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 2o6u_1_B DATA FIRST_RESID 6 DATA SEQUENCE RPLREQYLHF QPISTRWHDN DIYGHVNNVT YYAFFDTAVN TYLIERGGLD DATA SEQUENCE IQGGEVIGLV VSSSCDYFAP VAFPQRIEMG LRVARLGNSS VQYELALFLE DATA SEQUENCE GQREACAAGR FVHVFVERRS SRPVAIPQEL RDALAALQS 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.202 176.300 -0.163 0.000 0.893 6 R CA 0.000 55.860 56.100 -0.400 0.000 0.921 6 R CB 0.000 30.015 30.300 -0.475 0.000 0.687 7 P HA 0.128 nan 4.420 nan 0.000 0.268 7 P C -0.877 176.605 177.300 0.303 0.000 1.208 7 P CA -0.055 63.136 63.100 0.152 0.000 0.777 7 P CB 0.570 32.438 31.700 0.280 0.000 0.875 8 L N 1.441 122.900 121.223 0.393 0.000 2.341 8 L HA 0.472 4.811 4.340 -0.002 0.000 0.267 8 L C 1.873 179.032 176.870 0.480 0.000 1.009 8 L CA -0.925 54.150 54.840 0.391 0.000 0.819 8 L CB 1.796 43.961 42.059 0.178 0.000 1.323 8 L HN 0.315 nan 8.230 nan 0.000 0.425 9 R N 1.202 121.805 120.500 0.171 0.000 2.112 9 R HA -0.243 4.096 4.340 -0.002 0.000 0.242 9 R C 1.890 178.335 176.300 0.243 0.000 1.137 9 R CA 2.626 58.638 56.100 -0.147 0.000 0.944 9 R CB -0.120 29.899 30.300 -0.468 0.000 0.857 9 R HN 0.848 nan 8.270 nan 0.000 0.435 10 E N 0.195 120.468 120.200 0.121 0.000 2.171 10 E HA -0.280 4.069 4.350 -0.002 0.000 0.197 10 E C 1.372 178.037 176.600 0.109 0.000 0.997 10 E CA 1.622 58.084 56.400 0.104 0.000 0.810 10 E CB -0.336 29.390 29.700 0.044 0.000 0.738 10 E HN 0.572 nan 8.360 nan 0.000 0.467 11 Q N -0.309 119.549 119.800 0.096 0.000 2.466 11 Q HA 0.052 4.391 4.340 -0.002 0.000 0.210 11 Q C -0.625 175.167 176.000 -0.346 0.000 0.961 11 Q CA 0.329 56.063 55.803 -0.116 0.000 0.953 11 Q CB -0.097 28.518 28.738 -0.205 0.000 1.011 11 Q HN 0.378 nan 8.270 nan 0.000 0.516 12 Y N -1.220 119.126 120.300 0.077 0.000 2.462 12 Y HA 0.168 4.717 4.550 -0.002 0.000 0.346 12 Y C 0.366 176.233 175.900 -0.055 0.000 0.976 12 Y CA -0.790 57.273 58.100 -0.062 0.000 1.044 12 Y CB 1.455 39.771 38.460 -0.240 0.000 1.230 12 Y HN -0.152 nan 8.280 nan 0.000 0.455 13 L N 0.735 121.979 121.223 0.036 0.000 2.253 13 L HA 0.093 4.432 4.340 -0.002 0.000 0.205 13 L C -0.065 176.883 176.870 0.130 0.000 1.078 13 L CA 0.948 55.834 54.840 0.077 0.000 0.805 13 L CB -0.108 41.973 42.059 0.036 0.000 0.963 13 L HN 0.647 nan 8.230 nan 0.000 0.459 14 H N -1.662 117.321 119.070 -0.146 0.000 2.717 14 H HA 0.550 5.105 4.556 -0.001 0.000 0.366 14 H C -1.554 173.604 175.328 -0.283 0.000 1.132 14 H CA -1.020 54.989 56.048 -0.066 0.000 1.180 14 H CB 1.105 30.835 29.762 -0.054 0.000 1.678 14 H HN -0.186 nan 8.280 nan 0.000 0.537 15 F N 2.434 122.013 119.950 -0.618 0.000 2.556 15 F HA 0.359 4.886 4.527 0.000 0.000 0.314 15 F C -0.611 174.961 175.800 -0.380 0.000 1.106 15 F CA -0.658 57.132 58.000 -0.350 0.000 0.911 15 F CB 2.434 41.311 39.000 -0.204 0.000 1.190 15 F HN 0.508 nan 8.300 nan 0.000 0.448 16 Q N 5.044 124.855 119.800 0.018 0.000 2.285 16 Q HA 0.534 4.873 4.340 -0.002 0.000 0.269 16 Q C -3.042 172.999 176.000 0.069 0.000 1.030 16 Q CA -2.102 53.730 55.803 0.048 0.000 