295 61.850 62.100 0.076 0.000 0.994 12 T CB 0.986 69.908 68.868 0.090 0.000 1.025 12 T HN 0.615 nan 8.240 nan 0.000 0.529 13 F N 1.198 121.146 119.950 -0.003 0.000 2.216 13 F HA -0.073 4.454 4.527 0.000 0.000 0.300 13 F C 2.464 178.298 175.800 0.057 0.000 1.085 13 F CA 1.211 59.224 58.000 0.022 0.000 1.326 13 F CB -0.836 38.171 39.000 0.012 0.000 1.027 13 F HN 0.488 nan 8.300 nan 0.000 0.497 14 S N 0.223 115.866 115.700 -0.096 0.000 2.368 14 S HA -0.197 4.273 4.470 0.000 0.000 0.225 14 S C 1.620 176.145 174.600 -0.125 0.000 1.030 14 S CA 1.486 59.594 58.200 -0.153 0.000 0.999 14 S CB -0.430 62.763 63.200 -0.013 0.000 0.844 14 S HN 0.420 nan 8.310 nan 0.000 0.459 15 D N 0.085 120.467 120.400 -0.031 0.000 2.123 15 D HA -0.113 4.527 4.640 0.000 0.000 0.196 15 D C 1.611 177.642 176.300 -0.450 0.000 0.992 15 D CA 1.006 54.967 54.000 -0.066 0.000 0.833 15 D CB -0.408 40.356 40.800 -0.060 0.000 0.954 15 D HN 0.448 nan 8.370 nan 0.000 0.455 16 Y N 1.405 121.387 120.300 -0.529 0.000 2.114 16 Y HA -0.154 4.396 4.550 0.000 0.000 0.284 16 Y C 2.223 177.800 175.900 -0.539 0.000 1.143 16 Y CA 1.304 59.023 58.100 -0.635 0.000 1.135 16 Y CB -0.544 37.696 38.460 -0.366 0.000 0.980 16 Y HN -0.080 nan 8.280 nan 0.000 0.499 17 L N -0.723 120.159 121.223 -0.567 0.000 2.083 17 L HA -0.185 4.155 4.340 0.000 0.000 0.209 17 L C 2.607 179.262 176.870 -0.360 0.000 1.083 17 L CA 1.377 55.906 54.840 -0.517 0.000 0.752 17 L CB -1.131 40.630 42.059 -0.498 0.000 0.899 17 L HN 0.412 nan 8.230 nan 0.000 0.433 18 G N -0.497 108.140 108.800 -0.271 0.000 2.464 18 G HA2 -0.098 3.862 3.960 0.000 0.000 0.217 18 G HA3 -0.098 3.862 3.960 0.000 0.000 0.217 18 G C 1.613 176.410 174.900 -0.172 0.000 1.138 18 G CA 0.124 45.168 45.100 -0.095 0.000 0.793 18 G HN 0.214 nan 8.290 nan 0.000 0.539 19 L N -0.170 120.737 121.223 -0.527 0.000 2.240 19 L HA 0.158 4.498 4.340 0.000 0.000 0.211 19 L C 2.951 179.559 176.870 -0.438 0.000 1.106 19 L CA 0.407 54.792 54.840 -0.759 0.000 0.793 19 L CB -0.159 40.929 42.059 -1.617 0.000 0.927 19 L HN 0.187 nan 8.230 nan 0.000 0.446 20 M N -1.141 118.206 119.600 -0.421 0.000 2.156 20 M HA -0.148 4.332 4.480 0.000 0.000 0.264 20 M C 2.268 178.557 176.300 -0.018 0.000 1.067 20 M CA 1.631 56.820 55.300 -0.185 0.000 1.131 20 M CB -0.511 31.880 32.600 -0.349 0.000 1.368 20 M HN 0.186 nan 8.290 nan 0.000 0.416 21 T N -0.001 114.519 114.554 -0.057 0.000 2.708 21 T HA -0.206 4.144 4.350 0.000 0.000 0.266 21 T C 1.901 176.699 174.700 0.164 0.000 1.037 21 T CA 1.539 63.664 62.100 0.041 0.000 1.146 21 T CB -0.565 68.303 68.868 -0.001 0.000 0.865 21 T HN 0.539 nan 8.240 nan 0.000 0.435 22 C N 0.839 120.237 119.300 0.163 0.000 2.432 22 C HA -0.003 4.457 4.460 0.000 0.000 0.277 22 C C 2.782 178.000 174.990 0.380 0.000 1.249 22 C CA 0.808 60.001 59.018 0.290 0.000 1.725 22 C CB -1.248 26.704 27.740 0.355 0.000 2.028 22 C HN 0.382 nan 8.230 nan 0.000 0.477 23 V N -0.345 119.792 119.914 0.371 0.000 2.548 23 V HA -0.105 4.015 4.120 0.000 0.000 0.249 23 V C 1.988 178.282 176.094 0.334 0.000 1.055 23 V CA 2.222 64.753 62.300 0.385 0.000 1.065 23 V CB -0.879 31.104 31.823 0.267 0.000 0.681 23 V HN 0.761 nan 8.190 nan 0.000 0.462 24 Y N 0.966 121.357 120.300 0.153 0.000 2.163 24 Y HA -0.155 4.395 4.550 0.000 0.000 0.288 24 Y C 2.555 178.509 175.900 0.089 0.000 1.136 24 Y CA 2.196 60.353 58.100 0.096 0.000 1.147 24 Y CB -0.100 38.384 38.460 0.041 0.000 0.987 24 Y HN 0.266 nan 8.280 nan 0.000 0.509 25 E N -0.303 120.038 120.200 0.235 0.000 2.085 25 E HA -0.282 4.068 4.350 0.000 0.000 0.194 25 E C 1.883 178.486 176.600 0.005 0.000 0.994 25 E CA 1.564 58.038 56.400 0.122 0.000 0.801 25 E CB -0.968 28.847 29.700 0.191 0.000 0.743 25 E HN 0.775 nan 8.360 nan 0.000 0.453 26 W N 1.660 122.876 121.300 -0.141 0.000 2.354 26 W HA -0.204 4.456 4.660 0.000 0.000 0.315 26 W C 2.426 178.634 176.519 -0.518 0.000 1.206 26 W CA 2.583 59.723 57.345 -0.342 0.000 1.290 26 W CB -0.524 28.649 29.460 -0.478 0.000 1.152 26 W HN 0.028 nan 8.180 nan 0.000 0.489 27 A N 0.009 122.535 122.820 -0.491 0.000 1.858 27 A HA -0.245 4.075 4.320 0.000 0.000 0.216 27 A C 1.748 178.969 177.584 -0.605 0.000 1.190 27 A CA 2.265 53.806 52.037 -0.827 0.000 0.617 27 A CB -1.327 17.550 19.000 -0.205 0.000 0.827 27 A HN 0.386 nan 8.150 nan 0.000 0.443 28 D N -0.564 119.533 120.400 -0.506 0.000 2.264 28 D HA -0.103 4.537 4.640 0.000 0.000 0.208 28 D C 2.293 178.420 176.300 -0.289 0.000 0.966 28 D CA 1.451 55.204 54.000 -0.410 0.000 0.864 28 D CB 0.006 40.471 40.800 -0.559 0.000 0.933 28 D HN 0.502 nan 8.370 nan 0.000 0.499 29 S N -1.146 114.388 115.700 -0.276 0.000 2.406 29 S HA -0.161 4.309 4.470 0.000 0.000 0.228 29 S C 1.956 176.411 174.600 -0.241 0.000 1.020 29 S CA 0.390 58.456 58.200 -0.223 0.000 0.965 29 S CB -0.643 62.490 63.200 -0.112 0.000 0.798 29 S HN 0.188 nan 8.310 nan 0.000 0.488 30 Y N 2.788 122.802 120.300 -0.477 0.000 2.145 30 Y HA -0.014 4.536 4.550 0.000 0.000 0.286 30 Y C 2.269 177.998 175.900 -0.285 0.000 1.145 30 Y CA 0.942 58.792 58.100 -0.418 0.000 1.148 30 Y CB -0.794 37.162 38.460 -0.840 0.000 0.981 30 Y HN 0.312 nan 8.280 nan 0.000 0.507 31 D N -1.393 118.955 120.400 -0.087 0.000 2.183 31 D HA -0.091 4.549 4.640 0.000 0.000 0.203 31 D C 2.134 178.359 176.300 -0.124 0.000 0.969 31 D CA 1.232 55.200 54.000 -0.054 0.000 0.842 31 D CB -0.259 40.514 40.800 -0.046 0.000 0.957 31 D HN 0.156 nan 8.370 nan 0.000 0.484 32 S N -0.230 115.347 115.700 -0.204 0.000 2.489 32 S HA -0.015 4.455 4.470 0.000 0.000 0.228 32 S C 0.631 175.014 174.600 -0.361 0.000 