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 1qy2_1_A DATA FIRST_RESID 1 DATA SEQUENCE EEASSTGRNF NVEKINGEWH TIILASDKRE KIEDNGNFRL FLEQIHVLEK DATA SEQUENCE SLVLKFHTVR DEEcSELSMV ADKTEKAGEY SVTYDGFNTF TIPKTDYDNF DATA SEQUENCE LMAHLINEKD GETFQLMGLY GREPDLSSDI KERFAQLCEE HGILRENIID DATA SEQUENCE LSNANRc 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.645 176.600 0.075 0.000 1.382 1 E CA 0.000 56.461 56.400 0.101 0.000 0.976 1 E CB 0.000 29.775 29.700 0.125 0.000 0.812 2 E N 0.485 120.717 120.200 0.053 0.000 2.299 2 E HA 0.884 5.233 4.350 -0.001 0.000 0.265 2 E C -0.932 175.670 176.600 0.004 0.000 0.911 2 E CA -1.211 55.173 56.400 -0.026 0.000 0.789 2 E CB 2.268 32.001 29.700 0.055 0.000 1.246 2 E HN 0.716 nan 8.360 nan 0.000 0.427 3 A N 0.865 123.647 122.820 -0.063 0.000 2.602 3 A HA 0.659 4.979 4.320 -0.001 0.000 0.290 3 A C -1.290 176.316 177.584 0.036 0.000 1.114 3 A CA -0.622 51.456 52.037 0.068 0.000 0.683 3 A CB 2.015 21.170 19.000 0.258 0.000 1.281 3 A HN 0.375 nan 8.150 nan 0.000 0.416 4 S N -0.673 115.044 115.700 0.027 0.000 2.532 4 S HA 0.517 4.987 4.470 -0.001 0.000 0.301 4 S C 1.224 175.572 174.600 -0.421 0.000 1.083 4 S CA 0.317 58.443 58.200 -0.123 0.000 1.025 4 S CB 1.455 64.619 63.200 -0.059 0.000 1.056 4 S HN 1.848 nan 8.310 nan 0.000 0.494 5 S N 2.170 117.374 115.700 -0.826 0.000 2.419 5 S HA -0.121 4.348 4.470 -0.001 0.000 0.233 5 S C 1.669 175.950 174.600 -0.531 0.000 1.016 5 S CA 1.608 58.936 58.200 -1.454 0.000 0.974 5 S CB -1.235 61.418 63.200 -0.912 0.000 0.786 5 S HN 0.972 nan 8.310 nan 0.000 0.492 6 T N -1.265 113.124 114.554 -0.275 0.000 3.088 6 T HA 0.325 4.675 4.350 -0.001 0.000 0.259 6 T C 0.982 175.650 174.700 -0.052 0.000 1.122 6 T CA 0.231 62.258 62.100 -0.122 0.000 1.095 6 T CB -0.531 68.288 68.868 -0.081 0.000 0.930 6 T HN 0.462 nan 8.240 nan 0.000 0.508 7 G N 0.703 109.482 108.800 -0.034 0.000 2.507 7 G HA2 0.412 4.372 3.960 -0.001 0.000 0.271 7 G HA3 0.412 4.372 3.960 -0.001 0.000 0.271 7 G C 0.593 175.553 174.900 0.101 0.000 1.189 7 G CA -0.864 44.261 45.100 0.042 0.000 0.859 7 G HN 0.140 nan 8.290 nan 0.000 0.542 8 R N 0.242 120.793 120.500 0.085 0.000 2.148 8 R HA -0.041 4.299 4.340 -0.001 0.000 0.227 8 R C 1.599 177.973 176.300 0.123 0.000 1.103 8 R CA 1.299 57.453 56.100 0.090 0.000 0.983 8 R CB -0.300 30.036 30.300 0.060 0.000 0.874 8 R HN 0.618 nan 8.270 nan 0.000 0.451 9 N N -0.881 117.907 118.700 0.147 0.000 2.268 9 N HA 0.045 4.785 4.740 -0.001 0.000 0.204 9 N C -0.840 174.819 175.510 0.248 0.000 1.124 9 N CA -0.236 52.910 53.050 0.160 0.000 0.838 9 N CB 0.081 38.648 38.487 0.134 0.000 0.994 9 N HN 0.029 nan 8.380 nan 0.000 0.489 10 F N 1.861 121.877 119.950 0.110 0.000 2.529 10 F HA 0.077 4.604 4.527 -0.001 0.000 0.365 10 F C 0.511 176.397 175.800 0.143 0.000 1.102 10 F CA -0.511 57.589 58.000 0.167 0.000 1.271 10 F CB 0.250 39.332 39.000 0.136 0.000 1.120 10 F HN 0.019 nan 8.300 nan 0.000 0.579 11 N N 5.278 123.710 118.700 -0.448 0.000 2.696 11 N HA 0.267 5.007 4.740 -0.001 0.000 0.246 11 N C 0.482 175.497 175.510 -0.825 0.000 1.057 11 N CA -0.486 52.261 53.050 -0.506 0.000 0.867 11 N CB 0.823 39.057 38.487 -0.422 0.000 1.141 11 N HN 0.477 nan 8.380 nan 0.000 0.517 12 V N 2.486 121.922 119.914 -0.796 0.000 2.380 12 V HA -0.259 3.860 4.120 -0.001 0.000 0.251 12 V C 1.933 177.865 176.094 -0.270 0.000 1.063 12 V CA 1.702 63.678 62.300 -0.541 0.000 1.055 12 V CB -0.544 31.255 31.823 -0.039 0.000 0.657 12 V HN 0.705 nan 8.190 nan 0.000 0.455 13 E N 0.211 120.265 120.200 -0.242 0.000 2.171 13 E HA -0.250 4.099 4.350 -0.001 0.000 0.197 13 E C 2.128 178.614 176.600 -0.190 0.000 0.997 13 E CA 1.185 57.476 56.400 -0.183 0.000 0.810 13 E CB -0.228 29.369 29.700 -0.172 0.000 0.738 13 E HN 0.604 nan 8.360 nan 0.000 0.467 14 K N 0.700 120.906 120.400 -0.323 0.000 2.515 14 K HA -0.071 4.249 4.320 -0.001 0.000 0.196 14 K C 1.954 178.571 176.600 0.030 0.000 1.038 14 K CA 0.706 56.788 56.287 -0.341 0.000 0.967 14 K CB -0.114 31.784 32.500 -1.004 0.000 0.780 14 K HN 0.377 nan 8.250 nan 0.000 0.483 15 I N -2.236 118.424 120.570 0.150 0.000 3.875 15 I HA 0.086 4.256 4.170 -0.001 0.000 0.329 15 I C 0.162 176.517 176.117 0.396 0.000 1.295 15 I CA -0.609 60.945 61.300 0.425 0.000 1.129 15 I CB -0.199 38.002 38.000 0.334 0.000 1.008 15 I HN -0.141 nan 8.210 nan 0.000 0.413 16 N N 2.151 120.938 118.700 0.144 0.000 2.441 16 N HA 0.453 5.192 4.740 -0.001 0.000 0.251 16 N C 0.414 175.962 175.510 0.063 0.000 1.242 16 N CA 1.784 54.880 53.050 0.076 0.000 0.898 16 N CB 0.629 39.092 38.487 -0.040 0.000 1.100 16 N HN 0.654 nan 8.380 nan 0.000 0.443 17 G N 1.280 110.110 108.800 0.050 0.000 2.428 17 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.202 17 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.202 17 G C -1.005 173.798 174.900 -0.161 0.000 1.247 17 G CA -0.387 44.673 45.100 -0.067 0.000 1.020 17 G HN 0.826 nan 8.290 nan 0.000 0.529 18 E N -0.293 119.735 120.200 -0.287 0.000 2.376 18 E HA 0.411 4.760 4.350 -0.001 0.000 0.266 18 E C -0.782 175.463 176.600 -0.593 0.000 1.009 18 E CA -0.131 56.079 56.400 -0.316 0.000 0.902 18 E CB 0.337 29.906 29.700 -0.219 0.000 0.972 18 E HN 0.440 nan 8.360 nan 0.000 0.439 19 W N 1.967 123.145 121.300 -0.203 0.000 3.118 19 W HA 0.358 5.018 4.660 -0.000 0.000 0.328 19 W C -0.582 175.731 176.519 -0.343 0.000 1.239 19 W CA -0.729 56.533 57.345 -0.137 0.000 1.176 19 W CB 1.564 30.957 29.460 -0.112 0.000 1.433 19 W HN 0.447 nan 8.180 nan 0.000 0.562 20 H N 0.440 119.767 