0.788 16 Q CB 2.973 31.773 28.738 0.102 0.000 1.266 16 Q HN 0.173 nan 8.270 nan 0.000 0.438 17 P HA 0.428 nan 4.420 nan 0.000 0.294 17 P C -0.979 176.338 177.300 0.028 0.000 1.294 17 P CA -0.269 62.849 63.100 0.029 0.000 0.827 17 P CB 1.148 32.862 31.700 0.023 0.000 0.992 18 I N 1.608 122.167 120.570 -0.018 0.000 2.466 18 I HA 0.223 4.392 4.170 -0.002 0.000 0.289 18 I C 0.448 176.563 176.117 -0.003 0.000 1.026 18 I CA -0.743 60.562 61.300 0.009 0.000 1.078 18 I CB 2.064 40.052 38.000 -0.020 0.000 1.249 18 I HN 0.280 nan 8.210 nan 0.000 0.429 19 S N 2.909 118.651 115.700 0.071 0.000 2.576 19 S HA 0.360 4.829 4.470 -0.002 0.000 0.276 19 S C 0.257 174.951 174.600 0.156 0.000 1.339 19 S CA -0.771 57.482 58.200 0.088 0.000 1.039 19 S CB 0.909 64.172 63.200 0.105 0.000 0.902 19 S HN 0.710 nan 8.310 nan 0.000 0.516 20 T N 0.477 115.134 114.554 0.172 0.000 2.899 20 T HA 0.556 4.905 4.350 -0.002 0.000 0.284 20 T C -0.153 174.816 174.700 0.448 0.000 1.004 20 T CA -0.982 61.299 62.100 0.302 0.000 1.043 20 T CB 0.458 69.485 68.868 0.264 0.000 1.013 20 T HN 0.705 nan 8.240 nan 0.000 0.518 21 R N 0.230 120.957 120.500 0.378 0.000 2.832 21 R HA 0.283 4.622 4.340 -0.002 0.000 0.271 21 R C 1.001 177.208 176.300 -0.155 0.000 0.996 21 R CA -1.091 55.143 56.100 0.223 0.000 0.977 21 R CB 1.288 31.663 30.300 0.125 0.000 1.168 21 R HN 0.885 nan 8.270 nan 0.000 0.482 22 W N 2.694 123.583 121.300 -0.684 0.000 2.301 22 W HA -0.296 4.363 4.660 -0.002 0.000 0.325 22 W C 1.057 177.286 176.519 -0.483 0.000 1.250 22 W CA 1.885 58.576 57.345 -1.091 0.000 1.261 22 W CB -0.121 28.987 29.460 -0.588 0.000 1.157 22 W HN 0.708 nan 8.180 nan 0.000 0.473 23 H N 0.452 119.341 119.070 -0.303 0.000 2.556 23 H HA -0.064 4.491 4.556 -0.002 0.000 0.273 23 H C 1.257 176.432 175.328 -0.255 0.000 1.030 23 H CA 0.296 56.164 56.048 -0.300 0.000 1.156 23 H CB -0.091 29.636 29.762 -0.059 0.000 1.326 23 H HN 0.049 nan 8.280 nan 0.000 0.609 24 D N 0.192 120.504 120.400 -0.147 0.000 2.178 24 D HA -0.114 4.525 4.640 -0.002 0.000 0.202 24 D C 0.314 176.531 176.300 -0.138 0.000 0.974 24 D CA 0.642 54.565 54.000 -0.129 0.000 0.841 24 D CB -0.128 40.671 40.800 -0.003 0.000 0.953 24 D HN 0.332 nan 8.370 nan 0.000 0.478 25 N N 2.282 120.877 118.700 -0.176 0.000 2.492 25 N HA 0.020 4.759 4.740 -0.002 0.000 0.262 25 N C 0.151 175.563 175.510 -0.163 0.000 1.202 25 N CA 0.178 53.127 53.050 -0.170 0.000 0.926 25 N CB 0.899 39.225 38.487 -0.269 0.000 1.078 25 N HN 0.231 nan 8.380 nan 0.000 0.454 26 D N 0.324 120.645 120.400 -0.132 0.000 2.539 26 D HA 0.122 4.761 4.640 -0.002 0.000 0.280 26 D C 1.304 177.482 176.300 -0.203 0.000 1.208 26 D CA -0.614 53.294 54.000 -0.153 0.000 1.088 26 D CB 0.326 41.031 40.800 -0.160 0.000 1.149 26 D HN 0.375 nan 8.370 nan 0.000 0.596 27 I N -1.181 119.201 120.570 -0.313 0.000 2.567 27 I HA -0.237 3.932 4.170 -0.002 0.000 0.257 27 I C 0.691 176.614 176.117 -0.323 0.000 1.184 27 I CA 0.960 62.044 61.300 -0.359 0.000 1.451 27 I CB -0.035 37.674 38.000 -0.484 0.000 1.089 27 I HN 0.244 