0.995 32 S CA 0.084 58.145 58.200 -0.231 0.000 0.934 32 S CB 0.194 63.257 63.200 -0.229 0.000 0.771 32 S HN 0.213 nan 8.310 nan 0.000 0.522 33 K N 1.090 121.162 120.400 -0.547 0.000 3.129 33 K HA -0.159 4.161 4.320 0.000 0.000 0.273 33 K C -0.872 174.861 176.600 -1.445 0.000 1.123 33 K CA 0.625 56.308 56.287 -1.007 0.000 0.800 33 K CB -1.139 31.105 32.500 -0.425 0.000 1.238 33 K HN 0.217 nan 8.250 nan 0.000 0.492 34 D N -0.067 119.681 120.400 -1.086 0.000 2.500 34 D HA 0.112 4.752 4.640 0.000 0.000 0.219 34 D C 0.533 176.462 176.300 -0.618 0.000 1.137 34 D CA -0.522 53.039 54.000 -0.732 0.000 0.946 34 D CB -0.002 40.579 40.800 -0.365 0.000 1.022 34 D HN 0.241 nan 8.370 nan 0.000 0.518 35 W N 1.703 122.962 121.300 -0.069 0.000 2.465 35 W HA -0.052 4.608 4.660 0.000 0.000 0.268 35 W C 1.605 178.105 176.519 -0.031 0.000 1.242 35 W CA -0.401 56.901 57.345 -0.072 0.000 1.248 35 W CB 0.244 29.649 29.460 -0.093 0.000 1.118 35 W HN 0.234 nan 8.180 nan 0.000 0.587 36 D N 0.157 120.608 120.400 0.086 0.000 2.183 36 D HA -0.119 4.521 4.640 0.000 0.000 0.203 36 D C 2.051 178.386 176.300 0.060 0.000 0.969 36 D CA 1.036 55.079 54.000 0.071 0.000 0.842 36 D CB -0.365 40.452 40.800 0.029 0.000 0.957 36 D HN 0.179 nan 8.370 nan 0.000 0.484 37 R N 0.044 120.555 120.500 0.018 0.000 2.090 37 R HA -0.067 4.273 4.340 0.000 0.000 0.228 37 R C 2.165 178.511 176.300 0.076 0.000 1.110 37 R CA 0.466 56.580 56.100 0.024 0.000 0.973 37 R CB -0.167 30.112 30.300 -0.036 0.000 0.869 37 R HN 0.092 nan 8.270 nan 0.000 0.440 38 L N 1.049 122.338 121.223 0.111 0.000 2.027 38 L HA -0.087 4.253 4.340 0.000 0.000 0.206 38 L C 2.071 179.069 176.870 0.214 0.000 1.074 38 L CA 1.646 56.597 54.840 0.184 0.000 0.745 38 L CB -0.304 41.914 42.059 0.265 0.000 0.898 38 L HN 0.015 nan 8.230 nan 0.000 0.433 39 R N -0.302 120.312 120.500 0.189 0.000 2.139 39 R HA -0.194 4.146 4.340 0.000 0.000 0.243 39 R C 2.129 178.523 176.300 0.156 0.000 1.145 39 R CA 1.703 57.908 56.100 0.174 0.000 0.976 39 R CB -0.305 30.076 30.300 0.136 0.000 0.866 39 R HN 0.397 nan 8.270 nan 0.000 0.449 40 K N 0.163 120.645 120.400 0.136 0.000 2.365 40 K HA -0.047 4.273 4.320 0.000 0.000 0.199 40 K C 1.684 178.372 176.600 0.147 0.000 1.045 40 K CA 1.101 57.461 56.287 0.120 0.000 0.962 40 K CB 0.436 32.993 32.500 0.096 0.000 0.759 40 K HN 0.189 nan 8.250 nan 0.000 0.469 41 V N -1.474 118.556 119.914 0.193 0.000 3.556 41 V HA 0.233 4.353 4.120 0.000 0.000 0.287 41 V C 0.647 176.926 176.094 0.309 0.000 1.422 41 V CA -0.574 61.871 62.300 0.242 0.000 1.038 41 V CB -0.565 31.415 31.823 0.261 0.000 0.850 41 V HN 0.116 nan 8.190 nan 0.000 0.437 42 I N -0.146 120.608 120.570 0.307 0.000 2.834 42 I HA 0.881 5.051 4.170 0.000 0.000 0.305 42 I C 0.377 176.626 176.117 0.219 0.000 1.008 42 I CA -0.439 61.069 61.300 0.347 0.000 1.273 42 I CB 1.285 39.546 38.000 0.435 0.000 1.432 42 I HN 0.087 nan 8.210 nan 0.000 0.557 43 A N 3.697 126.610 122.820 0.155 0.000 2.269 43 A HA 0.624 4.944 4.320 0.000 0.000 0.319 43 A C -1.779 175.837 177.584 0.055 0.000 1.110 43 A CA -1.697 50.385 52.037 0.076 0.000 0.847 43 A CB 0.246 19.258 19.000 0.021 0.000 1.161 43 A HN 0.700 nan 8.150 nan 0.000 0.497 44 P HA -0.059 nan 4.420 nan 0.000 0.216 44 P C 0.199 177.506 177.300 0.011 0.000 1.150 44 P CA 1.610 64.727 63.100 0.028 0.000 0.843 44 P CB 0.140 31.848 31.700 0.013 0.000 0.787 45 T N -0.527 114.013 114.554 -0.023 0.000 2.886 45 T HA 0.595 4.945 4.350 0.000 0.000 0.292 45 T C -0.749 173.882 174.700 -0.115 0.000 1.012 45 T CA -0.552 61.516 62.100 -0.053 0.000 0.982 45 T CB 1.403 70.239 68.868 -0.053 0.000 1.018 45 T HN -0.312 nan 8.240 nan 0.000 0.451 46 L N 1.687 122.815 121.223 -0.159 0.000 2.370 46 L HA 0.624 4.964 4.340 0.000 0.000 0.266 46 L C 0.125 176.852 176.870 -0.240 0.000 1.002 46 L CA -0.882 53.798 54.840 -0.266 0.000 0.818 46 L CB 1.831 43.617 42.059 -0.454 0.000 1.325 46 L HN 0.463 nan 8.230 nan 0.000 0.418 47 R N 2.772 123.102 120.500 -0.284 0.000 2.204 47 R HA 0.480 4.820 4.340 0.000 0.000 0.341 47 R C -1.139 175.104 176.300 -0.095 0.000 1.035 47 R CA -0.503 55.440 56.100 -0.262 0.000 0.887 47 R CB 0.397 30.326 30.300 -0.618 0.000 1.114 47 R HN 0.465 nan 8.270 nan 0.000 0.473 48 I N 4.422 124.965 120.570 -0.045 0.000 2.313 48 I HA 0.132 4.302 4.170 0.000 0.000 0.286 48 I C -0.258 175.867 176.117 0.012 0.000 1.091 48 I CA -0.525 60.714 61.300 -0.100 0.000 1.216 48 I CB 0.737 38.565 38.000 -0.287 0.000 1.434 48 I HN 0.518 nan 8.210 nan 0.000 0.487 49 D N 6.252 126.731 120.400 0.131 0.000 2.467 49 D HA 0.147 4.787 4.640 0.000 0.000 0.220 49 D C -0.387 176.160 176.300 0.411 0.000 1.103 49 D CA -0.280 53.873 54.000 0.255 0.000 0.886 49 D CB 0.447 41.453 40.800 0.343 0.000 1.025 49 D HN 0.194 nan 8.370 nan 0.000 0.514 50 Y N 2.455 123.018 120.300 0.438 0.000 2.801 50 Y HA 0.276 4.826 4.550 0.000 0.000 0.318 50 Y C 1.839 177.967 175.900 0.380 0.000 1.073 50 Y CA -0.564 57.831 58.100 0.491 0.000 1.360 50 Y CB -0.009 38.806 38.460 0.592 0.000 1.220 50 Y HN 0.293 nan 8.280 nan 0.000 0.536 51 R N -0.273 120.474 120.500 0.413 0.000 2.115 51 R HA -0.115 4.225 4.340 0.000 0.000 0.230 51 R C 2.171 178.636 176.300 0.273 0.000 1.111 51 R CA 1.560 57.828 56.100 0.280 0.000 0.976 51 R CB 0.098 30.516 30.300 0.197 0.000 0.870 51 R HN 0.366 nan 8.270 nan 0.000 0.445 52 S N -0.495 115.393 115.700 0.312 0.000 2.446 52 S HA -0.039 4.431 4.470 0.000 0.000 0.225 52 S C 1.571 176.391 174.600 0.367 0.000 1.016 52 S CA 0.236 58.602 58.200 0.277 0.000 0.943 52 S CB -0.152 63.187 63.200 0.230 0.000 0.786 52 S HN 