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 2fom_1_B DATA FIRST_RESID 18 DATA SEQUENCE LEDGAYRIKQ KGILGYSQIG AGVYKEGTFH TMWHVTRGAV LMHKGKRIEP DATA SEQUENCE SWADVKKDLI SYGGGWKLEG EWKEGEEVQV LALEPGKNPR AVQTKPGLFK DATA SEQUENCE TNTGTIGAVS LDFSPGTSGS PIVDKKGKVV GLYGNGVVTR SGAYVSAIAN 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 18 L HA 0.000 nan 4.340 nan 0.000 0.249 18 L C 0.000 176.716 176.870 -0.257 0.000 1.165 18 L CA 0.000 54.611 54.840 -0.382 0.000 0.813 18 L CB 0.000 41.600 42.059 -0.765 0.000 0.961 19 E N 1.015 121.111 120.200 -0.173 0.000 2.369 19 E HA 0.493 4.962 4.350 0.198 0.000 0.270 19 E C -1.489 175.130 176.600 0.033 0.000 0.909 19 E CA -1.009 55.350 56.400 -0.069 0.000 0.775 19 E CB 1.968 31.664 29.700 -0.006 0.000 1.270 19 E HN 0.586 nan 8.360 nan 0.000 0.445 20 D N 0.379 120.806 120.400 0.045 0.000 2.506 20 D HA 0.416 5.175 4.640 0.198 0.000 0.234 20 D C 0.226 176.636 176.300 0.184 0.000 1.143 20 D CA 1.722 55.803 54.000 0.136 0.000 0.871 20 D CB 1.086 41.930 40.800 0.072 0.000 1.190 20 D HN 0.785 nan 8.370 nan 0.000 0.459 21 G N -0.567 108.404 108.800 0.285 0.000 2.341 21 G HA2 0.510 4.589 3.960 0.198 0.000 0.293 21 G HA3 0.510 4.589 3.960 0.198 0.000 0.293 21 G C -1.714 173.357 174.900 0.285 0.000 1.298 21 G CA -0.257 44.952 45.100 0.182 0.000 0.868 21 G HN 0.560 nan 8.290 nan 0.000 0.540 22 A N -0.521 122.359 122.820 0.100 0.000 2.290 22 A HA 0.842 5.281 4.320 0.198 0.000 0.310 22 A C -1.267 176.348 177.584 0.051 0.000 1.202 22 A CA -0.335 51.790 52.037 0.146 0.000 0.837 22 A CB 0.571 19.591 19.000 0.034 0.000 1.139 22 A HN 0.912 nan 8.150 nan 0.000 0.509 23 Y N 0.675 121.058 120.300 0.138 0.000 2.485 23 Y HA 0.536 5.206 4.550 0.200 0.000 0.345 23 Y C 0.690 176.654 175.900 0.106 0.000 0.998 23 Y CA -0.626 57.550 58.100 0.128 0.000 1.059 23 Y CB 1.787 40.359 38.460 0.186 0.000 1.234 23 Y HN 0.704 nan 8.280 nan 0.000 0.461 24 R N 2.219 122.825 120.500 0.177 0.000 2.500 24 R HA 0.608 5.066 4.340 0.198 0.000 0.275 24 R C -1.119 175.256 176.300 0.124 0.000 1.051 24 R CA -0.595 55.578 56.100 0.120 0.000 1.088 24 R CB 0.911 31.239 30.300 0.047 0.000 1.063 24 R HN 0.560 nan 8.270 nan 0.000 0.511 25 I N 2.257 122.885 120.570 0.096 0.000 2.355 25 I HA 0.292 4.581 4.170 0.198 0.000 0.288 25 I C -0.217 175.925 176.117 0.042 0.000 0.999 25 I CA -0.454 60.875 61.300 0.048 0.000 1.163 25 I CB 1.359 39.393 38.000 0.056 0.000 1.316 25 I HN 0.317 nan 8.210 nan 0.000 0.454 26 K N 5.701 126.119 120.400 0.030 0.000 2.324 26 K HA 0.436 4.875 4.320 0.198 0.000 0.253 26 K C -0.902 175.822 176.600 0.208 0.000 0.932 26 K CA -0.760 55.586 56.287 0.098 0.000 0.799 26 K CB 2.594 35.092 32.500 -0.003 0.000 1.154 26 K HN 0.485 nan 8.250 nan 0.000 0.425 27 Q N 2.936 122.866 119.800 0.218 0.000 2.290 27 Q HA 0.178 4.637 4.340 0.198 0.000 0.259 27 Q C -1.091 174.969 176.000 0.099 0.000 0.941 27 Q CA -0.647 55.248 55.803 0.153 0.000 0.912 27 Q CB 1.288 30.063 28.738 0.062 0.000 1.244 27 Q HN 0.348 nan 8.270 nan 0.000 0.441 28 K N 2.167 122.538 120.400 -0.048 0.000 2.298 28 K HA 0.544 4.983 4.320 0.198 0.000 0.280 28 K C -0.512 175.944 176.600 -0.239 0.000 1.032 28 K CA 0.037 56.055 56.287 -0.449 0.000 0.958 28 K CB 0.761 32.952 32.500 -0.515 0.000 0.978 28 K HN 0.754 nan 8.250 nan 0.000 0.472 29 G N 2.124 110.772 108.800 -0.254 0.000 2.921 29 G HA2 0.250 4.328 3.960 0.198 0.000 0.291 29 G HA3 0.250 4.328 3.960 0.198 0.000 0.291 29 G C 0.562 175.375 174.900 -0.145 0.000 1.370 29 G CA -0.712 44.300 45.100 -0.146 0.000 0.847 29 G HN 0.712 nan 8.290 nan 0.000 0.532 30 I N -1.694 118.821 120.570 -0.092 0.000 2.614 30 I HA 0.128 4.416 4.170 0.198 0.000 0.258 30 I C 1.408 177.483 176.117 -0.070 0.000 1.189 30 I CA 1.022 62.276 61.300 -0.077 0.000 1.462 30 I CB -0.166 37.803 38.000 -0.051 0.000 1.092 30 I HN 0.184 nan 8.210 nan 0.000 0.442 31 L N 1.497 122.681 121.223 -0.066 0.000 2.591 31 L HA 0.451 4.909 4.340 0.198 0.000 0.228 31 L C 1.112 177.951 176.870 -0.051 0.000 1.133 31 L CA 0.369 55.182 54.840 -0.045 0.000 0.880 31 L CB -0.752 41.290 42.059 -0.028 0.000 1.033 31 L HN 0.647 nan 8.230 nan 0.000 0.450 32 G N -1.206 107.530 108.800 -0.106 0.000 2.396 32 G HA2 -0.189 3.890 3.960 0.198 0.000 0.254 32 G HA3 -0.189 3.890 3.960 0.198 0.000 0.254 32 G C -1.134 173.651 174.900 -0.192 0.000 1.248 32 G CA -0.895 44.127 45.100 -0.129 0.000 1.033 32 G HN -0.115 nan 8.290 nan 0.000 0.502 33 Y N 0.708 121.008 120.300 0.001 0.000 2.309 33 Y HA 0.590 5.258 4.550 0.197 0.000 0.327 33 Y C 1.115 177.018 175.900 0.005 0.000 1.172 33 Y CA 0.411 58.512 58.100 0.002 0.000 1.280 33 Y CB 1.807 40.269 38.460 0.003 0.000 1.234 33 Y HN 0.490 nan 8.280 nan 0.000 0.512 34 S N 2.242 118.037 115.700 0.158 0.000 2.473 34 S HA 0.212 4.801 4.470 0.198 0.000 0.307 34 S C -0.790 173.877 174.600 0.111 0.000 1.094 34 S CA -0.982 57.280 58.200 0.104 0.000 1.070 34 S CB 1.212 64.447 63.200 0.059 0.000 1.019 34 S HN 0.603 nan 8.310 nan 0.000 0.480 35 Q N 3.181 123.033 119.800 0.086 0.000 2.307 35 Q HA 0.246 4.705 4.340 0.198 0.000 0.261 35 Q C 0.685 176.726 176.000 0.067 0.000 1.051 35 Q CA -0.168 55.678 55.803 0.072 0.000 0.911 35 Q CB 0.147 28.920 28.738 0.059 0.000 1.227 35 