nan 8.210 nan 0.000 0.441 28 Y N 0.376 120.612 120.300 -0.107 0.000 2.468 28 Y HA 0.347 4.895 4.550 -0.002 0.000 0.268 28 Y C 1.728 177.454 175.900 -0.290 0.000 1.177 28 Y CA 0.059 58.072 58.100 -0.144 0.000 1.265 28 Y CB -0.033 38.371 38.460 -0.094 0.000 1.103 28 Y HN 0.256 nan 8.280 nan 0.000 0.522 29 G N -1.012 107.682 108.800 -0.178 0.000 2.194 29 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.236 29 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.236 29 G C 0.147 174.842 174.900 -0.342 0.000 0.987 29 G CA 0.057 44.980 45.100 -0.295 0.000 0.635 29 G HN 0.400 nan 8.290 nan 0.000 0.520 30 H N -0.804 118.285 119.070 0.032 0.000 2.713 30 H HA 0.631 5.185 4.556 -0.002 0.000 0.340 30 H C 0.398 175.737 175.328 0.018 0.000 1.271 30 H CA -0.570 55.501 56.048 0.038 0.000 1.306 30 H CB 1.005 30.803 29.762 0.060 0.000 1.839 30 H HN 0.075 nan 8.280 nan 0.000 0.627 31 V N 2.153 122.184 119.914 0.196 0.000 2.585 31 V HA -0.083 4.036 4.120 -0.002 0.000 0.296 31 V C 1.087 177.234 176.094 0.088 0.000 1.035 31 V CA -0.105 62.242 62.300 0.078 0.000 1.084 31 V CB 0.097 31.930 31.823 0.016 0.000 0.953 31 V HN 0.618 nan 8.190 nan 0.000 0.483 32 N N 3.661 122.349 118.700 -0.020 0.000 2.479 32 N HA -0.026 4.713 4.740 -0.002 0.000 0.257 32 N C 1.196 176.732 175.510 0.044 0.000 1.232 32 N CA 0.254 53.289 53.050 -0.026 0.000 0.920 32 N CB 0.706 39.130 38.487 -0.105 0.000 1.105 32 N HN 0.860 nan 8.380 nan 0.000 0.444 33 N N 2.246 120.919 118.700 -0.046 0.000 2.149 33 N HA -0.175 4.564 4.740 -0.002 0.000 0.188 33 N C 1.474 177.059 175.510 0.125 0.000 1.019 33 N CA 1.230 54.198 53.050 -0.138 0.000 0.857 33 N CB -0.272 37.879 38.487 -0.561 0.000 0.997 33 N HN 0.264 nan 8.380 nan 0.000 0.426 34 V N 0.603 120.553 119.914 0.060 0.000 2.392 34 V HA -0.245 3.874 4.120 -0.002 0.000 0.249 34 V C 2.142 178.236 176.094 0.001 0.000 1.059 34 V CA 2.206 64.563 62.300 0.094 0.000 1.051 34 V CB -1.189 30.626 31.823 -0.014 0.000 0.658 34 V HN 0.510 nan 8.190 nan 0.000 0.455 35 T N -0.891 113.577 114.554 -0.144 0.000 2.869 35 T HA -0.234 4.115 4.350 -0.002 0.000 0.270 35 T C 1.648 175.999 174.700 -0.582 0.000 1.082 35 T CA 1.635 63.480 62.100 -0.426 0.000 1.123 35 T CB -0.416 68.134 68.868 -0.530 0.000 0.856 35 T HN 0.518 nan 8.240 nan 0.000 0.499 36 Y N -0.034 120.057 120.300 -0.349 0.000 2.224 36 Y HA -0.093 4.456 4.550 -0.002 0.000 0.289 36 Y C 2.044 177.480 175.900 -0.773 0.000 1.146 36 Y CA 0.785 58.641 58.100 -0.406 0.000 1.182 36 Y CB -0.660 37.537 38.460 -0.438 0.000 0.983 36 Y HN 0.338 nan 8.280 nan 0.000 0.524 37 Y N -1.310 118.702 120.300 -0.481 0.000 2.263 37 Y HA -0.152 4.398 4.550 -0.001 0.000 0.292 37 Y C 2.512 178.236 175.900 -0.293 0.000 1.130 37 Y CA 0.634 58.428 58.100 -0.509 0.000 1.179 37 Y CB -0.699 37.555 38.460 -0.344 0.000 0.998 37 Y HN 0.069 nan 8.280 nan 0.000 0.532 38 A N 0.281 122.992 122.820 -0.181 0.000 1.908 38 A HA -0.204 4.115 4.320 -0.002 0.000 0.218 38 A C 1.851 179.401 177.584 -0.057 0.000 1.181 38 A CA 1.753 53.678 52.037 -0.188 0.000 0.627 38 