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 3bj8_1_D DATA FIRST_RESID 3 DATA SEQUENCE KFKIRPATAS DCSDILRLIK ELAKYEYMED QVILTEKDLQ EDGFGEHPFY DATA SEQUENCE HCLVAEVPKE HWTPEGHSIV GFAMYYFTYD PWIGKLLYLE DFFVMSDYRG DATA SEQUENCE FGIGSEILKN LSQVAMKCRC SSMHFLVAEW NEPSINFYKR RGASDLXXXX DATA SEQUENCE GWRLFKIDKE YLLKM 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.649 176.600 0.082 0.000 0.988 3 K CA 0.000 56.250 56.287 -0.061 0.000 0.838 3 K CB 0.000 32.451 32.500 -0.082 0.000 1.064 4 F N -0.336 119.623 119.950 0.016 0.000 2.769 4 F HA 0.587 5.115 4.527 0.000 0.000 0.313 4 F C -2.252 173.575 175.800 0.045 0.000 1.146 4 F CA -1.039 56.980 58.000 0.031 0.000 0.934 4 F CB 1.061 40.069 39.000 0.014 0.000 1.283 4 F HN -0.152 nan 8.300 nan 0.000 0.443 5 K N 3.147 123.756 120.400 0.348 0.000 2.471 5 K HA 0.597 4.917 4.320 0.000 0.000 0.252 5 K C -1.444 175.320 176.600 0.273 0.000 0.938 5 K CA -0.860 55.568 56.287 0.236 0.000 0.796 5 K CB 2.390 34.971 32.500 0.135 0.000 1.161 5 K HN 0.491 nan 8.250 nan 0.000 0.425 6 I N 4.294 125.025 120.570 0.269 0.000 2.365 6 I HA 0.377 4.547 4.170 0.000 0.000 0.291 6 I C 0.289 176.500 176.117 0.156 0.000 1.004 6 I CA -0.218 61.208 61.300 0.210 0.000 1.311 6 I CB 0.836 38.963 38.000 0.212 0.000 1.401 6 I HN 0.731 nan 8.210 nan 0.000 0.491 7 R N 5.229 125.818 120.500 0.147 0.000 2.728 7 R HA 0.666 5.006 4.340 0.000 0.000 0.274 7 R C -3.260 173.130 176.300 0.151 0.000 1.030 7 R CA -1.653 54.527 56.100 0.133 0.000 0.876 7 R CB 0.940 31.311 30.300 0.118 0.000 1.259 7 R HN 0.125 nan 8.270 nan 0.000 0.468 8 P HA 0.154 nan 4.420 nan 0.000 0.275 8 P C -0.687 176.733 177.300 0.199 0.000 1.228 8 P CA -0.133 63.073 63.100 0.178 0.000 0.786 8 P CB 0.987 32.781 31.700 0.157 0.000 0.927 9 A N 2.158 125.131 122.820 0.256 0.000 2.346 9 A HA 0.564 4.884 4.320 0.000 0.000 0.252 9 A C 0.388 178.208 177.584 0.393 0.000 1.089 9 A CA 0.296 52.520 52.037 0.312 0.000 0.797 9 A CB -0.326 18.930 19.000 0.427 0.000 1.047 9 A HN 0.613 nan 8.150 nan 0.000 0.494 10 T N -3.213 111.446 114.554 0.175 0.000 2.901 10 T HA 0.608 4.958 4.350 0.000 0.000 0.293 10 T C 0.950 175.180 174.700 -0.784 0.000 1.084 10 T CA -0.018 62.037 62.100 -0.074 0.000 1.008 10 T CB 1.363 70.196 68.868 -0.058 0.000 1.170 10 T HN 1.495 nan 8.240 nan 0.000 0.509 11 A N 1.278 123.364 122.820 -1.223 0.000 1.958 11 A HA -0.055 4.265 4.320 0.000 0.000 0.221 11 A C 2.311 179.566 177.584 -0.549 0.000 1.178 11 A CA 2.235 53.551 52.037 -1.202 0.000 0.642 11 A CB -1.430 17.198 19.000 -0.620 0.000 0.816 11 A HN 0.846 nan 8.150 nan 0.000 0.453 12 S N -0.276 115.221 115.700 -0.339 0.000 2.607 12 S HA -0.034 4.436 4.470 0.000 0.000 0.224 12 S C 0.895 175.395 174.600 -0.168 0.000 0.969 12 S CA 0.703 58.785 58.200 -0.197 0.000 0.927 12 S CB -0.202 62.922 63.200 -0.126 0.000 0.772 12 S HN 0.565 nan 8.310 nan 0.000 0.533 13 D N 0.493 120.783 120.400 -0.183 0.000 2.346 13 D HA 0.093 4.733 4.640 0.000 0.000 0.206 13 D C 1.685 177.920 176.300 -0.109 0.000 1.001 13 D CA 0.184 54.116 54.000 -0.113 0.000 0.871 13 D CB -0.167 40.617 40.800 -0.028 0.000 0.943 13 D HN 0.320 nan 8.370 nan 0.000 0.518 14 C N 0.469 119.699 119.300 -0.116 0.000 2.391 14 C HA -0.182 4.278 4.460 0.000 0.000 0.276 14 C C 2.996 177.920 174.990 -0.110 0.000 1.217 14 C CA 1.374 60.355 59.018 -0.063 0.000 1.766 14 C CB -0.954 26.761 27.740 -0.041 0.000 2.046 14 C HN 0.344 nan 8.230 nan 0.000 0.475 15 S N 0.379 116.000 115.700 -0.131 0.000 2.359 15 S HA -0.203 4.267 4.470 0.000 0.000 0.224 15 S C 1.603 176.069 174.600 -0.223 0.000 1.035 15 S CA 2.000 60.108 58.200 -0.154 0.000 1.018 15 S CB -0.480 62.636 63.200 -0.141 0.000 0.876 15 S HN 0.609 nan 8.310 nan 0.000 0.448 16 D N 0.828 121.079 120.400 -0.248 0.000 2.178 16 D HA -0.060 4.580 4.640 0.000 0.000 0.202 16 D C 2.024 178.132 176.300 -0.320 0.000 0.974 16 D CA 1.038 54.851 54.000 -0.310 0.000 0.841 16 D CB -0.130 40.508 40.800 -0.268 0.000 0.953 16 D HN 0.400 nan 8.370 nan 0.000 0.478 17 I N 0.990 121.388 120.570 -0.287 0.000 2.226 17 I HA -0.200 3.970 4.170 0.000 0.000 0.245 17 I C 2.530 178.392 176.117 -0.425 0.000 1.100 17 I CA 0.613 61.662 61.300 -0.419 0.000 1.374 17 I CB -0.904 36.962 38.000 -0.224 0.000 1.057 17 I HN 0.046 nan 8.210 nan 0.000 0.413 18 L N 1.253 122.315 121.223 -0.269 0.000 2.017 18 L HA -0.167 4.173 4.340 0.000 0.000 0.208 18 L C 2.807 179.542 176.870 -0.225 0.000 1.073 18 L CA 1.756 56.467 54.840 -0.215 0.000 0.745 18 L CB -0.801 41.169 42.059 -0.149 0.000 0.894 18 L HN 0.142 nan 8.230 nan 0.000 0.432 19 R N -0.709 119.645 120.500 -0.243 0.000 2.091 19 R HA -0.164 4.176 4.340 0.000 0.000 0.238 19 R C 2.224 178.398 176.300 -0.211 0.000 1.136 19 R CA 1.875 57.844 56.100 -0.218 0.000 0.959 19 R CB -0.361 29.766 30.300 -0.289 0.000 0.856 19 R HN 0.456 nan 8.270 nan 0.000 0.437 20 L N 0.454 121.502 121.223 -0.291 0.000 2.109 20 L HA -0.143 4.197 4.340 0.000 0.000 0.207 20 L C 2.394 179.084 176.870 -0.300 0.000 1.086 20 L CA 0.485 55.169 54.840 -0.260 0.000 0.760 20 L CB -0.352 41.475 42.059 -0.388 0.000 0.910 20 L HN 0.234 nan 8.230 nan 0.000 0.437 21 I N 0.481 120.856 120.570 -0.326 0.000 2.179 21 I HA -0.274 3.896 4.170 0.000 0.000 0.242 21 I C 2.409 178.434 176.117 -0.153 0.000 1.088 21 I CA 1.683 62.886 61.300 -0.161 0.000 1.357 21 I CB -0.879 37.038 38.000 -0.138 0.000 1.051 21 I HN 0.290 nan 8.210 nan 0.000 0.409 22 K N 0.242 120.550 120.400 -0.153 0.000 2.211 22 K HA -0.171 4.150 4.320 0.000 0.000 0.203 22 K C 1.980 178.504 176.600 -0.127 