119.070 0.429 0.000 2.806 20 H HA 0.287 4.843 4.556 -0.001 0.000 0.367 20 H C -0.854 174.693 175.328 0.365 0.000 1.136 20 H CA -0.799 55.444 56.048 0.325 0.000 1.178 20 H CB 2.175 32.072 29.762 0.225 0.000 1.718 20 H HN 0.096 nan 8.280 nan 0.000 0.540 21 T N 4.139 118.947 114.554 0.424 0.000 2.769 21 T HA 0.062 4.412 4.350 -0.001 0.000 0.293 21 T C 1.600 176.368 174.700 0.114 0.000 0.931 21 T CA -0.206 62.022 62.100 0.214 0.000 1.139 21 T CB 0.117 69.043 68.868 0.098 0.000 0.881 21 T HN 0.353 nan 8.240 nan 0.000 0.532 22 I N 3.094 123.618 120.570 -0.075 0.000 2.947 22 I HA 0.349 4.519 4.170 -0.001 0.000 0.263 22 I C 0.830 176.865 176.117 -0.137 0.000 1.130 22 I CA 0.788 62.050 61.300 -0.062 0.000 1.448 22 I CB -0.222 37.728 38.000 -0.083 0.000 1.222 22 I HN 0.511 nan 8.210 nan 0.000 0.453 23 I N 1.092 121.471 120.570 -0.318 0.000 2.802 23 I HA 0.373 4.543 4.170 -0.001 0.000 0.298 23 I C -1.108 174.843 176.117 -0.276 0.000 1.176 23 I CA -0.476 60.682 61.300 -0.235 0.000 1.025 23 I CB 3.282 41.142 38.000 -0.233 0.000 1.243 23 I HN -0.158 nan 8.210 nan 0.000 0.424 24 L N 3.932 125.107 121.223 -0.081 0.000 2.354 24 L HA 0.941 5.280 4.340 -0.001 0.000 0.264 24 L C -0.527 176.402 176.870 0.099 0.000 1.008 24 L CA -0.605 54.222 54.840 -0.022 0.000 0.819 24 L CB 2.177 44.191 42.059 -0.075 0.000 1.339 24 L HN 0.742 nan 8.230 nan 0.000 0.420 25 A N 1.255 124.150 122.820 0.126 0.000 2.587 25 A HA 0.876 5.195 4.320 -0.001 0.000 0.293 25 A C -1.151 176.455 177.584 0.036 0.000 1.087 25 A CA -0.508 51.574 52.037 0.075 0.000 0.692 25 A CB 2.236 21.266 19.000 0.051 0.000 1.291 25 A HN 0.512 nan 8.150 nan 0.000 0.407 26 S N -0.562 115.142 115.700 0.006 0.000 2.543 26 S HA 0.450 4.920 4.470 -0.001 0.000 0.274 26 S C -0.949 173.648 174.600 -0.006 0.000 1.149 26 S CA 0.143 58.348 58.200 0.009 0.000 0.866 26 S CB 1.266 64.433 63.200 -0.054 0.000 1.111 26 S HN 0.947 nan 8.310 nan 0.000 0.457 27 D N 2.129 122.548 120.400 0.031 0.000 2.336 27 D HA 0.130 4.769 4.640 -0.001 0.000 0.229 27 D C 0.031 176.316 176.300 -0.025 0.000 1.061 27 D CA 0.344 54.354 54.000 0.016 0.000 0.875 27 D CB 0.011 40.839 40.800 0.046 0.000 0.904 27 D HN 0.332 nan 8.370 nan 0.000 0.525 28 K N 0.626 120.962 120.400 -0.107 0.000 2.687 28 K HA 0.248 4.567 4.320 -0.001 0.000 0.197 28 K C 0.521 176.969 176.600 -0.254 0.000 1.049 28 K CA -0.452 55.704 56.287 -0.218 0.000 1.030 28 K CB 1.447 33.703 32.500 -0.406 0.000 1.261 28 K HN -0.138 nan 8.250 nan 0.000 0.565 29 R N 1.914 122.328 120.500 -0.143 0.000 2.127 29 R HA -0.194 4.146 4.340 -0.001 0.000 0.238 29 R C 1.564 177.792 176.300 -0.120 0.000 1.134 29 R CA 2.197 58.230 56.100 -0.110 0.000 0.975 29 R CB 0.215 30.477 30.300 -0.062 0.000 0.865 29 R HN 0.605 nan 8.270 nan 0.000 0.447 30 E N 0.079 120.200 120.200 -0.132 0.000 2.209 30 E HA -0.224 4.126 4.350 -0.001 0.000 0.196 30 E C 1.353 177.882 176.600 -0.119 0.000 0.993 30 E CA 1.199 57.536 56.400 -0.105 0.000 0.819 30 E CB -0.061 29.582 29.700 -0.095 0.000 0.745 30 E HN 0.120 nan 8.360 nan 0.000 0.477 31 K N 0.957 121.222 120.400 -0.226 0.000 2.280 31 K HA -0.029 4.290 4.320 -0.001 0.000 0.202 31 K C 1.950 178.538 176.600 -0.020 0.000 1.047 31 K CA 1.315 57.484 56.287 -0.197 0.000 0.942 31 K CB -0.212 31.898 32.500 -0.650 0.000 0.739 31 K HN 0.599 nan 8.250 nan 0.000 0.457 32 I N -3.373 117.165 120.570 -0.053 0.000 4.154 32 I HA 0.243 4.413 4.170 -0.001 0.000 0.334 32 I C -0.083 176.024 176.117 -0.016 0.000 1.371 32 I CA -0.516 60.776 61.300 -0.013 0.000 1.110 32 I CB 0.310 38.298 38.000 -0.021 0.000 1.085 32 I HN -0.158 nan 8.210 nan 0.000 0.398 33 E N 1.911 122.101 120.200 -0.017 0.000 2.405 33 E HA 0.029 4.379 4.350 -0.001 0.000 0.253 33 E C 0.232 176.845 176.600 0.021 0.000 1.257 33 E CA -0.190 56.211 56.400 0.000 0.000 0.960 33 E CB 0.630 30.324 29.700 -0.009 0.000 1.077 33 E HN 0.118 nan 8.360 nan 0.000 0.512 34 D N 0.509 120.930 120.400 0.035 0.000 2.370 34 D HA -0.243 4.396 4.640 -0.001 0.000 0.190 34 D C 0.565 176.898 176.300 0.054 0.000 1.019 34 D CA 1.877 55.909 54.000 0.053 0.000 0.869 34 D CB -0.163 40.664 40.800 0.044 0.000 0.944 34 D HN 0.363 nan 8.370 nan 0.000 0.456 35 N N -0.460 118.261 118.700 0.035 0.000 2.273 35 N HA 0.248 4.988 4.740 -0.001 0.000 0.231 35 N C 0.215 175.742 175.510 0.027 0.000 1.134 35 N CA -0.356 52.714 53.050 0.035 0.000 0.856 35 N CB 1.062 39.564 38.487 0.025 0.000 1.068 35 N HN 0.049 nan 8.380 nan 0.000 0.510 36 G N 0.051 108.867 108.800 0.027 0.000 2.483 36 G HA2 -0.020 3.939 3.960 -0.001 0.000 0.248 36 G HA3 -0.020 3.939 3.960 -0.001 0.000 0.248 36 G C 0.459 175.387 174.900 0.048 0.000 1.248 36 G CA -0.376 44.746 45.100 0.036 0.000 0.838 36 G HN 0.293 nan 8.290 nan 0.000 0.566 37 N N 0.184 118.924 118.700 0.067 0.000 2.381 37 N HA -0.060 4.679 4.740 -0.001 0.000 0.182 37 N C 0.733 176.158 175.510 -0.142 0.000 1.025 37 N CA 0.705 53.733 53.050 -0.037 0.000 0.888 37 N CB 0.003 38.395 38.487 -0.158 0.000 0.965 37 N HN 0.472 nan 8.380 nan 0.000 0.438 38 F N 0.502 120.475 119.950 0.038 0.000 2.660 38 F HA 0.212 4.739 4.527 -0.000 0.000 0.302 38 F C 0.957 176.675 175.800 -0.137 0.000 1.103 38 F CA -0.267 57.733 58.000 -0.000 0.000 1.340 38 F CB 0.223 39.273 39.000 0.084 0.000 1.048 38 F HN -0.186 nan 8.300 nan 0.000 0.551 39 R N 2.110 122.577 120.500 -0.054 0.000 3.266 39 R HA 0.309 4.648 4.340 -0.001 0.000 0.224 39 R C -1.069 174.994 176.300 -0.394 0.000 1.525 39 R CA 0.017 55.998 56.100 -0.199 0.000 1.364 39 R CB -0.485 29.761 30.300 -0.089 0.000 1.276 39 R HN 