A CB -1.162 17.641 19.000 -0.327 0.000 0.818 38 A HN 0.414 nan 8.150 nan 0.000 0.445 39 F N -1.029 118.907 119.950 -0.024 0.000 2.171 39 F HA -0.081 4.446 4.527 -0.001 0.000 0.300 39 F C 2.098 178.061 175.800 0.271 0.000 1.090 39 F CA 0.439 58.484 58.000 0.075 0.000 1.293 39 F CB -1.036 37.982 39.000 0.029 0.000 1.013 39 F HN 0.198 nan 8.300 nan 0.000 0.486 40 F N 1.083 121.159 119.950 0.211 0.000 2.051 40 F HA -0.182 4.343 4.527 -0.002 0.000 0.296 40 F C 2.548 178.452 175.800 0.173 0.000 1.122 40 F CA 1.573 59.690 58.000 0.194 0.000 1.201 40 F CB -1.483 37.622 39.000 0.176 0.000 0.978 40 F HN 0.131 nan 8.300 nan 0.000 0.472 41 D N -1.464 119.052 120.400 0.193 0.000 2.277 41 D HA -0.101 4.538 4.640 -0.002 0.000 0.208 41 D C 1.746 178.148 176.300 0.171 0.000 0.962 41 D CA 1.252 55.309 54.000 0.094 0.000 0.865 41 D CB -1.215 39.457 40.800 -0.212 0.000 0.939 41 D HN 0.141 nan 8.370 nan 0.000 0.510 42 T N 0.115 114.774 114.554 0.176 0.000 2.746 42 T HA -0.060 4.289 4.350 -0.002 0.000 0.267 42 T C 2.037 176.861 174.700 0.208 0.000 1.039 42 T CA 1.966 64.174 62.100 0.181 0.000 1.142 42 T CB -0.443 68.543 68.868 0.196 0.000 0.866 42 T HN 0.401 nan 8.240 nan 0.000 0.444 43 A N 0.575 123.538 122.820 0.238 0.000 1.898 43 A HA -0.001 4.318 4.320 -0.002 0.000 0.216 43 A C 2.573 180.282 177.584 0.208 0.000 1.181 43 A CA 1.149 53.316 52.037 0.217 0.000 0.620 43 A CB -0.918 18.201 19.000 0.197 0.000 0.819 43 A HN 0.342 nan 8.150 nan 0.000 0.442 44 V N 1.026 121.045 119.914 0.174 0.000 2.244 44 V HA -0.232 3.887 4.120 -0.002 0.000 0.244 44 V C 2.223 178.449 176.094 0.220 0.000 1.042 44 V CA 2.098 64.450 62.300 0.087 0.000 1.006 44 V CB -0.795 30.929 31.823 -0.164 0.000 0.641 44 V HN 0.580 nan 8.190 nan 0.000 0.446 45 N N -0.161 118.682 118.700 0.238 0.000 2.289 45 N HA -0.131 4.608 4.740 -0.002 0.000 0.184 45 N C 1.781 177.408 175.510 0.194 0.000 1.016 45 N CA 1.791 54.980 53.050 0.231 0.000 0.872 45 N CB -0.259 38.352 38.487 0.207 0.000 0.973 45 N HN 0.491 nan 8.380 nan 0.000 0.433 46 T N 0.416 115.088 114.554 0.197 0.000 2.746 46 T HA -0.171 4.178 4.350 -0.002 0.000 0.267 46 T C 1.740 176.545 174.700 0.175 0.000 1.039 46 T CA 0.944 63.148 62.100 0.173 0.000 1.142 46 T CB -0.472 68.509 68.868 0.188 0.000 0.866 46 T HN 0.326 nan 8.240 nan 0.000 0.444 47 Y N 1.889 122.250 120.300 0.101 0.000 2.145 47 Y HA -0.056 4.493 4.550 -0.002 0.000 0.286 47 Y C 2.082 178.006 175.900 0.040 0.000 1.145 47 Y CA 1.146 59.267 58.100 0.035 0.000 1.148 47 Y CB -0.449 38.006 38.460 -0.008 0.000 0.981 47 Y HN 0.080 nan 8.280 nan 0.000 0.507 48 L N -0.226 121.162 121.223 0.275 0.000 2.127 48 L HA -0.262 4.077 4.340 -0.002 0.000 0.211 48 L C 2.311 179.201 176.870 0.034 0.000 1.089 48 L CA 1.510 56.449 54.840 0.165 0.000 0.757 48 L CB -0.681 41.519 42.059 0.236 0.000 0.899 48 L HN 0.356 nan 8.230 nan 0.000 0.434 49 I N -0.337 120.259 120.570 0.044 0.000 2.233 49 I HA -0.223 3.946 4.170 -0.002 0.000 0.243 49 I C 2.428 178.521 176.117 -0.040 0.000 1.093 49 I CA 1.305 62.614 61.300 0.015 