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 1wk4_1_B DATA FIRST_RESID 1 DATA SEQUENCE VRIRRAGLED LPGVARVLVD TWRATYRGVV PEAFLEGLSY EGQAERWAQR DATA SEQUENCE LKTPTWPGRL FVAESESGEV VGFAAFGPDR ASGFPGYTAE LWAIYVLPTW DATA SEQUENCE QRKGLGRALF HEGARLLQAE GYGRXLVWVL KENPKGRGFY EHLGGVLLGE DATA SEQUENCE REIELGGAKL WEVAYGFDLG GHKW 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 0.000 176.103 176.094 0.014 0.000 1.182 1 V CA 0.000 62.311 62.300 0.018 0.000 1.235 1 V CB 0.000 31.845 31.823 0.036 0.000 1.184 2 R N 2.191 122.689 120.500 -0.003 0.000 2.774 2 R HA 0.904 5.247 4.340 0.004 0.000 0.272 2 R C -2.230 174.090 176.300 0.032 0.000 1.000 2 R CA -0.719 55.392 56.100 0.018 0.000 0.906 2 R CB 2.189 32.502 30.300 0.020 0.000 1.227 2 R HN 0.482 nan 8.270 nan 0.000 0.468 3 I N 1.550 122.155 120.570 0.059 0.000 2.607 3 I HA 0.619 4.792 4.170 0.004 0.000 0.305 3 I C -0.223 175.993 176.117 0.166 0.000 0.995 3 I CA -0.468 60.899 61.300 0.112 0.000 1.148 3 I CB 1.748 39.797 38.000 0.083 0.000 1.323 3 I HN 0.827 nan 8.210 nan 0.000 0.461 4 R N 2.783 123.441 120.500 0.263 0.000 2.825 4 R HA 0.523 4.865 4.340 0.004 0.000 0.274 4 R C -1.292 175.092 176.300 0.141 0.000 1.026 4 R CA -1.143 55.085 56.100 0.214 0.000 0.867 4 R CB 0.775 31.130 30.300 0.092 0.000 1.268 4 R HN 0.217 nan 8.270 nan 0.000 0.491 5 R N 0.515 120.965 120.500 -0.082 0.000 2.784 5 R HA 0.500 4.843 4.340 0.004 0.000 0.266 5 R C -0.239 175.994 176.300 -0.111 0.000 1.044 5 R CA 0.413 56.331 56.100 -0.304 0.000 1.151 5 R CB 0.640 30.764 30.300 -0.293 0.000 1.037 5 R HN 0.745 nan 8.270 nan 0.000 0.478 6 A N 0.285 123.045 122.820 -0.100 0.000 2.401 6 A HA 0.741 5.063 4.320 0.004 0.000 0.310 6 A C -0.050 177.509 177.584 -0.041 0.000 1.075 6 A CA -0.166 51.841 52.037 -0.050 0.000 0.746 6 A CB 2.056 21.030 19.000 -0.042 0.000 1.277 6 A HN 0.670 nan 8.150 nan 0.000 0.425 7 G N -0.688 108.091 108.800 -0.036 0.000 2.887 7 G HA2 0.493 4.456 3.960 0.004 0.000 0.277 7 G HA3 0.493 4.456 3.960 0.004 0.000 0.277 7 G C 0.557 175.438 174.900 -0.032 0.000 1.346 7 G CA -0.166 44.919 45.100 -0.024 0.000 1.058 7 G HN 1.101 nan 8.290 nan 0.000 0.535 8 L N -0.218 120.991 121.223 -0.024 0.000 2.131 8 L HA 0.014 4.356 4.340 0.004 0.000 0.210 8 L C 2.335 179.184 176.870 -0.034 0.000 1.092 8 L CA 2.381 57.205 54.840 -0.027 0.000 0.759 8 L CB -0.477 41.570 42.059 -0.021 0.000 0.903 8 L HN 0.803 nan 8.230 nan 0.000 0.435 9 E N -1.149 119.032 120.200 -0.031 0.000 2.401 9 E HA -0.224 4.129 4.350 0.004 0.000 0.199 9 E C 0.925 177.500 176.600 -0.041 0.000 1.023 9 E CA 1.176 57.557 56.400 -0.031 0.000 0.859 9 E CB 0.082 29.767 29.700 -0.024 0.000 0.780 9 E HN 0.601 nan 8.360 nan 0.000 0.523 10 D N -0.331 120.036 120.400 -0.056 0.000 2.380 10 D HA 0.024 4.667 4.640 0.004 0.000 0.212 10 D C 1.973 178.203 176.300 -0.116 0.000 1.021 10 D CA 0.026 53.979 54.000 -0.079 0.000 0.884 10 D CB 0.027 40.778 40.800 -0.083 0.000 1.001 10 D HN 0.208 nan 8.370 nan 0.000 0.506 11 L N 1.203 122.355 121.223 -0.117 0.000 2.151 11 L HA -0.181 4.162 4.340 0.004 0.000 0.215 11 L C -0.563 176.235 176.870 -0.119 0.000 1.084 11 L CA 1.532 56.284 54.840 -0.147 0.000 0.764 11 L CB -1.716 40.302 42.059 -0.068 0.000 0.891 11 L HN 0.059 nan 8.230 nan 0.000 0.435 12 P HA -0.104 nan 4.420 nan 0.000 0.217 12 P C 1.635 178.916 177.300 -0.031 0.000 1.150 12 P CA 1.574 64.655 63.100 -0.030 0.000 0.832 12 P CB -0.107 31.579 31.700 -0.022 0.000 0.787 13 G N -0.235 108.527 108.800 -0.063 0.000 2.404 13 G HA2 -0.207 3.755 3.960 0.004 0.000 0.215 13 G HA3 -0.207 3.755 3.960 0.004 0.000 0.215 13 G C 1.639 176.474 174.900 -0.108 0.000 1.174 13 G CA 0.613 45.678 45.100 -0.058 0.000 0.780 13 G HN 0.108 nan 8.290 nan 0.000 0.537 14 V N 1.823 121.589 119.914 -0.246 0.000 2.324 14 V HA -0.222 3.901 4.120 0.004 0.000 0.250 14 V C 3.348 179.197 176.094 -0.407 0.000 1.060 14 V CA 2.122 64.115 62.300 -0.512 0.000 1.042 14 V CB -0.962 30.279 31.823 -0.970 0.000 0.650 14 V HN 0.495 nan 8.190 nan 0.000 0.450 15 A N 1.320 123.989 122.820 -0.253 0.000 1.883 15 A HA -0.286 4.037 4.320 0.004 0.000 0.217 15 A C 2.333 179.869 177.584 -0.080 0.000 1.186 15 A CA 2.410 54.377 52.037 -0.118 0.000 0.624 15 A CB -0.533 18.470 19.000 0.004 0.000 0.822 15 A HN 0.732 nan 8.150 nan 0.000 0.444 16 R N -0.636 119.884 120.500 0.033 0.000 2.070 16 R HA -0.053 4.290 4.340 0.004 0.000 0.232 16 R C 1.738 178.029 176.300 -0.014 0.000 1.138 16 R CA 1.604 57.736 56.100 0.055 0.000 0.936 16 R CB -1.424 29.041 30.300 0.275 0.000 0.839 16 R HN 0.155 nan 8.270 nan 0.000 0.429 17 V N 1.894 121.834 119.914 0.043 0.000 2.277 17 V HA -0.302 3.821 4.120 0.004 0.000 0.253 17 V C 2.460 178.597 176.094 0.071 0.000 1.067 17 V CA 2.101 64.458 62.300 0.095 0.000 1.047 17 V CB -0.831 31.090 31.823 0.163 0.000 0.649 17 V HN 0.341 nan 8.190 nan 0.000 0.447 18 L N 0.128 121.369 121.223 0.031 0.000 1.976 18 L HA -0.121 4.221 4.340 0.004 0.000 0.209 18 L C 2.300 179.121 176.870 -0.082 0.000 1.071 18 L CA 2.252 57.032 54.840 -0.100 0.000 0.746 18 L CB -0.578 41.490 42.059 0.014 0.000 0.890 18 L HN 0.194 nan 8.230 nan 0.000 0.432 19 V N -0.801 119.034 119.914 -0.131 0.000 2.446 19 V HA -0.139 3.984 4.120 0.004 0.000 0.244 19 V C 2.272 178.331 176.094 -0.058 0.000 1.039 19 V CA 1.415 63.629 62.300 -0.144 0.000 1.045 19 V CB -0.920 30.649 31.823 -0.425 0.000 0.681 19 V HN 0.354 nan 8.190 nan 0.000 0.459 20 D N 0.686 121.014 120.400 -0.119 0.000 2.116 20 D HA -0.158 4.484 4.640 0.004 0.000 0.193 20 D C 2.280 178.637 176.300 0.095 0.000 0.998 20 D CA 2.145 56.151 54.000 0.010 0.000 0.836 20 D CB -0.320 40.522 40.800 0.071 0.000 0.951 20 D HN 0.399 nan 8.370 nan 0.000 0.449 21 T N -0.372 114.251 114.554 0.114 0.000 2.668 21 T HA -0.162 4.191 4.350 0.004 0.000 0.262 21 T C 1.637 176.464 174.700 0.212 0.000 1.045 21 T CA 0.971 63.161 62.100 0.150 0.000 1.152 21 T CB -0.583 68.401 68.868 0.194 0.000 0.864 21 T