0.249 nan 8.270 nan 0.000 0.660 40 L N 3.849 124.784 121.223 -0.480 0.000 2.317 40 L HA 0.440 4.780 4.340 -0.001 0.000 0.281 40 L C -0.635 175.933 176.870 -0.503 0.000 1.024 40 L CA -0.853 53.674 54.840 -0.521 0.000 0.810 40 L CB 1.484 43.019 42.059 -0.873 0.000 1.240 40 L HN 0.359 nan 8.230 nan 0.000 0.427 41 F N 3.552 123.448 119.950 -0.090 0.000 2.313 41 F HA 0.278 4.804 4.527 -0.000 0.000 0.369 41 F C 0.241 176.091 175.800 0.084 0.000 1.109 41 F CA -0.614 57.304 58.000 -0.138 0.000 1.132 41 F CB 1.153 39.688 39.000 -0.776 0.000 1.291 41 F HN 0.264 nan 8.300 nan 0.000 0.496 42 L N 3.588 125.005 121.223 0.322 0.000 2.461 42 L HA 0.171 4.511 4.340 -0.001 0.000 0.272 42 L C 0.666 177.531 176.870 -0.008 0.000 1.197 42 L CA 0.781 55.631 54.840 0.017 0.000 0.836 42 L CB 0.633 42.642 42.059 -0.085 0.000 1.105 42 L HN 0.689 nan 8.230 nan 0.000 0.477 43 E N 2.052 122.169 120.200 -0.139 0.000 2.406 43 E HA 0.129 4.479 4.350 -0.001 0.000 0.204 43 E C -0.693 175.826 176.600 -0.135 0.000 0.820 43 E CA 0.064 56.399 56.400 -0.109 0.000 1.136 43 E CB 0.604 30.300 29.700 -0.007 0.000 1.129 43 E HN 0.746 nan 8.360 nan 0.000 0.530 44 Q N 0.380 120.097 119.800 -0.138 0.000 2.522 44 Q HA 0.516 4.856 4.340 -0.001 0.000 0.285 44 Q C -1.392 174.568 176.000 -0.067 0.000 0.982 44 Q CA -0.625 55.145 55.803 -0.055 0.000 0.805 44 Q CB 1.584 30.294 28.738 -0.048 0.000 1.457 44 Q HN -0.035 nan 8.270 nan 0.000 0.394 45 I N 1.681 122.297 120.570 0.076 0.000 2.418 45 I HA 0.299 4.469 4.170 -0.001 0.000 0.287 45 I C -1.141 175.029 176.117 0.087 0.000 1.008 45 I CA -0.819 60.494 61.300 0.023 0.000 1.104 45 I CB 1.567 39.588 38.000 0.034 0.000 1.264 45 I HN 0.675 nan 8.210 nan 0.000 0.438 46 H N 5.976 125.020 119.070 -0.044 0.000 2.597 46 H HA 0.413 4.969 4.556 -0.001 0.000 0.303 46 H C -0.945 174.372 175.328 -0.019 0.000 1.057 46 H CA -0.310 55.722 56.048 -0.026 0.000 1.261 46 H CB 1.015 30.759 29.762 -0.030 0.000 1.397 46 H HN 0.246 nan 8.280 nan 0.000 0.461 47 V N 7.613 127.355 119.914 -0.286 0.000 2.488 47 V HA 0.167 4.287 4.120 -0.001 0.000 0.277 47 V C 0.298 176.255 176.094 -0.228 0.000 1.046 47 V CA -0.183 62.007 62.300 -0.185 0.000 0.986 47 V CB 0.419 32.165 31.823 -0.128 0.000 0.989 47 V HN 0.646 nan 8.190 nan 0.000 0.475 48 L N 3.114 124.284 121.223 -0.089 0.000 2.271 48 L HA 0.502 4.842 4.340 -0.001 0.000 0.265 48 L C 1.425 178.298 176.870 0.005 0.000 1.013 48 L CA -0.788 54.026 54.840 -0.043 0.000 0.820 48 L CB 1.502 43.574 42.059 0.021 0.000 1.352 48 L HN 0.537 nan 8.230 nan 0.000 0.443 49 E N 0.199 120.406 120.200 0.013 0.000 2.086 49 E HA -0.213 4.136 4.350 -0.001 0.000 0.200 49 E C 0.437 177.067 176.600 0.051 0.000 1.012 49 E CA 1.632 58.046 56.400 0.023 0.000 0.812 49 E CB 0.047 29.758 29.700 0.019 0.000 0.743 49 E HN 0.371 nan 8.360 nan 0.000 0.453 50 K N -0.067 120.372 120.400 0.065 0.000 2.619 50 K HA 0.160 4.480 4.320 -0.001 0.000 0.201 50 K C -0.634 176.048 176.600 0.138 0.000 1.090 50 K CA -0.059 56.278 56.287 0.084 0.000 1.063 50 K CB 1.344 33.873 32.500 0.048 0.000 0.810 50 K HN 0.047 nan 8.250 nan 0.000 0.506 51 S N -0.553 115.244 115.700 0.161 0.000 2.636 51 S HA 0.557 5.027 4.470 -0.001 0.000 0.268 51 S C -1.606 173.059 174.600 0.107 0.000 1.159 51 S CA -1.086 57.225 58.200 0.185 0.000 0.815 51 S CB 1.605 64.882 63.200 0.128 0.000 1.130 51 S HN -0.074 nan 8.310 nan 0.000 0.471 52 L N 1.719 122.972 121.223 0.051 0.000 2.381 52 L HA 0.598 4.938 4.340 -0.001 0.000 0.274 52 L C -0.858 176.027 176.870 0.024 0.000 0.988 52 L CA -0.690 54.131 54.840 -0.032 0.000 0.824 52 L CB 1.632 43.583 42.059 -0.180 0.000 1.263 52 L HN 0.729 nan 8.230 nan 0.000 0.410 53 V N 4.856 124.796 119.914 0.044 0.000 2.364 53 V HA 0.382 4.502 4.120 -0.001 0.000 0.272 53 V C 0.322 176.396 176.094 -0.034 0.000 1.036 53 V CA -0.446 61.880 62.300 0.044 0.000 0.880 53 V CB 1.562 33.438 31.823 0.088 0.000 0.991 53 V HN 0.464 nan 8.190 nan 0.000 0.460 54 L N 5.914 127.081 121.223 -0.092 0.000 2.264 54 L HA 0.543 4.882 4.340 -0.001 0.000 0.289 54 L C 0.146 176.799 176.870 -0.362 0.000 1.044 54 L CA -0.436 54.217 54.840 -0.311 0.000 0.807 54 L CB 0.944 42.799 42.059 -0.340 0.000 1.192 54 L HN 0.511 nan 8.230 nan 0.000 0.425 55 K N 4.120 124.255 120.400 -0.442 0.000 2.265 55 K HA 0.638 4.958 4.320 -0.001 0.000 0.267 55 K C -1.195 175.158 176.600 -0.412 0.000 0.994 55 K CA -0.336 55.783 56.287 -0.280 0.000 0.860 55 K CB 1.563 33.979 32.500 -0.139 0.000 1.099 55 K HN 0.232 nan 8.250 nan 0.000 0.448 56 F N 1.041 120.971 119.950 -0.034 0.000 2.654 56 F HA 0.410 4.936 4.527 -0.001 0.000 0.334 56 F C 0.538 176.389 175.800 0.086 0.000 1.078 56 F CA -0.907 57.079 58.000 -0.024 0.000 0.986 56 F CB 1.451 40.381 39.000 -0.117 0.000 1.362 56 F HN 0.489 nan 8.300 nan 0.000 0.498 57 H N -1.619 117.654 119.070 0.339 0.000 2.821 57 H HA 0.590 5.146 4.556 -0.001 0.000 0.373 57 H C -1.645 173.864 175.328 0.300 0.000 1.165 57 H CA -0.764 55.424 56.048 0.233 0.000 1.154 57 H CB 1.747 31.603 29.762 0.156 0.000 1.765 57 H HN 0.600 nan 8.280 nan 0.000 0.549 58 T N 1.000 115.761 114.554 0.345 0.000 2.940 58 T HA 0.554 4.903 4.350 -0.001 0.000 0.288 58 T C -1.085 173.815 174.700 0.334 0.000 1.045 58 T CA -0.537 61.737 62.100 0.289 0.000 1.018 58 T CB 1.342 70.290 68.868 0.134 0.000 1.151 58 T HN 0.452 nan 8.240 nan 0.000 0.529 59 V N 3.250 123.340 119.914 0.293 0.000 2.709 59 V HA 0.795 4.915 4.120 -0.001 0.000 0.308 59 V C -1.188 174.985 176.094 0.132 0.000 1.062 59 V CA -1.033 61.383 62.300 0.193 0.000 0.901 59 