Q HN 0.871 nan 8.270 nan 0.000 0.418 36 I N 0.790 121.397 120.570 0.062 0.000 3.645 36 I HA 0.479 4.768 4.170 0.198 0.000 0.300 36 I C 0.721 176.871 176.117 0.054 0.000 1.260 36 I CA 0.221 61.553 61.300 0.053 0.000 1.365 36 I CB 0.547 38.567 38.000 0.033 0.000 1.077 36 I HN 0.596 nan 8.210 nan 0.000 0.439 37 G N 0.796 109.632 108.800 0.060 0.000 2.393 37 G HA2 0.697 4.775 3.960 0.198 0.000 0.264 37 G HA3 0.697 4.775 3.960 0.198 0.000 0.264 37 G C -1.956 172.997 174.900 0.089 0.000 1.221 37 G CA -0.113 45.028 45.100 0.068 0.000 0.912 37 G HN 0.506 nan 8.290 nan 0.000 0.483 38 A N -2.166 120.716 122.820 0.104 0.000 2.581 38 A HA 1.092 5.530 4.320 0.198 0.000 0.290 38 A C -0.082 177.587 177.584 0.142 0.000 1.119 38 A CA 0.438 52.561 52.037 0.145 0.000 0.670 38 A CB 1.362 20.419 19.000 0.096 0.000 1.280 38 A HN 2.538 nan 8.150 nan 0.000 0.425 39 G N -1.708 107.195 108.800 0.171 0.000 2.548 39 G HA2 0.617 4.696 3.960 0.198 0.000 0.301 39 G HA3 0.617 4.696 3.960 0.198 0.000 0.301 39 G C -2.024 172.796 174.900 -0.134 0.000 1.349 39 G CA -0.037 44.937 45.100 -0.211 0.000 0.792 39 G HN 1.391 nan 8.290 nan 0.000 0.481 40 V N 0.346 119.987 119.914 -0.455 0.000 2.531 40 V HA 0.486 4.725 4.120 0.198 0.000 0.301 40 V C -1.380 174.676 176.094 -0.064 0.000 1.034 40 V CA -0.752 61.478 62.300 -0.118 0.000 0.865 40 V CB 1.523 33.236 31.823 -0.184 0.000 0.995 40 V HN 0.629 nan 8.190 nan 0.000 0.424 41 Y N 4.179 124.591 120.300 0.186 0.000 2.326 41 Y HA 0.637 5.308 4.550 0.200 0.000 0.337 41 Y C 0.202 176.167 175.900 0.109 0.000 1.023 41 Y CA -0.457 57.748 58.100 0.176 0.000 1.143 41 Y CB 1.421 39.940 38.460 0.098 0.000 1.183 41 Y HN 0.593 nan 8.280 nan 0.000 0.485 42 K N 3.215 123.818 120.400 0.338 0.000 2.550 42 K HA 0.257 4.696 4.320 0.198 0.000 0.252 42 K C -0.779 175.928 176.600 0.178 0.000 0.943 42 K CA -0.447 55.944 56.287 0.173 0.000 0.806 42 K CB 1.029 33.531 32.500 0.002 0.000 1.289 42 K HN 0.740 nan 8.250 nan 0.000 0.435 43 E N 2.229 122.495 120.200 0.110 0.000 2.360 43 E HA -0.280 4.188 4.350 0.198 0.000 0.238 43 E C 0.450 177.112 176.600 0.103 0.000 1.186 43 E CA 0.947 57.394 56.400 0.079 0.000 0.719 43 E CB -1.414 28.316 29.700 0.050 0.000 1.236 43 E HN 1.123 nan 8.360 nan 0.000 0.386 44 G N -1.077 107.810 108.800 0.146 0.000 2.176 44 G HA2 -0.316 3.763 3.960 0.198 0.000 0.253 44 G HA3 -0.316 3.763 3.960 0.198 0.000 0.253 44 G C 0.281 175.348 174.900 0.278 0.000 0.979 44 G CA 0.488 45.687 45.100 0.166 0.000 0.641 44 G HN 0.323 nan 8.290 nan 0.000 0.530 45 T N 0.457 115.155 114.554 0.240 0.000 2.841 45 T HA 0.575 5.044 4.350 0.198 0.000 0.283 45 T C -1.073 173.474 174.700 -0.254 0.000 1.000 45 T CA -0.433 61.655 62.100 -0.021 0.000 0.977 45 T CB 2.059 70.799 68.868 -0.212 0.000 0.979 45 T HN 0.450 nan 8.240 nan 0.000 0.446 46 F N 3.279 122.803 119.950 -0.711 0.000 2.420 46 F HA 0.536 5.182 4.527 0.198 0.000 0.342 46 F C -0.364 175.122 175.800 -0.524 0.000 1.113 46 F CA -0.752 56.715 58.000 -0.888 0.000 1.059 46 F CB 0.711 38.996 39.000 -1.193 0.000 1.128 46 F HN 0.601 nan 8.300 nan 0.000 0.475 47 H N 2.908 121.341 119.070 -1.061 0.000 2.529 47 H HA 0.598 5.271 4.556 0.195 0.000 0.348 47 H C -0.014 174.909 175.328 -0.675 0.000 1.079 47 H CA -0.534 55.106 56.048 -0.680 0.000 1.198 47 H CB 1.959 31.201 29.762 -0.866 0.000 1.521 47 H HN 0.697 nan 8.280 nan 0.000 0.514 48 T N 1.298 115.821 114.554 -0.051 0.000 2.626 48 T HA 0.413 4.882 4.350 0.198 0.000 0.299 48 T C -1.169 173.653 174.700 0.203 0.000 1.181 48 T CA -0.890 61.211 62.100 0.002 0.000 1.053 48 T CB 0.733 69.574 68.868 -0.045 0.000 1.566 48 T HN 0.347 nan 8.240 nan 0.000 0.486 49 M N 2.086 121.744 119.600 0.096 0.000 2.318 49 M HA 0.249 4.848 4.480 0.198 0.000 0.347 49 M C 1.111 177.456 176.300 0.075 0.000 1.175 49 M CA -0.957 54.395 55.300 0.086 0.000 1.075 49 M CB 0.520 33.059 32.600 -0.101 0.000 1.614 49 M HN 0.858 nan 8.290 nan 0.000 0.456 50 W N 4.991 126.301 121.300 0.018 0.000 2.321 50 W HA -0.252 4.541 4.660 0.221 0.000 0.306 50 W C 1.969 178.495 176.519 0.011 0.000 1.217 50 W CA 2.680 60.033 57.345 0.013 0.000 1.257 50 W CB -0.373 29.079 29.460 -0.014 0.000 1.145 50 W HN 0.911 nan 8.180 nan 0.000 0.509 51 H N -0.276 118.776 119.070 -0.030 0.000 2.491 51 H HA -0.107 4.567 4.556 0.196 0.000 0.290 51 H C 2.044 177.277 175.328 -0.158 0.000 1.050 51 H CA 1.586 57.556 56.048 -0.129 0.000 1.309 51 H CB -0.888 28.890 29.762 0.025 0.000 1.392 51 H HN 0.087 nan 8.280 nan 0.000 0.554 52 V N 1.653 121.212 119.914 -0.591 0.000 2.323 52 V HA -0.189 4.050 4.120 0.198 0.000 0.244 52 V C 2.828 178.793 176.094 -0.215 0.000 1.041 52 V CA 2.480 64.566 62.300 -0.357 0.000 1.025 52 V CB -0.437 31.211 31.823 -0.293 0.000 0.656 52 V HN 0.757 nan 8.190 nan 0.000 0.451 53 T N -4.010 110.402 114.554 -0.235 0.000 2.990 53 T HA 0.120 4.589 4.350 0.198 0.000 0.249 53 T C 1.105 175.606 174.700 -0.331 0.000 1.039 53 T CA -0.013 61.986 62.100 -0.167 0.000 1.036 53 T CB -0.052 68.826 68.868 0.018 0.000 0.994 53 T HN 0.322 nan 8.240 nan 0.000 0.489 54 R N 0.963 121.014 120.500 -0.748 0.000 3.610 54 R HA -0.196 4.263 4.340 0.198 0.000 0.274 54 R C 1.215 176.988 176.300 -0.878 0.000 1.123 54 R CA 0.518 55.818 56.100 -1.333 0.000 0.747 54 R CB -2.000 27.857 30.300 -0.739 0.000 1.149 54 R HN 0.954 nan 8.270 nan 0.000 0.471 55 G N -2.188 106.334 108.800 -0.463 0.000 2.175 55 G HA2 -0.298 3.781 3.960 0.198 0.000 0.244 55 G HA3 -0.298 3.781 3.960 0.198 0.000 0.244 55 G C 0.286 175.223 174.900 0.062 0.000 0.982 55 G CA 0.223 45.306 45.100 -0.028 0.000 0.641 55 G HN 0.851 nan 8.290 nan 0.000 0.527 56 A N 0.157 123.003 122.820 0.043 0.000 2.531 56 A HA 0.573 5.012 4.320 0.198 0.000 0.236 56 A C 1.062 178.767 177.584 0.202 0.000 1.062 56 A CA 0.567 52.651 52.037 0.078 0.000 0.760 56 A CB 0.525 19.535 19.000 0.016 0.000 0.995 56 A HN 1.277 nan 8.150 nan 0.000 0.501 57 V N 3.033 123.037 119.914 0.151 0.000 2.763 57 V HA 0.093 4.332 4.120 0.198 0.000 0.306 57 V C 0.514 176.644 176.094 0.059 0.000 1.059 57 V CA 0.567 62.967 62.300 0.166 0.000 1.138 57 V CB 0.214 32.097 31.823 0.099 0.000 0.940 57 V HN 0.642 nan 8.190 nan 0.000 0.489 58 L N 5.220 126.431 121.223 -0.021 0.000 2.330 58 L HA 0.650 5.109 4.340 0.198 0.000 0.271 58 L C -0.239 176.566 176.870 -0.108 0.000 1.013 58 L CA -0.606 54.128 54.840 -0.176 0.000 0.816 58 L CB 1.802 43.568 42.059 -0.487 0.000 1.287 58 L HN 0.429 nan 8.230 nan 0.000 0.435 59 M N 2.019 121.562 119.600 -0.094 0.000 2.465 59 M HA 0.369 4.967 4.480 0.198 0.000 0.316 59 M C -0.925 175.365 176.300 -0.016 0.000 1.121 59 M CA -0.376 54.900 55.300 -0.040 0.000 0.934 59 M CB 1.667 34.258 32.600 -0.015 0.000 1.692 59 M HN 0.549 nan 8.290 nan 0.000 0.444 60 H N 3.723 122.735 119.070 -0.097 0.000 3.013 60 H HA 0.254 4.929 4.556 0.198 0.000 0.326 60 H C -0.579 174.722 175.328 -0.046 0.000 0.973 60 H CA -0.044 55.954 56.048 -0.082 0.000 1.369 60 H CB 0.935 30.640 29.762 -0.096 0.000 1.598 60 H HN 0.738 nan 8.280 nan 0.000 0.518 61 K N 3.566 123.713 120.400 -0.423 0.000 3.077 61 K HA -0.230 4.209 4.320 0.198 0.000 0.264 61 K C 0.838 177.342 176.600 -0.162 0.000 1.008 61 K CA 0.873 56.953 56.287 -0.344 0.000 0.740 61 K CB -1.521 30.685 32.500 -0.490 0.000 1.273 61 K HN 1.106 nan 8.250 nan 0.000 0.477 62 G N 0.207 108.949 108.800 -0.097 0.000 2.179 62 G HA2 -0.368 3.711 3.960 0.198 0.000 0.260 62 G HA3 -0.368 3.711 3.960 0.198 0.000 0.260 62 G C -0.043 174.843 174.900 -0.024 0.000 0.977 62 G CA 0.723 45.795 45.100 -0.047 0.000 0.641 62 G HN 0.395 nan 8.290 nan 0.000 0.533 63 K N 0.823 121.212 120.400 -0.018 0.000 2.213 63 K HA 0.482 4.920 4.320 0.198 0.000 0.270 63 K C 0.450 177.064 176.600 0.024 0.000 1.002 63 K CA -0.920 55.375 56.287 0.013 0.000 0.868 63 K CB 0.599 33.118 32.500 0.032 0.000 1.093 63 K HN 0.166 nan 8.250 nan 0.000 0.454 64 R N 5.626 126.142 120.500 0.027 0.000 2.490 64 R HA 0.250 4.709 4.340 0.198 0.000 0.280 64 R C -0.298 176.035 176.300 0.056 0.000 1.077 64 R CA -0.204 55.916 56.100 0.034 0.000 1.065 64 R CB 0.293 30.616 30.300 0.037 0.000 1.003 64 R HN 0.783 nan 8.270 nan 0.000 0.470 65 I N 0.098 120.703 120.570 0.059 0.000 2.545 65 I HA 0.494 4.783 4.170 0.198 0.000 0.292 65 I C -0.749 175.527 176.117 0.265 0.000 1.040 65 I CA -0.862 60.515 61.300 0.128 0.000 1.068 65 I CB 2.441 40.502 38.000 0.102 0.000 1.251 65 I HN 0.471 nan 8.210 nan 0.000 0.424 66 E N 6.023 126.385 120.200 0.270 0.000 2.202 66 E HA 0.451 4.920 4.350 0.198 0.000 0.272 66 E C -2.564 174.083 176.600 0.078 0.000 0.951 66 E CA -2.027 54.506 56.400 0.221 0.000 0.813 66 E CB 2.002 31.763 29.700 0.102 0.000 1.151 66 E HN 0.471 nan 8.360 nan 0.000 0.398 67 P HA 0.015 nan 4.420 nan 0.000 0.268 67 P C -0.242 176.936 177.300 -0.204 0.000 1.204 67 P CA 0.302 63.020 63.100 -0.637 0.000 0.768 67 P CB 1.079 32.486 31.700 -0.489 0.000 0.842 68 S N 0.961 116.588 115.700 -0.122 0.000 2.613 68 S HA 0.180 4.769 4.470 0.198 0.000 0.235 68 S C -0.270 174.428 174.600 0.165 0.000 1.073 68 S CA 0.032 58.257 58.200 0.042 0.000 0.899 68 S CB 0.105 63.353 63.200 0.080 0.000 0.818 68 S HN 0.685 nan 8.310 nan 0.000 0.484 69 W N 0.470 121.739 121.300 -0.051 0.000 3.372 69 W HA 0.650 5.286 4.660 -0.039 0.000 0.315 69 W C -1.902 174.614 176.519 -0.005 0.000 1.223 69 W CA -0.619 56.718 57.345 -0.013 0.000 1.202 69 W CB 0.814 30.297 29.460 0.040 0.000 1.367 69 W HN 0.001 nan 8.180 nan 0.000 0.531 70 A N 3.584 125.796 122.820 -1.013 0.000 2.539 70 A HA 0.574 5.013 4.320 0.198 0.000 0.296 70 A C -2.030 174.578 177.584 -1.628 0.000 1.073 70 A CA -0.508 50.849 52.037 -1.133 0.000 0.700 70 A CB 2.067 20.744 19.000 -0.538 0.000 1.296 70 A HN 0.494 nan 8.150 nan 0.000 0.405 71 D N 2.071 121.718 120.400 -1.256 0.000 2.389 71 D HA 0.352 5.111 4.640 0.198 0.000 0.256 71 D C 0.710 176.695 176.300 -0.526 0.000 1.239 71 D CA -0.260 53.266 54.000 -0.790 0.000 0.925 71 D CB 1.559 42.047 40.800 -0.519 0.000 1.145 71 D HN 0.087 nan 8.370 nan 0.000 0.542 72 V N 3.834 123.385 119.914 -0.605 0.000 2.407 72 V HA -0.227 4.012 4.120 0.198 0.000 0.248 72 V C 2.882 178.809 176.094 -0.279 0.000 1.055 72 V CA 2.638 64.577 62.300 -0.601 0.000 1.049 72 V CB -0.722 30.637 31.823 -0.773 0.000 0.662 72 V HN 0.668 nan 8.190 nan 0.000 0.455 73 K N 0.327 120.588 120.400 -0.231 0.000 2.152 73 K HA -0.196 4.243 4.320 0.198 0.000 0.206 73 K C 1.964 178.513 176.600 -0.085 0.000 1.048 73 K CA 1.839 58.049 56.287 -0.129 0.000 