HN 0.261 nan 8.240 nan 0.000 0.419 22 W N 2.000 123.367 121.300 0.111 0.000 2.290 22 W HA -0.233 4.429 4.660 0.004 0.000 0.318 22 W C 2.674 179.372 176.519 0.298 0.000 1.248 22 W CA 1.730 59.247 57.345 0.287 0.000 1.263 22 W CB -0.164 29.390 29.460 0.156 0.000 1.147 22 W HN 0.174 nan 8.180 nan 0.000 0.494 23 R N -0.834 119.935 120.500 0.447 0.000 2.062 23 R HA -0.111 4.232 4.340 0.004 0.000 0.231 23 R C 2.359 178.775 176.300 0.194 0.000 1.136 23 R CA 1.565 57.858 56.100 0.322 0.000 0.948 23 R CB -1.090 29.331 30.300 0.202 0.000 0.845 23 R HN 0.158 nan 8.270 nan 0.000 0.430 24 A N -0.055 122.838 122.820 0.122 0.000 2.076 24 A HA -0.165 4.158 4.320 0.004 0.000 0.220 24 A C 1.930 179.489 177.584 -0.042 0.000 1.160 24 A CA 1.933 53.998 52.037 0.046 0.000 0.653 24 A CB -0.485 18.538 19.000 0.039 0.000 0.801 24 A HN 0.308 nan 8.150 nan 0.000 0.455 25 T N -2.079 112.398 114.554 -0.129 0.000 2.953 25 T HA 0.074 4.427 4.350 0.004 0.000 0.247 25 T C 0.857 175.227 174.700 -0.550 0.000 1.029 25 T CA 1.061 62.883 62.100 -0.464 0.000 1.144 25 T CB -0.202 68.133 68.868 -0.888 0.000 0.870 25 T HN 0.571 nan 8.240 nan 0.000 0.446 26 Y N 1.034 121.328 120.300 -0.011 0.000 2.571 26 Y HA 0.424 4.977 4.550 0.004 0.000 0.275 26 Y C 0.846 176.805 175.900 0.098 0.000 1.179 26 Y CA -0.797 57.316 58.100 0.022 0.000 1.242 26 Y CB -0.152 38.300 38.460 -0.014 0.000 1.126 26 Y HN -0.099 nan 8.280 nan 0.000 0.524 27 R N 1.185 121.793 120.500 0.180 0.000 2.345 27 R HA 0.356 4.699 4.340 0.004 0.000 0.331 27 R C 0.949 177.317 176.300 0.114 0.000 1.067 27 R CA 1.182 57.377 56.100 0.158 0.000 0.962 27 R CB -0.434 29.938 30.300 0.120 0.000 0.987 27 R HN 0.620 nan 8.270 nan 0.000 0.451 28 G N 1.763 110.637 108.800 0.124 0.000 2.428 28 G HA2 -0.250 3.713 3.960 0.004 0.000 0.199 28 G HA3 -0.250 3.713 3.960 0.004 0.000 0.199 28 G C 0.397 175.359 174.900 0.103 0.000 1.005 28 G CA 0.037 45.194 45.100 0.094 0.000 0.671 28 G HN 0.434 nan 8.290 nan 0.000 0.485 29 V N 0.567 120.563 119.914 0.137 0.000 2.492 29 V HA 0.302 4.425 4.120 0.004 0.000 0.241 29 V C 1.406 177.585 176.094 0.142 0.000 1.041 29 V CA 1.349 63.736 62.300 0.146 0.000 1.057 29 V CB 0.700 32.645 31.823 0.204 0.000 0.711 29 V HN 0.231 nan 8.190 nan 0.000 0.468 30 V N 1.559 121.586 119.914 0.187 0.000 2.472 30 V HA 0.359 4.481 4.120 0.004 0.000 0.290 30 V C -2.458 173.732 176.094 0.160 0.000 1.037 30 V CA -1.900 60.494 62.300 0.157 0.000 0.908 30 V CB 1.259 33.232 31.823 0.251 0.000 0.985 30 V HN 0.308 nan 8.190 nan 0.000 0.454 31 P HA 0.037 nan 4.420 nan 0.000 0.261 31 P C 0.726 178.128 177.300 0.169 0.000 1.203 31 P CA 0.217 63.389 63.100 0.120 0.000 0.767 31 P CB 0.548 32.303 31.700 0.092 0.000 0.785 32 E N 5.155 125.444 120.200 0.148 0.000 2.197 32 E HA -0.315 4.038 4.350 0.004 0.000 0.205 32 E C 1.756 178.443 176.600 0.145 0.000 1.029 32 E CA 2.304 58.794 56.400 0.150 0.000 0.828 32 E CB -0.732 29.033 29.700 0.110 0.000 0.737 32 E HN 0.463 nan 8.360 nan 0.000 0.464 33 A N 0.196 123.094 122.820 0.129 0.000 1.852 33 A HA -0.244 4.079 4.320 0.004 0.000 0.217 33 A C 2.280 179.934 177.584 0.117 0.000 1.215 33 A CA 1.977 54.077 52.037 0.105 0.000 0.641 33 A CB -1.506 17.553 19.000 0.098 0.000 0.838 33 A HN 0.516 nan 8.150 nan 0.000 0.450 34 F N -0.134 119.819 119.950 0.005 0.000 2.087 34 F HA -0.249 4.280 4.527 0.003 0.000 0.299 34 F C 1.956 177.726 175.800 -0.050 0.000 1.100 34 F CA 2.142 60.123 58.000 -0.032 0.000 1.226 34 F CB -0.319 38.666 39.000 -0.024 0.000 0.983 34 F HN 0.212 nan 8.300 nan 0.000 0.479 35 L N 0.840 122.236 121.223 0.288 0.000 1.989 35 L HA -0.238 4.105 4.340 0.004 0.000 0.211 35 L C 2.283 179.168 176.870 0.024 0.000 1.071 35 L CA 2.094 57.056 54.840 0.203 0.000 0.749 35 L CB -0.932 41.307 42.059 0.301 0.000 0.890 35 L HN 0.228 nan 8.230 nan 0.000 0.431 36 E N -1.127 119.093 120.200 0.033 0.000 2.358 36 E HA -0.046 4.306 4.350 0.004 0.000 0.195 36 E C 1.583 178.142 176.600 -0.068 0.000 1.010 36 E CA 0.585 56.986 56.400 0.002 0.000 0.856 36 E CB -0.264 29.454 29.700 0.031 0.000 0.795 36 E HN 0.595 nan 8.360 nan 0.000 0.504 37 G N 1.288 110.007 108.800 -0.136 0.000 3.262 37 G HA2 0.098 4.060 3.960 0.004 0.000 0.222 37 G HA3 0.098 4.060 3.960 0.004 0.000 0.222 37 G C 0.279 174.997 174.900 -0.303 0.000 1.269 37 G CA 0.213 45.183 45.100 -0.216 0.000 1.032 37 G HN -0.019 nan 8.290 nan 0.000 0.502 38 L N -0.227 120.857 121.223 -0.233 0.000 2.283 38 L HA 0.763 5.105 4.340 0.004 0.000 0.259 38 L C -0.288 176.514 176.870 -0.114 0.000 1.027 38 L CA -1.005 53.693 54.840 -0.236 0.000 0.828 38 L CB 2.529 44.408 42.059 -0.300 0.000 1.380 38 L HN 0.101 nan 8.230 nan 0.000 0.425 39 S N -1.605 114.043 115.700 -0.086 0.000 2.584 39 S HA 0.326 4.799 4.470 0.004 0.000 0.280 39 S C 0.112 174.766 174.600 0.091 0.000 1.162 39 S CA -0.793 57.441 58.200 0.056 0.000 0.951 39 S CB 0.629 63.859 63.200 0.051 0.000 1.108 39 S HN 0.523 nan 8.310 nan 0.000 0.464 40 Y N 1.921 122.204 120.300 -0.028 0.000 2.096 40 Y HA -0.220 4.332 4.550 0.004 0.000 0.276 40 Y C 2.452 178.341 175.900 -0.019 0.000 1.209 40 Y CA 2.229 60.316 58.100 -0.021 0.000 1.137 40 Y CB -0.641 37.809 38.460 -0.017 0.000 0.956 40 Y HN 0.655 nan 8.280 nan 0.000 0.506 41 E N -0.802 119.500 120.200 0.170 0.000 2.152 41 E HA -0.044 4.308 4.350 0.004 0.000 0.192 41 E C 2.572 179.197 176.600 0.041 0.000 0.983 41 E CA 0.972 57.418 56.400 0.077 0.000 0.818 41 E CB -0.882 28.843 29.700 0.041 0.000 0.758 41 E HN 0.526 nan 8.360 nan 0.000 0.467 42 G N 0.690 109.505 108.800 0.025 0.000 2.471 42 G HA2 -0.270 3.693 3.960 0.004 0.000 0.219 42 G HA3 -0.270 3.693 3.960 0.004 0.000 0.219 42 G C 1.644 176.541 174.900 -0.005 0.000 1.125 42 G CA 0.564 45.658 45.100 -0.010 0.000 0.775 42 G HN 0.182 nan 8.290 nan 0.000 0.548 43 Q N -0.011 119.807 119.800 0.031 0.000 2.259 43 Q HA 0.395 4.738 4.340 0.004 0.000 0.201 43 Q C 2.636 178.763 176.000 0.211 0.000 0.938 43 Q CA 1.143 