V CB 1.849 33.773 31.823 0.169 0.000 1.003 59 V HN 1.034 nan 8.190 nan 0.000 0.425 60 R N 1.147 121.698 120.500 0.085 0.000 2.510 60 R HA 0.671 5.010 4.340 -0.001 0.000 0.287 60 R C -0.833 175.492 176.300 0.041 0.000 1.084 60 R CA -0.784 55.353 56.100 0.062 0.000 0.934 60 R CB 0.258 30.591 30.300 0.055 0.000 1.201 60 R HN 0.560 nan 8.270 nan 0.000 0.431 61 D N 2.384 122.805 120.400 0.036 0.000 2.708 61 D HA -0.213 4.427 4.640 -0.001 0.000 0.236 61 D C -0.601 175.710 176.300 0.017 0.000 1.146 61 D CA 1.673 55.687 54.000 0.024 0.000 0.662 61 D CB -0.748 40.064 40.800 0.019 0.000 1.059 61 D HN 0.967 nan 8.370 nan 0.000 0.428 62 E N -2.191 118.020 120.200 0.018 0.000 3.496 62 E HA -0.311 4.039 4.350 -0.001 0.000 0.300 62 E C 0.198 176.794 176.600 -0.006 0.000 0.877 62 E CA 1.190 57.592 56.400 0.002 0.000 1.050 62 E CB -0.732 28.966 29.700 -0.003 0.000 1.532 62 E HN 0.700 nan 8.360 nan 0.000 0.447 63 E N 0.459 120.664 120.200 0.008 0.000 2.145 63 E HA 0.331 4.681 4.350 -0.001 0.000 0.270 63 E C -0.720 175.890 176.600 0.016 0.000 0.906 63 E CA -0.675 55.726 56.400 0.002 0.000 0.761 63 E CB 1.055 30.760 29.700 0.009 0.000 1.116 63 E HN 0.145 nan 8.360 nan 0.000 0.408 64 c N 3.028 121.620 118.600 -0.015 0.000 2.536 64 c HA 0.462 5.032 4.570 -0.001 0.000 0.396 64 c C -0.102 174.009 174.090 0.034 0.000 1.279 64 c CA -0.230 56.099 56.329 0.000 0.000 2.148 64 c CB 0.338 42.753 42.510 -0.159 0.000 2.584 64 c HN 0.609 nan 8.230 nan 0.000 0.579 65 S N 2.366 118.127 115.700 0.102 0.000 2.557 65 S HA 0.352 4.822 4.470 -0.001 0.000 0.291 65 S C -0.794 173.889 174.600 0.138 0.000 1.116 65 S CA -0.621 57.635 58.200 0.093 0.000 0.992 65 S CB 1.246 64.496 63.200 0.083 0.000 1.028 65 S HN 0.705 nan 8.310 nan 0.000 0.484 66 E N 1.709 121.972 120.200 0.106 0.000 2.373 66 E HA 0.387 4.737 4.350 -0.001 0.000 0.263 66 E C -0.634 176.035 176.600 0.115 0.000 1.073 66 E CA -0.257 56.218 56.400 0.125 0.000 0.894 66 E CB 1.215 30.963 29.700 0.079 0.000 1.008 66 E HN 0.542 nan 8.360 nan 0.000 0.420 67 L N 0.646 121.952 121.223 0.137 0.000 2.505 67 L HA 0.324 4.664 4.340 -0.001 0.000 0.266 67 L C -1.247 175.709 176.870 0.143 0.000 0.954 67 L CA -0.216 54.692 54.840 0.113 0.000 0.852 67 L CB 1.881 43.981 42.059 0.070 0.000 1.282 67 L HN 0.359 nan 8.230 nan 0.000 0.403 68 S N 5.407 121.165 115.700 0.097 0.000 2.536 68 S HA 0.799 5.268 4.470 -0.001 0.000 0.298 68 S C -0.913 173.737 174.600 0.084 0.000 1.083 68 S CA -0.598 57.648 58.200 0.078 0.000 0.995 68 S CB 2.119 65.341 63.200 0.037 0.000 1.058 68 S HN 0.703 nan 8.310 nan 0.000 0.488 69 M N 2.385 122.037 119.600 0.086 0.000 2.470 69 M HA 0.524 5.004 4.480 -0.001 0.000 0.285 69 M C -2.196 174.159 176.300 0.092 0.000 1.213 69 M CA -0.569 54.789 55.300 0.097 0.000 0.901 69 M CB 1.711 34.380 32.600 0.116 0.000 1.718 69 M HN 0.433 nan 8.290 nan 0.000 0.469 70 V N 3.079 123.056 119.914 0.105 0.000 2.384 70 V HA 0.766 4.885 4.120 -0.001 0.000 0.287 70 V C -0.223 175.958 176.094 0.144 0.000 1.020 70 V CA -0.663 61.701 62.300 0.108 0.000 0.850 70 V CB 1.385 33.266 31.823 0.096 0.000 0.987 70 V HN 0.873 nan 8.190 nan 0.000 0.436 71 A N 4.136 127.054 122.820 0.164 0.000 2.260 71 A HA 0.649 4.969 4.320 -0.001 0.000 0.314 71 A C -0.372 177.352 177.584 0.233 0.000 1.257 71 A CA -0.635 51.535 52.037 0.221 0.000 0.871 71 A CB 0.313 19.506 19.000 0.322 0.000 1.166 71 A HN 0.768 nan 8.150 nan 0.000 0.522 72 D N 2.134 122.652 120.400 0.197 0.000 2.225 72 D HA 0.228 4.868 4.640 -0.001 0.000 0.249 72 D C -0.208 176.146 176.300 0.090 0.000 1.052 72 D CA -0.135 53.962 54.000 0.162 0.000 0.909 72 D CB 1.308 42.169 40.800 0.101 0.000 1.186 72 D HN 0.458 nan 8.370 nan 0.000 0.431 73 K N 0.618 121.012 120.400 -0.010 0.000 2.382 73 K HA 0.153 4.473 4.320 -0.001 0.000 0.275 73 K C 0.845 177.319 176.600 -0.211 0.000 1.009 73 K CA -0.004 56.076 56.287 -0.345 0.000 0.970 73 K CB 0.638 32.983 32.500 -0.258 0.000 0.934 73 K HN 0.490 nan 8.250 nan 0.000 0.479 74 T N -1.605 112.789 114.554 -0.267 0.000 2.893 74 T HA 0.158 4.508 4.350 -0.001 0.000 0.281 74 T C 1.010 175.640 174.700 -0.118 0.000 1.027 74 T CA -0.735 61.287 62.100 -0.130 0.000 0.953 74 T CB 0.743 69.550 68.868 -0.101 0.000 1.434 74 T HN 0.553 nan 8.240 nan 0.000 0.597 75 E N 0.433 120.592 120.200 -0.069 0.000 2.347 75 E HA -0.008 4.342 4.350 -0.001 0.000 0.196 75 E C 0.294 176.853 176.600 -0.068 0.000 1.008 75 E CA 0.526 56.892 56.400 -0.056 0.000 0.852 75 E CB -0.009 29.672 29.700 -0.031 0.000 0.783 75 E HN 0.548 nan 8.360 nan 0.000 0.505 76 K N 0.792 121.139 120.400 -0.089 0.000 2.183 76 K HA 0.588 4.907 4.320 -0.001 0.000 0.274 76 K C -0.413 176.109 176.600 -0.130 0.000 1.009 76 K CA -0.627 55.608 56.287 -0.088 0.000 0.888 76 K CB 1.767 34.224 32.500 -0.071 0.000 1.078 76 K HN -0.199 nan 8.250 nan 0.000 0.459 77 A N 2.120 124.882 122.820 -0.096 0.000 2.531 77 A HA 0.381 4.700 4.320 -0.001 0.000 0.236 77 A C 1.404 178.910 177.584 -0.129 0.000 1.062 77 A CA 0.688 52.667 52.037 -0.098 0.000 0.760 77 A CB -0.809 18.170 19.000 -0.035 0.000 0.995 77 A HN 1.221 nan 8.150 nan 0.000 0.501 78 G N 0.630 109.338 108.800 -0.154 0.000 2.212 78 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.266 78 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.266 78 G C 0.191 174.960 174.900 -0.218 0.000 0.978 78 G CA 0.769 45.771 45.100 -0.162 0.000 0.632 78 G HN 1.109 nan 8.290 nan 0.000 0.537 79 E N -0.281 119.709 120.200 -0.350 0.000 2.179 79 E HA 0.670 5.020 4.350 -0.001 0.000 0.275 79 E C -0.897 175.293 