0.000 1.380 49 I CB -0.179 37.848 38.000 0.045 0.000 1.067 49 I HN 0.243 nan 8.210 nan 0.000 0.413 50 E N 0.454 120.609 120.200 -0.075 0.000 2.076 50 E HA -0.061 4.287 4.350 -0.002 0.000 0.190 50 E C 1.745 178.231 176.600 -0.190 0.000 0.979 50 E CA 0.685 57.022 56.400 -0.105 0.000 0.807 50 E CB 0.144 29.799 29.700 -0.076 0.000 0.761 50 E HN 0.301 nan 8.360 nan 0.000 0.454 51 R N -0.326 119.951 120.500 -0.371 0.000 2.393 51 R HA 0.170 4.509 4.340 -0.002 0.000 0.244 51 R C 1.050 177.170 176.300 -0.300 0.000 0.920 51 R CA 0.392 56.233 56.100 -0.432 0.000 1.076 51 R CB 1.335 31.124 30.300 -0.852 0.000 1.119 51 R HN 0.157 nan 8.270 nan 0.000 0.524 52 G N -1.119 107.564 108.800 -0.196 0.000 3.314 52 G HA2 0.311 4.270 3.960 -0.002 0.000 0.230 52 G HA3 0.311 4.270 3.960 -0.002 0.000 0.230 52 G C 0.748 175.605 174.900 -0.072 0.000 1.058 52 G CA 0.424 45.460 45.100 -0.106 0.000 0.926 52 G HN 0.358 nan 8.290 nan 0.000 0.564 53 G N -0.204 108.559 108.800 -0.062 0.000 3.597 53 G HA2 0.220 4.179 3.960 -0.002 0.000 0.202 53 G HA3 0.220 4.179 3.960 -0.002 0.000 0.202 53 G C 0.989 175.875 174.900 -0.022 0.000 1.702 53 G CA 0.317 45.391 45.100 -0.043 0.000 1.354 53 G HN 1.542 nan 8.290 nan 0.000 0.609 54 L N 0.898 122.114 121.223 -0.011 0.000 2.720 54 L HA 0.413 4.752 4.340 -0.002 0.000 0.289 54 L C 1.716 178.599 176.870 0.022 0.000 1.232 54 L CA 2.911 57.761 54.840 0.016 0.000 0.915 54 L CB -1.738 40.350 42.059 0.049 0.000 1.184 54 L HN 2.719 nan 8.230 nan 0.000 0.491 55 D N 0.627 121.041 120.400 0.023 0.000 2.924 55 D HA -0.110 4.529 4.640 -0.002 0.000 0.224 55 D C 0.652 176.972 176.300 0.033 0.000 1.080 55 D CA 1.167 55.180 54.000 0.021 0.000 0.781 55 D CB -2.244 38.563 40.800 0.012 0.000 1.087 55 D HN 2.299 nan 8.370 nan 0.000 0.441 56 I N -4.970 115.624 120.570 0.040 0.000 3.226 56 I HA 0.019 4.188 4.170 -0.002 0.000 0.277 56 I C 2.191 178.330 176.117 0.038 0.000 1.243 56 I CA 0.607 61.935 61.300 0.048 0.000 1.459 56 I CB 0.081 38.115 38.000 0.057 0.000 1.093 56 I HN 0.391 nan 8.210 nan 0.000 0.453 57 Q N 2.484 122.303 119.800 0.031 0.000 1.990 57 Q HA 0.269 4.608 4.340 -0.002 0.000 0.195 57 Q C 1.563 177.576 176.000 0.022 0.000 0.977 57 Q CA 1.331 57.149 55.803 0.025 0.000 0.828 57 Q CB -0.590 28.162 28.738 0.022 0.000 0.896 57 Q HN 0.652 nan 8.270 nan 0.000 0.447 58 G N 0.121 108.932 108.800 0.019 0.000 2.481 58 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.230 58 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.230 58 G C 0.246 175.157 174.900 0.018 0.000 1.210 58 G CA -0.326 44.785 45.100 0.018 0.000 0.936 58 G HN 0.628 nan 8.290 nan 0.000 0.583 59 G N -0.721 108.092 108.800 0.020 0.000 2.699 59 G HA2 0.563 4.522 3.960 -0.002 0.000 0.246 59 G HA3 0.563 4.522 3.960 -0.002 0.000 0.246 59 G C 0.904 175.818 174.900 0.025 0.000 1.219 59 G CA 1.400 46.511 45.100 0.019 0.000 0.866 59 G HN 1.929 nan 8.290 nan 0.000 0.572 60 E N -1.202 119.011 120.200 0.022 0.000 2.474 60 E HA 0.397 4.746 4.350 -0.002 0.000 0.195 60 E C 0.704 177.326 176.600 0.037 0.000 