0.183 nan 8.310 nan 0.000 0.508 53 F N 2.414 122.496 119.950 0.220 0.000 2.135 53 F HA 0.452 4.980 4.527 0.000 0.000 0.280 53 F C 1.520 177.446 175.800 0.211 0.000 1.109 53 F CA 0.433 58.566 58.000 0.222 0.000 1.163 53 F CB -0.467 38.651 39.000 0.198 0.000 1.062 53 F HN 0.118 nan 8.300 nan 0.000 0.496 54 L N -0.332 120.997 121.223 0.177 0.000 2.766 54 L HA 0.205 4.545 4.340 0.000 0.000 0.242 54 L C -0.453 176.497 176.870 0.134 0.000 1.136 54 L CA 0.175 55.049 54.840 0.057 0.000 0.933 54 L CB -0.174 41.926 42.059 0.068 0.000 1.241 54 L HN 0.066 nan 8.230 nan 0.000 0.522 55 D N 1.361 121.868 120.400 0.178 0.000 2.870 55 D HA -0.171 4.469 4.640 0.000 0.000 0.228 55 D C 0.072 176.408 176.300 0.059 0.000 1.147 55 D CA 1.139 55.211 54.000 0.120 0.000 0.757 55 D CB -0.795 40.052 40.800 0.080 0.000 1.091 55 D HN 0.416 nan 8.370 nan 0.000 0.429 56 K N -0.503 119.948 120.400 0.085 0.000 2.477 56 K HA 0.699 5.019 4.320 0.000 0.000 0.255 56 K C -0.888 175.665 176.600 -0.078 0.000 0.952 56 K CA -1.012 55.201 56.287 -0.122 0.000 0.826 56 K CB 2.689 34.982 32.500 -0.344 0.000 1.331 56 K HN -0.007 nan 8.250 nan 0.000 0.437 57 L N 0.838 121.896 121.223 -0.275 0.000 2.436 57 L HA 0.543 4.883 4.340 0.000 0.000 0.268 57 L C -1.919 174.808 176.870 -0.239 0.000 0.974 57 L CA -0.181 54.602 54.840 -0.095 0.000 0.826 57 L CB 1.368 43.415 42.059 -0.021 0.000 1.291 57 L HN 0.649 nan 8.230 nan 0.000 0.406 58 W N 5.867 127.122 121.300 -0.075 0.000 2.363 58 W HA 0.284 4.944 4.660 0.000 0.000 0.314 58 W C 0.822 177.274 176.519 -0.112 0.000 0.994 58 W CA -0.301 56.998 57.345 -0.077 0.000 1.449 58 W CB 1.583 30.995 29.460 -0.080 0.000 1.248 58 W HN 0.893 nan 8.180 nan 0.000 0.409 59 E N 2.063 122.285 120.200 0.036 0.000 2.268 59 E HA 0.019 4.369 4.350 0.000 0.000 0.195 59 E C 0.851 177.406 176.600 -0.075 0.000 0.995 59 E CA 0.988 57.352 56.400 -0.060 0.000 0.836 59 E CB 0.367 30.015 29.700 -0.086 0.000 0.763 59 E HN 0.178 nan 8.360 nan 0.000 0.491 60 A N 1.469 124.286 122.820 -0.006 0.000 3.453 60 A HA 0.315 4.635 4.320 0.000 0.000 0.262 60 A C -0.494 177.104 177.584 0.025 0.000 1.026 60 A CA -0.588 51.435 52.037 -0.023 0.000 0.938 60 A CB 0.129 19.108 19.000 -0.035 0.000 1.246 60 A HN 0.269 nan 8.150 nan 0.000 0.546 61 M N 1.806 121.425 119.600 0.033 0.000 2.185 61 M HA 0.376 4.856 4.480 0.000 0.000 0.357 61 M C -2.662 173.645 176.300 0.012 0.000 1.260 61 M CA -1.653 53.672 55.300 0.041 0.000 1.124 61 M CB 1.125 33.718 32.600 -0.011 0.000 1.600 61 M HN 0.142 nan 8.290 nan 0.000 0.467 62 P HA 0.142 nan 4.420 nan 0.000 0.274 62 P C -0.322 177.028 177.300 0.083 0.000 1.231 62 P CA -0.038 63.087 63.100 0.041 0.000 0.790 62 P CB 0.677 32.401 31.700 0.039 0.000 0.951 63 A N 2.837 125.714 122.820 0.095 0.000 1.896 63 A HA -0.280 4.040 4.320 0.000 0.000 0.220 63 A C 1.964 179.653 177.584 0.174 0.000 1.206 63 A CA 1.790 53.932 52.037 0.175 0.000 0.647 63 A CB -1.269 17.816 19.000 0.142 0.000 0.828 63 A HN 0.534 nan 8.150 nan 0.000 0.455 64 E N -0.123 120.131 120.200 0.090 0.000 2.118 64 E HA -0.180 4.170 4.350 0.000 0.000 0.195 64 E C 2.009 178.610 176.600 0.002 0.000 0.992 64 E CA 1.377 57.800 56.400 0.038 0.000 0.804 64 E CB -0.396 29.319 29.700 0.025 0.000 0.741 64 E HN 0.777 nan 8.360 nan 0.000 0.458 65 E N -0.138 120.076 120.200 0.023 0.000 2.106 65 E HA -0.149 4.201 4.350 0.000 0.000 0.192 65 E C 1.998 178.566 176.600 -0.053 0.000 0.984 65 E CA 0.488 56.879 56.400 -0.015 0.000 0.806 65 E CB -0.299 29.404 29.700 0.006 0.000 0.750 65 E HN 0.175 nan 8.360 nan 0.000 0.458 66 F N 2.167 122.036 119.950 -0.135 0.000 2.046 66 F HA -0.217 4.310 4.527 0.000 0.000 0.297 66 F C 2.213 177.899 175.800 -0.190 0.000 1.123 66 F CA 1.176 59.085 58.000 -0.152 0.000 1.199 66 F CB -0.590 38.387 39.000 -0.038 0.000 0.972 66 F HN -0.248 nan 8.300 nan 0.000 0.474 67 V N 0.715 120.419 119.914 -0.351 0.000 2.469 67 V HA -0.231 3.889 4.120 0.000 0.000 0.251 67 V C 2.760 178.509 176.094 -0.576 0.000 1.064 67 V CA 1.821 63.816 62.300 -0.507 0.000 1.066 67 V CB -1.821 29.885 31.823 -0.196 0.000 0.667 67 V HN 0.581 nan 8.190 nan 0.000 0.461 68 G N -1.083 107.494 108.800 -0.372 0.000 2.422 68 G HA2 -0.273 3.687 3.960 0.000 0.000 0.218 68 G HA3 -0.273 3.687 3.960 0.000 0.000 0.218 68 G C 1.606 176.270 174.900 -0.394 0.000 1.140 68 G CA 1.028 45.931 45.100 -0.327 0.000 0.775 68 G HN 0.445 nan 8.290 nan 0.000 0.545 69 M N 0.980 120.293 119.600 -0.478 0.000 2.160 69 M HA -0.015 4.465 4.480 0.000 0.000 0.264 69 M C 2.706 178.532 176.300 -0.790 0.000 1.073 69 M CA 1.633 56.531 55.300 -0.670 0.000 1.142 69 M CB -0.063 32.096 32.600 -0.735 0.000 1.358 69 M HN 0.167 nan 8.290 nan 0.000 0.422 70 V N -1.098 118.308 119.914 -0.847 0.000 2.427 70 V HA -0.125 3.995 4.120 0.000 0.000 0.248 70 V C 2.042 177.555 176.094 -0.968 0.000 1.051 70 V CA 2.135 63.892 62.300 -0.904 0.000 1.048 70 V CB -1.487 29.651 31.823 -1.142 0.000 0.666 70 V HN 0.676 nan 8.190 nan 0.000 0.456 71 S N 1.508 116.468 115.700 -1.233 0.000 2.562 71 S HA 0.075 4.545 4.470 0.000 0.000 0.221 71 S C 1.248 175.483 174.600 -0.609 0.000 0.975 71 S CA 0.339 57.681 58.200 -1.430 0.000 0.918 71 S CB -0.951 60.982 63.200 -2.112 0.000 0.772 71 S HN 1.138 nan 8.310 nan 0.000 0.531 72 S N 0.960 116.407 115.700 -0.422 0.000 2.573 72 S HA 0.282 4.752 4.470 0.000 0.000 0.277 72 S C 0.780 175.355 174.600 -0.042 0.000 1.346 72 S CA -0.486 57.632 58.200 -0.138 0.000 1.034 72 S CB 0.750 64.000 63.200 0.083 0.000 0.879 72 S HN 0.207 nan 8.310 nan 0.000 0.528 73 K N 1.134 121.547 120.400 0.020 0.000 2.280 73 K HA -0.075 