176.600 -0.684 0.000 0.945 79 E CA -0.960 55.224 56.400 -0.360 0.000 0.792 79 E CB 0.822 30.391 29.700 -0.218 0.000 1.125 79 E HN 0.245 nan 8.360 nan 0.000 0.397 80 Y N 0.766 120.721 120.300 -0.574 0.000 2.524 80 Y HA 0.364 4.914 4.550 -0.001 0.000 0.344 80 Y C 0.085 175.670 175.900 -0.525 0.000 1.012 80 Y CA -0.681 57.048 58.100 -0.618 0.000 1.068 80 Y CB 2.258 40.124 38.460 -0.989 0.000 1.249 80 Y HN 0.500 nan 8.280 nan 0.000 0.468 81 S N 0.875 116.508 115.700 -0.112 0.000 2.568 81 S HA 0.893 5.363 4.470 -0.001 0.000 0.293 81 S C -1.424 173.214 174.600 0.062 0.000 1.089 81 S CA -0.790 57.360 58.200 -0.084 0.000 0.945 81 S CB 1.967 65.169 63.200 0.003 0.000 1.077 81 S HN 0.733 nan 8.310 nan 0.000 0.485 82 V N 1.048 120.987 119.914 0.040 0.000 2.924 82 V HA 0.533 4.653 4.120 -0.001 0.000 0.300 82 V C -1.012 175.172 176.094 0.150 0.000 1.227 82 V CA -0.289 62.102 62.300 0.152 0.000 0.954 82 V CB 2.234 34.196 31.823 0.231 0.000 1.055 82 V HN 1.119 nan 8.190 nan 0.000 0.429 83 T N 6.736 121.415 114.554 0.208 0.000 2.749 83 T HA 0.572 4.921 4.350 -0.001 0.000 0.295 83 T C -1.326 173.523 174.700 0.247 0.000 0.936 83 T CA 0.332 62.568 62.100 0.226 0.000 1.060 83 T CB 0.083 69.076 68.868 0.208 0.000 0.904 83 T HN 0.784 nan 8.240 nan 0.000 0.500 84 Y N 3.250 123.595 120.300 0.075 0.000 2.262 84 Y HA 0.270 4.820 4.550 -0.001 0.000 0.317 84 Y C -0.360 175.559 175.900 0.032 0.000 1.230 84 Y CA -1.284 56.816 58.100 0.001 0.000 1.166 84 Y CB 0.800 39.212 38.460 -0.080 0.000 1.254 84 Y HN 0.680 nan 8.280 nan 0.000 0.405 85 D N 3.882 123.940 120.400 -0.571 0.000 2.692 85 D HA 0.065 4.704 4.640 -0.001 0.000 0.233 85 D C 0.310 176.626 176.300 0.026 0.000 1.172 85 D CA 2.955 56.750 54.000 -0.342 0.000 0.636 85 D CB -0.933 39.534 40.800 -0.555 0.000 1.028 85 D HN 1.633 nan 8.370 nan 0.000 0.419 86 G N -0.746 108.090 108.800 0.059 0.000 2.362 86 G HA2 0.117 4.077 3.960 -0.001 0.000 0.517 86 G HA3 0.117 4.077 3.960 -0.001 0.000 0.517 86 G C -1.004 174.023 174.900 0.211 0.000 1.256 86 G CA -0.473 44.713 45.100 0.143 0.000 1.027 86 G HN 0.665 nan 8.290 nan 0.000 0.491 87 F N 2.586 122.572 119.950 0.059 0.000 2.415 87 F HA 0.701 5.228 4.527 -0.001 0.000 0.348 87 F C -0.081 175.753 175.800 0.057 0.000 1.119 87 F CA -1.255 56.782 58.000 0.061 0.000 1.069 87 F CB 1.003 40.023 39.000 0.034 0.000 1.124 87 F HN 0.497 nan 8.300 nan 0.000 0.472 88 N N 3.289 121.644 118.700 -0.574 0.000 2.319 88 N HA 0.462 5.201 4.740 -0.001 0.000 0.305 88 N C -1.167 173.981 175.510 -0.603 0.000 1.103 88 N CA -0.481 52.301 53.050 -0.446 0.000 0.815 88 N CB 2.208 40.674 38.487 -0.036 0.000 1.288 88 N HN 0.643 nan 8.380 nan 0.000 0.493 89 T N -1.501 112.841 114.554 -0.354 0.000 2.893 89 T HA 0.783 5.132 4.350 -0.001 0.000 0.293 89 T C -0.665 174.047 174.700 0.021 0.000 1.027 89 T CA -0.767 61.203 62.100 -0.218 0.000 0.988 89 T CB 0.974 69.724 68.868 -0.196 0.000 1.043 89 T HN 0.445 nan 8.240 nan 0.000 0.461 90 F N -0.769 119.155 119.950 -0.044 0.000 2.662 90 F HA 0.886 5.413 4.527 -0.001 0.000 0.312 90 F C -0.615 175.228 175.800 0.072 0.000 1.113 90 F CA -0.955 57.043 58.000 -0.005 0.000 0.951 90 F CB 1.449 40.437 39.000 -0.020 0.000 1.344 90 F HN 0.908 nan 8.300 nan 0.000 0.462 91 T N -1.028 113.701 114.554 0.291 0.000 2.865 91 T HA 0.734 5.083 4.350 -0.001 0.000 0.294 91 T C -1.108 173.729 174.700 0.229 0.000 1.119 91 T CA -0.803 61.393 62.100 0.161 0.000 1.007 91 T CB 1.955 70.860 68.868 0.063 0.000 1.225 91 T HN 0.760 nan 8.240 nan 0.000 0.515 92 I N 2.383 122.995 120.570 0.071 0.000 2.460 92 I HA 0.301 4.471 4.170 -0.001 0.000 0.277 92 I C -1.898 174.204 176.117 -0.026 0.000 1.057 92 I CA -2.618 58.703 61.300 0.035 0.000 1.179 92 I CB 1.999 39.984 38.000 -0.025 0.000 1.329 92 I HN 0.473 nan 8.210 nan 0.000 0.478 93 P HA -0.093 nan 4.420 nan 0.000 0.222 93 P C 0.116 177.454 177.300 0.063 0.000 1.147 93 P CA 1.132 64.259 63.100 0.045 0.000 0.790 93 P CB 0.205 31.957 31.700 0.085 0.000 0.780 94 K N -1.680 118.789 120.400 0.115 0.000 2.561 94 K HA 0.575 4.894 4.320 -0.001 0.000 0.254 94 K C -1.533 175.176 176.600 0.182 0.000 0.942 94 K CA -0.443 55.949 56.287 0.174 0.000 0.818 94 K CB 1.374 34.050 32.500 0.294 0.000 1.306 94 K HN -0.236 nan 8.250 nan 0.000 0.435 95 T N 1.141 115.650 114.554 -0.074 0.000 2.889 95 T HA 0.357 4.706 4.350 -0.001 0.000 0.315 95 T C -1.129 173.096 174.700 -0.793 0.000 1.291 95 T CA -0.463 61.344 62.100 -0.487 0.000 1.028 95 T CB 0.862 69.533 68.868 -0.329 0.000 1.235 95 T HN 0.650 nan 8.240 nan 0.000 0.491 96 D N 1.764 121.488 120.400 -1.128 0.000 2.440 96 D HA 0.109 4.748 4.640 -0.001 0.000 0.216 96 D C 0.664 176.796 176.300 -0.281 0.000 1.150 96 D CA -0.127 53.500 54.000 -0.622 0.000 0.832 96 D CB -0.302 40.239 40.800 -0.431 0.000 0.992 96 D HN 0.657 nan 8.370 nan 0.000 0.502 97 Y N 0.357 120.610 120.300 -0.078 0.000 2.818 97 Y HA -0.344 4.206 4.550 -0.001 0.000 0.487 97 Y C 1.332 177.272 175.900 0.066 0.000 1.146 97 Y CA 1.610 59.763 58.100 0.090 0.000 2.839 97 Y CB -1.673 36.803 38.460 0.028 0.000 0.893 97 Y HN 0.178 nan 8.280 nan 0.000 0.545 98 D N -0.461 120.025 120.400 0.144 0.000 2.333 98 D HA 0.051 4.691 4.640 -0.001 0.000 0.208 98 D C 1.445 177.759 176.300 0.024 0.000 0.984 98 D CA 0.992 55.019 54.000 0.045 0.000 0.873 98 D CB -0.021 40.809 40.800 0.050 0.000 0.935 98 D HN 0.589 nan 8.370 nan 0.000 0.521 99 N N -0.582 118.167 118.700 0.081 0.000 2.782 99 N HA 0.069 4.809 4.740 -0.001 0.000 0.244 99 N C 0.204 175.943 175.510 0.381 0.000 1.029 99 N CA 0.161 