0.933 73 K CB -0.583 31.849 32.500 -0.112 0.000 0.721 73 K HN 0.612 nan 8.250 nan 0.000 0.447 74 K N -0.516 119.823 120.400 -0.103 0.000 2.404 74 K HA 0.046 4.485 4.320 0.198 0.000 0.194 74 K C -0.128 176.464 176.600 -0.014 0.000 1.023 74 K CA 0.358 56.610 56.287 -0.059 0.000 1.094 74 K CB 0.412 32.866 32.500 -0.077 0.000 0.841 74 K HN 0.433 nan 8.250 nan 0.000 0.523 75 D N 0.998 121.401 120.400 0.006 0.000 2.746 75 D HA -0.159 4.600 4.640 0.198 0.000 0.236 75 D C -1.244 175.158 176.300 0.170 0.000 1.129 75 D CA 0.684 54.774 54.000 0.150 0.000 0.691 75 D CB -1.101 39.822 40.800 0.206 0.000 1.077 75 D HN 0.150 nan 8.370 nan 0.000 0.432 76 L N 0.319 121.581 121.223 0.066 0.000 2.354 76 L HA 0.754 5.213 4.340 0.198 0.000 0.269 76 L C 0.145 177.117 176.870 0.169 0.000 1.005 76 L CA -1.087 53.821 54.840 0.113 0.000 0.819 76 L CB 2.230 44.194 42.059 -0.157 0.000 1.311 76 L HN 0.136 nan 8.230 nan 0.000 0.423 77 I N 1.475 122.307 120.570 0.437 0.000 2.752 77 I HA 0.471 4.759 4.170 0.198 0.000 0.295 77 I C -0.831 175.649 176.117 0.604 0.000 1.219 77 I CA 0.013 61.567 61.300 0.424 0.000 1.030 77 I CB 2.319 40.547 38.000 0.379 0.000 1.259 77 I HN 0.740 nan 8.210 nan 0.000 0.423 78 S N 5.022 121.042 115.700 0.533 0.000 2.566 78 S HA 0.682 5.271 4.470 0.198 0.000 0.298 78 S C -1.460 173.200 174.600 0.099 0.000 1.083 78 S CA -0.576 57.806 58.200 0.303 0.000 0.978 78 S CB 1.617 64.965 63.200 0.246 0.000 1.073 78 S HN 0.476 nan 8.310 nan 0.000 0.491 79 Y N 0.370 120.664 120.300 -0.010 0.000 2.350 79 Y HA 0.637 5.313 4.550 0.210 0.000 0.338 79 Y C 1.203 177.093 175.900 -0.017 0.000 0.961 79 Y CA 0.086 58.199 58.100 0.022 0.000 1.100 79 Y CB 1.858 40.340 38.460 0.038 0.000 1.179 79 Y HN 1.226 nan 8.280 nan 0.000 0.454 80 G N 1.302 110.184 108.800 0.137 0.000 2.176 80 G HA2 0.110 4.188 3.960 0.198 0.000 0.253 80 G HA3 0.110 4.188 3.960 0.198 0.000 0.253 80 G C 0.207 175.149 174.900 0.070 0.000 0.979 80 G CA 0.000 45.166 45.100 0.111 0.000 0.641 80 G HN 1.549 nan 8.290 nan 0.000 0.530 81 G N -1.815 107.013 108.800 0.047 0.000 2.316 81 G HA2 0.671 4.750 3.960 0.198 0.000 0.296 81 G HA3 0.671 4.750 3.960 0.198 0.000 0.296 81 G C 0.180 175.093 174.900 0.021 0.000 1.399 81 G CA 0.626 45.743 45.100 0.028 0.000 0.833 81 G HN 1.571 nan 8.290 nan 0.000 0.565 82 G N -1.251 107.550 108.800 0.001 0.000 2.616 82 G HA2 0.438 4.517 3.960 0.198 0.000 0.268 82 G HA3 0.438 4.517 3.960 0.198 0.000 0.268 82 G C 0.070 174.955 174.900 -0.025 0.000 1.213 82 G CA -0.579 44.492 45.100 -0.048 0.000 0.926 82 G HN 0.648 nan 8.290 nan 0.000 0.523 83 W N 0.675 121.769 121.300 -0.343 0.000 2.347 83 W HA 0.107 4.889 4.660 0.203 0.000 0.333 83 W C 0.284 176.811 176.519 0.013 0.000 1.383 83 W CA -0.161 57.095 57.345 -0.149 0.000 1.283 83 W CB 0.687 29.913 29.460 -0.390 0.000 1.253 83 W HN 0.379 nan 8.180 nan 0.000 0.563 84 K N 5.118 125.501 120.400 -0.028 0.000 2.360 84 K HA 0.170 4.609 4.320 0.198 0.000 0.196 84 K C 0.571 177.015 176.600 -0.259 0.000 1.049 84 K CA 0.118 56.355 56.287 -0.083 0.000 1.049 84 K CB 0.256 32.765 32.500 0.015 0.000 0.881 84 K HN 0.408 nan 8.250 nan 0.000 0.542 85 L N 2.786 123.657 121.223 -0.586 0.000 2.455 85 L HA 0.040 4.498 4.340 0.198 0.000 0.272 85 L C 1.373 178.219 176.870 -0.040 0.000 1.174 85 L CA 0.324 54.940 54.840 -0.374 0.000 0.869 85 L CB 0.349 42.141 42.059 -0.446 0.000 1.130 85 L HN 0.270 nan 8.230 nan 0.000 0.474 86 E N 1.243 121.428 120.200 -0.025 0.000 2.601 86 E HA 0.142 4.611 4.350 0.198 0.000 0.219 86 E C 0.691 177.321 176.600 0.049 0.000 0.964 86 E CA -0.260 56.157 56.400 0.029 0.000 1.050 86 E CB 0.590 30.294 29.700 0.007 0.000 1.068 86 E HN 0.661 nan 8.360 nan 0.000 0.496 87 G N 1.300 110.132 108.800 0.054 0.000 2.432 87 G HA2 0.139 4.217 3.960 0.198 0.000 0.239 87 G HA3 0.139 4.217 3.960 0.198 0.000 0.239 87 G C -0.645 174.321 174.900 0.110 0.000 1.291 87 G CA -0.206 44.940 45.100 0.077 0.000 0.863 87 G HN 0.156 nan 8.290 nan 0.000 0.560 88 E N 0.508 120.775 120.200 0.111 0.000 2.244 88 E HA 0.164 4.633 4.350 0.198 0.000 0.260 88 E C -1.297 175.403 176.600 0.167 0.000 0.884 88 E CA -0.675 55.803 56.400 0.130 0.000 0.777 88 E CB 2.013 31.758 29.700 0.074 0.000 1.197 88 E HN 0.586 nan 8.360 nan 0.000 0.416 89 W N 3.691 125.015 121.300 0.040 0.000 2.251 89 W HA 0.483 5.259 4.660 0.194 0.000 0.329 89 W C -0.542 175.997 176.519 0.033 0.000 1.234 89 W CA -0.186 57.183 57.345 0.040 0.000 1.228 89 W CB 0.590 30.081 29.460 0.051 0.000 1.135 89 W HN 0.385 nan 8.180 nan 0.000 0.576 90 K N 4.439 124.238 120.400 -1.001 0.000 2.371 90 K HA 0.334 4.773 4.320 0.198 0.000 0.251 90 K C -0.519 175.162 176.600 -1.532 0.000 0.934 90 K CA -0.809 54.886 56.287 -0.985 0.000 0.798 90 K CB 1.351 33.581 32.500 -0.449 0.000 1.204 90 K HN 0.732 nan 8.250 nan 0.000 0.427 91 E N 0.384 119.881 120.200 -1.173 0.000 2.608 91 E HA 0.222 4.691 4.350 0.198 0.000 0.259 91 E C 1.055 177.439 176.600 -0.360 0.000 0.951 91 E CA 2.004 57.939 56.400 -0.776 0.000 0.945 91 E CB -0.021 29.488 29.700 -0.320 0.000 0.916 91 E HN 1.209 nan 8.360 nan 0.000 0.477 92 G N 3.813 112.584 108.800 -0.049 0.000 2.254 92 G HA2 -0.258 3.820 3.960 0.198 0.000 0.225 92 G HA3 -0.258 3.820 3.960 0.198 