0.000 1.050 22 K CA 0.863 57.081 56.287 -0.115 0.000 0.945 22 K CB -0.048 32.397 32.500 -0.092 0.000 0.732 22 K HN 0.346 nan 8.250 nan 0.000 0.451 23 E N 0.628 120.720 120.200 -0.180 0.000 2.158 23 E HA -0.126 4.224 4.350 0.000 0.000 0.191 23 E C 1.834 178.239 176.600 -0.326 0.000 0.982 23 E CA 0.315 56.612 56.400 -0.171 0.000 0.823 23 E CB 0.201 29.853 29.700 -0.081 0.000 0.766 23 E HN 0.077 nan 8.360 nan 0.000 0.468 24 L N 0.455 121.347 121.223 -0.551 0.000 2.109 24 L HA 0.049 4.389 4.340 0.000 0.000 0.207 24 L C 2.097 178.884 176.870 -0.137 0.000 1.086 24 L CA 1.833 56.326 54.840 -0.577 0.000 0.760 24 L CB -0.470 41.234 42.059 -0.592 0.000 0.910 24 L HN 0.060 nan 8.230 nan 0.000 0.437 25 A N -0.418 122.339 122.820 -0.104 0.000 1.898 25 A HA -0.235 4.085 4.320 0.000 0.000 0.216 25 A C 2.431 179.992 177.584 -0.039 0.000 1.181 25 A CA 1.765 53.784 52.037 -0.030 0.000 0.620 25 A CB -0.597 18.386 19.000 -0.029 0.000 0.819 25 A HN 0.485 nan 8.150 nan 0.000 0.442 26 K N -1.655 118.707 120.400 -0.064 0.000 2.209 26 K HA -0.182 4.138 4.320 0.000 0.000 0.204 26 K C 1.748 178.233 176.600 -0.190 0.000 1.048 26 K CA 1.511 57.746 56.287 -0.087 0.000 0.940 26 K CB -0.318 32.150 32.500 -0.053 0.000 0.729 26 K HN 0.576 nan 8.250 nan 0.000 0.451 27 Y N 1.255 121.408 120.300 -0.245 0.000 2.439 27 Y HA -0.020 4.530 4.550 0.000 0.000 0.292 27 Y C 0.756 176.463 175.900 -0.323 0.000 1.130 27 Y CA 1.263 59.209 58.100 -0.258 0.000 1.254 27 Y CB 0.367 38.758 38.460 -0.115 0.000 1.000 27 Y HN 0.129 nan 8.280 nan 0.000 0.554 28 E N -1.000 119.090 120.200 -0.183 0.000 2.501 28 E HA 0.028 4.378 4.350 0.000 0.000 0.201 28 E C -0.939 175.664 176.600 0.006 0.000 1.016 28 E CA -0.087 56.270 56.400 -0.073 0.000 0.920 28 E CB 0.168 29.945 29.700 0.129 0.000 1.023 28 E HN 0.471 nan 8.360 nan 0.000 0.474 29 Y N 1.407 121.689 120.300 -0.030 0.000 3.128 29 Y HA -0.248 4.302 4.550 0.000 0.000 0.187 29 Y C 0.277 176.169 175.900 -0.014 0.000 1.597 29 Y CA 0.962 59.042 58.100 -0.034 0.000 1.183 29 Y CB -2.043 36.378 38.460 -0.064 0.000 1.454 29 Y HN 0.236 nan 8.280 nan 0.000 0.460 30 M N -2.018 117.626 119.600 0.073 0.000 5.964 30 M HA 0.173 4.653 4.480 0.000 0.000 0.699 30 M C 0.359 176.673 176.300 0.023 0.000 2.496 30 M CA 0.240 55.572 55.300 0.055 0.000 0.160 30 M CB -0.486 32.152 32.600 0.063 0.000 2.451 30 M HN 0.297 nan 8.290 nan 0.000 0.745 31 E N 0.553 120.757 120.200 0.007 0.000 2.338 31 E HA -0.141 4.209 4.350 0.000 0.000 0.197 31 E C 0.943 177.539 176.600 -0.006 0.000 1.007 31 E CA 1.548 57.942 56.400 -0.011 0.000 0.849 31 E CB -0.106 29.581 29.700 -0.021 0.000 0.774 31 E HN 0.754 nan 8.360 nan 0.000 0.506 32 D N 1.097 121.500 120.400 0.005 0.000 2.348 32 D HA -0.173 4.468 4.640 0.000 0.000 0.216 32 D C 1.507 177.808 176.300 0.002 0.000 0.970 32 D CA 0.483 54.485 54.000 0.003 0.000 0.889 32 D CB -0.054 40.752 40.800 0.009 0.000 0.912 32 D HN 0.131 nan 8.370 nan 0.000 0.524 33 Q N 0.499 120.303 119.800 0.006 0.000 2.389 33 Q HA 0.084 4.424 4.340 0.000 0.000 0.204 33 Q C 0.581 176.580 176.000 -0.002 0.000 0.944 33 Q CA 0.103 55.910 55.803 0.006 0.000 0.908 33 Q CB 0.487 29.234 28.738 0.016 0.000 1.002 33 Q HN 0.239 nan 8.270 nan 0.000 0.493 34 V N 3.790 123.699 119.914 -0.010 0.000 2.397 34 V HA 0.036 4.156 4.120 0.000 0.000 0.262 34 V C 1.414 177.493 176.094 -0.024 0.000 1.047 34 V CA 0.219 62.507 62.300 -0.021 0.000 1.003 34 V CB -0.161 31.642 31.823 -0.034 0.000 1.037 34 V HN 0.263 nan 8.190 nan 0.000 0.480 35 I N 1.945 122.501 120.570 -0.024 0.000 4.082 35 I HA 0.337 4.507 4.170 0.000 0.000 0.337 35 I C 0.598 176.696 176.117 -0.032 0.000 1.352 35 I CA -0.096 61.189 61.300 -0.025 0.000 1.097 35 I CB 0.389 38.377 38.000 -0.020 0.000 1.048 35 I HN 0.381 nan 8.210 nan 0.000 0.393 36 L N 3.280 124.480 121.223 -0.039 0.000 2.453 36 L HA 0.251 4.591 4.340 0.000 0.000 0.272 36 L C 0.772 177.615 176.870 -0.045 0.000 1.182 36 L CA 0.884 55.697 54.840 -0.045 0.000 0.858 36 L CB 0.917 42.941 42.059 -0.059 0.000 1.120 36 L HN 0.473 nan 8.230 nan 0.000 0.474 37 T N -0.347 114.184 114.554 -0.037 0.000 2.950 37 T HA 0.299 4.649 4.350 0.000 0.000 0.288 37 T C 0.814 175.495 174.700 -0.031 0.000 1.035 37 T CA -0.318 61.761 62.100 -0.035 0.000 1.028 37 T CB 1.126 69.978 68.868 -0.026 0.000 1.109 37 T HN 0.713 nan 8.240 nan 0.000 0.514 38 E N 0.505 120.684 120.200 -0.036 0.000 2.070 38 E HA -0.218 4.132 4.350 0.000 0.000 0.197 38 E C 1.534 178.132 176.600 -0.004 0.000 1.004 38 E CA 1.153 57.534 56.400 -0.031 0.000 0.805 38 E CB -0.025 29.647 29.700 -0.047 0.000 0.744 38 E HN 0.487 nan 8.360 nan 0.000 0.451 39 K N 0.951 121.348 120.400 -0.005 0.000 2.103 39 K HA -0.148 4.172 4.320 0.000 0.000 0.207 39 K C 1.762 178.380 176.600 0.030 0.000 1.048 39 K CA 1.242 57.534 56.287 0.009 0.000 0.930 39 K CB -0.399 32.101 32.500 -0.001 0.000 0.716 39 K HN 0.331 nan 8.250 nan 0.000 0.444 40 D N 0.981 121.392 120.400 0.019 0.000 2.097 40 D HA -0.118 4.522 4.640 0.000 0.000 0.195 40 D C 2.149 178.501 176.300 0.086 0.000 0.989 40 D CA 0.843 54.858 54.000 0.024 0.000 0.827 40 D CB -0.098 40.697 40.800 -0.008 0.000 0.966 40 D HN 0.118 nan 8.370 nan 0.000 0.456 41 L N 0.724 122.006 121.223 0.098 0.000 2.046 41 L HA -0.207 4.133 4.340 0.000 0.000 0.208 41 L C 2.624 179.715 176.870 0.369 0.000 1.077 41 L CA 1.149 56.121 54.840 0.220 0.000 0.747 41 L CB -0.286 41.850 42.059 0.128 0.000 0.896 41 L HN 0.011 nan 8.230 nan 0.000 0.432 42 Q N -0.402 119.538 119.800 0.233 0.000 2.119 42 Q HA -0.208 4.132 4.340 0.000 0.000 