57.007 55.803 0.101 0.000 0.872 43 Q CB -0.267 28.524 28.738 0.088 0.000 0.971 43 Q HN 0.285 nan 8.270 nan 0.000 0.494 44 A N 0.399 123.294 122.820 0.125 0.000 1.969 44 A HA -0.180 4.142 4.320 0.004 0.000 0.218 44 A C 1.809 179.445 177.584 0.087 0.000 1.169 44 A CA 1.502 53.600 52.037 0.102 0.000 0.635 44 A CB -0.409 18.618 19.000 0.045 0.000 0.810 44 A HN 0.462 nan 8.150 nan 0.000 0.445 45 E N -0.644 119.583 120.200 0.045 0.000 2.028 45 E HA -0.206 4.146 4.350 0.004 0.000 0.191 45 E C 2.311 178.896 176.600 -0.025 0.000 0.988 45 E CA 1.147 57.547 56.400 0.001 0.000 0.799 45 E CB -0.224 29.465 29.700 -0.018 0.000 0.755 45 E HN 0.620 nan 8.360 nan 0.000 0.447 46 R N 0.371 120.845 120.500 -0.042 0.000 2.096 46 R HA -0.199 4.144 4.340 0.004 0.000 0.240 46 R C 1.902 178.071 176.300 -0.218 0.000 1.139 46 R CA 1.972 57.978 56.100 -0.155 0.000 0.952 46 R CB -0.320 29.850 30.300 -0.216 0.000 0.854 46 R HN 0.219 nan 8.270 nan 0.000 0.436 47 W N 0.280 121.511 121.300 -0.115 0.000 2.425 47 W HA 0.030 4.692 4.660 0.004 0.000 0.277 47 W C 2.429 178.823 176.519 -0.209 0.000 1.231 47 W CA 0.901 58.151 57.345 -0.157 0.000 1.248 47 W CB -0.202 29.186 29.460 -0.120 0.000 1.117 47 W HN 0.316 nan 8.180 nan 0.000 0.568 48 A N 0.360 123.201 122.820 0.035 0.000 1.845 48 A HA -0.297 4.025 4.320 0.004 0.000 0.215 48 A C 1.881 179.399 177.584 -0.111 0.000 1.195 48 A CA 1.907 53.927 52.037 -0.029 0.000 0.616 48 A CB -1.026 17.959 19.000 -0.025 0.000 0.832 48 A HN 0.380 nan 8.150 nan 0.000 0.443 49 Q N -0.628 119.084 119.800 -0.147 0.000 2.173 49 Q HA -0.263 4.080 4.340 0.004 0.000 0.208 49 Q C 2.343 178.158 176.000 -0.309 0.000 0.989 49 Q CA 1.874 57.564 55.803 -0.188 0.000 0.872 49 Q CB -0.266 28.361 28.738 -0.185 0.000 0.909 49 Q HN 0.631 nan 8.270 nan 0.000 0.420 50 R N 0.381 120.576 120.500 -0.507 0.000 2.103 50 R HA -0.157 4.185 4.340 0.004 0.000 0.234 50 R C 2.353 178.287 176.300 -0.610 0.000 1.132 50 R CA 1.550 57.029 56.100 -1.033 0.000 0.925 50 R CB -0.615 28.736 30.300 -1.581 0.000 0.842 50 R HN 0.245 nan 8.270 nan 0.000 0.430 51 L N 0.904 121.954 121.223 -0.289 0.000 2.261 51 L HA -0.184 4.158 4.340 0.004 0.000 0.216 51 L C 2.296 179.150 176.870 -0.026 0.000 1.114 51 L CA 1.302 56.120 54.840 -0.036 0.000 0.777 51 L CB -0.348 41.719 42.059 0.014 0.000 0.910 51 L HN 0.226 nan 8.230 nan 0.000 0.440 52 K N -0.506 119.846 120.400 -0.079 0.000 2.062 52 K HA -0.015 4.308 4.320 0.004 0.000 0.205 52 K C 0.677 177.262 176.600 -0.025 0.000 1.051 52 K CA 0.699 56.958 56.287 -0.047 0.000 0.941 52 K CB -0.115 32.348 32.500 -0.062 0.000 0.719 52 K HN 0.174 nan 8.250 nan 0.000 0.440 53 T N 3.467 117.990 114.554 -0.051 0.000 2.751 53 T HA 0.055 4.408 4.350 0.004 0.000 0.290 53 T C -2.044 172.710 174.700 0.091 0.000 0.919 53 T CA -1.096 61.008 62.100 0.005 0.000 1.136 53 T CB 1.078 69.933 68.868 -0.021 0.000 0.875 53 T HN 0.006 nan 8.240 nan 0.000 0.532 54 P HA -0.076 nan 4.420 nan 0.000 0.216 54 P C 1.256 178.641 177.300 0.141 0.000 1.150 54 P CA 0.858 64.018 63.100 0.101 0.000 0.837 54 P CB -0.141 31.598 31.700 0.065 0.000 0.786 55 T N -4.604 110.035 114.554 0.142 0.000 3.624 55 T HA 0.088 4.440 4.350 0.004 0.000 0.231 55 T C -0.645 174.212 174.700 0.262 0.000 0.865 55 T CA -0.522 61.673 62.100 0.158 0.000 0.926 55 T CB -1.303 67.636 68.868 0.119 0.000 1.189 55 T HN 0.018 nan 8.240 nan 0.000 0.640 56 W N 2.433 123.763 121.300 0.050 0.000 2.411 56 W HA 0.496 5.158 4.660 0.004 0.000 0.317 56 W C -2.313 174.241 176.519 0.058 0.000 1.030 56 W CA -2.743 54.640 57.345 0.063 0.000 1.239 56 W CB 1.912 31.404 29.460 0.053 0.000 1.304 56 W HN 0.109 nan 8.180 nan 0.000 0.437 57 P HA -0.005 nan 4.420 nan 0.000 0.222 57 P C 0.784 177.712 177.300 -0.620 0.000 1.147 57 P CA 0.836 63.763 63.100 -0.290 0.000 0.790 57 P CB 0.126 31.753 31.700 -0.123 0.000 0.780 58 G N 0.410 108.342 108.800 -1.447 0.000 2.491 58 G HA2 0.237 4.199 3.960 0.004 0.000 0.238 58 G HA3 0.237 4.199 3.960 0.004 0.000 0.238 58 G C -0.394 174.079 174.900 -0.712 0.000 1.277 58 G CA -0.127 43.964 45.100 -1.682 0.000 0.851 58 G HN 0.005 nan 8.290 nan 0.000 0.573 59 R N 0.173 120.433 120.500 -0.400 0.000 2.451 59 R HA 0.410 4.753 4.340 0.004 0.000 0.307 59 R C -0.739 175.615 176.300 0.089 0.000 0.965 59 R CA -0.680 55.362 56.100 -0.096 0.000 0.865 59 R CB 1.537 31.809 30.300 -0.047 0.000 1.174 59 R HN 0.489 nan 8.270 nan 0.000 0.455 60 L N 3.748 125.029 121.223 0.096 0.000 2.296 60 L HA 0.652 4.995 4.340 0.004 0.000 0.286 60 L C -1.283 175.599 176.870 0.020 0.000 1.023 60 L CA -0.212 54.756 54.840 0.213 0.000 0.812 60 L CB 0.482 42.706 42.059 0.275 0.000 1.223 60 L HN 0.428 nan 8.230 nan 0.000 0.421 61 F N 3.978 124.078 119.950 0.250 0.000 2.585 61 F HA 0.823 5.353 4.527 0.004 0.000 0.350 61 F C -0.110 175.810 175.800 0.199 0.000 1.074 61 F CA -0.524 57.588 58.000 0.187 0.000 1.032 61 F CB 2.022 41.137 39.000 0.191 0.000 1.330 61 F HN 0.278 nan 8.300 nan 0.000 0.495 62 V N 0.154 120.293 119.914 0.374 0.000 3.098 62 V HA 0.728 4.851 4.120 0.004 0.000 0.294 62 V C -1.689 174.499 176.094 0.156 0.000 1.351 62 V CA -0.812 61.630 62.300 0.236 0.000 0.999 62 V CB 1.928 33.818 31.823 0.111 0.000 1.104 62 V HN 0.935 nan 8.190 nan 0.000 0.438 63 A N 4.349 127.221 122.820 0.088 0.000 2.294 63 A HA 0.688 5.011 4.320 0.004 0.000 0.316 63 A C -0.146 177.390 177.584 -0.080 0.000 1.359 63 A CA -0.215 51.826 52.037 0.007 0.000 0.956 63 A CB 0.308 19.296 19.000 -0.020 0.000 1.155 63 A HN 0.915 nan 8.150 nan 0.000 0.544 64 E N 3.474 123.634 120.200 -0.066 0.000 2.115 64 E HA 0.410 4.762 4.350 0.004 0.000 0.282 64 E C 0.377 176.890 176.600 -0.146 0.000 0.987 64 E CA -0.412 55.925 56.400 -0.105 0.000 0.797 64 E CB 0.792 30.463 29.700 -0.047 0.000 1.086 64 E HN 0.688 nan 8.360 nan 0.000 0.397 65 S N 2.952 118.498 115.700 -0.256 0.000 2.598 65 S HA -0.064 4.409 4.470 0.004 0.000 0.256 65 S C 1.043 175.601 174.600 -0.070 0.000 