4.245 4.320 0.000 0.000 0.202 73 K C 1.971 178.627 176.600 0.093 0.000 1.047 73 K CA 1.540 57.857 56.287 0.050 0.000 0.942 73 K CB -0.280 32.243 32.500 0.038 0.000 0.739 73 K HN 0.803 nan 8.250 nan 0.000 0.457 74 Q N -1.003 118.883 119.800 0.144 0.000 2.403 74 Q HA 0.075 4.415 4.340 0.000 0.000 0.203 74 Q C 0.644 176.806 176.000 0.271 0.000 0.932 74 Q CA 0.081 56.008 55.803 0.207 0.000 0.945 74 Q CB 0.687 29.561 28.738 0.227 0.000 1.045 74 Q HN 0.043 nan 8.270 nan 0.000 0.511 75 V N -0.696 119.314 119.914 0.161 0.000 5.356 75 V HA 0.058 4.178 4.120 0.000 0.000 0.145 75 V C 1.218 177.441 176.094 0.215 0.000 0.911 75 V CA -0.311 62.038 62.300 0.082 0.000 1.415 75 V CB -0.076 31.575 31.823 -0.286 0.000 2.421 75 V HN 0.113 nan 8.190 nan 0.000 0.351 76 L N 0.771 122.016 121.223 0.036 0.000 2.567 76 L HA 0.238 4.578 4.340 0.000 0.000 0.225 76 L C 2.299 179.293 176.870 0.207 0.000 1.119 76 L CA 0.987 55.922 54.840 0.158 0.000 0.871 76 L CB -0.610 41.525 42.059 0.127 0.000 1.036 76 L HN 0.698 nan 8.230 nan 0.000 0.459 77 G N -0.359 108.499 108.800 0.096 0.000 2.432 77 G HA2 -0.241 3.720 3.960 0.000 0.000 0.219 77 G HA3 -0.241 3.720 3.960 0.000 0.000 0.219 77 G C 0.605 175.590 174.900 0.141 0.000 1.135 77 G CA 0.078 45.262 45.100 0.140 0.000 0.767 77 G HN 0.295 nan 8.290 nan 0.000 0.550 78 D N 0.983 121.454 120.400 0.118 0.000 2.472 78 D HA 0.094 4.734 4.640 0.000 0.000 0.248 78 D C -1.408 174.951 176.300 0.099 0.000 1.174 78 D CA -1.675 52.384 54.000 0.097 0.000 0.883 78 D CB 1.502 42.358 40.800 0.093 0.000 1.149 78 D HN 0.070 nan 8.370 nan 0.000 0.488 79 P HA -0.027 nan 4.420 nan 0.000 0.233 79 P C 0.876 178.208 177.300 0.053 0.000 1.167 79 P CA 0.880 64.012 63.100 0.053 0.000 0.770 79 P CB 0.164 31.881 31.700 0.030 0.000 0.837 80 T N -4.148 110.452 114.554 0.076 0.000 3.107 80 T HA 0.174 4.524 4.350 0.000 0.000 0.249 80 T C 0.340 175.151 174.700 0.184 0.000 1.096 80 T CA -0.178 61.995 62.100 0.121 0.000 1.012 80 T CB -0.464 68.466 68.868 0.103 0.000 0.977 80 T HN -0.117 nan 8.240 nan 0.000 0.527 81 L N 2.662 123.969 121.223 0.141 0.000 2.280 81 L HA 0.629 4.969 4.340 0.000 0.000 0.287 81 L C -0.878 176.088 176.870 0.160 0.000 1.023 81 L CA -0.821 54.101 54.840 0.138 0.000 0.819 81 L CB 1.053 43.182 42.059 0.116 0.000 1.212 81 L HN -0.063 nan 8.230 nan 0.000 0.420 82 R N 2.956 123.563 120.500 0.178 0.000 2.532 82 R HA 0.813 5.153 4.340 0.000 0.000 0.295 82 R C -0.252 176.097 176.300 0.081 0.000 0.968 82 R CA -0.403 55.781 56.100 0.140 0.000 0.916 82 R CB 1.534 31.954 30.300 0.201 0.000 1.124 82 R HN 0.821 nan 8.270 nan 0.000 0.463 83 T N -1.919 112.658 114.554 0.037 0.000 2.812 83 T HA 0.494 4.844 4.350 0.000 0.000 0.294 83 T C -0.919 173.730 174.700 -0.085 0.000 1.159 83 T CA -0.896 61.158 62.100 -0.076 0.000 1.008 83 T CB 2.428 71.297 68.868 0.002 0.000 1.289 83 T HN 0.378 nan 8.240 nan 0.000 0.514 84 Q N 0.348 120.029 119.800 -0.198 0.000 2.406 84 Q HA 0.246 4.586 4.340 0.000 0.000 0.244 84 Q C -1.789 174.113 176.000 -0.164 0.000 0.884 84 Q CA -0.451 55.286 55.803 -0.110 0.000 0.813 84 Q CB 0.943 29.590 28.738 -0.152 0.000 1.368 84 Q HN 0.891 nan 8.270 nan 0.000 0.439 85 H N 3.131 122.153 119.070 -0.079 0.000 2.745 85 H HA 0.196 4.752 4.556 0.000 0.000 0.235 85 H C -0.876 174.486 175.328 0.057 0.000 1.815 85 H CA -0.075 55.943 56.048 -0.050 0.000 1.321 85 H CB -0.263 29.362 29.762 -0.229 0.000 1.716 85 H HN 0.347 nan 8.280 nan 0.000 0.546 86 F N 2.235 122.153 119.950 -0.053 0.000 2.541 86 F HA 0.150 4.677 4.527 0.000 0.000 0.378 86 F C 0.088 175.898 175.800 0.016 0.000 1.068 86 F CA -0.707 57.276 58.000 -0.028 0.000 1.199 86 F CB 0.034 38.995 39.000 -0.064 0.000 1.091 86 F HN 0.290 nan 8.300 nan 0.000 0.555 87 I N 6.100 126.506 120.570 -0.273 0.000 2.331 87 I HA 0.394 4.564 4.170 0.000 0.000 0.292 87 I C 0.759 176.669 176.117 -0.345 0.000 0.998 87 I CA -0.141 61.035 61.300 -0.207 0.000 1.267 87 I CB 1.013 38.938 38.000 -0.125 0.000 1.386 87 I HN 0.706 nan 8.210 nan 0.000 0.476 88 G N 3.744 112.439 108.800 -0.176 0.000 3.310 88 G HA2 0.477 4.437 3.960 0.000 0.000 0.176 88 G HA3 0.477 4.437 3.960 0.000 0.000 0.176 88 G C 0.203 175.064 174.900 -0.065 0.000 1.307 88 G CA -0.545 44.474 45.100 -0.134 0.000 0.935 88 G HN 0.712 nan 8.290 nan 0.000 0.628 89 G N -0.298 108.481 108.800 -0.035 0.000 2.265 89 G HA2 0.421 4.381 3.960 0.000 0.000 0.240 89 G HA3 0.421 4.381 3.960 0.000 0.000 0.240 89 G C -0.281 174.579 174.900 -0.067 0.000 1.270 89 G CA 0.525 45.604 45.100 -0.035 0.000 0.901 89 G HN 0.493 nan 8.290 nan 0.000 0.507 90 T N 1.486 115.984 114.554 -0.095 0.000 2.907 90 T HA 0.673 5.023 4.350 0.000 0.000 0.292 90 T C -0.142 174.370 174.700 -0.314 0.000 1.043 90 T CA -0.669 61.280 62.100 -0.252 0.000 1.003 90 T CB 2.051 70.775 68.868 -0.240 0.000 1.084 90 T HN 0.671 nan 8.240 nan 0.000 0.483 91 R N 1.041 121.246 120.500 -0.493 0.000 2.515 91 R HA 0.445 4.785 4.340 0.000 0.000 0.291 91 R C -1.866 174.194 176.300 -0.399 0.000 1.046 91 R CA -0.669 55.242 56.100 -0.314 0.000 0.914 91 R CB 1.269 31.457 30.300 -0.187 0.000 1.191 91 R HN 0.641 nan 8.270 nan 0.000 0.435 92 W N 2.271 123.565 121.300 -0.009 0.000 2.448 92 W HA 0.424 5.084 4.660 0.000 0.000 0.339 92 W C -0.057 176.461 176.519 -0.001 0.000 1.124 92 W CA -0.396 56.931 57.345 -0.031 0.000 1.262 92 W CB 1.389 30.823 29.460 -0.042 0.000 1.251 92 W HN 0.455 nan 8.180 nan 0.000 0.597 93 E N 2.272 122.645 120.200 0.288 0.000 2.378 93 E HA 0.081 4.431 4.350 0.000 0.000 0.282 93 E C -1.094 175.599 176.600 0.155 0.000 0.910 93 E CA -0.704 55.808 