0.201 42 Q C 2.064 178.222 176.000 0.264 0.000 0.972 42 Q CA 1.467 57.419 55.803 0.248 0.000 0.847 42 Q CB -0.027 28.750 28.738 0.064 0.000 0.903 42 Q HN 0.572 nan 8.270 nan 0.000 0.433 43 E N 0.618 120.918 120.200 0.166 0.000 2.072 43 E HA -0.132 4.218 4.350 0.000 0.000 0.190 43 E C 1.256 177.941 176.600 0.141 0.000 0.982 43 E CA 0.942 57.418 56.400 0.126 0.000 0.803 43 E CB 0.125 29.867 29.700 0.070 0.000 0.755 43 E HN 0.323 nan 8.360 nan 0.000 0.453 44 D N -0.410 120.091 120.400 0.168 0.000 2.347 44 D HA -0.017 4.623 4.640 0.000 0.000 0.213 44 D C 1.442 177.787 176.300 0.076 0.000 0.985 44 D CA 0.723 54.842 54.000 0.198 0.000 0.879 44 D CB 0.439 41.358 40.800 0.199 0.000 0.919 44 D HN 0.252 nan 8.370 nan 0.000 0.526 45 G N -1.129 107.615 108.800 -0.093 0.000 3.274 45 G HA2 0.122 4.082 3.960 0.000 0.000 0.250 45 G HA3 0.122 4.082 3.960 0.000 0.000 0.250 45 G C 0.333 174.614 174.900 -1.031 0.000 1.024 45 G CA -0.256 44.317 45.100 -0.877 0.000 0.840 45 G HN 0.071 nan 8.290 nan 0.000 0.522 46 F N 0.993 120.876 119.950 -0.112 0.000 2.815 46 F HA 0.448 4.975 4.527 -0.000 0.000 0.335 46 F C 1.165 176.937 175.800 -0.047 0.000 1.179 46 F CA -0.901 57.057 58.000 -0.071 0.000 1.204 46 F CB 1.094 40.074 39.000 -0.034 0.000 1.050 46 F HN 0.127 nan 8.300 nan 0.000 0.510 47 G N -0.377 108.433 108.800 0.017 0.000 2.705 47 G HA2 0.282 4.243 3.960 0.000 0.000 0.299 47 G HA3 0.282 4.243 3.960 0.000 0.000 0.299 47 G C 0.725 175.571 174.900 -0.090 0.000 1.315 47 G CA -0.296 44.805 45.100 0.002 0.000 1.045 47 G HN 0.004 nan 8.290 nan 0.000 0.517 48 E N 0.033 120.135 120.200 -0.163 0.000 2.097 48 E HA -0.131 4.219 4.350 0.000 0.000 0.196 48 E C 0.133 176.438 176.600 -0.492 0.000 1.000 48 E CA 1.202 57.383 56.400 -0.365 0.000 0.804 48 E CB -0.146 29.230 29.700 -0.541 0.000 0.740 48 E HN 0.400 nan 8.360 nan 0.000 0.454 49 H N 0.307 119.333 119.070 -0.073 0.000 2.725 49 H HA 0.353 4.909 4.556 -0.000 0.000 0.283 49 H C -2.195 172.981 175.328 -0.253 0.000 1.110 49 H CA -2.488 53.462 56.048 -0.163 0.000 1.289 49 H CB 0.641 30.288 29.762 -0.191 0.000 1.400 49 H HN -0.030 nan 8.280 nan 0.000 0.493 50 P HA 0.065 nan 4.420 nan 0.000 0.275 50 P C 0.306 177.339 177.300 -0.445 0.000 1.227 50 P CA -0.118 62.759 63.100 -0.371 0.000 0.781 50 P CB 0.675 32.018 31.700 -0.595 0.000 0.906 51 F N 1.305 121.070 119.950 -0.310 0.000 2.776 51 F HA 0.155 4.682 4.527 0.001 0.000 0.300 51 F C 0.675 176.395 175.800 -0.132 0.000 1.116 51 F CA 0.321 58.226 58.000 -0.159 0.000 1.375 51 F CB 0.072 39.046 39.000 -0.044 0.000 1.109 51 F HN 0.319 nan 8.300 nan 0.000 0.585 52 Y N -3.039 117.124 120.300 -0.229 0.000 2.656 52 Y HA 0.585 5.136 4.550 0.001 0.000 0.334 52 Y C -1.325 174.158 175.900 -0.694 0.000 1.179 52 Y CA -1.946 55.991 58.100 -0.271 0.000 1.050 52 Y CB 0.732 39.176 38.460 -0.026 0.000 1.308 52 Y HN -0.209 nan 8.280 nan 0.000 0.456 53 H N 1.014 119.866 119.070 -0.364 0.000 2.690 53 H HA 0.672 5.228 4.556 0.000 0.000 0.368 53 H C -1.193 173.920 175.328 -0.359 0.000 1.150 53 H CA -0.815 54.852 56.048 -0.635 0.000 1.174 53 H CB 2.301 31.369 29.762 -1.157 0.000 1.684 53 H HN 1.027 nan 8.280 nan 0.000 0.538 54 C N 4.120 123.437 119.300 0.029 0.000 2.698 54 C HA 0.612 5.072 4.460 0.000 0.000 0.309 54 C C -1.091 174.067 174.990 0.280 0.000 1.186 54 C CA -0.543 58.623 59.018 0.247 0.000 1.474 54 C CB 0.052 28.039 27.740 0.412 0.000 2.020 54 C HN 0.688 nan 8.230 nan 0.000 0.474 55 L N 5.957 127.369 121.223 0.316 0.000 2.341 55 L HA 0.786 5.126 4.340 0.000 0.000 0.278 55 L C -0.028 177.011 176.870 0.281 0.000 1.005 55 L CA -0.436 54.565 54.840 0.268 0.000 0.818 55 L CB 1.767 43.962 42.059 0.227 0.000 1.259 55 L HN 0.698 nan 8.230 nan 0.000 0.418 56 V N 0.188 120.240 119.914 0.230 0.000 2.960 56 V HA 0.946 5.066 4.120 0.000 0.000 0.315 56 V C -0.297 175.884 176.094 0.145 0.000 1.087 56 V CA -0.757 61.666 62.300 0.205 0.000 0.982 56 V CB 1.842 33.755 31.823 0.150 0.000 1.039 56 V HN 0.775 nan 8.190 nan 0.000 0.437 57 A N 2.069 124.947 122.820 0.097 0.000 2.287 57 A HA 0.750 5.070 4.320 0.000 0.000 0.317 57 A C -0.300 177.304 177.584 0.034 0.000 1.220 57 A CA -0.485 51.588 52.037 0.060 0.000 0.835 57 A CB 0.753 19.726 19.000 -0.044 0.000 1.180 57 A HN 1.057 nan 8.150 nan 0.000 0.500 58 E N 2.258 122.515 120.200 0.095 0.000 2.171 58 E HA 0.559 4.909 4.350 0.000 0.000 0.271 58 E C -0.691 176.005 176.600 0.160 0.000 0.916 58 E CA -0.674 55.776 56.400 0.083 0.000 0.774 58 E CB 1.615 31.369 29.700 0.090 0.000 1.128 58 E HN 0.672 nan 8.360 nan 0.000 0.403 59 V N 1.402 121.419 119.914 0.171 0.000 2.850 59 V HA 0.689 4.809 4.120 0.000 0.000 0.315 59 V C -2.589 173.740 176.094 0.391 0.000 1.064 59 V CA -2.413 60.049 62.300 0.270 0.000 0.979 59 V CB 1.100 33.083 31.823 0.266 0.000 1.039 59 V HN 0.628 nan 8.190 nan 0.000 0.452 60 P HA 0.229 nan 4.420 nan 0.000 0.272 60 P C 0.638 177.995 177.300 0.094 0.000 1.240 60 P CA -0.406 62.837 63.100 0.239 0.000 0.791 60 P CB 0.489 32.296 31.700 0.178 0.000 0.978 61 K N 1.260 121.485 120.400 -0.293 0.000 2.089 61 K HA -0.223 4.097 4.320 0.000 0.000 0.210 61 K C 1.459 177.656 176.600 -0.671 0.000 1.048 61 K CA 2.004 57.677 56.287 -1.023 0.000 0.926 61 K CB -0.482 31.544 32.500 -0.790 0.000 0.714 61 K HN 0.437 nan 8.250 nan 0.000 0.448 62 E N -0.601 119.356 120.200 -0.406 0.000 2.333 62 E HA -0.132 4.218 4.350 0.000 0.000 0.198 62 E C 1.020 177.326 176.600 -0.490 0.000 1.007 62 E CA 0.952 57.083 56.400 -0.449 0.000 0.845 62 E CB -0.081 29.306 29.700 -0.520 0.000 0.766 62 