1.350 65 S CA -0.057 57.991 58.200 -0.253 0.000 0.984 65 S CB 1.190 64.145 63.200 -0.408 0.000 0.930 65 S HN 0.815 nan 8.310 nan 0.000 0.577 66 E N 0.275 120.485 120.200 0.015 0.000 2.208 66 E HA -0.120 4.233 4.350 0.004 0.000 0.193 66 E C 1.962 178.585 176.600 0.038 0.000 0.988 66 E CA 1.043 57.466 56.400 0.039 0.000 0.828 66 E CB -0.253 29.491 29.700 0.072 0.000 0.763 66 E HN 0.842 nan 8.360 nan 0.000 0.478 67 S N -1.022 114.711 115.700 0.055 0.000 2.474 67 S HA 0.032 4.505 4.470 0.004 0.000 0.235 67 S C 1.597 176.209 174.600 0.019 0.000 0.997 67 S CA 0.741 58.973 58.200 0.054 0.000 0.949 67 S CB 0.214 63.471 63.200 0.095 0.000 0.766 67 S HN 0.448 nan 8.310 nan 0.000 0.517 68 G N 0.753 109.547 108.800 -0.010 0.000 2.163 68 G HA2 -0.236 3.727 3.960 0.004 0.000 0.213 68 G HA3 -0.236 3.727 3.960 0.004 0.000 0.213 68 G C -0.237 174.635 174.900 -0.045 0.000 0.991 68 G CA 0.079 45.165 45.100 -0.024 0.000 0.653 68 G HN 0.762 nan 8.290 nan 0.000 0.518 69 E N 0.411 120.568 120.200 -0.071 0.000 2.301 69 E HA 0.503 4.856 4.350 0.004 0.000 0.275 69 E C 0.078 176.575 176.600 -0.172 0.000 1.030 69 E CA -0.691 55.651 56.400 -0.097 0.000 0.852 69 E CB 1.252 30.908 29.700 -0.073 0.000 1.060 69 E HN 0.084 nan 8.360 nan 0.000 0.401 70 V N 6.198 126.034 119.914 -0.130 0.000 2.338 70 V HA 0.005 4.128 4.120 0.004 0.000 0.255 70 V C 0.985 176.975 176.094 -0.172 0.000 1.082 70 V CA -0.006 62.218 62.300 -0.128 0.000 0.951 70 V CB 0.583 32.360 31.823 -0.077 0.000 1.102 70 V HN 0.678 nan 8.190 nan 0.000 0.489 71 V N 2.300 122.023 119.914 -0.319 0.000 3.649 71 V HA 0.701 4.824 4.120 0.004 0.000 0.275 71 V C 0.738 176.746 176.094 -0.144 0.000 1.281 71 V CA 0.726 62.773 62.300 -0.422 0.000 1.143 71 V CB -0.247 30.870 31.823 -1.177 0.000 0.892 71 V HN 0.821 nan 8.190 nan 0.000 0.441 72 G N 0.214 109.000 108.800 -0.024 0.000 2.411 72 G HA2 0.544 4.507 3.960 0.004 0.000 0.295 72 G HA3 0.544 4.507 3.960 0.004 0.000 0.295 72 G C -1.556 173.476 174.900 0.219 0.000 1.542 72 G CA -0.162 44.998 45.100 0.100 0.000 0.814 72 G HN 1.014 nan 8.290 nan 0.000 0.557 73 F N -0.503 119.482 119.950 0.059 0.000 2.686 73 F HA 0.931 5.460 4.527 0.004 0.000 0.311 73 F C -0.710 175.163 175.800 0.122 0.000 1.128 73 F CA -0.811 57.232 58.000 0.072 0.000 0.946 73 F CB 1.448 40.437 39.000 -0.018 0.000 1.336 73 F HN 1.373 nan 8.300 nan 0.000 0.457 74 A N 1.572 124.416 122.820 0.041 0.000 2.515 74 A HA 0.963 5.285 4.320 0.004 0.000 0.298 74 A C -1.725 175.970 177.584 0.185 0.000 1.059 74 A CA -0.430 51.543 52.037 -0.107 0.000 0.698 74 A CB 1.390 20.437 19.000 0.079 0.000 1.289 74 A HN 2.021 nan 8.150 nan 0.000 0.404 75 A N 1.262 124.045 122.820 -0.062 0.000 2.353 75 A HA 0.815 5.138 4.320 0.004 0.000 0.299 75 A C -1.098 176.278 177.584 -0.347 0.000 1.089 75 A CA -0.343 51.765 52.037 0.118 0.000 0.736 75 A CB 0.331 19.645 19.000 0.524 0.000 1.195 75 A HN 0.718 nan 8.150 nan 0.000 0.447 76 F N 1.335 121.146 119.950 -0.231 0.000 2.629 76 F HA 0.932 5.462 4.527 0.005 0.000 0.386 76 F C 1.074 176.343 175.800 -0.885 0.000 1.135 76 F CA 0.036 57.795 58.000 -0.402 0.000 1.116 76 F CB 1.479 40.349 39.000 -0.218 0.000 1.426 76 F HN 1.104 nan 8.300 nan 0.000 0.501 77 G N -0.628 107.931 108.800 -0.401 0.000 2.369 77 G HA2 0.249 4.211 3.960 0.004 0.000 0.307 77 G HA3 0.249 4.211 3.960 0.004 0.000 0.307 77 G C -3.367 171.537 174.900 0.008 0.000 1.327 77 G CA -1.266 43.578 45.100 -0.426 0.000 0.963 77 G HN 0.335 nan 8.290 nan 0.000 0.590 78 P HA 0.184 nan 4.420 nan 0.000 0.266 78 P C -0.292 177.219 177.300 0.351 0.000 1.186 78 P CA 0.401 63.655 63.100 0.257 0.000 0.767 78 P CB 0.428 32.306 31.700 0.297 0.000 0.820 79 D N 2.447 123.009 120.400 0.270 0.000 2.450 79 D HA -0.045 4.597 4.640 0.004 0.000 0.247 79 D C -0.047 176.365 176.300 0.187 0.000 1.162 79 D CA 0.087 54.238 54.000 0.252 0.000 0.879 79 D CB 0.252 41.217 40.800 0.274 0.000 1.163 79 D HN 0.163 nan 8.370 nan 0.000 0.472 80 R N 3.992 124.545 120.500 0.089 0.000 4.164 80 R HA 0.370 4.712 4.340 0.004 0.000 0.195 80 R C 0.378 176.701 176.300 0.038 0.000 1.712 80 R CA 0.077 56.166 56.100 -0.018 0.000 1.457 80 R CB -0.272 29.884 30.300 -0.240 0.000 1.387 80 R HN 0.590 nan 8.270 nan 0.000 0.785 81 A N 0.864 123.743 122.820 0.098 0.000 2.312 81 A HA -0.224 4.098 4.320 0.004 0.000 0.286 81 A C 1.092 178.758 177.584 0.135 0.000 1.425 81 A CA 0.847 52.946 52.037 0.103 0.000 0.748 81 A CB -1.379 17.648 19.000 0.044 0.000 1.126 81 A HN 0.626 nan 8.150 nan 0.000 0.368 82 S N -0.506 115.363 115.700 0.282 0.000 2.501 82 S HA 0.367 4.840 4.470 0.004 0.000 0.220 82 S C 1.741 176.563 174.600 0.369 0.000 0.997 82 S CA 1.106 59.593 58.200 0.479 0.000 0.919 82 S CB 0.141 63.865 63.200 0.875 0.000 0.778 82 S HN 2.558 nan 8.310 nan 0.000 0.523 83 G N 1.145 110.075 108.800 0.217 0.000 2.203 83 G HA2 -0.218 3.745 3.960 0.004 0.000 0.231 83 G HA3 -0.218 3.745 3.960 0.004 0.000 0.231 83 G C -0.347 174.416 174.900 -0.228 0.000 1.058 83 G CA -0.503 44.577 45.100 -0.033 0.000 0.781 83 G HN 0.381 nan 8.290 nan 0.000 0.496 84 F N 0.013 120.065 119.950 0.170 0.000 2.496 84 F HA 0.491 5.021 4.527 0.004 0.000 0.341 84 F C -2.047 173.895 175.800 0.236 0.000 1.134 84 F CA -2.467 55.647 58.000 0.191 0.000 0.968 84 F CB 2.204 41.309 39.000 0.176 0.000 1.205 84 F HN -0.132 nan 8.300 nan 0.000 0.436 85 P HA 0.287 nan 4.420 nan 0.000 0.268 85 P C 0.810 178.221 177.300 0.186 0.000 1.204 85 P CA 0.798 64.020 63.100 0.203 0.000 0.768 85 P CB 0.938 32.716 31.700 0.130 0.000 0.842 86 G N 1.791 110.639 108.800 0.079 0.000 2.308 86 G HA2 -0.236 3.727 3.960 0.004 0.000 0.221 86 G HA3 -0.236 3.727 3.960 0.004 0.000 0.221 86 G C -0.406 174.361 174.900 -0.222 0.000 1.032 86 G CA -0.487 44.544 45.100 -0.115 0.000 0.623 86 G HN 0.472 nan 8.290 nan 0.000 0.506 87 Y N 2.137 122.526 120.300 0.149 0.000 2.404 87 Y HA 0.503 5.056 4.550 0.005 0.000 0.344 87 Y C 1.599 177.612 175.900 0.188 0.000 