0.000 0.225 92 G C -0.096 174.860 174.900 0.093 0.000 1.003 92 G CA 0.144 45.262 45.100 0.030 0.000 0.622 92 G HN 0.599 nan 8.290 nan 0.000 0.507 93 E N 1.546 121.793 120.200 0.079 0.000 2.331 93 E HA 0.461 4.930 4.350 0.198 0.000 0.272 93 E C 0.035 176.872 176.600 0.395 0.000 1.036 93 E CA -0.266 56.235 56.400 0.169 0.000 0.864 93 E CB 0.862 30.584 29.700 0.038 0.000 1.035 93 E HN 0.522 nan 8.360 nan 0.000 0.408 94 E N 1.334 121.679 120.200 0.241 0.000 2.319 94 E HA 0.338 4.806 4.350 0.198 0.000 0.268 94 E C -0.248 176.469 176.600 0.195 0.000 1.050 94 E CA -0.563 55.963 56.400 0.209 0.000 0.878 94 E CB 1.620 31.397 29.700 0.129 0.000 1.066 94 E HN 0.290 nan 8.360 nan 0.000 0.406 95 V N -1.056 118.942 119.914 0.141 0.000 3.164 95 V HA 0.497 4.736 4.120 0.198 0.000 0.313 95 V C -0.961 175.173 176.094 0.068 0.000 1.188 95 V CA -1.028 61.335 62.300 0.105 0.000 1.058 95 V CB 1.883 33.746 31.823 0.067 0.000 1.110 95 V HN 0.604 nan 8.190 nan 0.000 0.453 96 Q N 0.415 120.244 119.800 0.049 0.000 2.340 96 Q HA 0.670 5.129 4.340 0.198 0.000 0.268 96 Q C -1.392 174.609 176.000 0.001 0.000 1.031 96 Q CA -0.802 55.020 55.803 0.031 0.000 0.804 96 Q CB 2.626 31.377 28.738 0.022 0.000 1.286 96 Q HN 0.710 nan 8.270 nan 0.000 0.448 97 V N 3.709 123.611 119.914 -0.019 0.000 2.408 97 V HA 0.133 4.372 4.120 0.198 0.000 0.267 97 V C 0.005 175.986 176.094 -0.189 0.000 1.047 97 V CA -0.292 61.931 62.300 -0.129 0.000 0.937 97 V CB 0.860 32.530 31.823 -0.254 0.000 0.999 97 V HN 0.669 nan 8.190 nan 0.000 0.472 98 L N 5.912 127.038 121.223 -0.161 0.000 2.389 98 L HA 0.530 4.988 4.340 0.198 0.000 0.265 98 L C 0.835 177.569 176.870 -0.227 0.000 1.167 98 L CA -0.281 54.471 54.840 -0.146 0.000 1.045 98 L CB 0.144 42.155 42.059 -0.080 0.000 1.351 98 L HN 0.764 nan 8.230 nan 0.000 0.419 99 A N 5.535 128.139 122.820 -0.360 0.000 2.409 99 A HA 0.444 4.883 4.320 0.198 0.000 0.267 99 A C -0.275 177.167 177.584 -0.238 0.000 1.127 99 A CA -0.268 51.475 52.037 -0.491 0.000 0.795 99 A CB 0.149 18.600 19.000 -0.915 0.000 1.061 99 A HN 0.709 nan 8.150 nan 0.000 0.502 100 L N 3.923 125.040 121.223 -0.176 0.000 2.321 100 L HA 0.273 4.732 4.340 0.198 0.000 0.272 100 L C 0.045 176.885 176.870 -0.050 0.000 1.050 100 L CA -0.073 54.720 54.840 -0.079 0.000 0.893 100 L CB 0.475 42.514 42.059 -0.034 0.000 1.272 100 L HN 0.764 nan 8.230 nan 0.000 0.435 101 E N 3.445 123.626 120.200 -0.031 0.000 2.313 101 E HA 0.299 4.767 4.350 0.198 0.000 0.272 101 E C -2.324 174.292 176.600 0.027 0.000 1.038 101 E CA -2.062 54.347 56.400 0.015 0.000 0.863 101 E CB 0.833 30.565 29.700 0.054 0.000 1.060 101 E HN 0.219 nan 8.360 nan 0.000 0.402 102 P HA -0.076 nan 4.420 nan 0.000 0.262 102 P C 0.554 177.874 177.300 0.034 0.000 1.182 102 P CA 1.058 64.183 63.100 0.041 0.000 0.761 102 P CB 0.288 32.017 31.700 0.049 0.000 0.795 103 G N 1.958 110.774 108.800 0.028 0.000 2.184 103 G HA2 -0.269 3.809 3.960 0.198 0.000 0.264 103 G HA3 -0.269 3.809 3.960 0.198 0.000 0.264 103 G C -0.063 174.847 174.900 0.018 0.000 0.975 103 G CA 0.066 45.180 45.100 0.023 0.000 0.642 103 G HN 0.561 nan 8.290 nan 0.000 0.536 104 K N 0.154 120.563 120.400 0.016 0.000 2.371 104 K HA 0.399 4.837 4.320 0.198 0.000 0.251 104 K C -0.300 176.301 176.600 0.001 0.000 0.934 104 K CA -1.133 55.162 56.287 0.012 0.000 0.798 104 K CB 1.122 33.636 32.500 0.022 0.000 1.204 104 K HN 0.048 nan 8.250 nan 0.000 0.427 105 N N 2.826 121.524 118.700 -0.002 0.000 2.381 105 N HA 0.103 4.961 4.740 0.198 0.000 0.241 105 N C -2.288 173.212 175.510 -0.017 0.000 1.279 105 N CA -0.944 52.099 53.050 -0.012 0.000 0.896 105 N CB -0.025 38.456 38.487 -0.011 0.000 1.118 105 N HN 0.378 nan 8.380 nan 0.000 0.438 106 P HA 0.080 nan 4.420 nan 0.000 0.266 106 P C -0.468 176.813 177.300 -0.032 0.000 1.195 106 P CA 0.300 63.375 63.100 -0.043 0.000 0.768 106 P CB 0.719 32.390 31.700 -0.049 0.000 0.838 107 R N 1.656 122.130 120.500 -0.043 0.000 2.564 107 R HA 0.638 5.096 4.340 0.198 0.000 0.284 107 R C -1.335 174.942 176.300 -0.038 0.000 1.031 107 R CA -0.788 55.301 56.100 -0.018 0.000 0.904 107 R CB 1.712 32.025 30.300 0.022 0.000 1.199 107 R HN 0.504 nan 8.270 nan 0.000 0.443 108 A N 3.624 126.434 122.820 -0.015 0.000 2.289 108 A HA 0.535 4.973 4.320 0.198 0.000 0.298 108 A C -0.817 176.784 177.584 0.028 0.000 1.208 108 A CA -0.479 51.550 52.037 -0.013 0.000 0.845 108 A CB 1.145 20.142 19.000 -0.006 0.000 1.125 108 A HN 0.398 nan 8.150 nan 0.000 0.517 109 V N 3.687 123.632 119.914 0.051 0.000 2.407 109 V HA 0.281 4.519 4.120 0.198 0.000 0.291 109 V C 0.054 176.206 176.094 0.096 0.000 1.018 109 V CA -0.498 61.871 62.300 0.115 0.000 0.842 109 V CB 1.301 33.292 31.823 0.279 0.000 0.996 109 V HN 1.037 nan 8.190 nan 0.000 0.426 110 Q N 2.477 122.322 119.800 0.076 0.000 2.314 110 Q HA 0.582 5.041 4.340 0.198 0.000 0.258 110 Q C -0.275 175.773 176.000 0.079 0.000 0.954 110 Q CA 0.291 56.135 55.803 0.070 0.000 0.890 110 Q CB 1.321 30.094 28.738 0.058 0.000 1.210 110 Q HN 0.850 nan 8.270 nan 0.000 0.410 111 T N 2.456 117.058 114.554 0.080 0.000 2.853 111 T HA 0.349 4.818 4.350 0.198 0.000 0.311 111 T C -1.847 172.899 174.700 0.077 0.000 1.307 111 T CA -0.788 61.359 62.100 0.079 0.000 1.019 