1.039 60 E CA 0.370 56.786 56.400 0.026 0.000 0.881 60 E CB 0.492 30.203 29.700 0.019 0.000 0.970 60 E HN 0.968 nan 8.360 nan 0.000 0.486 61 V N 1.004 120.944 119.914 0.043 0.000 2.448 61 V HA 0.743 4.862 4.120 -0.002 0.000 0.295 61 V C -0.486 175.675 176.094 0.111 0.000 1.025 61 V CA -0.738 61.605 62.300 0.072 0.000 0.859 61 V CB 1.192 33.042 31.823 0.045 0.000 0.988 61 V HN 0.547 nan 8.190 nan 0.000 0.431 62 I N 3.814 124.475 120.570 0.151 0.000 2.934 62 I HA 0.938 5.107 4.170 -0.002 0.000 0.306 62 I C 0.095 176.305 176.117 0.155 0.000 1.110 62 I CA -0.893 60.497 61.300 0.149 0.000 1.019 62 I CB 2.403 40.455 38.000 0.086 0.000 1.227 62 I HN 0.717 nan 8.210 nan 0.000 0.434 63 G N 4.793 113.593 108.800 0.001 0.000 2.322 63 G HA2 0.601 4.560 3.960 -0.002 0.000 0.309 63 G HA3 0.601 4.560 3.960 -0.002 0.000 0.309 63 G C -0.908 173.965 174.900 -0.044 0.000 1.121 63 G CA -0.661 44.178 45.100 -0.435 0.000 0.886 63 G HN 0.565 nan 8.290 nan 0.000 0.447 64 L N 2.535 123.774 121.223 0.028 0.000 2.307 64 L HA 0.332 4.671 4.340 -0.002 0.000 0.284 64 L C -0.083 176.902 176.870 0.193 0.000 1.023 64 L CA -1.107 53.803 54.840 0.118 0.000 0.810 64 L CB 2.193 44.282 42.059 0.049 0.000 1.231 64 L HN 0.146 nan 8.230 nan 0.000 0.423 65 V N 4.370 124.363 119.914 0.131 0.000 2.427 65 V HA 0.004 4.123 4.120 -0.002 0.000 0.268 65 V C 1.011 177.133 176.094 0.045 0.000 1.046 65 V CA -0.094 62.248 62.300 0.070 0.000 0.970 65 V CB 1.293 33.065 31.823 -0.085 0.000 1.001 65 V HN 0.716 nan 8.190 nan 0.000 0.476 66 V N 2.189 122.146 119.914 0.071 0.000 3.307 66 V HA 0.333 4.452 4.120 -0.002 0.000 0.253 66 V C 0.696 176.814 176.094 0.039 0.000 1.149 66 V CA 0.853 63.179 62.300 0.043 0.000 1.112 66 V CB 0.181 32.030 31.823 0.044 0.000 0.777 66 V HN 0.828 nan 8.190 nan 0.000 0.464 67 S N 0.133 115.877 115.700 0.074 0.000 2.565 67 S HA 0.817 5.286 4.470 -0.002 0.000 0.269 67 S C -0.650 174.029 174.600 0.132 0.000 1.153 67 S CA 0.197 58.438 58.200 0.068 0.000 0.835 67 S CB 2.006 65.248 63.200 0.071 0.000 1.122 67 S HN 1.520 nan 8.310 nan 0.000 0.462 68 S N 0.125 115.886 115.700 0.101 0.000 2.615 68 S HA 0.947 5.416 4.470 -0.002 0.000 0.269 68 S C -0.881 173.864 174.600 0.242 0.000 1.161 68 S CA -0.222 58.119 58.200 0.234 0.000 0.817 68 S CB 1.073 64.382 63.200 0.182 0.000 1.131 68 S HN 2.361 nan 8.310 nan 0.000 0.467 69 S N -0.909 115.049 115.700 0.430 0.000 2.565 69 S HA 0.756 5.225 4.470 -0.002 0.000 0.274 69 S C -1.169 173.610 174.600 0.298 0.000 1.144 69 S CA -0.787 57.625 58.200 0.353 0.000 0.849 69 S CB 0.954 64.261 63.200 0.178 0.000 1.103 69 S HN 1.806 nan 8.310 nan 0.000 0.455 70 C N 1.484 120.815 119.300 0.051 0.000 2.888 70 C HA 0.840 5.299 4.460 -0.002 0.000 0.308 70 C C -1.910 172.723 174.990 -0.595 0.000 1.213 70 C CA -0.202 58.601 59.018 -0.357 0.000 1.461 70 C CB 1.130 28.298 27.740 -0.952 0.000 1.934 70 C HN 0.998 nan 8.230 nan 0.000 0.474 71 D N 1.760 121.724 120.400 -0.727 0.000 2.457 71 D HA 0.476 5.115 4.640 -0.002 0.000 0.240 71 D C -1.575 173.931 176.300 -1.323 