0.970 87 Y CA 0.392 58.579 58.100 0.145 0.000 1.180 87 Y CB 1.678 40.189 38.460 0.085 0.000 1.138 87 Y HN 0.224 nan 8.280 nan 0.000 0.510 88 T N -1.405 113.338 114.554 0.315 0.000 3.003 88 T HA 0.589 4.941 4.350 0.004 0.000 0.261 88 T C 0.522 175.429 174.700 0.345 0.000 1.003 88 T CA 0.021 62.327 62.100 0.343 0.000 0.917 88 T CB 0.234 69.317 68.868 0.358 0.000 1.084 88 T HN 0.493 nan 8.240 nan 0.000 0.522 89 A N 0.964 123.917 122.820 0.221 0.000 2.330 89 A HA 0.825 5.148 4.320 0.004 0.000 0.329 89 A C -0.533 177.109 177.584 0.098 0.000 1.135 89 A CA -0.801 51.191 52.037 -0.075 0.000 0.817 89 A CB 1.661 20.457 19.000 -0.339 0.000 1.269 89 A HN 0.449 nan 8.150 nan 0.000 0.469 90 E N 0.778 121.057 120.200 0.132 0.000 2.383 90 E HA 0.527 4.880 4.350 0.004 0.000 0.275 90 E C -1.969 174.781 176.600 0.250 0.000 0.918 90 E CA -0.664 55.879 56.400 0.237 0.000 0.764 90 E CB 1.738 31.643 29.700 0.341 0.000 1.252 90 E HN 0.627 nan 8.360 nan 0.000 0.449 91 L N 4.910 126.210 121.223 0.128 0.000 2.272 91 L HA 0.280 4.622 4.340 0.004 0.000 0.284 91 L C -0.182 176.794 176.870 0.177 0.000 1.045 91 L CA -0.597 54.179 54.840 -0.108 0.000 0.842 91 L CB 0.170 42.083 42.059 -0.244 0.000 1.224 91 L HN 0.810 nan 8.230 nan 0.000 0.430 92 W N 3.977 125.210 121.300 -0.113 0.000 2.381 92 W HA 0.133 4.796 4.660 0.005 0.000 0.301 92 W C 0.911 177.500 176.519 0.115 0.000 1.205 92 W CA 0.440 57.828 57.345 0.073 0.000 1.285 92 W CB -0.355 29.206 29.460 0.169 0.000 1.133 92 W HN 0.589 nan 8.180 nan 0.000 0.521 93 A N -0.835 122.121 122.820 0.228 0.000 2.590 93 A HA 0.569 4.891 4.320 0.004 0.000 0.296 93 A C -1.794 175.637 177.584 -0.254 0.000 1.050 93 A CA -0.650 51.444 52.037 0.096 0.000 0.697 93 A CB 0.723 20.019 19.000 0.493 0.000 1.277 93 A HN 0.126 nan 8.150 nan 0.000 0.411 94 I N 1.289 121.566 120.570 -0.489 0.000 2.571 94 I HA 0.697 4.869 4.170 0.004 0.000 0.286 94 I C -2.184 173.500 176.117 -0.721 0.000 1.134 94 I CA -0.472 60.522 61.300 -0.509 0.000 1.052 94 I CB 1.235 39.071 38.000 -0.273 0.000 1.237 94 I HN 0.695 nan 8.210 nan 0.000 0.435 95 Y N 5.212 125.291 120.300 -0.367 0.000 2.545 95 Y HA 0.744 5.297 4.550 0.004 0.000 0.348 95 Y C -0.611 175.217 175.900 -0.119 0.000 1.002 95 Y CA -0.895 57.090 58.100 -0.193 0.000 1.039 95 Y CB 2.354 40.772 38.460 -0.070 0.000 1.271 95 Y HN 0.192 nan 8.280 nan 0.000 0.467 96 V N 3.345 123.300 119.914 0.069 0.000 2.760 96 V HA 0.348 4.471 4.120 0.004 0.000 0.309 96 V C -0.555 175.606 176.094 0.111 0.000 1.077 96 V CA -1.120 61.217 62.300 0.061 0.000 0.910 96 V CB 2.237 34.055 31.823 -0.009 0.000 1.008 96 V HN 0.585 nan 8.190 nan 0.000 0.424 97 L N 6.411 127.726 121.223 0.154 0.000 2.462 97 L HA 0.145 4.487 4.340 0.004 0.000 0.272 97 L C -1.253 175.740 176.870 0.205 0.000 1.166 97 L CA -1.081 53.876 54.840 0.195 0.000 0.880 97 L CB 0.653 42.865 42.059 0.256 0.000 1.142 97 L HN 0.466 nan 8.230 nan 0.000 0.473 98 P HA -0.255 nan 4.420 nan 0.000 0.221 98 P C 1.521 178.859 177.300 0.064 0.000 1.160 98 P CA 1.716 64.857 63.100 0.069 0.000 0.933 98 P CB 0.064 31.795 31.700 0.051 0.000 0.793 99 T N -3.032 111.568 114.554 0.078 0.000 2.802 99 T HA -0.194 4.158 4.350 0.004 0.000 0.269 99 T C 0.863 175.458 174.700 -0.175 0.000 1.062 99 T CA 1.331 63.405 62.100 -0.044 0.000 1.133 99 T CB -0.791 68.062 68.868 -0.026 0.000 0.852 99 T HN 0.283 nan 8.240 nan 0.000 0.485 100 W N 1.660 122.961 121.300 0.001 0.000 3.239 100 W HA 0.332 4.994 4.660 0.004 0.000 0.368 100 W C 0.858 177.366 176.519 -0.018 0.000 1.154 100 W CA -0.853 56.491 57.345 -0.002 0.000 1.860 100 W CB 0.005 29.472 29.460 0.011 0.000 1.094 100 W HN 0.197 nan 8.180 nan 0.000 0.643 101 Q N 0.130 119.997 119.800 0.112 0.000 2.318 101 Q HA 0.368 4.711 4.340 0.004 0.000 0.222 101 Q C 0.652 176.657 176.000 0.009 0.000 1.003 101 Q CA -0.522 55.306 55.803 0.043 0.000 0.936 101 Q CB 0.506 29.241 28.738 -0.005 0.000 1.204 101 Q HN 0.029 nan 8.270 nan 0.000 0.524 102 R N -0.188 120.308 120.500 -0.008 0.000 3.776 102 R HA -0.190 4.152 4.340 0.004 0.000 0.312 102 R C -0.414 175.884 176.300 -0.003 0.000 1.181 102 R CA 0.859 56.950 56.100 -0.015 0.000 0.836 102 R CB -1.273 29.010 30.300 -0.028 0.000 1.324 102 R HN 0.542 nan 8.270 nan 0.000 0.501 103 K N -0.459 119.957 120.400 0.026 0.000 2.536 103 K HA 0.184 4.506 4.320 0.004 0.000 0.203 103 K C 0.828 177.456 176.600 0.048 0.000 1.063 103 K CA 0.365 56.679 56.287 0.045 0.000 1.063 103 K CB 1.515 34.076 32.500 0.103 0.000 0.843 103 K HN 0.330 nan 8.250 nan 0.000 0.521 104 G N 1.806 110.624 108.800 0.031 0.000 2.249 104 G HA2 -0.253 3.709 3.960 0.004 0.000 0.273 104 G HA3 -0.253 3.709 3.960 0.004 0.000 0.273 104 G C 0.569 175.501 174.900 0.053 0.000 1.036 104 G CA 0.042 45.163 45.100 0.036 0.000 0.824 104 G HN 0.162 nan 8.290 nan 0.000 0.504 105 L N 0.307 121.563 121.223 0.055 0.000 2.162 105 L HA 0.228 4.571 4.340 0.004 0.000 0.205 105 L C 2.948 179.847 176.870 0.047 0.000 1.086 105 L CA 2.192 57.064 54.840 0.054 0.000 0.778 105 L CB -1.334 40.763 42.059 0.063 0.000 0.928 105 L HN 0.312 nan 8.230 nan 0.000 0.446 106 G N 0.566 109.364 108.800 -0.002 0.000 2.545 106 G HA2 -0.354 3.609 3.960 0.004 0.000 0.217 106 G HA3 -0.354 3.609 3.960 0.004 0.000 0.217 106 G C 1.701 176.755 174.900 0.258 0.000 1.218 106 G CA 1.101 46.165 45.100 -0.060 0.000 0.787 106 G HN 0.468 nan 8.290 nan 0.000 0.571 107 R N 0.668 121.368 120.500 0.334 0.000 2.139 107 R HA 0.108 4.451 4.340 0.004 0.000 0.243 107 R C 2.570 179.020 176.300 0.250 0.000 1.145 107 R CA 1.891 58.159 56.100 0.279 0.000 0.976 107 R CB -0.554 29.813 30.300 0.112 0.000 0.866 107 R HN 0.284 nan 8.270 nan 0.000 0.449 108 A N 1.355 124.263 122.820 0.147 0.000 1.897 108 A HA -0.002 4.320 4.320 0.004 0.000 0.215 108 A C 2.251 179.890 177.584 0.091 0.000 1.181 108 A CA 1.096 53.182 52.037 0.083 0.000 0.620 108 A CB -0.405 18.613 19.000 0.029 0.000 0.821 108 A HN 0.336 nan 8.150 nan 0.000 