56.400 0.187 0.000 0.816 93 E CB 0.849 30.674 29.700 0.208 0.000 1.359 93 E HN 0.365 nan 8.360 nan 0.000 0.397 94 K N 3.748 124.216 120.400 0.113 0.000 2.412 94 K HA 0.110 4.430 4.320 0.000 0.000 0.284 94 K C 0.340 177.013 176.600 0.123 0.000 1.046 94 K CA -0.051 56.298 56.287 0.104 0.000 0.999 94 K CB 0.867 33.416 32.500 0.082 0.000 0.941 94 K HN 0.346 nan 8.250 nan 0.000 0.474 95 V N 2.395 122.399 119.914 0.150 0.000 2.492 95 V HA -0.006 4.114 4.120 0.000 0.000 0.241 95 V C 0.399 176.568 176.094 0.125 0.000 1.041 95 V CA 0.915 63.301 62.300 0.143 0.000 1.057 95 V CB 0.619 32.545 31.823 0.172 0.000 0.711 95 V HN 0.794 nan 8.190 nan 0.000 0.468 96 S N -1.831 113.956 115.700 0.146 0.000 2.840 96 S HA 0.357 4.827 4.470 0.000 0.000 0.307 96 S C 0.582 175.272 174.600 0.150 0.000 1.180 96 S CA -0.614 57.659 58.200 0.121 0.000 0.846 96 S CB 1.577 64.837 63.200 0.100 0.000 1.233 96 S HN 0.178 nan 8.310 nan 0.000 0.548 97 E N 1.600 121.868 120.200 0.113 0.000 2.150 97 E HA -0.129 4.221 4.350 0.000 0.000 0.193 97 E C 0.559 177.237 176.600 0.129 0.000 0.985 97 E CA 1.296 57.763 56.400 0.112 0.000 0.814 97 E CB -0.122 29.611 29.700 0.056 0.000 0.752 97 E HN 0.661 nan 8.360 nan 0.000 0.466 98 D N -0.730 119.730 120.400 0.101 0.000 2.469 98 D HA 0.063 4.703 4.640 0.000 0.000 0.215 98 D C -0.061 176.356 176.300 0.195 0.000 1.154 98 D CA -0.038 53.971 54.000 0.017 0.000 0.832 98 D CB 0.105 40.868 40.800 -0.062 0.000 1.008 98 D HN -0.006 nan 8.370 nan 0.000 0.506 99 E N -0.161 120.240 120.200 0.334 0.000 2.288 99 E HA 0.649 4.999 4.350 0.000 0.000 0.268 99 E C -1.219 175.621 176.600 0.400 0.000 0.885 99 E CA -1.098 55.531 56.400 0.382 0.000 0.767 99 E CB 3.250 33.087 29.700 0.228 0.000 1.220 99 E HN -0.166 nan 8.360 nan 0.000 0.427 100 V N 3.076 123.217 119.914 0.378 0.000 2.932 100 V HA 0.388 4.508 4.120 0.000 0.000 0.307 100 V C -0.848 175.440 176.094 0.323 0.000 1.147 100 V CA -0.630 61.798 62.300 0.212 0.000 0.951 100 V CB 2.055 33.766 31.823 -0.187 0.000 1.031 100 V HN 0.596 nan 8.190 nan 0.000 0.426 101 I N 2.727 123.434 120.570 0.229 0.000 2.460 101 I HA 0.739 4.909 4.170 0.000 0.000 0.298 101 I C 0.574 176.714 176.117 0.038 0.000 0.989 101 I CA -0.359 60.976 61.300 0.058 0.000 1.173 101 I CB 2.064 40.005 38.000 -0.098 0.000 1.338 101 I HN 0.749 nan 8.210 nan 0.000 0.456 102 G N 4.895 113.576 108.800 -0.197 0.000 2.590 102 G HA2 0.584 4.544 3.960 0.000 0.000 0.310 102 G HA3 0.584 4.544 3.960 0.000 0.000 0.310 102 G C -1.719 172.466 174.900 -1.191 0.000 1.347 102 G CA -0.249 44.435 45.100 -0.694 0.000 0.963 102 G HN 0.376 nan 8.290 nan 0.000 0.494 103 Y N 2.457 122.133 120.300 -1.040 0.000 2.342 103 Y HA 0.424 4.974 4.550 0.000 0.000 0.338 103 Y C 0.418 175.781 175.900 -0.896 0.000 0.965 103 Y CA -0.582 57.067 58.100 -0.751 0.000 1.159 103 Y CB 1.385 39.576 38.460 -0.447 0.000 1.157 103 Y HN 0.428 nan 8.280 nan 0.000 0.486 104 H N 2.718 121.581 119.070 -0.345 0.000 2.600 104 H HA 0.299 4.855 4.556 0.000 0.000 0.357 104 H C -0.881 174.334 175.328 -0.187 0.000 1.106 104 H CA -1.004 54.853 56.048 -0.318 0.000 1.193 104 H CB 1.757 31.259 29.762 -0.433 0.000 1.594 104 H HN 0.644 nan 8.280 nan 0.000 0.526 105 Q N 1.773 121.568 119.800 -0.007 0.000 2.293 105 Q HA 0.391 4.731 4.340 0.000 0.000 0.251 105 Q C -0.753 175.254 176.000 0.013 0.000 0.930 105 Q CA -0.539 55.266 55.803 0.004 0.000 0.893 105 Q CB 1.412 30.155 28.738 0.009 0.000 1.215 105 Q HN 0.257 nan 8.270 nan 0.000 0.425 106 L N 1.959 123.194 121.223 0.021 0.000 2.436 106 L HA 0.431 4.771 4.340 0.000 0.000 0.268 106 L C -0.932 175.928 176.870 -0.016 0.000 0.974 106 L CA -0.168 54.690 54.840 0.029 0.000 0.826 106 L CB 2.024 44.122 42.059 0.065 0.000 1.291 106 L HN 0.470 nan 8.230 nan 0.000 0.406 107 R N 3.493 123.995 120.500 0.003 0.000 2.435 107 R HA 0.651 4.991 4.340 0.000 0.000 0.308 107 R C -1.896 174.301 176.300 -0.173 0.000 0.975 107 R CA -0.431 55.597 56.100 -0.119 0.000 0.867 107 R CB 1.464 31.762 30.300 -0.003 0.000 1.171 107 R HN 0.423 nan 8.270 nan 0.000 0.470 108 V N 7.045 126.769 119.914 -0.318 0.000 2.275 108 V HA 0.332 4.453 4.120 0.000 0.000 0.272 108 V C -2.066 173.775 176.094 -0.421 0.000 1.028 108 V CA -1.703 60.346 62.300 -0.418 0.000 0.810 108 V CB 1.186 32.712 31.823 -0.494 0.000 1.043 108 V HN 0.658 nan 8.190 nan 0.000 0.453 109 P HA 0.362 nan 4.420 nan 0.000 0.281 109 P C -0.923 176.221 177.300 -0.261 0.000 1.252 109 P CA -0.112 62.742 63.100 -0.409 0.000 0.778 109 P CB 0.841 32.064 31.700 -0.795 0.000 0.895 110 H N 0.785 119.981 119.070 0.211 0.000 2.495 110 H HA 0.520 5.077 4.556 0.000 0.000 0.348 110 H C -0.147 175.202 175.328 0.035 0.000 1.113 110 H CA -0.387 55.710 56.048 0.082 0.000 1.195 110 H CB 1.995 31.782 29.762 0.041 0.000 1.521 110 H HN 0.353 nan 8.280 nan 0.000 0.509 111 Q N 2.554 122.389 119.800 0.058 0.000 2.269 111 Q HA 0.380 4.720 4.340 0.000 0.000 0.263 111 Q C -1.090 174.806 176.000 -0.175 0.000 0.983 111 Q CA -0.826 54.907 55.803 -0.118 0.000 0.777 111 Q CB 1.271 29.896 28.738 -0.188 0.000 1.273 111 Q HN 0.601 nan 8.270 nan 0.000 0.440 112 R N 2.569 122.928 120.500 -0.236 0.000 2.368 112 R HA 0.414 4.754 4.340 0.000 0.000 0.302 112 R C -1.111 175.038 176.300 -0.252 0.000 1.002 112 R CA -0.311 55.699 56.100 -0.149 0.000 0.929 112 R CB 1.062 31.290 30.300 -0.121 0.000 1.073 112 R HN 0.504 nan 8.270 nan 0.000 0.464 113 Y N 0.887 121.166 120.300 -0.034 0.000 2.567 113 Y HA 0.174 4.724 4.550 0.000 0.000 0.333 113 Y C 1.410 177.293 175.900 -0.028 0.000 1.106 113 Y CA -0.754 57.327 58.100 -0.032 0.000 1.157 113 