0.000 1.041 71 D CA 0.061 53.583 54.000 -0.796 0.000 0.861 71 D CB 1.655 42.232 40.800 -0.371 0.000 1.394 71 D HN 0.588 nan 8.370 nan 0.000 0.473 72 Y N 0.946 120.738 120.300 -0.846 0.000 2.350 72 Y HA 0.272 4.820 4.550 -0.002 0.000 0.338 72 Y C 0.296 175.774 175.900 -0.702 0.000 0.961 72 Y CA -0.796 56.785 58.100 -0.866 0.000 1.100 72 Y CB 1.138 39.268 38.460 -0.550 0.000 1.179 72 Y HN 0.258 nan 8.280 nan 0.000 0.454 73 F N 0.477 120.426 119.950 -0.001 0.000 2.537 73 F HA 0.585 5.111 4.527 -0.002 0.000 0.277 73 F C 0.865 176.653 175.800 -0.019 0.000 1.013 73 F CA -0.291 57.701 58.000 -0.013 0.000 1.332 73 F CB 0.031 39.015 39.000 -0.027 0.000 1.108 73 F HN 0.407 nan 8.300 nan 0.000 0.679 74 A N 1.184 124.092 122.820 0.148 0.000 2.449 74 A HA 0.716 5.035 4.320 -0.002 0.000 0.302 74 A C -2.712 174.870 177.584 -0.003 0.000 1.048 74 A CA -1.499 50.570 52.037 0.054 0.000 0.708 74 A CB 0.812 19.856 19.000 0.072 0.000 1.274 74 A HN -0.089 nan 8.150 nan 0.000 0.410 75 P HA 0.585 nan 4.420 nan 0.000 0.276 75 P C -0.653 176.586 177.300 -0.102 0.000 1.261 75 P CA -0.266 62.715 63.100 -0.198 0.000 0.800 75 P CB 1.402 32.678 31.700 -0.705 0.000 1.066 76 V N -0.793 119.123 119.914 0.005 0.000 3.232 76 V HA 0.742 4.861 4.120 -0.002 0.000 0.303 76 V C -1.340 174.841 176.094 0.146 0.000 1.311 76 V CA -0.727 61.619 62.300 0.076 0.000 1.061 76 V CB 2.274 34.164 31.823 0.110 0.000 1.085 76 V HN 0.924 nan 8.190 nan 0.000 0.447 77 A N 2.013 124.910 122.820 0.129 0.000 2.488 77 A HA 0.753 5.072 4.320 -0.002 0.000 0.298 77 A C -1.034 176.625 177.584 0.126 0.000 1.044 77 A CA -0.541 51.590 52.037 0.157 0.000 0.693 77 A CB 1.125 20.233 19.000 0.181 0.000 1.272 77 A HN 1.292 nan 8.150 nan 0.000 0.402 78 F N 4.730 124.686 119.950 0.010 0.000 2.635 78 F HA 0.334 4.861 4.527 -0.001 0.000 0.379 78 F C -1.371 174.445 175.800 0.026 0.000 1.094 78 F CA -0.462 57.548 58.000 0.017 0.000 1.300 78 F CB 0.951 39.941 39.000 -0.016 0.000 1.035 78 F HN 0.357 nan 8.300 nan 0.000 0.581 79 P HA 0.064 nan 4.420 nan 0.000 0.254 79 P C -0.812 176.281 177.300 -0.344 0.000 1.620 79 P CA 0.031 62.517 63.100 -1.022 0.000 1.050 79 P CB 0.172 31.207 31.700 -1.109 0.000 1.539 80 Q N 1.015 120.715 119.800 -0.167 0.000 2.479 80 Q HA 0.093 4.432 4.340 -0.002 0.000 0.267 80 Q C 0.188 176.149 176.000 -0.065 0.000 1.071 80 Q CA 0.442 56.197 55.803 -0.082 0.000 0.935 80 Q CB 0.508 29.230 28.738 -0.027 0.000 1.295 80 Q HN 0.205 nan 8.270 nan 0.000 0.476 81 R N 0.702 121.173 120.500 -0.049 0.000 2.229 81 R HA 0.551 4.890 4.340 -0.002 0.000 0.328 81 R C -0.089 176.186 176.300 -0.041 0.000 1.009 81 R CA -0.259 55.816 56.100 -0.041 0.000 0.864 81 R CB 0.306 30.588 30.300 -0.031 0.000 1.085 81 R HN 0.460 nan 8.270 nan 0.000 0.453 82 I N 0.978 121.500 120.570 -0.079 0.000 2.648 82 I HA 0.580 4.749 4.170 -0.002 0.000 0.304 82 I C 0.046 176.114 176.117 -0.081 0.000 1.009 82 I CA -1.018 60.216 61.300 -0.110 0.000 1.114 82 I CB 1.603 39.430 38.000 -0.289 0.000 1.293 82 I HN 0.891 nan 8.210 nan 0.000 0.449 83 E N 4.925 