0.443 109 L N -2.071 119.222 121.223 0.117 0.000 2.046 109 L HA -0.139 4.203 4.340 0.004 0.000 0.208 109 L C 2.421 179.391 176.870 0.167 0.000 1.077 109 L CA 1.593 56.487 54.840 0.090 0.000 0.747 109 L CB -0.484 41.646 42.059 0.119 0.000 0.896 109 L HN 0.533 nan 8.230 nan 0.000 0.432 110 F N -0.124 119.922 119.950 0.161 0.000 2.031 110 F HA -0.307 4.222 4.527 0.004 0.000 0.295 110 F C 2.854 178.674 175.800 0.032 0.000 1.133 110 F CA 1.900 60.023 58.000 0.205 0.000 1.188 110 F CB -0.478 38.641 39.000 0.199 0.000 0.974 110 F HN 0.104 nan 8.300 nan 0.000 0.473 111 H N 0.313 119.555 119.070 0.288 0.000 2.466 111 H HA -0.157 4.402 4.556 0.004 0.000 0.297 111 H C 1.797 177.020 175.328 -0.175 0.000 1.113 111 H CA 1.905 58.007 56.048 0.091 0.000 1.273 111 H CB 0.064 29.878 29.762 0.085 0.000 1.371 111 H HN 0.390 nan 8.280 nan 0.000 0.528 112 E N -0.779 119.301 120.200 -0.201 0.000 2.140 112 E HA 0.005 4.358 4.350 0.004 0.000 0.191 112 E C 2.427 178.479 176.600 -0.915 0.000 0.973 112 E CA 0.744 56.839 56.400 -0.509 0.000 0.829 112 E CB -0.454 28.822 29.700 -0.708 0.000 0.781 112 E HN 0.559 nan 8.360 nan 0.000 0.466 113 G N 0.808 108.781 108.800 -1.378 0.000 2.572 113 G HA2 -0.038 3.925 3.960 0.004 0.000 0.216 113 G HA3 -0.038 3.925 3.960 0.004 0.000 0.216 113 G C 1.565 175.720 174.900 -1.241 0.000 1.133 113 G CA 0.806 44.574 45.100 -2.220 0.000 0.791 113 G HN 0.322 nan 8.290 nan 0.000 0.538 114 A N 1.047 123.386 122.820 -0.803 0.000 1.855 114 A HA 0.165 4.487 4.320 0.004 0.000 0.213 114 A C 2.318 179.703 177.584 -0.330 0.000 1.195 114 A CA 1.121 52.860 52.037 -0.496 0.000 0.610 114 A CB -0.326 18.401 19.000 -0.455 0.000 0.837 114 A HN 0.257 nan 8.150 nan 0.000 0.444 115 R N -1.107 119.199 120.500 -0.325 0.000 2.200 115 R HA -0.106 4.237 4.340 0.004 0.000 0.234 115 R C 1.911 178.140 176.300 -0.119 0.000 1.127 115 R CA 1.314 57.298 56.100 -0.193 0.000 0.989 115 R CB -0.318 29.894 30.300 -0.146 0.000 0.869 115 R HN 0.513 nan 8.270 nan 0.000 0.459 116 L N 0.007 121.129 121.223 -0.169 0.000 2.145 116 L HA 0.005 4.348 4.340 0.004 0.000 0.201 116 L C 1.776 178.638 176.870 -0.013 0.000 1.075 116 L CA 1.348 56.154 54.840 -0.058 0.000 0.773 116 L CB -0.161 41.891 42.059 -0.012 0.000 0.936 116 L HN 0.081 nan 8.230 nan 0.000 0.451 117 L N -0.319 120.852 121.223 -0.086 0.000 2.017 117 L HA -0.238 4.105 4.340 0.004 0.000 0.208 117 L C 2.657 179.652 176.870 0.210 0.000 1.073 117 L CA 1.700 56.574 54.840 0.058 0.000 0.745 117 L CB -0.700 41.289 42.059 -0.117 0.000 0.894 117 L HN 0.475 nan 8.230 nan 0.000 0.432 118 Q N 0.582 120.429 119.800 0.080 0.000 2.181 118 Q HA -0.189 4.154 4.340 0.004 0.000 0.205 118 Q C 1.997 178.109 176.000 0.187 0.000 0.980 118 Q CA 2.093 57.959 55.803 0.106 0.000 0.862 118 Q CB -0.292 28.431 28.738 -0.025 0.000 0.905 118 Q HN 0.392 nan 8.270 nan 0.000 0.429 119 A N 0.950 123.846 122.820 0.127 0.000 1.854 119 A HA -0.130 4.193 4.320 0.004 0.000 0.214 119 A C 1.893 179.571 177.584 0.157 0.000 1.192 119 A CA 1.270 53.391 52.037 0.140 0.000 0.611 119 A CB -0.658 18.389 19.000 0.079 0.000 0.832 119 A HN 0.547 nan 8.150 nan 0.000 0.442 120 E N -1.043 119.249 120.200 0.153 0.000 2.492 120 E HA 0.043 4.395 4.350 0.004 0.000 0.204 120 E C 0.976 177.567 176.600 -0.014 0.000 1.073 120 E CA 0.365 56.833 56.400 0.113 0.000 0.887 120 E CB -0.413 29.430 29.700 0.237 0.000 0.813 120 E HN 0.828 nan 8.360 nan 0.000 0.562 121 G N 0.224 109.063 108.800 0.066 0.000 2.132 121 G HA2 -0.288 3.675 3.960 0.004 0.000 0.228 121 G HA3 -0.288 3.675 3.960 0.004 0.000 0.228 121 G C -0.338 174.508 174.900 -0.090 0.000 1.000 121 G CA -0.205 44.834 45.100 -0.102 0.000 0.693 121 G HN 0.218 nan 8.290 nan 0.000 0.515 122 Y N -0.094 120.283 120.300 0.128 0.000 2.301 122 Y HA 0.480 5.032 4.550 0.004 0.000 0.325 122 Y C 1.799 177.781 175.900 0.137 0.000 1.203 122 Y CA 0.936 59.100 58.100 0.107 0.000 1.255 122 Y CB 1.555 40.066 38.460 0.085 0.000 1.232 122 Y HN 0.045 nan 8.280 nan 0.000 0.501 123 G N 2.201 111.156 108.800 0.257 0.000 2.441 123 G HA2 0.129 4.091 3.960 0.004 0.000 0.212 123 G HA3 0.129 4.091 3.960 0.004 0.000 0.212 123 G C 0.063 175.028 174.900 0.109 0.000 1.164 123 G CA 0.114 45.307 45.100 0.155 0.000 0.811 123 G HN 0.609 nan 8.290 nan 0.000 0.535 127 V N 0.744 120.498 119.914 -0.265 0.000 2.733 127 V HA 0.645 4.768 4.120 0.004 0.000 0.306 127 V C -1.788 174.135 176.094 -0.285 0.000 1.084 127 V CA -0.096 62.076 62.300 -0.215 0.000 0.905 127 V CB 2.142 33.753 31.823 -0.353 0.000 1.010 127 V HN 0.779 nan 8.190 nan 0.000 0.424 128 W N 4.939 126.230 121.300 -0.014 0.000 2.417 128 W HA 0.756 5.419 4.660 0.005 0.000 0.317 128 W C -0.262 176.314 176.519 0.094 0.000 1.121 128 W CA -0.352 57.020 57.345 0.046 0.000 1.208 128 W CB 1.851 31.340 29.460 0.047 0.000 1.253 128 W HN 0.501 nan 8.180 nan 0.000 0.533 129 V N 3.771 123.911 119.914 0.377 0.000 3.040 129 V HA 0.420 4.543 4.120 0.004 0.000 0.312 129 V C -0.289 175.996 176.094 0.318 0.000 1.115 129 V CA -1.458 61.040 62.300 0.330 0.000 0.998 129 V CB 1.889 33.921 31.823 0.348 0.000 1.042 129 V HN 0.295 nan 8.190 nan 0.000 0.433 130 L N 2.515 123.894 121.223 0.259 0.000 2.331 130 L HA 0.374 4.717 4.340 0.004 0.000 0.278 130 L C 1.666 178.675 176.870 0.233 0.000 1.106 130 L CA -0.379 54.599 54.840 0.230 0.000 0.824 130 L CB 0.712 42.883 42.059 0.188 0.000 1.142 130 L HN 0.660 nan 8.230 nan 0.000 0.443 131 K N 1.963 122.505 120.400 0.238 0.000 2.189 131 K HA -0.197 4.126 4.320 0.004 0.000 0.207 131 K C 0.580 177.273 176.600 0.154 0.000 1.046 131 K CA 1.670 58.075 56.287 0.196 0.000 0.928 131 K CB 0.135 32.747 32.500 0.187 0.000 0.720 131 K HN 0.612 nan 8.250 nan 0.000 0.458 132 E N 0.771 121.066 120.200 0.158 0.000 2.411 132 E HA 0.004 4.356 4.350 0.004 0.000 0.204 132 E C -0.046 176.619 176.600 0.107 0.000 1.059 132 E CA -0.206 56.267 56.400 0.123 0.000 1.112 132 E CB 0.049 29.823 29.700 0.122 0.000 1.168 132 