111 T CB 1.249 70.171 68.868 0.090 0.000 1.264 111 T HN 0.561 nan 8.240 nan 0.000 0.497 112 K N 3.464 123.914 120.400 0.083 0.000 2.281 112 K HA 0.554 4.993 4.320 0.198 0.000 0.272 112 K C -2.386 174.251 176.600 0.062 0.000 1.048 112 K CA -1.924 54.431 56.287 0.113 0.000 0.898 112 K CB 0.902 33.482 32.500 0.134 0.000 1.128 112 K HN 0.307 nan 8.250 nan 0.000 0.460 113 P HA 0.093 nan 4.420 nan 0.000 0.270 113 P C -0.438 176.830 177.300 -0.053 0.000 1.223 113 P CA -0.401 62.547 63.100 -0.253 0.000 0.785 113 P CB 0.897 31.974 31.700 -1.039 0.000 0.923 114 G N 0.458 109.267 108.800 0.014 0.000 2.511 114 G HA2 0.626 4.704 3.960 0.198 0.000 0.318 114 G HA3 0.626 4.704 3.960 0.198 0.000 0.318 114 G C -1.288 173.574 174.900 -0.064 0.000 1.210 114 G CA -0.843 44.231 45.100 -0.043 0.000 0.969 114 G HN 0.374 nan 8.290 nan 0.000 0.484 115 L N 0.406 121.529 121.223 -0.166 0.000 2.292 115 L HA 0.512 4.970 4.340 0.198 0.000 0.284 115 L C -0.916 175.702 176.870 -0.420 0.000 1.065 115 L CA -0.373 54.423 54.840 -0.073 0.000 0.806 115 L CB 0.911 42.983 42.059 0.022 0.000 1.175 115 L HN 0.301 nan 8.230 nan 0.000 0.431 116 F N 1.405 121.382 119.950 0.045 0.000 2.551 116 F HA 0.451 5.096 4.527 0.197 0.000 0.316 116 F C 0.110 175.917 175.800 0.011 0.000 1.089 116 F CA -1.075 56.935 58.000 0.017 0.000 0.915 116 F CB 1.669 40.666 39.000 -0.005 0.000 1.186 116 F HN 0.226 nan 8.300 nan 0.000 0.456 117 K N 1.129 121.630 120.400 0.168 0.000 2.270 117 K HA 0.565 5.004 4.320 0.198 0.000 0.276 117 K C 0.074 176.722 176.600 0.080 0.000 1.023 117 K CA -0.189 56.155 56.287 0.095 0.000 0.955 117 K CB 0.989 33.522 32.500 0.056 0.000 0.975 117 K HN 0.779 nan 8.250 nan 0.000 0.471 118 T N -1.559 113.021 114.554 0.042 0.000 2.838 118 T HA 0.323 4.791 4.350 0.198 0.000 0.292 118 T C 0.595 175.294 174.700 -0.001 0.000 1.113 118 T CA -0.910 61.193 62.100 0.006 0.000 1.008 118 T CB 0.977 69.841 68.868 -0.007 0.000 1.259 118 T HN 0.321 nan 8.240 nan 0.000 0.520 119 N N 0.766 119.457 118.700 -0.016 0.000 2.166 119 N HA -0.083 4.775 4.740 0.198 0.000 0.186 119 N C 2.103 177.608 175.510 -0.008 0.000 1.019 119 N CA 2.098 55.140 53.050 -0.013 0.000 0.856 119 N CB -0.761 37.714 38.487 -0.021 0.000 0.993 119 N HN 0.896 nan 8.380 nan 0.000 0.426 120 T N -3.020 111.528 114.554 -0.009 0.000 2.812 120 T HA 0.209 4.677 4.350 0.198 0.000 0.264 120 T C 1.406 176.109 174.700 0.004 0.000 1.042 120 T CA 1.267 63.363 62.100 -0.006 0.000 1.140 120 T CB 0.048 68.911 68.868 -0.010 0.000 0.870 120 T HN 0.294 nan 8.240 nan 0.000 0.445 121 G N -0.296 108.512 108.800 0.012 0.000 3.307 121 G HA2 0.458 4.537 3.960 0.198 0.000 0.147 121 G HA3 0.458 4.537 3.960 0.198 0.000 0.147 121 G C -0.970 173.952 174.900 0.036 0.000 1.183 121 G CA 0.125 45.238 45.100 0.021 0.000 1.485 121 G HN 0.446 nan 8.290 nan 0.000 0.726 122 T N 0.780 115.365 114.554 0.051 0.000 3.041 122 T HA 0.581 5.050 4.350 0.198 0.000 0.321 122 T C -0.927 173.834 174.700 0.101 0.000 1.184 122 T CA -0.130 62.016 62.100 0.076 0.000 1.050 122 T CB 1.663 70.569 68.868 0.064 0.000 1.159 122 T HN 0.976 nan 8.240 nan 0.000 0.469 123 I N -0.613 120.043 120.570 0.143 0.000 2.892 123 I HA 0.969 5.258 4.170 0.198 0.000 0.306 123 I C 0.224 176.480 176.117 0.231 0.000 1.078 123 I CA -1.303 60.092 61.300 0.159 0.000 1.032 123 I CB 2.090 40.156 38.000 0.111 0.000 1.229 123 I HN 0.706 nan 8.210 nan 0.000 0.435 124 G N 2.110 111.045 108.800 0.224 0.000 2.377 124 G HA2 0.750 4.829 3.960 0.198 0.000 0.299 124 G HA3 0.750 4.829 3.960 0.198 0.000 0.299 124 G C -0.876 174.023 174.900 -0.001 0.000 1.150 124 G CA -0.380 44.802 45.100 0.137 0.000 0.847 124 G HN 1.120 nan 8.290 nan 0.000 0.501 125 A N 0.759 123.570 122.820 -0.016 0.000 2.604 125 A HA 0.770 5.209 4.320 0.198 0.000 0.295 125 A C -0.423 177.155 177.584 -0.011 0.000 1.067 125 A CA -0.192 51.832 52.037 -0.022 0.000 0.683 125 A CB 1.370 20.341 19.000 -0.049 0.000 1.281 125 A HN 2.047 nan 8.150 nan 0.000 0.407 126 V N -0.740 119.153 119.914 -0.034 0.000 2.975 126 V HA 0.886 5.124 4.120 0.198 0.000 0.318 126 V C 0.487 176.616 176.094 0.059 0.000 1.077 126 V CA -0.339 61.985 62.300 0.040 0.000 1.000 126 V CB 1.495 33.368 31.823 0.083 0.000 1.066 126 V HN 1.303 nan 8.190 nan 0.000 0.452 127 S N 1.210 116.970 115.700 0.100 0.000 2.576 127 S HA 0.421 5.009 4.470 0.198 0.000 0.276 127 S C -0.014 174.690 174.600 0.174 0.000 1.339 127 S CA -0.507 57.742 58.200 0.080 0.000 1.039 127 S CB -0.051 63.187 63.200 0.064 0.000 0.902 127 S HN 0.684 nan 8.310 nan 0.000 0.516 128 L N 4.462 125.763 121.223 0.129 0.000 2.395 128 L HA 0.237 4.696 4.340 0.198 0.000 0.268 128 L C -0.075 176.897 176.870 0.170 0.000 1.223 128 L CA -0.098 54.885 54.840 0.238 0.000 1.093 128 L CB -0.057 42.060 42.059 0.097 0.000 1.349 128 L HN 0.618 nan 8.230 nan 0.000 0.427 129 D N 1.572 122.029 120.400 0.096 0.000 2.462 129 D HA 0.230 4.989 4.640 0.198 0.000 0.221 129 D C -0.282 175.533 176.300 -0.808 0.000 1.173 129 D CA 0.328 54.113 54.000 -0.358 0.000 0.831 129 D CB 0.340 40.840 40.800 -0.500 0.000 1.001 129 D HN 0.106 nan 8.370 nan 0.000 0.499 130 F N -0.334 119.604 119.950 -0.020 0.000 2.640 130 F HA 0.322 4.968 4.527 0.198 0.000 0.324 130 F C 0.809 