E HN 0.391 nan 8.360 nan 0.000 0.507 63 H N -1.850 117.252 119.070 0.053 0.000 2.581 63 H HA 0.082 4.638 4.556 0.000 0.000 0.275 63 H C -0.313 175.252 175.328 0.395 0.000 1.126 63 H CA -0.508 55.658 56.048 0.197 0.000 1.097 63 H CB -0.187 29.693 29.762 0.198 0.000 1.626 63 H HN 0.069 nan 8.280 nan 0.000 0.565 64 W N 3.260 124.640 121.300 0.133 0.000 2.148 64 W HA 0.015 4.675 4.660 -0.000 0.000 0.347 64 W C 1.286 177.886 176.519 0.135 0.000 1.288 64 W CA -0.404 56.997 57.345 0.093 0.000 1.252 64 W CB 0.186 29.662 29.460 0.028 0.000 1.156 64 W HN 0.055 nan 8.180 nan 0.000 0.580 65 T N 0.276 115.008 114.554 0.297 0.000 2.795 65 T HA 0.044 4.395 4.350 0.000 0.000 0.314 65 T C -1.591 173.215 174.700 0.178 0.000 1.069 65 T CA -0.857 61.397 62.100 0.257 0.000 1.071 65 T CB 0.552 69.518 68.868 0.164 0.000 0.988 65 T HN 0.149 nan 8.240 nan 0.000 0.543 66 P HA -0.050 nan 4.420 nan 0.000 0.218 66 P C 1.008 178.327 177.300 0.031 0.000 1.148 66 P CA 0.955 64.108 63.100 0.088 0.000 0.822 66 P CB -0.021 31.729 31.700 0.084 0.000 0.784 67 E N -1.431 118.766 120.200 -0.004 0.000 2.511 67 E HA 0.203 4.553 4.350 0.000 0.000 0.196 67 E C 1.185 177.554 176.600 -0.384 0.000 1.066 67 E CA 0.671 56.995 56.400 -0.126 0.000 0.871 67 E CB -0.930 28.744 29.700 -0.042 0.000 0.863 67 E HN 0.158 nan 8.360 nan 0.000 0.520 68 G N 1.251 109.916 108.800 -0.225 0.000 2.204 68 G HA2 -0.225 3.735 3.960 0.000 0.000 0.244 68 G HA3 -0.225 3.735 3.960 0.000 0.000 0.244 68 G C -0.454 174.228 174.900 -0.364 0.000 1.062 68 G CA -0.292 44.728 45.100 -0.134 0.000 0.798 68 G HN 0.291 nan 8.290 nan 0.000 0.496 69 H N -0.616 118.383 119.070 -0.119 0.000 2.529 69 H HA 0.617 5.173 4.556 0.000 0.000 0.348 69 H C 0.917 175.783 175.328 -0.769 0.000 1.152 69 H CA -0.057 55.726 56.048 -0.442 0.000 1.202 69 H CB 1.998 31.599 29.762 -0.269 0.000 1.562 69 H HN 0.093 nan 8.280 nan 0.000 0.515 70 S N 1.610 116.735 115.700 -0.958 0.000 2.425 70 S HA 0.056 4.526 4.470 0.000 0.000 0.225 70 S C 0.823 175.207 174.600 -0.360 0.000 1.024 70 S CA 0.135 57.777 58.200 -0.930 0.000 0.951 70 S CB 0.114 62.852 63.200 -0.771 0.000 0.796 70 S HN 0.340 nan 8.310 nan 0.000 0.498 71 I N 3.280 123.678 120.570 -0.287 0.000 2.325 71 I HA 0.208 4.378 4.170 0.000 0.000 0.291 71 I C 0.889 176.871 176.117 -0.225 0.000 1.019 71 I CA -0.156 61.028 61.300 -0.193 0.000 1.302 71 I CB 0.987 38.894 38.000 -0.155 0.000 1.401 71 I HN 0.113 nan 8.210 nan 0.000 0.485 72 V N 2.883 122.639 119.914 -0.263 0.000 3.380 72 V HA 0.752 4.872 4.120 0.000 0.000 0.307 72 V C 0.455 176.418 176.094 -0.217 0.000 1.434 72 V CA 0.212 62.279 62.300 -0.387 0.000 1.075 72 V CB 0.240 31.523 31.823 -0.900 0.000 0.954 72 V HN 0.839 nan 8.190 nan 0.000 0.444 73 G N 0.551 109.320 108.800 -0.053 0.000 2.547 73 G HA2 0.643 4.603 3.960 0.000 0.000 0.291 73 G HA3 0.643 4.603 3.960 0.000 0.000 0.291 73 G C -1.562 173.529 174.900 0.319 0.000 1.471 73 G CA -0.076 45.069 45.100 0.076 0.000 0.798 73 G HN 1.100 nan 8.290 nan 0.000 0.504 74 F N -1.575 118.433 119.950 0.097 0.000 2.807 74 F HA 0.920 5.447 4.527 -0.000 0.000 0.316 74 F C -0.967 175.004 175.800 0.286 0.000 1.162 74 F CA -1.419 56.680 58.000 0.164 0.000 0.910 74 F CB 1.123 40.202 39.000 0.132 0.000 1.314 74 F HN 1.448 nan 8.300 nan 0.000 0.454 75 A N 2.624 125.440 122.820 -0.008 0.000 2.455 75 A HA 0.793 5.113 4.320 0.000 0.000 0.300 75 A C -1.648 175.975 177.584 0.066 0.000 1.040 75 A CA -0.624 51.327 52.037 -0.143 0.000 0.697 75 A CB 1.827 20.749 19.000 -0.130 0.000 1.265 75 A HN 1.187 nan 8.150 nan 0.000 0.407 76 M N 2.841 122.455 119.600 0.024 0.000 2.393 76 M HA 0.778 5.259 4.480 0.000 0.000 0.316 76 M C -1.647 174.742 176.300 0.148 0.000 1.087 76 M CA -0.631 54.776 55.300 0.177 0.000 0.937 76 M CB 1.691 34.419 32.600 0.214 0.000 1.668 76 M HN 0.977 nan 8.290 nan 0.000 0.438 77 Y N 2.661 122.987 120.300 0.042 0.000 2.670 77 Y HA 0.791 5.340 4.550 -0.000 0.000 0.334 77 Y C -2.177 173.696 175.900 -0.046 0.000 1.185 77 Y CA -1.284 56.716 58.100 -0.166 0.000 1.053 77 Y CB 0.873 39.178 38.460 -0.258 0.000 1.298 77 Y HN 0.765 nan 8.280 nan 0.000 0.459 78 Y N -1.338 119.032 120.300 0.116 0.000 2.705 78 Y HA 0.795 5.345 4.550 -0.000 0.000 0.332 78 Y C -2.087 173.728 175.900 -0.142 0.000 1.221 78 Y CA -2.371 55.694 58.100 -0.059 0.000 1.059 78 Y CB 1.117 39.605 38.460 0.046 0.000 1.298 78 Y HN 0.490 nan 8.280 nan 0.000 0.459 79 F N 1.120 121.369 119.950 0.499 0.000 2.421 79 F HA 0.710 5.238 4.527 0.001 0.000 0.337 79 F C 0.440 176.431 175.800 0.318 0.000 1.105 79 F CA -0.490 57.706 58.000 0.328 0.000 1.049 79 F CB 2.121 41.256 39.000 0.225 0.000 1.139 79 F HN 0.680 nan 8.300 nan 0.000 0.479 80 T N -0.887 113.920 114.554 0.421 0.000 2.910 80 T HA 0.618 4.968 4.350 0.000 0.000 0.287 80 T C -1.780 173.095 174.700 0.291 0.000 1.050 80 T CA -0.861 61.419 62.100 0.300 0.000 1.011 80 T CB 1.947 70.940 68.868 0.209 0.000 1.195 80 T HN 0.430 nan 8.240 nan 0.000 0.540 81 Y N 0.177 120.507 120.300 0.052 0.000 2.442 81 Y HA 0.563 5.113 4.550 -0.000 0.000 0.344 81 Y C -1.226 174.661 175.900 -0.023 0.000 0.976 81 Y CA -1.134 56.977 58.100 0.017 0.000 1.040 81 Y CB 2.128 40.595 38.460 0.013 0.000 1.228 81 Y HN 0.984 nan 8.280 nan 0.000 0.451 82 D N 6.203 126.358 120.400 -0.409 0.000 2.308 82 D HA 0.422 5.063 4.640 0.000 0.000 0.242 82 D C -2.172 173.895 176.300 -0.389 0.000 1.059 82 D CA -2.334 51.472 54.000 -0.322 0.000 0.830 82 D CB 2.421 43.070 40.800 -0.251 0.000 1.161 82 D HN 0.234 nan 8.370 nan 0.000 0.494 83 P HA -0.101 nan 