53.322 53.050 0.185 0.000 0.999 99 N CB 1.219 39.864 38.487 0.264 0.000 1.634 99 N HN 0.130 nan 8.380 nan 0.000 0.478 100 F N 0.237 120.395 119.950 0.346 0.000 2.620 100 F HA 0.768 5.295 4.527 -0.001 0.000 0.320 100 F C -1.151 174.804 175.800 0.259 0.000 1.069 100 F CA -1.174 57.044 58.000 0.362 0.000 0.953 100 F CB 1.405 40.498 39.000 0.155 0.000 1.322 100 F HN -0.213 nan 8.300 nan 0.000 0.479 101 L N 3.137 124.498 121.223 0.229 0.000 2.438 101 L HA 0.605 4.944 4.340 -0.001 0.000 0.270 101 L C -1.639 175.355 176.870 0.207 0.000 0.972 101 L CA -0.700 54.093 54.840 -0.080 0.000 0.831 101 L CB 1.939 43.486 42.059 -0.853 0.000 1.273 101 L HN 0.819 nan 8.230 nan 0.000 0.405 102 M N 4.922 124.680 119.600 0.263 0.000 2.167 102 M HA 0.630 5.109 4.480 -0.001 0.000 0.333 102 M C -0.426 176.013 176.300 0.232 0.000 1.030 102 M CA -0.415 55.051 55.300 0.276 0.000 0.963 102 M CB 1.849 34.662 32.600 0.356 0.000 1.589 102 M HN 0.659 nan 8.290 nan 0.000 0.431 103 A N 2.346 125.327 122.820 0.269 0.000 2.340 103 A HA 0.665 4.985 4.320 -0.001 0.000 0.331 103 A C -1.377 176.330 177.584 0.205 0.000 1.140 103 A CA -0.546 51.618 52.037 0.210 0.000 0.801 103 A CB 0.990 20.066 19.000 0.127 0.000 1.234 103 A HN 0.895 nan 8.150 nan 0.000 0.469 104 H N 2.443 121.557 119.070 0.073 0.000 2.658 104 H HA 0.614 5.170 4.556 -0.000 0.000 0.337 104 H C -2.091 173.259 175.328 0.037 0.000 1.009 104 H CA -0.362 55.666 56.048 -0.033 0.000 1.231 104 H CB 1.281 30.932 29.762 -0.185 0.000 1.508 104 H HN 0.672 nan 8.280 nan 0.000 0.517 105 L N 6.254 127.191 121.223 -0.476 0.000 2.362 105 L HA 0.482 4.822 4.340 -0.001 0.000 0.271 105 L C -1.502 175.061 176.870 -0.511 0.000 1.002 105 L CA -0.827 53.832 54.840 -0.302 0.000 0.818 105 L CB 1.520 43.486 42.059 -0.155 0.000 1.298 105 L HN 0.518 nan 8.230 nan 0.000 0.420 106 I N 4.389 124.749 120.570 -0.350 0.000 2.389 106 I HA 0.361 4.531 4.170 -0.001 0.000 0.288 106 I C -0.522 175.343 176.117 -0.421 0.000 0.999 106 I CA -0.370 60.707 61.300 -0.372 0.000 1.129 106 I CB 1.456 39.349 38.000 -0.177 0.000 1.288 106 I HN 0.679 nan 8.210 nan 0.000 0.444 107 N N 5.813 124.099 118.700 -0.689 0.000 2.417 107 N HA 0.386 5.126 4.740 -0.001 0.000 0.300 107 N C -1.052 174.244 175.510 -0.356 0.000 1.102 107 N CA -0.221 52.462 53.050 -0.612 0.000 0.886 107 N CB 2.069 39.858 38.487 -1.163 0.000 1.203 107 N HN 0.551 nan 8.380 nan 0.000 0.496 108 E N 1.817 121.960 120.200 -0.094 0.000 2.260 108 E HA 0.283 4.633 4.350 -0.001 0.000 0.266 108 E C -1.259 175.398 176.600 0.095 0.000 0.887 108 E CA -0.641 55.777 56.400 0.031 0.000 0.777 108 E CB 2.443 32.219 29.700 0.127 0.000 1.205 108 E HN 0.427 nan 8.360 nan 0.000 0.414 109 K N 2.655 123.108 120.400 0.089 0.000 2.525 109 K HA 0.168 4.488 4.320 -0.001 0.000 0.254 109 K C -1.155 175.491 176.600 0.076 0.000 0.934 109 K CA -0.500 55.846 56.287 0.098 0.000 0.802 109 K CB 1.133 33.709 32.500 0.126 0.000 1.295 109 K HN 0.399 nan 8.250 nan 0.000 0.433 110 D N 2.834 123.269 120.400 0.059 0.000 2.751 110 D HA -0.201 4.439 4.640 -0.001 0.000 0.233 110 D C 0.649 176.972 176.300 0.039 0.000 1.149 110 D CA 1.979 56.004 54.000 0.043 0.000 0.682 110 D CB -1.179 39.645 40.800 0.041 0.000 1.068 110 D HN 1.087 nan 8.370 nan 0.000 0.429 111 G N -0.807 108.016 108.800 0.040 0.000 2.184 111 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.264 111 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.264 111 G C 0.283 175.205 174.900 0.038 0.000 0.975 111 G CA 0.867 45.987 45.100 0.033 0.000 0.642 111 G HN 0.530 nan 8.290 nan 0.000 0.536 112 E N -0.864 119.366 120.200 0.050 0.000 2.405 112 E HA 0.740 5.089 4.350 -0.001 0.000 0.249 112 E C -0.216 176.418 176.600 0.057 0.000 1.028 112 E CA -0.178 56.257 56.400 0.057 0.000 0.897 112 E CB 1.746 31.489 29.700 0.073 0.000 1.262 112 E HN 0.131 nan 8.360 nan 0.000 0.442 113 T N -0.168 114.426 114.554 0.067 0.000 2.802 113 T HA 0.571 4.921 4.350 -0.001 0.000 0.311 113 T C -2.041 172.718 174.700 0.098 0.000 1.405 113 T CA -0.705 61.404 62.100 0.015 0.000 1.016 113 T CB 0.782 69.642 68.868 -0.012 0.000 1.352 113 T HN 0.466 nan 8.240 nan 0.000 0.498 114 F N 0.078 119.972 119.950 -0.095 0.000 2.713 114 F HA 0.720 5.247 4.527 -0.001 0.000 0.311 114 F C -1.500 174.205 175.800 -0.160 0.000 1.141 114 F CA -1.133 56.794 58.000 -0.120 0.000 0.939 114 F CB 1.240 40.147 39.000 -0.155 0.000 1.325 114 F HN 0.505 nan 8.300 nan 0.000 0.453 115 Q N 2.363 122.192 119.800 0.048 0.000 2.256 115 Q HA 0.685 5.025 4.340 -0.001 0.000 0.257 115 Q C -1.496 174.505 176.000 0.001 0.000 0.936 115 Q CA -1.013 54.719 55.803 -0.117 0.000 0.903 115 Q CB 2.929 31.662 28.738 -0.007 0.000 1.263 115 Q HN 0.800 nan 8.270 nan 0.000 0.440 116 L N 2.492 123.605 121.223 -0.185 0.000 2.365 116 L HA 0.624 4.963 4.340 -0.001 0.000 0.273 116 L C -1.428 175.384 176.870 -0.097 0.000 1.000 116 L CA -0.478 54.333 54.840 -0.048 0.000 0.819 116 L CB 1.551 43.605 42.059 -0.007 0.000 1.284 116 L HN 0.633 nan 8.230 nan 0.000 0.418 117 M N 3.794 123.410 119.600 0.028 0.000 2.395 117 M HA 0.592 5.072 4.480 -0.001 0.000 0.307 117 M C -0.308 176.155 176.300 0.271 0.000 1.091 117 M CA -0.599 54.781 55.300 0.132 0.000 0.919 117 M CB 2.019 34.659 32.600 0.066 0.000 1.662 117 M HN 0.721 nan 8.290 nan 0.000 0.440 118 G N 2.052 110.986 108.800 0.223 0.000 2.571 118 G HA2 0.725 4.684 3.960 -0.001 0.000 0.304 118 G HA3 0.725 4.684 3.960 -0.001 0.000 0.304 118 G C -2.286 172.199 174.900 -0.691 0.000 1.314 118 G CA -0.500 44.460 45.100 -0.233 0.000 0.975 118 G