Y CB 1.071 39.516 38.460 -0.026 0.000 1.277 113 Y HN 0.366 nan 8.280 nan 0.000 0.490 114 K N 0.634 121.120 120.400 0.143 0.000 2.009 114 K HA -0.147 4.173 4.320 0.000 0.000 0.210 114 K C -0.515 176.122 176.600 0.062 0.000 1.049 114 K CA 2.167 58.495 56.287 0.068 0.000 0.929 114 K CB -0.360 32.169 32.500 0.048 0.000 0.714 114 K HN 0.985 nan 8.250 nan 0.000 0.440 115 D N -3.518 116.921 120.400 0.065 0.000 2.610 115 D HA 0.029 4.669 4.640 0.000 0.000 0.271 115 D C 0.549 176.851 176.300 0.003 0.000 1.174 115 D CA -0.228 53.790 54.000 0.030 0.000 0.949 115 D CB 0.490 41.297 40.800 0.012 0.000 1.430 115 D HN -0.006 nan 8.370 nan 0.000 0.467 116 T N -3.582 110.961 114.554 -0.019 0.000 2.996 116 T HA -0.193 4.157 4.350 0.000 0.000 0.271 116 T C 1.595 176.233 174.700 -0.103 0.000 1.126 116 T CA 1.766 63.831 62.100 -0.058 0.000 1.103 116 T CB -1.129 67.715 68.868 -0.040 0.000 0.870 116 T HN 0.637 nan 8.240 nan 0.000 0.528 117 T N -0.420 114.085 114.554 -0.082 0.000 3.035 117 T HA 0.078 4.428 4.350 0.000 0.000 0.268 117 T C 1.304 175.908 174.700 -0.160 0.000 1.109 117 T CA 0.669 62.713 62.100 -0.093 0.000 1.119 117 T CB -0.883 67.954 68.868 -0.051 0.000 0.900 117 T HN 0.478 nan 8.240 nan 0.000 0.503 118 M N -0.146 119.315 119.600 -0.232 0.000 2.576 118 M HA -0.201 4.279 4.480 0.000 0.000 0.200 118 M C 0.717 176.928 176.300 -0.149 0.000 0.487 118 M CA 0.774 55.774 55.300 -0.501 0.000 0.553 118 M CB -1.227 30.826 32.600 -0.911 0.000 2.042 118 M HN 0.342 nan 8.290 nan 0.000 0.758 119 K N 0.209 120.611 120.400 0.002 0.000 2.379 119 K HA 0.151 4.471 4.320 0.000 0.000 0.194 119 K C 0.595 177.260 176.600 0.109 0.000 1.031 119 K CA 0.456 56.772 56.287 0.048 0.000 1.037 119 K CB 0.464 32.972 32.500 0.014 0.000 0.824 119 K HN 0.461 nan 8.250 nan 0.000 0.516 120 E N 1.232 121.535 120.200 0.172 0.000 2.260 120 E HA 0.172 4.522 4.350 0.000 0.000 0.266 120 E C -1.398 175.276 176.600 0.122 0.000 0.887 120 E CA -0.482 55.990 56.400 0.119 0.000 0.777 120 E CB 1.880 31.614 29.700 0.057 0.000 1.205 120 E HN -0.217 nan 8.360 nan 0.000 0.414 121 V N 3.955 123.848 119.914 -0.034 0.000 2.530 121 V HA 0.099 4.219 4.120 0.000 0.000 0.282 121 V C 1.339 177.330 176.094 -0.172 0.000 1.048 121 V CA 0.526 62.665 62.300 -0.268 0.000 0.997 121 V CB 1.178 32.796 31.823 -0.341 0.000 0.987 121 V HN 0.934 nan 8.190 nan 0.000 0.477 122 T N 1.078 115.524 114.554 -0.180 0.000 3.015 122 T HA 0.351 4.701 4.350 0.000 0.000 0.250 122 T C 0.220 174.836 174.700 -0.139 0.000 1.057 122 T CA 0.256 62.285 62.100 -0.118 0.000 1.066 122 T CB 0.162 68.987 68.868 -0.071 0.000 0.959 122 T HN 0.688 nan 8.240 nan 0.000 0.488 123 M N -0.947 118.538 119.600 -0.191 0.000 2.523 123 M HA 0.617 5.097 4.480 0.000 0.000 0.287 123 M C -2.483 173.680 176.300 -0.228 0.000 1.160 123 M CA -0.946 54.241 55.300 -0.187 0.000 0.902 123 M CB 2.021 34.533 32.600 -0.146 0.000 1.752 123 M HN -0.246 nan 8.290 nan 0.000 0.504 124 K N 0.702 120.955 120.400 -0.246 0.000 2.395 124 K HA 0.938 5.258 4.320 0.000 0.000 0.247 124 K C -0.770 175.742 176.600 -0.146 0.000 0.973 124 K CA -1.123 54.997 56.287 -0.278 0.000 0.828 124 K CB 2.634 34.733 32.500 -0.669 0.000 1.272 124 K HN 0.978 nan 8.250 nan 0.000 0.439 125 G N 1.978 110.756 108.800 -0.037 0.000 1.980 125 G HA2 0.206 4.166 3.960 0.000 0.000 0.298 125 G HA3 0.206 4.166 3.960 0.000 0.000 0.298 125 G C -1.720 173.444 174.900 0.440 0.000 1.505 125 G CA -0.600 44.596 45.100 0.159 0.000 1.158 125 G HN 0.655 nan 8.290 nan 0.000 0.557 126 H N 1.358 120.587 119.070 0.265 0.000 2.581 126 H HA 0.635 5.191 4.556 0.000 0.000 0.308 126 H C 0.452 175.546 175.328 -0.391 0.000 1.040 126 H CA -0.530 55.509 56.048 -0.015 0.000 1.231 126 H CB 1.990 31.724 29.762 -0.045 0.000 1.396 126 H HN 0.681 nan 8.280 nan 0.000 0.467 127 A N 3.217 125.785 122.820 -0.420 0.000 2.310 127 A HA 0.347 4.667 4.320 0.000 0.000 0.299 127 A C -0.774 176.275 177.584 -0.891 0.000 1.147 127 A CA -0.643 50.916 52.037 -0.797 0.000 0.818 127 A CB 0.122 18.418 19.000 -1.174 0.000 1.096 127 A HN 0.802 nan 8.150 nan 0.000 0.495 128 H N 0.748 119.460 119.070 -0.598 0.000 2.539 128 H HA 0.600 5.156 4.556 0.000 0.000 0.332 128 H C 0.054 175.201 175.328 -0.302 0.000 1.031 128 H CA 0.300 56.048 56.048 -0.500 0.000 1.206 128 H CB 1.650 30.886 29.762 -0.876 0.000 1.446 128 H HN 0.789 nan 8.280 nan 0.000 0.496 129 S N 1.884 117.533 115.700 -0.084 0.000 2.607 129 S HA 0.841 5.311 4.470 0.000 0.000 0.273 129 S C -1.029 173.577 174.600 0.011 0.000 1.148 129 S CA -1.005 57.175 58.200 -0.033 0.000 0.833 129 S CB 1.813 64.969 63.200 -0.074 0.000 1.130 129 S HN 0.716 nan 8.310 nan 0.000 0.470 130 A N 1.574 124.409 122.820 0.025 0.000 2.267 130 A HA 0.603 4.923 4.320 0.000 0.000 0.315 130 A C -0.383 177.202 177.584 0.002 0.000 1.297 130 A CA -0.751 51.300 52.037 0.023 0.000 0.865 130 A CB -0.038 18.990 19.000 0.046 0.000 1.165 130 A HN 0.792 nan 8.150 nan 0.000 0.513 131 N N 2.566 121.236 118.700 -0.051 0.000 2.437 131 N HA 0.312 5.052 4.740 0.000 0.000 0.259 131 N C -1.225 174.100 175.510 -0.308 0.000 0.983 131 N CA -0.271 52.712 53.050 -0.112 0.000 0.937 131 N CB 1.464 39.872 38.487 -0.132 0.000 1.122 131 N HN 0.685 nan 8.380 nan 0.000 0.499 132 L N 4.216 125.242 121.223 -0.329 0.000 2.257 132 L HA 0.319 4.659 4.340 0.000 0.000 0.290 132 L C -0.602 175.900 176.870 -0.613 0.000 1.044 132 L CA -0.461 53.962 54.840 -0.696 0.000 0.810 132 L CB 0.258 41.879 42.059 -0.729 0.000 1.193 132 L HN 0.541 nan 8.230 nan 0.000 0.425 133 H N 4.305 122.917 119.070 -0.764 0.000 2.524 133 H HA 0.356 4.912 