4.420 nan 0.000 0.218 83 P C 0.422 177.845 177.300 0.205 0.000 1.146 83 P CA 0.930 64.035 63.100 0.008 0.000 0.813 83 P CB 0.115 31.831 31.700 0.027 0.000 0.778 84 W N -0.620 120.621 121.300 -0.098 0.000 2.574 84 W HA 0.295 4.955 4.660 -0.000 0.000 0.282 84 W C 1.974 178.438 176.519 -0.092 0.000 1.197 84 W CA 0.235 57.540 57.345 -0.066 0.000 1.376 84 W CB -1.107 28.333 29.460 -0.033 0.000 1.091 84 W HN -0.042 nan 8.180 nan 0.000 0.569 85 I N -2.371 118.246 120.570 0.079 0.000 4.082 85 I HA 0.580 4.750 4.170 0.000 0.000 0.337 85 I C 1.126 177.150 176.117 -0.156 0.000 1.352 85 I CA 0.661 61.956 61.300 -0.009 0.000 1.097 85 I CB -0.231 37.783 38.000 0.023 0.000 1.048 85 I HN 0.057 nan 8.210 nan 0.000 0.393 86 G N 2.490 111.044 108.800 -0.410 0.000 2.498 86 G HA2 -0.250 3.710 3.960 0.000 0.000 0.245 86 G HA3 -0.250 3.710 3.960 0.000 0.000 0.245 86 G C -0.402 174.139 174.900 -0.599 0.000 1.204 86 G CA -0.190 44.442 45.100 -0.780 0.000 0.933 86 G HN 0.444 nan 8.290 nan 0.000 0.574 87 K N 0.258 120.574 120.400 -0.140 0.000 2.511 87 K HA 0.349 4.669 4.320 0.000 0.000 0.280 87 K C 0.063 176.667 176.600 0.007 0.000 1.008 87 K CA 0.637 56.977 56.287 0.087 0.000 1.050 87 K CB 0.023 32.597 32.500 0.123 0.000 0.889 87 K HN 0.438 nan 8.250 nan 0.000 0.484 88 L N 3.687 124.950 121.223 0.068 0.000 2.422 88 L HA 0.432 4.772 4.340 0.000 0.000 0.264 88 L C -0.860 176.094 176.870 0.140 0.000 0.984 88 L CA -0.974 53.856 54.840 -0.017 0.000 0.819 88 L CB 1.718 43.661 42.059 -0.193 0.000 1.330 88 L HN 0.512 nan 8.230 nan 0.000 0.410 89 L N 2.461 123.727 121.223 0.071 0.000 2.264 89 L HA 0.411 4.751 4.340 0.000 0.000 0.289 89 L C -1.370 175.487 176.870 -0.022 0.000 1.044 89 L CA -0.377 54.506 54.840 0.071 0.000 0.807 89 L CB 0.865 42.909 42.059 -0.026 0.000 1.192 89 L HN 0.536 nan 8.230 nan 0.000 0.425 90 Y N 5.859 126.062 120.300 -0.161 0.000 2.369 90 Y HA 0.365 4.915 4.550 -0.000 0.000 0.337 90 Y C -0.601 175.102 175.900 -0.328 0.000 0.961 90 Y CA -0.758 57.212 58.100 -0.216 0.000 1.186 90 Y CB 1.483 39.793 38.460 -0.251 0.000 1.139 90 Y HN 0.580 nan 8.280 nan 0.000 0.494 91 L N 6.375 127.245 121.223 -0.589 0.000 2.342 91 L HA 0.258 4.598 4.340 0.000 0.000 0.285 91 L C 0.909 177.523 176.870 -0.426 0.000 1.095 91 L CA 0.370 54.951 54.840 -0.431 0.000 0.843 91 L CB 0.596 42.386 42.059 -0.448 0.000 1.201 91 L HN 0.813 nan 8.230 nan 0.000 0.445 92 E N 2.674 122.768 120.200 -0.177 0.000 2.033 92 E HA -0.006 4.344 4.350 0.000 0.000 0.189 92 E C -0.276 176.363 176.600 0.064 0.000 0.979 92 E CA 1.226 57.672 56.400 0.075 0.000 0.802 92 E CB 0.301 30.133 29.700 0.219 0.000 0.763 92 E HN 0.719 nan 8.360 nan 0.000 0.449 93 D N -1.745 118.656 120.400 0.002 0.000 2.756 93 D HA 0.296 4.936 4.640 0.000 0.000 0.226 93 D C -1.810 174.398 176.300 -0.153 0.000 1.186 93 D CA -0.560 53.423 54.000 -0.029 0.000 0.845 93 D CB 1.243 42.059 40.800 0.027 0.000 1.610 93 D HN -0.017 nan 8.370 nan 0.000 0.465 94 F N 3.118 122.873 119.950 -0.326 0.000 2.588 94 F HA 0.657 5.184 4.527 0.000 0.000 0.318 94 F C -2.153 173.527 175.800 -0.201 0.000 1.155 94 F CA -1.235 56.554 58.000 -0.352 0.000 0.967 94 F CB 0.997 39.891 39.000 -0.177 0.000 1.236 94 F HN 0.209 nan 8.300 nan 0.000 0.455 95 F N 5.595 125.253 119.950 -0.487 0.000 2.650 95 F HA 0.726 5.253 4.527 0.000 0.000 0.310 95 F C -2.106 173.531 175.800 -0.272 0.000 1.112 95 F CA -0.778 56.995 58.000 -0.378 0.000 0.986 95 F CB 1.660 40.621 39.000 -0.065 0.000 1.285 95 F HN 0.229 nan 8.300 nan 0.000 0.440 96 V N 6.347 125.599 119.914 -1.102 0.000 2.638 96 V HA 0.383 4.503 4.120 0.000 0.000 0.306 96 V C 0.012 175.398 176.094 -1.180 0.000 1.052 96 V CA -0.870 60.919 62.300 -0.850 0.000 0.885 96 V CB 1.953 33.421 31.823 -0.591 0.000 0.999 96 V HN 0.819 nan 8.190 nan 0.000 0.424 97 M N 2.271 121.438 119.600 -0.721 0.000 2.251 97 M HA 0.037 4.517 4.480 0.000 0.000 0.343 97 M C 1.821 178.026 176.300 -0.157 0.000 1.245 97 M CA 0.553 55.625 55.300 -0.380 0.000 1.061 97 M CB 0.613 33.203 32.600 -0.017 0.000 1.723 97 M HN 0.911 nan 8.290 nan 0.000 0.449 98 S N 1.741 117.388 115.700 -0.089 0.000 2.390 98 S HA -0.229 4.241 4.470 0.000 0.000 0.234 98 S C 1.171 175.776 174.600 0.009 0.000 1.063 98 S CA 2.349 60.531 58.200 -0.030 0.000 1.108 98 S CB -0.188 63.038 63.200 0.044 0.000 0.975 98 S HN 0.810 nan 8.310 nan 0.000 0.442 99 D N -0.667 119.764 120.400 0.051 0.000 2.350 99 D HA 0.004 4.645 4.640 0.000 0.000 0.216 99 D C 0.556 176.704 176.300 -0.254 0.000 0.968 99 D CA 0.782 54.724 54.000 -0.097 0.000 0.894 99 D CB -0.163 40.521 40.800 -0.194 0.000 0.909 99 D HN 0.662 nan 8.370 nan 0.000 0.520 100 Y N -0.290 120.021 120.300 0.017 0.000 2.584 100 Y HA 0.278 4.828 4.550 0.000 0.000 0.254 100 Y C 0.762 176.730 175.900 0.113 0.000 1.177 100 Y CA -0.508 57.602 58.100 0.017 0.000 1.216 100 Y CB 0.421 38.798 38.460 -0.139 0.000 1.172 100 Y HN -0.325 nan 8.280 nan 0.000 0.529 101 R N -0.373 120.207 120.500 0.133 0.000 2.543 101 R HA 0.468 4.809 4.340 0.000 0.000 0.268 101 R C 1.190 177.468 176.300 -0.037 0.000 1.067 101 R CA 0.419 56.504 56.100 -0.024 0.000 1.142 101 R CB 0.478 30.681 30.300 -0.162 0.000 1.110 101 R HN 0.364 nan 8.270 nan 0.000 0.549 102 G N 0.505 109.230 108.800 -0.125 0.000 2.184 102 G HA2 -0.287 3.673 3.960 0.000 0.000 0.264 102 G HA3 -0.287 3.673 3.960 0.000 0.000 0.264 102 G C 0.319 175.043 174.900 -0.294 0.000 0.975 102 G CA 0.221 45.184 45.100 -0.229 0.000 0.642 102 G HN 0.564 nan 8.290 nan 0.000 0.536 103 F N 0.176 120.102 119.950 -0.040 0.000 