176.615 175.800 0.010 0.000 1.077 130 F CA -1.404 56.519 58.000 -0.129 0.000 0.965 130 F CB 0.948 39.668 39.000 -0.467 0.000 1.351 130 F HN -0.407 nan 8.300 nan 0.000 0.487 131 S N 1.509 117.325 115.700 0.194 0.000 2.558 131 S HA 0.090 4.678 4.470 0.198 0.000 0.288 131 S C -1.735 173.004 174.600 0.232 0.000 1.318 131 S CA -0.821 57.473 58.200 0.157 0.000 1.056 131 S CB 0.696 63.964 63.200 0.114 0.000 0.853 131 S HN 0.360 nan 8.310 nan 0.000 0.505 132 P HA -0.016 nan 4.420 nan 0.000 0.220 132 P C 1.284 178.719 177.300 0.224 0.000 1.144 132 P CA 1.189 64.417 63.100 0.214 0.000 0.800 132 P CB -0.197 31.571 31.700 0.114 0.000 0.772 133 G N -1.439 107.459 108.800 0.164 0.000 2.679 133 G HA2 -0.138 3.940 3.960 0.198 0.000 0.212 133 G HA3 -0.138 3.940 3.960 0.198 0.000 0.212 133 G C 1.114 176.093 174.900 0.132 0.000 1.137 133 G CA 0.658 45.838 45.100 0.133 0.000 0.787 133 G HN 0.202 nan 8.290 nan 0.000 0.534 134 T N 0.998 115.650 114.554 0.164 0.000 3.085 134 T HA 0.083 4.551 4.350 0.198 0.000 0.263 134 T C 1.470 176.313 174.700 0.239 0.000 1.127 134 T CA 0.064 62.230 62.100 0.109 0.000 1.103 134 T CB 0.036 68.866 68.868 -0.063 0.000 0.921 134 T HN 0.159 nan 8.240 nan 0.000 0.510 135 S N 1.024 116.926 115.700 0.337 0.000 2.626 135 S HA 0.341 4.929 4.470 0.198 0.000 0.303 135 S C 1.579 176.279 174.600 0.166 0.000 1.256 135 S CA 0.723 59.108 58.200 0.308 0.000 1.069 135 S CB 0.059 63.427 63.200 0.280 0.000 0.807 135 S HN 0.739 nan 8.310 nan 0.000 0.500 136 G N 2.951 111.848 108.800 0.162 0.000 2.213 136 G HA2 -0.232 3.846 3.960 0.198 0.000 0.226 136 G HA3 -0.232 3.846 3.960 0.198 0.000 0.226 136 G C 0.231 175.176 174.900 0.076 0.000 0.992 136 G CA -0.025 45.130 45.100 0.092 0.000 0.632 136 G HN 0.719 nan 8.290 nan 0.000 0.511 137 S N 3.372 119.128 115.700 0.094 0.000 2.572 137 S HA 0.493 5.082 4.470 0.198 0.000 0.279 137 S C -1.816 172.799 174.600 0.024 0.000 1.341 137 S CA -0.229 57.983 58.200 0.020 0.000 1.043 137 S CB 1.462 64.613 63.200 -0.082 0.000 0.887 137 S HN 0.430 nan 8.310 nan 0.000 0.516 138 P HA 0.345 nan 4.420 nan 0.000 0.278 138 P C -0.969 176.325 177.300 -0.010 0.000 1.238 138 P CA -0.312 62.784 63.100 -0.007 0.000 0.794 138 P CB 0.442 32.126 31.700 -0.027 0.000 0.955 139 I N 2.971 123.553 120.570 0.020 0.000 2.355 139 I HA 0.268 4.557 4.170 0.198 0.000 0.288 139 I C 0.462 176.597 176.117 0.029 0.000 0.999 139 I CA -0.992 60.321 61.300 0.022 0.000 1.163 139 I CB 1.645 39.669 38.000 0.041 0.000 1.316 139 I HN 0.127 nan 8.210 nan 0.000 0.454 140 V N 2.095 122.024 119.914 0.025 0.000 2.667 140 V HA 0.657 4.895 4.120 0.198 0.000 0.308 140 V C -0.510 175.622 176.094 0.063 0.000 1.048 140 V CA -0.718 61.603 62.300 0.036 0.000 0.928 140 V CB 1.776 33.609 31.823 0.016 0.000 1.004 140 V HN 0.722 nan 8.190 nan 0.000 0.444 141 D N 2.084 122.529 120.400 0.076 0.000 2.506 141 D HA 0.298 5.056 4.640 0.198 0.000 0.272 141 D C 0.646 176.985 176.300 0.065 0.000 1.214 141 D CA -0.715 53.344 54.000 0.097 0.000 1.067 141 D CB 0.854 41.725 40.800 0.118 0.000 1.117 141 D HN 0.495 nan 8.370 nan 0.000 0.578 142 K N -1.016 119.422 120.400 0.064 0.000 2.442 142 K HA -0.040 4.399 4.320 0.198 0.000 0.198 142 K C 1.202 177.821 176.600 0.032 0.000 1.042 142 K CA 0.708 57.023 56.287 0.045 0.000 0.958 142 K CB 0.025 32.550 32.500 0.043 0.000 0.766 142 K HN 0.328 nan 8.250 nan 0.000 0.474 143 K N -0.547 119.872 120.400 0.032 0.000 2.404 143 K HA 0.042 4.480 4.320 0.198 0.000 0.194 143 K C 0.786 177.397 176.600 0.018 0.000 1.023 143 K CA 0.454 56.754 56.287 0.022 0.000 1.094 143 K CB 0.686 33.199 32.500 0.021 0.000 0.841 143 K HN 0.259 nan 8.250 nan 0.000 0.523 144 G N 2.044 110.856 108.800 0.020 0.000 2.148 144 G HA2 -0.237 3.842 3.960 0.198 0.000 0.254 144 G HA3 -0.237 3.842 3.960 0.198 0.000 0.254 144 G C -0.175 174.729 174.900 0.007 0.000 0.981 144 G CA 0.170 45.277 45.100 0.012 0.000 0.670 144 G HN 0.067 nan 8.290 nan 0.000 0.528 145 K N 0.097 120.505 120.400 0.014 0.000 2.098 145 K HA 0.601 5.040 4.320 0.198 0.000 0.261 145 K C 0.433 177.041 176.600 0.013 0.000 0.987 145 K CA -0.785 55.506 56.287 0.007 0.000 0.916 145 K CB 1.839 34.350 32.500 0.018 0.000 1.039 145 K HN 0.110 nan 8.250 nan 0.000 0.455 146 V N 3.273 123.180 119.914 -0.012 0.000 2.368 146 V HA 0.016 4.255 4.120 0.198 0.000 0.266 146 V C 1.494 177.616 176.094 0.047 0.000 1.045 146 V CA -0.363 61.934 62.300 -0.005 0.000 0.899 146 V CB 0.796 32.575 31.823 -0.073 0.000 1.006 146 V HN 0.637 nan 8.190 nan 0.000 0.470 147 V N 2.369 122.333 119.914 0.083 0.000 3.235 147 V HA 0.628 4.866 4.120 0.198 0.000 0.259 147 V C 0.825 177.002 176.094 0.139 0.000 1.133 147 V CA 1.159 63.538 62.300 0.132 0.000 1.128 147 V CB -0.347 31.585 31.823 0.182 0.000 0.757 147 V HN 0.946 nan 8.190 nan 0.000 0.469 148 G N -0.583 108.287 108.800 0.118 0.000 2.342 148 G HA2 0.530 4.609 3.960 0.198 0.000 0.297 148 G HA3 0.530 4.609 3.960 0.198 0.000 0.297 148 G C -1.903 173.074 174.900 0.128 0.000 1.313 148 G CA -0.898 44.288 45.100 0.143 0.000 0.830 148 G HN 0.219 nan 8.290 nan 0.000 0.506 149 L N 0.257 121.571 121.223 0.153 0.000 2.346 149 L HA 0.475 4.934 4.340 0.198 0.000 0.274 149 L C -0.465 176.487 176.870 0.138 0.000 