4.556 0.000 0.000 0.353 133 H C -1.215 173.603 175.328 -0.849 0.000 1.136 133 H CA -0.924 54.674 56.048 -0.749 0.000 1.193 133 H CB 1.688 31.186 29.762 -0.440 0.000 1.558 133 H HN 0.530 nan 8.280 nan 0.000 0.515 134 W N 2.771 123.708 121.300 -0.606 0.000 2.520 134 W HA 0.253 4.913 4.660 0.000 0.000 0.323 134 W C -1.140 174.988 176.519 -0.651 0.000 1.062 134 W CA -0.632 56.454 57.345 -0.431 0.000 1.215 134 W CB 1.028 30.283 29.460 -0.342 0.000 1.340 134 W HN 0.559 nan 8.180 nan 0.000 0.516 135 Y N 1.634 122.051 120.300 0.194 0.000 2.536 135 Y HA 0.444 4.994 4.550 0.000 0.000 0.347 135 Y C 0.289 176.400 175.900 0.352 0.000 1.000 135 Y CA -1.121 57.123 58.100 0.240 0.000 1.051 135 Y CB 1.827 40.458 38.460 0.286 0.000 1.259 135 Y HN -0.004 nan 8.280 nan 0.000 0.468 136 K N 1.605 122.280 120.400 0.458 0.000 2.443 136 K HA 0.268 4.588 4.320 0.000 0.000 0.252 136 K C -1.245 175.368 176.600 0.021 0.000 0.933 136 K CA -0.944 55.486 56.287 0.237 0.000 0.792 136 K CB 2.423 34.971 32.500 0.079 0.000 1.185 136 K HN 0.597 nan 8.250 nan 0.000 0.425 137 K N 4.396 124.538 120.400 -0.431 0.000 2.219 137 K HA 0.298 4.618 4.320 0.000 0.000 0.280 137 K C -0.540 175.810 176.600 -0.417 0.000 1.104 137 K CA -0.180 55.566 56.287 -0.903 0.000 0.925 137 K CB -0.040 31.497 32.500 -1.605 0.000 1.261 137 K HN 0.493 nan 8.250 nan 0.000 0.445 138 I N 4.241 124.657 120.570 -0.256 0.000 2.307 138 I HA 0.104 4.274 4.170 0.000 0.000 0.289 138 I C -0.501 175.535 176.117 -0.136 0.000 1.021 138 I CA -0.603 60.610 61.300 -0.146 0.000 1.224 138 I CB 1.236 39.196 38.000 -0.067 0.000 1.376 138 I HN 0.727 nan 8.210 nan 0.000 0.470 139 D N 5.388 125.711 120.400 -0.128 0.000 2.705 139 D HA -0.156 4.484 4.640 0.000 0.000 0.240 139 D C 1.005 177.236 176.300 -0.116 0.000 1.137 139 D CA 1.544 55.484 54.000 -0.100 0.000 0.677 139 D CB -0.868 39.896 40.800 -0.061 0.000 1.049 139 D HN 1.099 nan 8.370 nan 0.000 0.427 140 G N -1.592 107.105 108.800 -0.172 0.000 2.155 140 G HA2 -0.096 3.864 3.960 0.000 0.000 0.257 140 G HA3 -0.096 3.864 3.960 0.000 0.000 0.257 140 G C 0.350 175.137 174.900 -0.189 0.000 0.983 140 G CA 0.700 45.696 45.100 -0.172 0.000 0.676 140 G HN 1.527 nan 8.290 nan 0.000 0.528 141 V N -4.533 115.240 119.914 -0.234 0.000 2.808 141 V HA 0.796 4.916 4.120 0.000 0.000 0.308 141 V C -0.145 175.823 176.094 -0.210 0.000 1.099 141 V CA -2.191 60.014 62.300 -0.157 0.000 0.920 141 V CB 1.155 32.958 31.823 -0.033 0.000 1.014 141 V HN 0.368 nan 8.190 nan 0.000 0.425 142 W N 3.432 124.740 121.300 0.014 0.000 2.266 142 W HA 0.665 5.325 4.660 0.000 0.000 0.317 142 W C 0.409 177.007 176.519 0.133 0.000 1.310 142 W CA -0.013 57.364 57.345 0.053 0.000 1.207 142 W CB 1.103 30.549 29.460 -0.023 0.000 1.199 142 W HN 0.425 nan 8.180 nan 0.000 0.544 143 K N 3.560 124.198 120.400 0.397 0.000 2.375 143 K HA 0.332 4.653 4.320 0.000 0.000 0.249 143 K C -1.174 175.663 176.600 0.394 0.000 0.942 143 K CA -1.411 55.082 56.287 0.343 0.000 0.806 143 K CB 1.696 34.312 32.500 0.194 0.000 1.227 143 K HN 0.368 nan 8.250 nan 0.000 0.430 144 F N 1.778 121.851 119.950 0.205 0.000 2.502 144 F HA 0.207 4.734 4.527 0.000 0.000 0.371 144 F C 0.585 176.324 175.800 -0.101 0.000 1.083 144 F CA 0.104 58.091 58.000 -0.022 0.000 1.174 144 F CB 0.566 39.562 39.000 -0.008 0.000 1.096 144 F HN 0.639 nan 8.300 nan 0.000 0.545 145 A N 4.756 127.199 122.820 -0.630 0.000 2.535 145 A HA 0.684 5.004 4.320 0.000 0.000 0.273 145 A C 0.569 177.810 177.584 -0.572 0.000 1.267 145 A CA 0.327 52.107 52.037 -0.430 0.000 0.940 145 A CB -0.760 18.125 19.000 -0.192 0.000 1.101 145 A HN 1.396 nan 8.150 nan 0.000 0.521 146 G N -0.678 107.446 108.800 -1.128 0.000 2.361 146 G HA2 0.482 4.443 3.960 0.000 0.000 0.331 146 G HA3 0.482 4.443 3.960 0.000 0.000 0.331 146 G C -1.202 173.316 174.900 -0.637 0.000 1.324 146 G CA -0.254 44.483 45.100 -0.606 0.000 0.984 146 G HN 1.453 nan 8.290 nan 0.000 0.586 147 L N -2.885 118.317 121.223 -0.035 0.000 2.653 147 L HA 0.950 5.290 4.340 0.000 0.000 0.257 147 L C -1.198 175.759 176.870 0.146 0.000 0.969 147 L CA -1.173 53.629 54.840 -0.063 0.000 0.869 147 L CB 2.429 44.513 42.059 0.041 0.000 1.439 147 L HN 0.784 nan 8.230 nan 0.000 0.414 148 K N 3.104 123.496 120.400 -0.013 0.000 2.626 148 K HA 0.501 4.821 4.320 0.000 0.000 0.223 148 K C -2.762 173.908 176.600 0.117 0.000 0.992 148 K CA -1.516 54.833 56.287 0.102 0.000 1.024 148 K CB 1.775 34.261 32.500 -0.024 0.000 1.225 148 K HN 0.514 nan 8.250 nan 0.000 0.498 149 P HA 0.106 nan 4.420 nan 0.000 0.282 149 P C -1.059 176.314 177.300 0.121 0.000 1.262 149 P CA -0.227 62.969 63.100 0.159 0.000 0.773 149 P CB 1.153 32.946 31.700 0.156 0.000 0.879 150 D N 4.202 124.647 120.400 0.075 0.000 2.499 150 D HA 0.211 4.851 4.640 0.000 0.000 0.225 150 D C 0.013 176.342 176.300 0.048 0.000 1.124 150 D CA -0.584 53.466 54.000 0.083 0.000 0.938 150 D CB -0.472 40.377 40.800 0.081 0.000 1.014 150 D HN 0.242 nan 8.370 nan 0.000 0.517 151 I N 4.147 124.731 120.570 0.023 0.000 2.389 151 I HA 0.091 4.261 4.170 0.000 0.000 0.295 151 I C 1.512 177.662 176.117 0.055 0.000 1.117 151 I CA -0.360 60.911 61.300 -0.048 0.000 1.317 151 I CB 0.628 38.533 38.000 -0.159 0.000 1.431 151 I HN 0.124 nan 8.210 nan 0.000 0.521 152 R N 6.370 126.928 120.500 0.096 0.000 2.062 152 R HA 0.018 4.358 4.340 0.000 0.000 0.229 152 R C -0.123 176.395 176.300 0.364 0.000 1.128 152 R CA 1.412 57.654 56.100 0.236 0.000 0.960 152 R CB 0.118 30.622 30.300 0.340 0.000 0.855 152 R HN 0.795 nan 8.270 nan 0.000 0.432 153 W N -2.872 118.468 121.300 0.067 0.000 2.989 