2.721 103 F HA 0.443 4.970 4.527 0.000 0.000 0.301 103 F C 2.086 177.952 175.800 0.111 0.000 1.096 103 F CA 0.956 58.976 58.000 0.034 0.000 1.308 103 F CB 0.946 39.977 39.000 0.050 0.000 1.086 103 F HN 0.711 nan 8.300 nan 0.000 0.587 104 G N 0.128 109.034 108.800 0.176 0.000 2.192 104 G HA2 -0.235 3.725 3.960 0.000 0.000 0.193 104 G HA3 -0.235 3.725 3.960 0.000 0.000 0.193 104 G C 1.106 176.026 174.900 0.033 0.000 0.999 104 G CA 0.239 45.449 45.100 0.184 0.000 0.659 104 G HN 0.299 nan 8.290 nan 0.000 0.503 105 I N 1.286 121.665 120.570 -0.317 0.000 2.099 105 I HA -0.065 4.105 4.170 0.000 0.000 0.239 105 I C 3.027 179.041 176.117 -0.171 0.000 1.066 105 I CA 1.942 62.884 61.300 -0.596 0.000 1.324 105 I CB -0.595 37.037 38.000 -0.614 0.000 1.037 105 I HN 0.250 nan 8.210 nan 0.000 0.401 106 G N -0.083 108.653 108.800 -0.108 0.000 2.442 106 G HA2 -0.238 3.722 3.960 0.000 0.000 0.219 106 G HA3 -0.238 3.722 3.960 0.000 0.000 0.219 106 G C 1.765 176.850 174.900 0.309 0.000 1.141 106 G CA 1.069 46.205 45.100 0.059 0.000 0.763 106 G HN 0.361 nan 8.290 nan 0.000 0.554 107 S N 0.235 116.070 115.700 0.224 0.000 2.383 107 S HA -0.071 4.399 4.470 0.000 0.000 0.227 107 S C 2.172 176.858 174.600 0.144 0.000 1.026 107 S CA 1.494 59.803 58.200 0.183 0.000 0.981 107 S CB -0.109 63.169 63.200 0.130 0.000 0.818 107 S HN 0.542 nan 8.310 nan 0.000 0.472 108 E N 1.496 121.793 120.200 0.162 0.000 2.072 108 E HA -0.017 4.333 4.350 0.000 0.000 0.191 108 E C 1.771 178.450 176.600 0.131 0.000 0.985 108 E CA 0.978 57.483 56.400 0.176 0.000 0.801 108 E CB -0.307 29.583 29.700 0.317 0.000 0.750 108 E HN 0.515 nan 8.360 nan 0.000 0.452 109 I N -0.042 120.612 120.570 0.139 0.000 2.252 109 I HA -0.214 3.956 4.170 0.000 0.000 0.245 109 I C 2.006 178.106 176.117 -0.028 0.000 1.102 109 I CA 0.396 61.755 61.300 0.099 0.000 1.385 109 I CB -0.215 37.919 38.000 0.223 0.000 1.064 109 I HN 0.204 nan 8.210 nan 0.000 0.414 110 L N 1.117 122.339 121.223 -0.002 0.000 2.079 110 L HA -0.229 4.111 4.340 0.000 0.000 0.210 110 L C 2.477 179.292 176.870 -0.091 0.000 1.081 110 L CA 1.822 56.591 54.840 -0.118 0.000 0.752 110 L CB -0.858 41.199 42.059 -0.004 0.000 0.896 110 L HN 0.171 nan 8.230 nan 0.000 0.433 111 K N -0.739 119.649 120.400 -0.020 0.000 2.057 111 K HA -0.193 4.127 4.320 0.000 0.000 0.207 111 K C 1.843 178.425 176.600 -0.029 0.000 1.049 111 K CA 1.763 58.041 56.287 -0.015 0.000 0.931 111 K CB -0.032 32.483 32.500 0.024 0.000 0.714 111 K HN 0.315 nan 8.250 nan 0.000 0.440 112 N N 0.714 119.405 118.700 -0.015 0.000 2.166 112 N HA -0.107 4.633 4.740 0.000 0.000 0.186 112 N C 1.691 177.149 175.510 -0.086 0.000 1.019 112 N CA 0.998 54.037 53.050 -0.017 0.000 0.856 112 N CB -0.038 38.465 38.487 0.028 0.000 0.993 112 N HN 0.137 nan 8.380 nan 0.000 0.426 113 L N -0.182 120.943 121.223 -0.163 0.000 2.056 113 L HA -0.108 4.232 4.340 0.000 0.000 0.207 113 L C 2.085 178.816 176.870 -0.232 0.000 1.078 113 L CA 0.869 55.529 54.840 -0.301 0.000 0.749 113 L CB -0.330 41.489 42.059 -0.400 0.000 0.901 113 L HN 0.149 nan 8.230 nan 0.000 0.433 114 S N -0.543 115.063 115.700 -0.156 0.000 2.383 114 S HA -0.239 4.231 4.470 0.000 0.000 0.229 114 S C 1.897 176.454 174.600 -0.073 0.000 1.030 114 S CA 1.275 59.413 58.200 -0.104 0.000 1.002 114 S CB -0.240 62.917 63.200 -0.072 0.000 0.829 114 S HN 0.479 nan 8.310 nan 0.000 0.467 115 Q N 0.313 120.077 119.800 -0.060 0.000 2.119 115 Q HA -0.026 4.314 4.340 0.000 0.000 0.201 115 Q C 2.254 178.236 176.000 -0.031 0.000 0.972 115 Q CA 1.111 56.894 55.803 -0.033 0.000 0.847 115 Q CB -0.320 28.409 28.738 -0.016 0.000 0.903 115 Q HN 0.374 nan 8.270 nan 0.000 0.433 116 V N 1.083 120.963 119.914 -0.056 0.000 2.307 116 V HA -0.258 3.862 4.120 0.000 0.000 0.245 116 V C 2.304 178.400 176.094 0.003 0.000 1.045 116 V CA 1.827 64.111 62.300 -0.026 0.000 1.024 116 V CB -0.951 30.811 31.823 -0.101 0.000 0.651 116 V HN 0.390 nan 8.190 nan 0.000 0.449 117 A N 0.913 123.707 122.820 -0.044 0.000 1.902 117 A HA -0.277 4.043 4.320 0.000 0.000 0.217 117 A C 2.262 179.844 177.584 -0.003 0.000 1.181 117 A CA 2.531 54.567 52.037 -0.002 0.000 0.623 117 A CB -0.524 18.448 19.000 -0.047 0.000 0.818 117 A HN 0.702 nan 8.150 nan 0.000 0.443 118 M N -0.741 118.848 119.600 -0.018 0.000 2.200 118 M HA 0.015 4.495 4.480 0.000 0.000 0.265 118 M C 1.902 178.193 176.300 -0.015 0.000 1.066 118 M CA 2.396 57.687 55.300 -0.015 0.000 1.127 118 M CB -0.376 32.215 32.600 -0.016 0.000 1.379 118 M HN 0.246 nan 8.290 nan 0.000 0.420 119 K N 0.362 120.754 120.400 -0.014 0.000 2.057 119 K HA -0.117 4.203 4.320 0.000 0.000 0.207 119 K C 1.179 177.758 176.600 -0.035 0.000 1.049 119 K CA 1.870 58.147 56.287 -0.017 0.000 0.931 119 K CB -0.258 32.237 32.500 -0.009 0.000 0.714 119 K HN 0.564 nan 8.250 nan 0.000 0.440 120 C N 1.073 120.346 119.300 -0.045 0.000 2.626 120 C HA 0.275 4.735 4.460 0.000 0.000 0.266 120 C C 0.137 175.082 174.990 -0.075 0.000 1.317 120 C CA -0.155 58.800 59.018 -0.105 0.000 1.716 120 C CB -1.373 26.234 27.740 -0.220 0.000 1.819 120 C HN 0.604 nan 8.230 nan 0.000 0.578 121 R N -1.793 118.685 120.500 -0.036 0.000 3.531 121 R HA -0.173 4.167 4.340 0.000 0.000 0.280 121 R C -0.210 176.083 176.300 -0.010 0.000 1.130 121 R CA 0.247 56.335 56.100 -0.021 0.000 0.757 121 R CB -2.886 27.400 30.300 -0.022 0.000 1.218 121 R HN 0.499 nan 8.270 nan 0.000 0.454 122 C N 0.889 120.189 119.300 0.000 0.000 2.593 122 C HA 0.172 4.633 4.460 0.000 0.000 0.409 122 C C 2.255 177.244 174.990 -0.001 0.000 1.304 122 C CA 