E HN 0.087 nan 8.360 nan 0.000 0.445 133 N N 1.241 120.007 118.700 0.111 0.000 2.990 133 N HA 0.134 4.876 4.740 0.004 0.000 0.288 133 N C -2.180 173.339 175.510 0.014 0.000 1.624 133 N CA -2.247 50.829 53.050 0.043 0.000 0.961 133 N CB 0.786 39.341 38.487 0.113 0.000 1.259 133 N HN -0.079 nan 8.380 nan 0.000 0.489 134 P HA -0.221 nan 4.420 nan 0.000 0.219 134 P C 1.043 178.329 177.300 -0.025 0.000 1.161 134 P CA 1.836 64.934 63.100 -0.002 0.000 0.909 134 P CB 0.379 32.073 31.700 -0.010 0.000 0.793 135 K N -1.183 119.183 120.400 -0.058 0.000 2.103 135 K HA -0.093 4.230 4.320 0.004 0.000 0.207 135 K C 2.285 178.835 176.600 -0.082 0.000 1.048 135 K CA 1.536 57.780 56.287 -0.071 0.000 0.930 135 K CB -1.005 31.427 32.500 -0.114 0.000 0.716 135 K HN 0.211 nan 8.250 nan 0.000 0.444 136 G N 1.748 110.492 108.800 -0.093 0.000 2.484 136 G HA2 -0.276 3.687 3.960 0.004 0.000 0.215 136 G HA3 -0.276 3.687 3.960 0.004 0.000 0.215 136 G C 1.409 176.264 174.900 -0.075 0.000 1.219 136 G CA 0.681 45.721 45.100 -0.099 0.000 0.791 136 G HN 0.245 nan 8.290 nan 0.000 0.550 137 R N 0.380 120.886 120.500 0.011 0.000 2.120 137 R HA -0.002 4.341 4.340 0.004 0.000 0.234 137 R C 2.819 179.060 176.300 -0.098 0.000 1.123 137 R CA 0.862 56.939 56.100 -0.038 0.000 0.975 137 R CB -0.537 29.830 30.300 0.111 0.000 0.866 137 R HN 0.369 nan 8.270 nan 0.000 0.446 138 G N 1.057 109.824 108.800 -0.056 0.000 2.418 138 G HA2 -0.299 3.664 3.960 0.004 0.000 0.217 138 G HA3 -0.299 3.664 3.960 0.004 0.000 0.217 138 G C 1.208 176.076 174.900 -0.054 0.000 1.158 138 G CA 0.364 45.422 45.100 -0.069 0.000 0.771 138 G HN 0.282 nan 8.290 nan 0.000 0.545 139 F N 0.653 120.460 119.950 -0.238 0.000 2.134 139 F HA -0.052 4.477 4.527 0.004 0.000 0.299 139 F C 2.360 177.944 175.800 -0.360 0.000 1.097 139 F CA 1.077 58.882 58.000 -0.326 0.000 1.264 139 F CB -0.193 38.477 39.000 -0.549 0.000 1.001 139 F HN 0.176 nan 8.300 nan 0.000 0.479 140 Y N 0.561 120.650 120.300 -0.352 0.000 2.286 140 Y HA -0.044 4.509 4.550 0.004 0.000 0.293 140 Y C 2.493 178.190 175.900 -0.337 0.000 1.124 140 Y CA 1.265 59.102 58.100 -0.438 0.000 1.178 140 Y CB -1.118 37.054 38.460 -0.479 0.000 1.010 140 Y HN 0.147 nan 8.280 nan 0.000 0.536 141 E N -0.519 119.571 120.200 -0.183 0.000 2.038 141 E HA -0.260 4.093 4.350 0.004 0.000 0.195 141 E C 1.668 178.202 176.600 -0.110 0.000 1.000 141 E CA 1.525 57.864 56.400 -0.101 0.000 0.803 141 E CB -0.358 29.282 29.700 -0.099 0.000 0.750 141 E HN 0.594 nan 8.360 nan 0.000 0.448 142 H N -0.619 118.352 119.070 -0.165 0.000 2.554 142 H HA -0.085 4.474 4.556 0.004 0.000 0.290 142 H C 1.308 176.510 175.328 -0.210 0.000 1.058 142 H CA 0.477 56.424 56.048 -0.169 0.000 1.224 142 H CB 0.145 29.801 29.762 -0.177 0.000 1.359 142 H HN 0.098 nan 8.280 nan 0.000 0.589 143 L N -1.290 119.854 121.223 -0.132 0.000 2.693 143 L HA 0.225 4.567 4.340 0.004 0.000 0.235 143 L C 1.283 178.167 176.870 0.023 0.000 1.127 143 L CA 0.268 55.020 54.840 -0.147 0.000 0.914 143 L CB 0.789 42.621 42.059 -0.379 0.000 1.193 143 L HN 0.345 nan 8.230 nan 0.000 0.502 144 G N 0.859 109.647 108.800 -0.020 0.000 2.256 144 G HA2 -0.208 3.754 3.960 0.004 0.000 0.272 144 G HA3 -0.208 3.754 3.960 0.004 0.000 0.272 144 G C 0.399 175.185 174.900 -0.189 0.000 1.076 144 G CA 0.007 45.078 45.100 -0.049 0.000 0.882 144 G HN 0.477 nan 8.290 nan 0.000 0.497 145 G N -1.100 107.504 108.800 -0.327 0.000 2.377 145 G HA2 0.771 4.733 3.960 0.004 0.000 0.299 145 G HA3 0.771 4.733 3.960 0.004 0.000 0.299 145 G C 0.291 175.019 174.900 -0.288 0.000 1.150 145 G CA 0.117 44.651 45.100 -0.944 0.000 0.847 145 G HN 1.641 nan 8.290 nan 0.000 0.501 146 V N 1.220 120.902 119.914 -0.388 0.000 2.547 146 V HA 0.657 4.780 4.120 0.004 0.000 0.299 146 V C 0.090 175.885 176.094 -0.498 0.000 1.040 146 V CA -1.431 60.691 62.300 -0.296 0.000 0.913 146 V CB 1.518 33.210 31.823 -0.219 0.000 0.992 146 V HN 0.582 nan 8.190 nan 0.000 0.449 147 L N 4.157 125.053 121.223 -0.545 0.000 2.462 147 L HA 0.316 4.658 4.340 0.004 0.000 0.272 147 L C 0.584 177.187 176.870 -0.445 0.000 1.166 147 L CA 0.614 55.051 54.840 -0.671 0.000 0.880 147 L CB 0.192 41.960 42.059 -0.486 0.000 1.142 147 L HN 0.823 nan 8.230 nan 0.000 0.473 148 L N 4.020 124.943 121.223 -0.499 0.000 2.685 148 L HA 0.545 4.888 4.340 0.004 0.000 0.235 148 L C 0.877 177.739 176.870 -0.014 0.000 1.070 148 L CA 0.329 54.974 54.840 -0.325 0.000 0.888 148 L CB 0.062 41.640 42.059 -0.802 0.000 1.203 148 L HN 0.804 nan 8.230 nan 0.000 0.499 149 G N 0.717 109.469 108.800 -0.080 0.000 2.339 149 G HA2 0.180 4.143 3.960 0.004 0.000 0.302 149 G HA3 0.180 4.143 3.960 0.004 0.000 0.302 149 G C -1.843 173.163 174.900 0.176 0.000 1.425 149 G CA -0.721 44.451 45.100 0.121 0.000 0.899 149 G HN 0.076 nan 8.290 nan 0.000 0.619 150 E N -0.729 119.639 120.200 0.280 0.000 2.249 150 E HA 0.812 5.165 4.350 0.004 0.000 0.263 150 E C -0.378 176.560 176.600 0.562 0.000 0.950 150 E CA -1.153 55.500 56.400 0.421 0.000 0.827 150 E CB 2.753 32.630 29.700 0.295 0.000 1.220 150 E HN 0.589 nan 8.360 nan 0.000 0.411 151 R N 0.882 121.731 120.500 0.583 0.000 2.604 151 R HA 0.153 4.496 4.340 0.004 0.000 0.281 151 R C -1.341 174.959 176.300 0.001 0.000 1.020 151 R CA -0.573 55.687 56.100 0.266 0.000 0.899 151 R CB 2.127 32.391 30.300 -0.060 0.000 1.205 151 R HN 0.780 nan 8.270 nan 0.000 0.450 152 E N 5.490 125.395 120.200 -0.492 0.000 2.259 152 E HA 0.306 4.659 4.350 0.004 0.000 0.281 152 E C -0.825 175.408 176.600 -0.611 0.000 1.027 152 E CA -0.540 55.157 56.400 -1.171 0.000 0.838 152 E CB 0.747 29.492 29.700 -1.592 0.000 1.066 152 E HN 0.518 nan 8.360 nan 0.000 0.401 153 I N 1.252 121.508 120.570 -0.523 0.000 2.534 153 I HA 0.371 4.543 4.170 0.004 0.000 0.286 153 I C -0.617 175.331 176.117 -0.282 0.000 1.094 153 I CA -0.894 60.205 61.300 -0.336 0.000 1.055 153 I CB 1.827 39.670 38.000 -0.261 0.000 1.225 153 I HN 0.421 nan 8.210 nan 0.000 