153 W HA 0.658 5.318 4.660 0.000 0.000 0.344 153 W C -0.982 175.632 176.519 0.157 0.000 1.233 153 W CA -1.135 56.264 57.345 0.091 0.000 1.187 153 W CB 0.292 29.786 29.460 0.056 0.000 1.443 153 W HN 0.040 nan 8.180 nan 0.000 0.573 154 G N 0.456 109.403 108.800 0.246 0.000 2.612 154 G HA2 0.482 4.442 3.960 0.000 0.000 0.298 154 G HA3 0.482 4.442 3.960 0.000 0.000 0.298 154 G C -1.953 173.063 174.900 0.193 0.000 1.336 154 G CA -0.775 44.346 45.100 0.035 0.000 0.953 154 G HN 0.544 nan 8.290 nan 0.000 0.482 155 E N 0.431 120.672 120.200 0.070 0.000 2.231 155 E HA 0.602 4.952 4.350 0.000 0.000 0.277 155 E C -0.011 176.535 176.600 -0.089 0.000 0.999 155 E CA -0.334 56.047 56.400 -0.031 0.000 0.827 155 E CB 0.771 30.425 29.700 -0.077 0.000 1.101 155 E HN 0.363 nan 8.360 nan 0.000 0.393 156 F N 1.123 121.074 119.950 0.000 0.000 2.183 156 F HA -0.335 4.192 4.527 0.000 0.000 0.318 156 F C 0.528 176.324 175.800 -0.007 0.000 0.915 156 F CA 0.968 58.928 58.000 -0.066 0.000 0.912 156 F CB -0.752 38.104 39.000 -0.241 0.000 4.135 156 F HN 0.573 nan 8.300 nan 0.000 0.137 157 D N 0.379 120.902 120.400 0.204 0.000 2.634 157 D HA 0.225 4.865 4.640 0.000 0.000 0.318 157 D C 0.584 176.937 176.300 0.087 0.000 1.226 157 D CA -0.178 53.891 54.000 0.116 0.000 0.899 157 D CB -0.050 40.779 40.800 0.048 0.000 1.025 157 D HN 0.282 nan 8.370 nan 0.000 0.501 158 F N 1.462 121.432 119.950 0.032 0.000 2.234 158 F HA -0.153 4.374 4.527 0.000 0.000 0.299 158 F C 1.487 177.307 175.800 0.034 0.000 1.087 158 F CA 1.416 59.422 58.000 0.010 0.000 1.340 158 F CB 0.375 39.408 39.000 0.055 0.000 1.031 158 F HN 0.012 nan 8.300 nan 0.000 0.500 159 D N 0.169 120.599 120.400 0.051 0.000 2.149 159 D HA -0.158 4.482 4.640 0.000 0.000 0.198 159 D C 2.214 178.451 176.300 -0.106 0.000 0.990 159 D CA 1.404 55.408 54.000 0.007 0.000 0.839 159 D CB -0.208 40.659 40.800 0.112 0.000 0.948 159 D HN 0.342 nan 8.370 nan 0.000 0.460 160 R N -0.068 120.363 120.500 -0.114 0.000 2.240 160 R HA 0.093 4.433 4.340 0.000 0.000 0.203 160 R C 1.939 178.098 176.300 -0.234 0.000 1.011 160 R CA 0.031 56.056 56.100 -0.126 0.000 1.007 160 R CB 0.137 30.388 30.300 -0.082 0.000 0.911 160 R HN 0.184 nan 8.270 nan 0.000 0.468 161 I N 0.327 120.651 120.570 -0.411 0.000 2.248 161 I HA -0.250 3.920 4.170 0.000 0.000 0.248 161 I C 0.839 176.485 176.117 -0.785 0.000 1.107 161 I CA 1.805 62.698 61.300 -0.680 0.000 1.373 161 I CB -0.321 37.049 38.000 -1.051 0.000 1.055 161 I HN 0.073 nan 8.210 nan 0.000 0.418 162 F N 0.257 120.030 119.950 -0.296 0.000 2.850 162 F HA 0.256 4.783 4.527 0.000 0.000 0.329 162 F C 1.660 177.385 175.800 -0.125 0.000 1.182 162 F CA -0.607 57.283 58.000 -0.182 0.000 1.270 162 F CB -0.449 38.443 39.000 -0.181 0.000 0.979 162 F HN -0.015 nan 8.300 nan 0.000 0.506 163 E N 0.451 120.653 120.200 0.003 0.000 2.136 163 E HA -0.261 4.089 4.350 0.000 0.000 0.202 163 E C 1.066 177.679 176.600 0.022 0.000 1.019 163 E CA 2.103 58.503 56.400 0.001 0.000 0.819 163 E CB 0.038 29.724 29.700 -0.024 0.000 0.739 163 E HN 0.404 nan 8.360 nan 0.000 0.458 164 D N -0.553 119.870 120.400 0.037 0.000 2.103 164 D HA -0.080 4.560 4.640 0.000 0.000 0.199 164 D C 1.980 178.312 176.300 0.053 0.000 0.978 164 D CA 1.322 55.340 54.000 0.030 0.000 0.829 164 D CB -0.754 40.065 40.800 0.031 0.000 0.981 164 D HN 0.266 nan 8.370 nan 0.000 0.464 165 G N 0.631 109.528 108.800 0.161 0.000 2.442 165 G HA2 -0.294 3.666 3.960 0.000 0.000 0.219 165 G HA3 -0.294 3.666 3.960 0.000 0.000 0.219 165 G C 1.638 176.658 174.900 0.199 0.000 1.141 165 G CA 0.506 45.773 45.100 0.277 0.000 0.763 165 G HN 0.219 nan 8.290 nan 0.000 0.554 166 R N 0.212 120.750 120.500 0.063 0.000 2.092 166 R HA 0.008 4.348 4.340 0.000 0.000 0.231 166 R C 2.472 178.785 176.300 0.022 0.000 1.119 166 R CA 1.324 57.421 56.100 -0.005 0.000 0.970 166 R CB -0.206 30.073 30.300 -0.035 0.000 0.864 166 R HN 0.457 nan 8.270 nan 0.000 0.440 167 E N -0.338 119.863 120.200 0.001 0.000 2.051 167 E HA -0.082 4.268 4.350 0.000 0.000 0.189 167 E C 1.912 178.475 176.600 -0.063 0.000 0.979 167 E CA 1.431 57.817 56.400 -0.023 0.000 0.803 167 E CB 0.062 29.742 29.700 -0.033 0.000 0.761 167 E HN 0.239 nan 8.360 nan 0.000 0.451 168 T N 0.749 115.206 114.554 -0.161 0.000 2.701 168 T HA -0.100 4.250 4.350 0.000 0.000 0.263 168 T C 1.553 176.058 174.700 -0.325 0.000 1.040 168 T CA 1.224 63.117 62.100 -0.347 0.000 1.147 168 T CB -0.269 68.193 68.868 -0.677 0.000 0.865 168 T HN 0.048 nan 8.240 nan 0.000 0.426 169 F N 1.114 121.096 119.950 0.053 0.000 2.179 169 F HA 0.287 4.815 4.527 0.000 0.000 0.292 169 F C 2.710 178.661 175.800 0.252 0.000 1.089 169 F CA 0.403 58.486 58.000 0.139 0.000 1.295 169 F CB -1.089 37.945 39.000 0.058 0.000 1.041 169 F HN 0.204 nan 8.300 nan 0.000 0.487 170 G N -0.882 108.105 108.800 0.311 0.000 2.679 170 G HA2 -0.113 3.847 3.960 0.000 0.000 0.212 170 G HA3 -0.113 3.847 3.960 0.000 0.000 0.212 170 G C -0.006 174.965 174.900 0.118 0.000 1.137 170 G CA 0.674 45.905 45.100 0.218 0.000 0.787 170 G HN 0.352 nan 8.290 nan 0.000 0.534 171 D N -0.983 119.473 120.400 0.094 0.000 2.911 171 D HA -0.159 4.481 4.640 0.000 0.000 0.227 171 D C 0.850 177.161 176.300 0.018 0.000 1.164 171 D CA 1.652 55.675 54.000 0.039 0.000 0.782 171 D CB -0.823 39.995 40.800 0.029 0.000 1.094 171 D HN 0.774 nan 8.370 nan 0.000 0.425 172 K N 0.000 120.412 120.400 0.020 0.000 2.780 172 K HA 0.000 4.320 4.320 0.000 0.000 0.191 172 K CA 0.000 56.295 56.287 0.013 0.000 0.838 172 K CB 0.000 32.512 32.500 0.020 0.000 1.064 172 K HN 0.000 nan 8.250 nan 0.000 0.543