0.194 59.221 59.018 0.015 0.000 2.007 122 C CB 1.249 29.025 27.740 0.060 0.000 2.614 122 C HN 0.675 nan 8.230 nan 0.000 0.585 123 S N 1.130 116.822 115.700 -0.013 0.000 2.522 123 S HA 0.057 4.527 4.470 0.000 0.000 0.227 123 S C 0.528 175.126 174.600 -0.003 0.000 0.986 123 S CA 0.591 58.786 58.200 -0.008 0.000 0.929 123 S CB -0.038 63.157 63.200 -0.008 0.000 0.769 123 S HN 0.883 nan 8.310 nan 0.000 0.529 124 S N -0.514 115.169 115.700 -0.028 0.000 2.611 124 S HA 0.546 5.016 4.470 0.000 0.000 0.270 124 S C -1.784 172.783 174.600 -0.054 0.000 1.131 124 S CA -0.883 57.312 58.200 -0.008 0.000 0.826 124 S CB 1.292 64.526 63.200 0.056 0.000 1.095 124 S HN 0.431 nan 8.310 nan 0.000 0.461 125 M N 3.321 122.946 119.600 0.043 0.000 2.190 125 M HA 0.516 4.996 4.480 0.000 0.000 0.312 125 M C -1.520 174.929 176.300 0.249 0.000 0.990 125 M CA -0.290 55.035 55.300 0.043 0.000 0.927 125 M CB 1.033 33.634 32.600 0.000 0.000 1.571 125 M HN 0.867 nan 8.290 nan 0.000 0.427 126 H N 4.757 123.813 119.070 -0.022 0.000 2.529 126 H HA 0.770 5.326 4.556 0.000 0.000 0.348 126 H C -1.375 173.735 175.328 -0.363 0.000 1.152 126 H CA -0.756 55.191 56.048 -0.169 0.000 1.202 126 H CB 1.525 31.264 29.762 -0.039 0.000 1.562 126 H HN 0.661 nan 8.280 nan 0.000 0.515 127 F N -0.715 118.992 119.950 -0.406 0.000 2.741 127 F HA 0.451 4.978 4.527 0.000 0.000 0.311 127 F C -2.223 173.401 175.800 -0.294 0.000 1.149 127 F CA -1.335 56.331 58.000 -0.556 0.000 0.930 127 F CB 0.851 39.531 39.000 -0.534 0.000 1.312 127 F HN 0.213 nan 8.300 nan 0.000 0.450 128 L N 2.450 123.634 121.223 -0.065 0.000 2.309 128 L HA 0.823 5.163 4.340 0.000 0.000 0.282 128 L C -0.788 176.104 176.870 0.036 0.000 1.036 128 L CA -1.253 53.569 54.840 -0.030 0.000 0.806 128 L CB 1.784 43.890 42.059 0.079 0.000 1.220 128 L HN 0.559 nan 8.230 nan 0.000 0.429 129 V N 1.807 121.718 119.914 -0.005 0.000 2.604 129 V HA 0.480 4.600 4.120 0.000 0.000 0.305 129 V C 0.244 176.343 176.094 0.008 0.000 1.043 129 V CA -0.898 61.433 62.300 0.052 0.000 0.888 129 V CB 1.849 33.711 31.823 0.066 0.000 0.995 129 V HN 0.851 nan 8.190 nan 0.000 0.429 130 A N 2.885 125.680 122.820 -0.043 0.000 2.476 130 A HA 0.232 4.552 4.320 0.000 0.000 0.275 130 A C 1.250 178.674 177.584 -0.268 0.000 1.133 130 A CA 0.164 52.108 52.037 -0.156 0.000 0.797 130 A CB -0.254 18.522 19.000 -0.372 0.000 1.081 130 A HN 1.085 nan 8.150 nan 0.000 0.510 131 E N 3.052 123.221 120.200 -0.052 0.000 2.401 131 E HA -0.191 4.159 4.350 0.000 0.000 0.199 131 E C 1.045 177.669 176.600 0.040 0.000 1.023 131 E CA 1.291 57.691 56.400 0.001 0.000 0.859 131 E CB -0.173 29.569 29.700 0.070 0.000 0.780 131 E HN 0.970 nan 8.360 nan 0.000 0.523 132 W N 0.786 122.127 121.300 0.069 0.000 2.704 132 W HA 0.233 4.893 4.660 0.000 0.000 0.266 132 W C 0.602 177.163 176.519 0.070 0.000 1.266 132 W CA -0.534 56.846 57.345 0.060 0.000 1.377 132 W CB -0.631 28.860 29.460 0.051 0.000 1.082 132 W HN -0.132 nan 8.180 nan 0.000 0.608 133 N N 3.222 121.413 118.700 -0.849 0.000 2.549 133 N HA -0.049 4.691 4.740 0.000 0.000 0.267 133 N C 1.023 176.389 175.510 -0.240 0.000 1.182 133 N CA 0.387 52.992 53.050 -0.743 0.000 1.019 133 N CB 0.620 38.444 38.487 -1.104 0.000 1.380 133 N HN 0.066 nan 8.380 nan 0.000 0.505 134 E N 4.167 124.332 120.200 -0.059 0.000 2.097 134 E HA -0.104 4.246 4.350 0.000 0.000 0.196 134 E C -1.088 175.511 176.600 -0.002 0.000 1.000 134 E CA 1.689 58.088 56.400 -0.002 0.000 0.804 134 E CB -0.519 29.206 29.700 0.041 0.000 0.740 134 E HN 0.451 nan 8.360 nan 0.000 0.454 135 P HA -0.130 nan 4.420 nan 0.000 0.215 135 P C 1.508 178.810 177.300 0.004 0.000 1.157 135 P CA 1.884 64.984 63.100 0.000 0.000 0.863 135 P CB -0.219 31.475 31.700 -0.010 0.000 0.787 136 S N -1.105 114.569 115.700 -0.042 0.000 2.370 136 S HA -0.171 4.299 4.470 0.000 0.000 0.226 136 S C 1.867 176.553 174.600 0.143 0.000 1.033 136 S CA 1.181 59.374 58.200 -0.012 0.000 1.011 136 S CB -1.091 62.081 63.200 -0.047 0.000 0.852 136 S HN -0.069 nan 8.310 nan 0.000 0.457 137 I N 1.954 122.594 120.570 0.116 0.000 2.099 137 I HA -0.227 3.943 4.170 0.000 0.000 0.239 137 I C 2.219 178.436 176.117 0.168 0.000 1.066 137 I CA 1.389 62.794 61.300 0.175 0.000 1.324 137 I CB -0.649 37.397 38.000 0.077 0.000 1.037 137 I HN 0.323 nan 8.210 nan 0.000 0.401 138 N N 0.779 119.536 118.700 0.096 0.000 2.272 138 N HA -0.231 4.509 4.740 0.000 0.000 0.185 138 N C 1.740 177.282 175.510 0.054 0.000 1.014 138 N CA 1.326 54.415 53.050 0.067 0.000 0.870 138 N CB -0.595 37.918 38.487 0.044 0.000 0.975 138 N HN 0.318 nan 8.380 nan 0.000 0.433 139 F N 0.840 120.726 119.950 -0.106 0.000 2.134 139 F HA -0.189 4.338 4.527 0.000 0.000 0.299 139 F C 1.784 177.449 175.800 -0.225 0.000 1.097 139 F CA 1.307 59.172 58.000 -0.226 0.000 1.264 139 F CB -0.331 38.425 39.000 -0.405 0.000 1.001 139 F HN -0.062 nan 8.300 nan 0.000 0.479 140 Y N 0.507 120.859 120.300 0.087 0.000 2.337 140 Y HA -0.051 4.499 4.550 0.000 0.000 0.293 140 Y C 2.335 178.235 175.900 -0.001 0.000 1.123 140 Y CA 0.872 58.998 58.100 0.042 0.000 1.201 140 Y CB -0.659 37.982 38.460 0.300 0.000 1.011 140 Y HN -0.093 nan 8.280 nan 0.000 0.545 141 K N 0.529 121.015 120.400 0.144 0.000 2.032 141 K HA -0.161 4.159 4.320 0.000 0.000 0.209 141 K C 1.944 178.547 176.600 0.005 0.000 1.048 141 K CA 1.338 57.668 56.287 0.072 0.000 0.927 141 K CB -0.433 32.099 32.500 0.055 0.000 0.712 141 K HN 0.338 nan 8.250 nan 0.000 0.441 142 R N 0.552 121.020 120.500 -0.054 0.000 2.293 142 R HA -0.061 4.279 4.340 0.000 0.000 