HN 0.575 nan 8.290 nan 0.000 0.485 119 L N 1.513 121.940 121.223 -1.328 0.000 2.349 119 L HA 0.753 5.093 4.340 -0.001 0.000 0.278 119 L C -1.609 174.701 176.870 -0.934 0.000 0.996 119 L CA -1.114 53.024 54.840 -1.169 0.000 0.825 119 L CB 0.820 41.930 42.059 -1.582 0.000 1.243 119 L HN 0.509 nan 8.230 nan 0.000 0.412 120 Y N 3.013 123.237 120.300 -0.128 0.000 2.468 120 Y HA 0.841 5.390 4.550 -0.001 0.000 0.342 120 Y C 0.704 176.799 175.900 0.326 0.000 1.021 120 Y CA -0.648 57.486 58.100 0.056 0.000 1.079 120 Y CB 2.295 40.708 38.460 -0.079 0.000 1.226 120 Y HN 0.698 nan 8.280 nan 0.000 0.460 121 G N 1.124 110.286 108.800 0.603 0.000 2.498 121 G HA2 0.402 4.361 3.960 -0.001 0.000 0.312 121 G HA3 0.402 4.361 3.960 -0.001 0.000 0.312 121 G C 0.072 175.273 174.900 0.501 0.000 1.230 121 G CA -0.809 44.627 45.100 0.561 0.000 0.968 121 G HN 0.477 nan 8.290 nan 0.000 0.481 122 R N -0.070 120.522 120.500 0.154 0.000 2.092 122 R HA 0.047 4.387 4.340 -0.001 0.000 0.231 122 R C 0.863 177.219 176.300 0.094 0.000 1.119 122 R CA 0.887 56.888 56.100 -0.164 0.000 0.970 122 R CB -0.120 30.017 30.300 -0.273 0.000 0.864 122 R HN 0.694 nan 8.270 nan 0.000 0.440 123 E N -0.440 119.817 120.200 0.095 0.000 2.254 123 E HA 0.175 4.525 4.350 -0.001 0.000 0.258 123 E C -1.976 174.532 176.600 -0.155 0.000 1.033 123 E CA -2.017 54.371 56.400 -0.021 0.000 0.893 123 E CB 0.699 30.379 29.700 -0.032 0.000 1.204 123 E HN -0.162 nan 8.360 nan 0.000 0.425 124 P HA -0.023 nan 4.420 nan 0.000 0.239 124 P C -0.658 176.594 177.300 -0.081 0.000 1.184 124 P CA 1.134 63.999 63.100 -0.392 0.000 0.760 124 P CB 0.281 31.761 31.700 -0.367 0.000 0.884 125 D N -2.090 118.292 120.400 -0.030 0.000 2.643 125 D HA 0.481 5.121 4.640 -0.001 0.000 0.283 125 D C -1.249 175.076 176.300 0.041 0.000 1.242 125 D CA -0.524 53.484 54.000 0.013 0.000 0.863 125 D CB 1.087 41.887 40.800 0.000 0.000 1.382 125 D HN -0.248 nan 8.370 nan 0.000 0.444 126 L N 0.242 121.489 121.223 0.040 0.000 2.303 126 L HA 0.509 4.849 4.340 -0.001 0.000 0.256 126 L C 0.275 177.165 176.870 0.034 0.000 1.034 126 L CA -0.987 53.887 54.840 0.055 0.000 0.832 126 L CB 1.967 44.064 42.059 0.062 0.000 1.403 126 L HN 0.509 nan 8.230 nan 0.000 0.419 127 S N -0.911 114.812 115.700 0.039 0.000 2.584 127 S HA 0.036 4.505 4.470 -0.001 0.000 0.270 127 S C 1.123 175.730 174.600 0.012 0.000 1.346 127 S CA -0.031 58.185 58.200 0.026 0.000 1.018 127 S CB 1.246 64.466 63.200 0.033 0.000 0.899 127 S HN 0.747 nan 8.310 nan 0.000 0.542 128 S N 0.614 116.321 115.700 0.011 0.000 2.399 128 S HA -0.153 4.316 4.470 -0.001 0.000 0.231 128 S C 1.085 175.685 174.600 0.001 0.000 1.022 128 S CA 1.108 59.312 58.200 0.007 0.000 0.983 128 S CB -0.711 62.495 63.200 0.009 0.000 0.803 128 S HN 0.769 nan 8.310 nan 0.000 0.480 129 D N 1.756 122.156 120.400 -0.000 0.000 2.117 129 D HA -0.008 4.632 4.640 -0.001 0.000 0.197 129 D C 1.958 178.234 176.300 -0.040 0.000 0.987 129 D CA 0.870 54.864 54.000 -0.010 0.000 0.829 129 D CB -0.215 40.585 40.800 0.000 0.000 0.961 129 D HN 0.343 nan 8.370 nan 0.000 0.460 130 I N 1.271 121.808 120.570 -0.056 0.000 2.315 130 I HA -0.177 3.993 4.170 -0.001 0.000 0.248 130 I C 2.148 178.199 176.117 -0.110 0.000 1.117 130 I CA 0.964 62.170 61.300 -0.157 0.000 1.404 130 I CB -0.676 37.231 38.000 -0.155 0.000 1.071 130 I HN 0.003 nan 8.210 nan 0.000 0.419 131 K N 0.437 120.814 120.400 -0.039 0.000 2.097 131 K HA -0.239 4.081 4.320 -0.001 0.000 0.206 131 K C 1.990 178.628 176.600 0.063 0.000 1.049 131 K CA 1.456 57.755 56.287 0.020 0.000 0.933 131 K CB -0.063 32.449 32.500 0.019 0.000 0.717 131 K HN 0.171 nan 8.250 nan 0.000 0.442 132 E N 1.374 121.584 120.200 0.016 0.000 2.107 132 E HA -0.116 4.234 4.350 -0.001 0.000 0.191 132 E C 1.763 178.361 176.600 -0.003 0.000 0.982 132 E CA 1.219 57.624 56.400 0.009 0.000 0.809 132 E CB 0.094 29.792 29.700 -0.003 0.000 0.756 132 E HN 0.140 nan 8.360 nan 0.000 0.459 133 R N -0.799 119.683 120.500 -0.030 0.000 2.096 133 R HA -0.106 4.234 4.340 -0.001 0.000 0.235 133 R C 2.202 178.500 176.300 -0.004 0.000 1.127 133 R CA 1.347 57.415 56.100 -0.054 0.000 0.968 133 R CB -0.510 29.702 30.300 -0.147 0.000 0.861 133 R HN 0.244 nan 8.270 nan 0.000 0.440 134 F N 1.474 121.336 119.950 -0.146 0.000 2.113 134 F HA -0.107 4.420 4.527 -0.000 0.000 0.297 134 F C 2.277 178.045 175.800 -0.054 0.000 1.103 134 F CA 1.184 59.121 58.000 -0.104 0.000 1.248 134 F CB -0.517 38.415 39.000 -0.112 0.000 0.999 134 F HN -0.029 nan 8.300 nan 0.000 0.475 135 A N 0.156 122.944 122.820 -0.052 0.000 1.908 135 A HA -0.231 4.089 4.320 -0.001 0.000 0.218 135 A C 2.156 179.647 177.584 -0.155 0.000 1.181 135 A CA 1.758 53.708 52.037 -0.146 0.000 0.627 135 A CB -0.783 18.195 19.000 -0.037 0.000 0.818 135 A HN 0.504 nan 8.150 nan 0.000 0.445 136 Q N -0.945 118.798 119.800 -0.095 0.000 2.084 136 Q HA -0.169 4.170 4.340 -0.001 0.000 0.202 136 Q C 2.124 178.069 176.000 -0.090 0.000 0.978 136 Q CA 1.518 57.275 55.803 -0.077 0.000 0.844 136 Q CB -0.709 28.001 28.738 -0.048 0.000 0.898 136 Q HN 0.611 nan 8.270 nan 0.000 0.426 137 L N 0.280 121.440 121.223 -0.105 0.000 2.083 137 L HA -0.134 4.206 4.340 -0.001 0.000 0.209 137 L C 2.260 179.097 176.870 -0.054 0.000 1.083 137 L CA 1.535 56.344 54.840 -0.053 0.000 0.752 137 L CB -0.599 41.447 42.059 -0.021 0.000 0.899 137 L HN 0.170 nan 8.230 nan 0.000 0.433 138 C N -0.374 118.758 119.300 -0.279 0.000 2.425 138 C HA -0.156 4.303 4.460 -0.001 0.000 0.277 138 C C 2.696 177.639 174.990 -0.077 0.000 1.280 138 C CA 