1.007 149 L CA -1.088 53.838 54.840 0.144 0.000 0.818 149 L CB 2.179 44.345 42.059 0.179 0.000 1.284 149 L HN 0.684 nan 8.230 nan 0.000 0.424 150 Y N 1.591 121.913 120.300 0.037 0.000 2.597 150 Y HA 0.352 5.022 4.550 0.199 0.000 0.336 150 Y C 1.081 177.040 175.900 0.098 0.000 1.216 150 Y CA 1.289 59.416 58.100 0.044 0.000 1.463 150 Y CB 0.946 39.400 38.460 -0.011 0.000 1.303 150 Y HN 0.758 nan 8.280 nan 0.000 0.576 151 G N 3.814 112.174 108.800 -0.735 0.000 2.148 151 G HA2 -0.286 3.792 3.960 0.198 0.000 0.203 151 G HA3 -0.286 3.792 3.960 0.198 0.000 0.203 151 G C -0.403 174.440 174.900 -0.095 0.000 0.993 151 G CA -0.108 44.738 45.100 -0.423 0.000 0.661 151 G HN 0.801 nan 8.290 nan 0.000 0.518 152 N N 1.324 119.965 118.700 -0.099 0.000 2.719 152 N HA 0.490 5.349 4.740 0.198 0.000 0.243 152 N C 0.826 176.300 175.510 -0.059 0.000 1.104 152 N CA 0.541 53.581 53.050 -0.017 0.000 0.981 152 N CB 0.083 38.578 38.487 0.014 0.000 1.290 152 N HN 0.565 nan 8.380 nan 0.000 0.513 153 G N 1.668 110.431 108.800 -0.061 0.000 2.356 153 G HA2 0.401 4.480 3.960 0.198 0.000 0.273 153 G HA3 0.401 4.480 3.960 0.198 0.000 0.273 153 G C -0.457 174.515 174.900 0.121 0.000 1.213 153 G CA -0.162 44.953 45.100 0.024 0.000 0.955 153 G HN 0.371 nan 8.290 nan 0.000 0.454 154 V N 2.993 122.943 119.914 0.061 0.000 2.823 154 V HA 0.368 4.607 4.120 0.198 0.000 0.312 154 V C -0.035 175.857 176.094 -0.337 0.000 1.072 154 V CA -0.740 61.517 62.300 -0.073 0.000 0.937 154 V CB 2.354 34.126 31.823 -0.085 0.000 1.013 154 V HN 0.525 nan 8.190 nan 0.000 0.430 155 V N 3.397 123.017 119.914 -0.490 0.000 2.432 155 V HA 0.408 4.647 4.120 0.198 0.000 0.275 155 V C 0.701 176.591 176.094 -0.341 0.000 1.043 155 V CA -0.154 61.735 62.300 -0.685 0.000 0.925 155 V CB 1.671 33.091 31.823 -0.673 0.000 0.985 155 V HN 1.096 nan 8.190 nan 0.000 0.466 156 T N 2.472 116.850 114.554 -0.294 0.000 2.824 156 T HA 0.442 4.911 4.350 0.198 0.000 0.277 156 T C 1.472 176.122 174.700 -0.085 0.000 0.975 156 T CA 0.216 62.236 62.100 -0.133 0.000 0.966 156 T CB 1.175 70.001 68.868 -0.069 0.000 1.054 156 T HN 0.722 nan 8.240 nan 0.000 0.533 157 R N 0.545 121.036 120.500 -0.016 0.000 2.120 157 R HA -0.017 4.441 4.340 0.198 0.000 0.234 157 R C 2.704 178.998 176.300 -0.009 0.000 1.123 157 R CA 2.189 58.282 56.100 -0.011 0.000 0.975 157 R CB -1.921 28.386 30.300 0.012 0.000 0.866 157 R HN 0.963 nan 8.270 nan 0.000 0.446 158 S N -1.887 113.820 115.700 0.010 0.000 2.561 158 S HA 0.326 4.914 4.470 0.198 0.000 0.225 158 S C 1.670 176.264 174.600 -0.009 0.000 0.977 158 S CA 0.710 58.919 58.200 0.015 0.000 0.926 158 S CB 0.061 63.293 63.200 0.053 0.000 0.769 158 S HN 1.753 nan 8.310 nan 0.000 0.533 159 G N 0.465 109.235 108.800 -0.050 0.000 2.132 159 G HA2 0.002 4.080 3.960 0.198 0.000 0.228 159 G HA3 0.002 4.080 3.960 0.198 0.000 0.228 159 G C 0.084 174.944 174.900 -0.066 0.000 1.000 159 G CA -0.164 44.896 45.100 -0.067 0.000 0.693 159 G HN 1.192 nan 8.290 nan 0.000 0.515 160 A N -0.564 122.199 122.820 -0.095 0.000 2.303 160 A HA 0.803 5.242 4.320 0.198 0.000 0.317 160 A C -0.452 177.018 177.584 -0.191 0.000 1.149 160 A CA -0.573 51.414 52.037 -0.082 0.000 0.822 160 A CB 0.829 19.787 19.000 -0.071 0.000 1.131 160 A HN 0.603 nan 8.150 nan 0.000 0.493 161 Y N 0.568 120.797 120.300 -0.118 0.000 2.320 161 Y HA 0.460 5.128 4.550 0.196 0.000 0.334 161 Y C 0.618 176.396 175.900 -0.205 0.000 1.055 161 Y CA 0.109 58.121 58.100 -0.146 0.000 1.143 161 Y CB 1.854 40.249 38.460 -0.108 0.000 1.193 161 Y HN 0.679 nan 8.280 nan 0.000 0.477 162 V N -0.601 119.230 119.914 -0.139 0.000 3.158 162 V HA 0.642 4.880 4.120 0.198 0.000 0.311 162 V C -0.587 175.411 176.094 -0.159 0.000 1.181 162 V CA -1.093 61.067 62.300 -0.233 0.000 1.054 162 V CB 1.859 33.325 31.823 -0.596 0.000 1.085 162 V HN 0.574 nan 8.190 nan 0.000 0.446 163 S N 1.436 117.042 115.700 -0.157 0.000 2.434 163 S HA 0.715 5.303 4.470 0.198 0.000 0.318 163 S C 0.199 174.727 174.600 -0.119 0.000 1.062 163 S CA 0.086 58.182 58.200 -0.173 0.000 1.116 163 S CB -0.379 62.663 63.200 -0.262 0.000 0.977 163 S HN 1.708 nan 8.310 nan 0.000 0.480 164 A N 4.430 127.194 122.820 -0.093 0.000 2.462 164 A HA 0.477 4.916 4.320 0.198 0.000 0.243 164 A C 1.047 178.616 177.584 -0.025 0.000 1.076 164 A CA -0.334 51.672 52.037 -0.051 0.000 0.773 164 A CB -0.167 18.815 19.000 -0.029 0.000 1.010 164 A HN 1.106 nan 8.150 nan 0.000 0.493 165 I N -1.575 118.985 120.570 -0.017 0.000 4.471 165 I HA 0.642 4.931 4.170 0.198 0.000 0.326 165 I C 0.512 176.672 176.117 0.072 0.000 1.300 165 I CA 0.403 61.710 61.300 0.011 0.000 1.237 165 I CB 0.410 38.376 38.000 -0.055 0.000 1.195 165 I HN 0.613 nan 8.210 nan 0.000 0.427 166 A N 0.716 123.592 122.820 0.093 0.000 2.566 166 A HA 0.632 5.071 4.320 0.198 0.000 0.297 166 A C -1.116 176.548 177.584 0.134 0.000 1.059 166 A CA -0.427 51.703 52.037 0.155 0.000 0.691 166 A CB 1.108 20.291 19.000 0.305 0.000 1.282 166 A HN 0.116 nan 8.150 nan 0.000 0.401 167 N N 0.000 118.764 118.700 0.106 0.000 1.763 167 N HA 0.000 4.859 4.740 0.198 0.000 0.220 167 N CA 0.000 53.100 53.050 0.084 0.000 0.885 167 N CB 0.000 38.517 38.487 0.049 0.000 1.341 167 N HN 0.000 nan 8.380 nan 0.000 0.667