0.219 142 R C 1.390 177.625 176.300 -0.108 0.000 1.091 142 R CA 0.832 56.879 56.100 -0.089 0.000 1.004 142 R CB -0.057 30.163 30.300 -0.134 0.000 0.865 142 R HN 0.123 nan 8.270 nan 0.000 0.469 143 R N -0.686 119.748 120.500 -0.110 0.000 2.586 143 R HA 0.174 4.514 4.340 0.000 0.000 0.336 143 R C 0.435 176.729 176.300 -0.010 0.000 1.060 143 R CA 0.382 56.426 56.100 -0.093 0.000 1.079 143 R CB 1.288 31.483 30.300 -0.176 0.000 1.317 143 R HN 0.293 nan 8.270 nan 0.000 0.568 144 G N 0.541 109.347 108.800 0.010 0.000 2.157 144 G HA2 -0.307 3.653 3.960 0.000 0.000 0.248 144 G HA3 -0.307 3.653 3.960 0.000 0.000 0.248 144 G C 0.242 175.179 174.900 0.061 0.000 0.979 144 G CA -0.015 45.103 45.100 0.029 0.000 0.650 144 G HN 0.484 nan 8.290 nan 0.000 0.529 145 A N -0.168 122.718 122.820 0.110 0.000 2.440 145 A HA 0.775 5.095 4.320 0.000 0.000 0.251 145 A C 0.593 178.202 177.584 0.042 0.000 1.089 145 A CA 1.014 53.129 52.037 0.128 0.000 0.779 145 A CB 0.992 20.172 19.000 0.300 0.000 1.022 145 A HN 1.601 nan 8.150 nan 0.000 0.492 146 S N 1.364 117.048 115.700 -0.025 0.000 2.536 146 S HA 0.484 4.954 4.470 0.000 0.000 0.287 146 S C -0.711 173.829 174.600 -0.100 0.000 1.101 146 S CA -0.806 57.369 58.200 -0.042 0.000 0.950 146 S CB 0.770 63.953 63.200 -0.028 0.000 1.056 146 S HN 0.720 nan 8.310 nan 0.000 0.481 147 D N 1.734 122.087 120.400 -0.078 0.000 2.419 147 D HA 0.408 5.048 4.640 0.000 0.000 0.236 147 D C -0.213 176.018 176.300 -0.115 0.000 1.165 147 D CA 0.364 54.305 54.000 -0.099 0.000 0.882 147 D CB 0.336 41.104 40.800 -0.054 0.000 1.201 147 D HN 0.260 nan 8.370 nan 0.000 0.443 154 W N 0.815 122.126 121.300 0.019 0.000 2.606 154 W HA 0.731 5.391 4.660 0.000 0.000 0.332 154 W C 0.487 177.027 176.519 0.035 0.000 1.052 154 W CA -1.011 56.355 57.345 0.036 0.000 1.223 154 W CB 1.831 31.304 29.460 0.021 0.000 1.383 154 W HN 0.126 nan 8.180 nan 0.000 0.524 155 R N 2.478 123.178 120.500 0.332 0.000 2.338 155 R HA 0.441 4.781 4.340 0.000 0.000 0.317 155 R C -0.794 175.567 176.300 0.101 0.000 0.968 155 R CA -1.225 54.961 56.100 0.142 0.000 0.849 155 R CB 1.407 31.758 30.300 0.086 0.000 1.128 155 R HN 0.332 nan 8.270 nan 0.000 0.448 156 L N 3.842 125.026 121.223 -0.065 0.000 2.380 156 L HA 0.360 4.700 4.340 0.000 0.000 0.273 156 L C -1.224 175.472 176.870 -0.291 0.000 1.138 156 L CA 0.717 55.524 54.840 -0.056 0.000 0.832 156 L CB 0.157 42.193 42.059 -0.039 0.000 1.124 156 L HN 0.436 nan 8.230 nan 0.000 0.454 157 F N 3.460 123.431 119.950 0.033 0.000 2.603 157 F HA 0.671 5.198 4.527 0.000 0.000 0.317 157 F C -0.479 175.329 175.800 0.014 0.000 1.066 157 F CA -0.703 57.310 58.000 0.023 0.000 0.941 157 F CB 1.848 40.861 39.000 0.020 0.000 1.291 157 F HN 0.457 nan 8.300 nan 0.000 0.472 158 K N 0.980 121.511 120.400 0.218 0.000 2.527 158 K HA 0.768 5.088 4.320 0.000 0.000 0.260 158 K C -1.980 174.691 176.600 0.119 0.000 0.937 158 K CA -0.615 55.749 56.287 0.129 0.000 0.826 158 K CB 2.271 34.820 32.500 0.081 0.000 1.359 158 K HN 0.600 nan 8.250 nan 0.000 0.434 159 I N 2.944 123.573 120.570 0.098 0.000 2.437 159 I HA 0.200 4.370 4.170 0.000 0.000 0.279 159 I C -0.594 175.608 176.117 0.142 0.000 1.028 159 I CA -0.949 60.419 61.300 0.113 0.000 1.142 159 I CB 1.376 39.423 38.000 0.079 0.000 1.266 159 I HN 0.685 nan 8.210 nan 0.000 0.461 160 D N 4.989 125.509 120.400 0.199 0.000 2.346 160 D HA -0.049 4.591 4.640 0.000 0.000 0.236 160 D C 1.223 177.580 176.300 0.096 0.000 1.259 160 D CA 0.130 54.212 54.000 0.136 0.000 0.898 160 D CB 1.208 42.086 40.800 0.131 0.000 1.178 160 D HN 0.486 nan 8.370 nan 0.000 0.457 161 K N 0.905 121.323 120.400 0.029 0.000 2.044 161 K HA -0.257 4.063 4.320 0.000 0.000 0.210 161 K C 1.639 178.218 176.600 -0.034 0.000 1.049 161 K CA 1.686 57.972 56.287 -0.002 0.000 0.927 161 K CB -0.006 32.480 32.500 -0.023 0.000 0.713 161 K HN 0.437 nan 8.250 nan 0.000 0.443 162 E N -0.560 119.577 120.200 -0.104 0.000 2.068 162 E HA -0.262 4.088 4.350 0.000 0.000 0.207 162 E C 1.918 178.358 176.600 -0.268 0.000 1.032 162 E CA 2.124 58.375 56.400 -0.249 0.000 0.839 162 E CB -0.223 29.211 29.700 -0.444 0.000 0.758 162 E HN 0.484 nan 8.360 nan 0.000 0.457 163 Y N 0.184 120.487 120.300 0.005 0.000 2.314 163 Y HA -0.064 4.486 4.550 0.000 0.000 0.293 163 Y C 2.227 178.129 175.900 0.004 0.000 1.129 163 Y CA 0.686 58.789 58.100 0.006 0.000 1.201 163 Y CB -0.185 38.282 38.460 0.011 0.000 0.999 163 Y HN 0.075 nan 8.280 nan 0.000 0.541 164 L N -1.113 120.190 121.223 0.133 0.000 2.093 164 L HA -0.203 4.137 4.340 0.000 0.000 0.208 164 L C 2.309 179.204 176.870 0.043 0.000 1.085 164 L CA 0.744 55.630 54.840 0.077 0.000 0.755 164 L CB -0.625 41.465 42.059 0.052 0.000 0.904 164 L HN 0.236 nan 8.230 nan 0.000 0.435 165 L N 0.508 121.742 121.223 0.017 0.000 2.042 165 L HA -0.246 4.094 4.340 0.000 0.000 0.210 165 L C 2.601 179.475 176.870 0.006 0.000 1.076 165 L CA 1.845 56.683 54.840 -0.002 0.000 0.749 165 L CB -0.571 41.470 42.059 -0.030 0.000 0.893 165 L HN 0.158 nan 8.230 nan 0.000 0.432 166 K N -0.804 119.606 120.400 0.017 0.000 2.002 166 K HA -0.139 4.181 4.320 0.000 0.000 0.209 166 K C 1.147 177.770 176.600 0.038 0.000 1.048 166 K CA 1.040 57.345 56.287 0.031 0.000 0.930 166 K CB -0.129 32.410 32.500 0.067 0.000 0.714 166 K HN 0.239 nan 8.250 nan 0.000 0.438 167 M N 0.000 119.631 119.600 0.052 0.000 2.572 167 M HA 0.000 4.480 4.480 0.000 0.000 0.227 167 M CA 0.000 55.323 55.300 0.038 0.000 0.988 167 M CB 0.000 32.625 32.600 0.041 0.000 1.302 167 M HN 0.000 nan 8.290 nan 0.000 0.411