0.435 154 E N 5.480 125.539 120.200 -0.235 0.000 2.292 154 E HA 0.234 4.587 4.350 0.004 0.000 0.265 154 E C -1.530 174.962 176.600 -0.180 0.000 1.093 154 E CA -0.363 55.928 56.400 -0.182 0.000 0.922 154 E CB 1.028 30.647 29.700 -0.135 0.000 1.001 154 E HN 0.623 nan 8.360 nan 0.000 0.444 155 L N 4.049 125.137 121.223 -0.225 0.000 2.356 155 L HA 0.429 4.771 4.340 0.004 0.000 0.277 155 L C 0.597 177.222 176.870 -0.408 0.000 0.996 155 L CA 0.494 55.102 54.840 -0.385 0.000 0.822 155 L CB 1.687 43.453 42.059 -0.489 0.000 1.256 155 L HN 0.665 nan 8.230 nan 0.000 0.413 156 G N 3.228 111.846 108.800 -0.303 0.000 2.296 156 G HA2 -0.042 3.921 3.960 0.004 0.000 0.282 156 G HA3 -0.042 3.921 3.960 0.004 0.000 0.282 156 G C 1.024 175.956 174.900 0.055 0.000 1.014 156 G CA 1.018 46.190 45.100 0.120 0.000 0.812 156 G HN 1.965 nan 8.290 nan 0.000 0.508 157 G N -1.683 107.117 108.800 0.000 0.000 2.317 157 G HA2 0.173 4.136 3.960 0.004 0.000 0.227 157 G HA3 0.173 4.136 3.960 0.004 0.000 0.227 157 G C 1.043 175.926 174.900 -0.029 0.000 1.042 157 G CA 1.159 46.258 45.100 -0.002 0.000 0.623 157 G HN 2.240 nan 8.290 nan 0.000 0.509 158 A N -0.177 122.613 122.820 -0.050 0.000 2.346 158 A HA 0.688 5.011 4.320 0.004 0.000 0.252 158 A C 0.442 177.977 177.584 -0.082 0.000 1.089 158 A CA 1.008 53.017 52.037 -0.047 0.000 0.797 158 A CB 0.521 19.496 19.000 -0.042 0.000 1.047 158 A HN 0.555 nan 8.150 nan 0.000 0.494 159 K N 1.351 121.712 120.400 -0.065 0.000 2.499 159 K HA 0.480 4.803 4.320 0.004 0.000 0.215 159 K C -0.678 175.842 176.600 -0.135 0.000 1.041 159 K CA 0.102 56.314 56.287 -0.125 0.000 1.031 159 K CB -0.338 32.112 32.500 -0.083 0.000 1.479 159 K HN 0.615 nan 8.250 nan 0.000 0.518 160 L N 0.739 121.861 121.223 -0.170 0.000 2.569 160 L HA 0.613 4.955 4.340 0.004 0.000 0.247 160 L C -0.320 176.388 176.870 -0.270 0.000 1.135 160 L CA -1.039 53.757 54.840 -0.075 0.000 0.812 160 L CB 0.607 42.653 42.059 -0.022 0.000 1.431 160 L HN 0.300 nan 8.230 nan 0.000 0.499 161 W N -0.608 120.709 121.300 0.028 0.000 2.915 161 W HA 0.524 5.186 4.660 0.004 0.000 0.337 161 W C -0.575 176.004 176.519 0.099 0.000 1.102 161 W CA -0.284 57.094 57.345 0.054 0.000 1.224 161 W CB 1.583 31.080 29.460 0.062 0.000 1.416 161 W HN 0.274 nan 8.180 nan 0.000 0.503 162 E N 1.165 121.592 120.200 0.379 0.000 2.277 162 E HA 0.641 4.994 4.350 0.004 0.000 0.266 162 E C -1.090 175.833 176.600 0.539 0.000 0.901 162 E CA -1.154 55.492 56.400 0.409 0.000 0.782 162 E CB 2.740 32.666 29.700 0.376 0.000 1.228 162 E HN 0.286 nan 8.360 nan 0.000 0.424 163 V N -1.656 118.531 119.914 0.454 0.000 2.864 163 V HA 0.925 5.048 4.120 0.004 0.000 0.314 163 V C -0.615 175.481 176.094 0.004 0.000 1.073 163 V CA -0.917 61.532 62.300 0.249 0.000 0.956 163 V CB 1.535 33.434 31.823 0.127 0.000 1.023 163 V HN 0.731 nan 8.190 nan 0.000 0.435 164 A N 2.705 125.198 122.820 -0.545 0.000 2.337 164 A HA 0.896 5.219 4.320 0.004 0.000 0.329 164 A C -1.401 175.732 177.584 -0.752 0.000 1.146 164 A CA -0.555 50.868 52.037 -1.023 0.000 0.800 164 A CB 1.005 18.783 19.000 -2.036 0.000 1.220 164 A HN 0.890 nan 8.150 nan 0.000 0.472 165 Y N 0.296 120.207 120.300 -0.649 0.000 2.429 165 Y HA 0.575 5.127 4.550 0.004 0.000 0.342 165 Y C 0.900 176.442 175.900 -0.598 0.000 1.004 165 Y CA -0.228 57.548 58.100 -0.540 0.000 1.075 165 Y CB 2.413 40.651 38.460 -0.369 0.000 1.214 165 Y HN 0.844 nan 8.280 nan 0.000 0.455 166 G N 1.837 110.298 108.800 -0.566 0.000 2.410 166 G HA2 0.645 4.608 3.960 0.004 0.000 0.330 166 G HA3 0.645 4.608 3.960 0.004 0.000 0.330 166 G C -1.832 172.825 174.900 -0.405 0.000 1.142 166 G CA -0.451 44.380 45.100 -0.448 0.000 0.902 166 G HN 0.359 nan 8.290 nan 0.000 0.491 167 F N 0.241 120.328 119.950 0.229 0.000 2.585 167 F HA 0.260 4.790 4.527 0.004 0.000 0.319 167 F C -0.514 175.398 175.800 0.186 0.000 1.165 167 F CA -1.146 56.972 58.000 0.197 0.000 0.949 167 F CB 2.515 41.644 39.000 0.215 0.000 1.218 167 F HN 0.322 nan 8.300 nan 0.000 0.453 168 D N 4.217 124.766 120.400 0.249 0.000 2.352 168 D HA 0.257 4.900 4.640 0.004 0.000 0.245 168 D C -0.054 176.328 176.300 0.138 0.000 1.224 168 D CA -0.123 53.958 54.000 0.135 0.000 0.879 168 D CB 0.844 41.684 40.800 0.066 0.000 1.057 168 D HN 0.525 nan 8.370 nan 0.000 0.491 169 L N 2.311 123.605 121.223 0.118 0.000 3.108 169 L HA 0.719 5.061 4.340 0.004 0.000 0.251 169 L C 0.325 177.199 176.870 0.007 0.000 1.315 169 L CA -0.554 54.326 54.840 0.066 0.000 1.048 169 L CB 1.039 43.131 42.059 0.056 0.000 1.432 169 L HN 0.235 nan 8.230 nan 0.000 0.543 170 G N -1.620 107.169 108.800 -0.020 0.000 2.727 170 G HA2 0.597 4.559 3.960 0.004 0.000 0.289 170 G HA3 0.597 4.559 3.960 0.004 0.000 0.289 170 G C -0.421 174.391 174.900 -0.146 0.000 1.418 170 G CA -0.351 44.680 45.100 -0.115 0.000 0.818 170 G HN 0.158 nan 8.290 nan 0.000 0.486 171 G N -1.062 107.568 108.800 -0.284 0.000 5.253 171 G HA2 0.258 4.220 3.960 0.004 0.000 0.238 171 G HA3 0.258 4.220 3.960 0.004 0.000 0.238 171 G C -0.271 174.529 174.900 -0.167 0.000 0.867 171 G CA -0.293 44.696 45.100 -0.184 0.000 0.717 171 G HN 0.493 nan 8.290 nan 0.000 0.405 172 H N 2.242 121.349 119.070 0.062 0.000 2.799 172 H HA 0.193 4.752 4.556 0.004 0.000 0.225 172 H C -0.082 175.379 175.328 0.222 0.000 1.904 172 H CA 0.115 56.259 56.048 0.160 0.000 1.344 172 H CB 0.266 30.152 29.762 0.206 0.000 1.744 172 H HN 0.171 nan 8.280 nan 0.000 0.542 173 K N 1.546 122.033 120.400 0.146 0.000 2.293 173 K HA 0.184 4.507 4.320 0.004 0.000 0.267 173 K C -0.404 176.223 176.600 0.045 0.000 1.010 173 K CA -0.443 55.926 56.287 0.136 0.000 0.875 173 K CB 1.200 33.719 32.500 0.032 0.000 1.106 173 K HN 0.183 nan 8.250 nan 0.000 0.450 174 W N 0.000 121.317 121.300 0.029 0.000 2.388 174 W HA 0.000 4.663 4.660 0.004 0.000 0.303 174 W CA 0.000 57.357 57.345 0.020 0.000 1.226 174 W CB 0.000 29.470 29.460 0.016 0.000 1.126 174 W HN 0.000 nan 8.180 nan 0.000 0.535