1.039 59.915 59.018 -0.237 0.000 1.744 138 C CB -0.926 26.564 27.740 -0.416 0.000 1.989 138 C HN 0.682 nan 8.230 nan 0.000 0.491 139 E N 1.058 121.201 120.200 -0.095 0.000 2.153 139 E HA -0.214 4.135 4.350 -0.001 0.000 0.194 139 E C 1.797 178.357 176.600 -0.067 0.000 0.988 139 E CA 1.111 57.472 56.400 -0.066 0.000 0.811 139 E CB -0.150 29.510 29.700 -0.066 0.000 0.746 139 E HN 0.651 nan 8.360 nan 0.000 0.466 140 E N -0.674 119.474 120.200 -0.087 0.000 2.409 140 E HA -0.120 4.229 4.350 -0.001 0.000 0.198 140 E C 1.038 177.435 176.600 -0.339 0.000 1.024 140 E CA 0.474 56.760 56.400 -0.191 0.000 0.861 140 E CB 0.075 29.642 29.700 -0.220 0.000 0.788 140 E HN 0.445 nan 8.360 nan 0.000 0.521 141 H N -0.933 118.088 119.070 -0.082 0.000 2.542 141 H HA 0.179 4.734 4.556 -0.000 0.000 0.283 141 H C 0.904 176.216 175.328 -0.028 0.000 1.059 141 H CA 0.538 56.551 56.048 -0.058 0.000 1.162 141 H CB 1.170 30.910 29.762 -0.037 0.000 1.539 141 H HN 0.243 nan 8.280 nan 0.000 0.543 142 G N 1.859 110.673 108.800 0.024 0.000 2.198 142 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.257 142 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.257 142 G C 0.020 174.931 174.900 0.019 0.000 1.042 142 G CA 0.047 45.154 45.100 0.012 0.000 0.791 142 G HN 0.357 nan 8.290 nan 0.000 0.502 143 I N 0.712 121.289 120.570 0.011 0.000 2.355 143 I HA 0.371 4.540 4.170 -0.001 0.000 0.288 143 I C 0.956 177.052 176.117 -0.034 0.000 0.999 143 I CA -0.973 60.322 61.300 -0.008 0.000 1.163 143 I CB 1.231 39.220 38.000 -0.018 0.000 1.316 143 I HN -0.023 nan 8.210 nan 0.000 0.454 144 L N 6.160 127.367 121.223 -0.026 0.000 2.467 144 L HA 0.210 4.550 4.340 -0.001 0.000 0.270 144 L C 1.662 178.513 176.870 -0.032 0.000 1.205 144 L CA -0.054 54.769 54.840 -0.028 0.000 0.828 144 L CB 0.350 42.398 42.059 -0.019 0.000 1.101 144 L HN 0.623 nan 8.230 nan 0.000 0.479 145 R N 0.972 121.453 120.500 -0.030 0.000 2.120 145 R HA -0.177 4.163 4.340 -0.001 0.000 0.234 145 R C 1.798 178.092 176.300 -0.010 0.000 1.123 145 R CA 1.580 57.666 56.100 -0.023 0.000 0.975 145 R CB -0.166 30.124 30.300 -0.017 0.000 0.866 145 R HN 0.734 nan 8.270 nan 0.000 0.446 146 E N 0.317 120.511 120.200 -0.010 0.000 2.472 146 E HA -0.162 4.187 4.350 -0.001 0.000 0.200 146 E C 0.507 177.103 176.600 -0.007 0.000 1.046 146 E CA 1.030 57.426 56.400 -0.006 0.000 0.871 146 E CB -0.167 29.529 29.700 -0.008 0.000 0.806 146 E HN 0.453 nan 8.360 nan 0.000 0.533 147 N N 0.343 119.037 118.700 -0.011 0.000 2.214 147 N HA 0.244 4.984 4.740 -0.001 0.000 0.214 147 N C -0.612 174.897 175.510 -0.002 0.000 1.132 147 N CA -0.262 52.780 53.050 -0.013 0.000 0.856 147 N CB 0.630 39.105 38.487 -0.019 0.000 1.020 147 N HN 0.114 nan 8.380 nan 0.000 0.509 148 I N 1.808 122.384 120.570 0.010 0.000 2.378 148 I HA 0.367 4.537 4.170 -0.001 0.000 0.291 148 I C -0.584 175.564 176.117 0.051 0.000 0.992 148 I CA -0.572 60.757 61.300 0.047 0.000 1.154 148 I CB 1.767 39.796 38.000 0.048 0.000 1.315 148 I HN -0.153 nan 8.210 nan 0.000 0.448 149 I N 5.123 125.727 120.570 0.056 0.000 2.411 149 I HA 0.207 4.377 4.170 -0.001 0.000 0.284 149 I C -0.372 175.767 176.117 0.036 0.000 1.012 149 I CA -0.584 60.738 61.300 0.037 0.000 1.119 149 I CB 1.572 39.584 38.000 0.021 0.000 1.261 149 I HN 0.505 nan 8.210 nan 0.000 0.448 150 D N 7.249 127.672 120.400 0.039 0.000 2.343 150 D HA 0.187 4.827 4.640 -0.001 0.000 0.255 150 D C 0.205 176.535 176.300 0.049 0.000 1.187 150 D CA 0.140 54.158 54.000 0.031 0.000 0.875 150 D CB 1.388 42.207 40.800 0.032 0.000 1.136 150 D HN 0.489 nan 8.370 nan 0.000 0.469 151 L N 3.136 124.396 121.223 0.061 0.000 2.910 151 L HA 0.021 4.361 4.340 -0.001 0.000 0.252 151 L C 2.123 179.094 176.870 0.168 0.000 1.195 151 L CA -0.140 54.789 54.840 0.149 0.000 1.003 151 L CB 0.182 42.366 42.059 0.209 0.000 1.328 151 L HN 0.344 nan 8.230 nan 0.000 0.540 152 S N -1.293 114.463 115.700 0.094 0.000 2.447 152 S HA -0.133 4.336 4.470 -0.001 0.000 0.233 152 S C 1.581 176.219 174.600 0.064 0.000 1.006 152 S CA 0.808 59.055 58.200 0.078 0.000 0.957 152 S CB -0.239 62.985 63.200 0.041 0.000 0.773 152 S HN 0.472 nan 8.310 nan 0.000 0.507 153 N N 1.417 120.153 118.700 0.060 0.000 2.370 153 N HA 0.257 4.996 4.740 -0.001 0.000 0.198 153 N C 0.289 175.823 175.510 0.040 0.000 1.156 153 N CA 0.680 53.754 53.050 0.040 0.000 0.839 153 N CB 0.416 38.923 38.487 0.033 0.000 0.989 153 N HN 0.591 nan 8.380 nan 0.000 0.468 154 A N 0.344 123.203 122.820 0.065 0.000 2.602 154 A HA 0.117 4.436 4.320 -0.001 0.000 0.238 154 A C 0.471 178.000 177.584 -0.092 0.000 0.863 154 A CA -0.624 51.424 52.037 0.018 0.000 1.148 154 A CB -0.886 18.154 19.000 0.066 0.000 1.227 154 A HN 0.472 nan 8.150 nan 0.000 0.460 155 N N -0.573 118.123 118.700 -0.006 0.000 2.230 155 N HA 0.124 4.864 4.740 -0.001 0.000 0.202 155 N C 0.161 175.674 175.510 0.005 0.000 1.119 155 N CA -0.457 52.574 53.050 -0.032 0.000 0.851 155 N CB 0.409 39.119 38.487 0.372 0.000 0.990 155 N HN 0.323 nan 8.380 nan 0.000 0.497 156 R N 0.325 120.796 120.500 -0.048 0.000 2.589 156 R HA 0.445 4.784 4.340 -0.001 0.000 0.293 156 R C -0.503 175.714 176.300 -0.138 0.000 0.963 156 R CA -0.743 55.337 56.100 -0.032 0.000 0.905 156 R CB 1.761 32.050 30.300 -0.017 0.000 1.144 156 R HN 0.083 nan 8.270 nan 0.000 0.459 157 c N 0.000 118.473 118.600 -0.212 0.000 2.653 157 c HA 0.000 4.570 4.570 -0.001 0.000 0.325 157 c CA 0.000 56.183 56.329 -0.243 0.000 1.963 157 c CB 0.000 42.301 42.510 -0.348 0.000 2.134 157 c HN 0.000 nan 8.230 nan 0.000 0.568