125.133 120.200 0.012 0.000 2.383 83 E HA 0.722 5.071 4.350 -0.002 0.000 0.275 83 E C -1.806 174.900 176.600 0.177 0.000 0.918 83 E CA -0.861 55.584 56.400 0.076 0.000 0.764 83 E CB 2.115 31.888 29.700 0.121 0.000 1.252 83 E HN 0.552 nan 8.360 nan 0.000 0.449 84 M N 2.082 121.761 119.600 0.131 0.000 2.129 84 M HA 0.373 4.852 4.480 -0.002 0.000 0.348 84 M C 0.284 176.553 176.300 -0.051 0.000 1.116 84 M CA -0.424 54.923 55.300 0.079 0.000 1.022 84 M CB 0.908 33.532 32.600 0.040 0.000 1.599 84 M HN 0.781 nan 8.290 nan 0.000 0.449 85 G N 2.925 111.610 108.800 -0.191 0.000 2.467 85 G HA2 0.525 4.484 3.960 -0.002 0.000 0.257 85 G HA3 0.525 4.484 3.960 -0.002 0.000 0.257 85 G C -1.217 173.357 174.900 -0.544 0.000 1.227 85 G CA -0.295 44.278 45.100 -0.878 0.000 0.835 85 G HN 0.639 nan 8.290 nan 0.000 0.556 86 L N 0.771 121.793 121.223 -0.334 0.000 2.445 86 L HA 0.877 5.216 4.340 -0.002 0.000 0.262 86 L C -0.455 176.446 176.870 0.051 0.000 0.974 86 L CA -0.906 53.897 54.840 -0.061 0.000 0.822 86 L CB 2.238 44.258 42.059 -0.064 0.000 1.339 86 L HN 0.729 nan 8.230 nan 0.000 0.409 87 R N 2.661 123.209 120.500 0.080 0.000 2.710 87 R HA 0.809 5.148 4.340 -0.002 0.000 0.270 87 R C -2.034 174.239 176.300 -0.046 0.000 1.021 87 R CA -0.711 55.381 56.100 -0.014 0.000 0.889 87 R CB 2.223 32.477 30.300 -0.075 0.000 1.243 87 R HN 0.490 nan 8.270 nan 0.000 0.464 88 V N 2.974 122.828 119.914 -0.099 0.000 2.435 88 V HA 0.494 4.613 4.120 -0.002 0.000 0.290 88 V C 0.535 176.550 176.094 -0.132 0.000 1.030 88 V CA 0.144 62.352 62.300 -0.153 0.000 0.881 88 V CB 1.264 32.974 31.823 -0.188 0.000 0.983 88 V HN 1.036 nan 8.190 nan 0.000 0.445 89 A N 5.661 128.397 122.820 -0.140 0.000 1.919 89 A HA 0.372 4.691 4.320 -0.002 0.000 0.211 89 A C 0.934 178.461 177.584 -0.096 0.000 1.310 89 A CA 0.576 52.550 52.037 -0.105 0.000 0.651 89 A CB 0.160 19.108 19.000 -0.087 0.000 0.996 89 A HN 0.860 nan 8.150 nan 0.000 0.479 90 R N -2.205 118.231 120.500 -0.107 0.000 2.867 90 R HA 0.779 5.118 4.340 -0.002 0.000 0.268 90 R C -1.344 174.894 176.300 -0.103 0.000 1.014 90 R CA -0.649 55.400 56.100 -0.085 0.000 0.946 90 R CB 1.193 31.458 30.300 -0.058 0.000 1.208 90 R HN 0.329 nan 8.270 nan 0.000 0.477 91 L N 1.096 122.276 121.223 -0.072 0.000 2.490 91 L HA 0.556 4.895 4.340 -0.002 0.000 0.261 91 L C -0.173 176.679 176.870 -0.029 0.000 1.232 91 L CA 0.035 54.837 54.840 -0.063 0.000 0.892 91 L CB 1.361 43.378 42.059 -0.070 0.000 1.085 91 L HN 0.916 nan 8.230 nan 0.000 0.491 92 G N 1.593 110.385 108.800 -0.013 0.000 2.467 92 G HA2 -0.027 3.932 3.960 -0.002 0.000 0.243 92 G HA3 -0.027 3.932 3.960 -0.002 0.000 0.243 92 G C 0.523 175.433 174.900 0.017 0.000 1.521 92 G CA 0.400 45.502 45.100 0.004 0.000 1.055 92 G HN 0.554 nan 8.290 nan 0.000 0.553 93 N N -1.089 117.628 118.700 0.028 0.000 2.428 93 N HA -0.067 4.672 4.740 -0.002 0.000 0.181 93 N C 2.080 177.624 175.510 0.056 0.000 1.028 93 N CA 1.338 54.405 53.050 0.029 0.000 0.877 93 N CB 0.220 38.721 38.487 0.022 0.000 1.064 93 N HN 0.397 nan 8.380 nan 0.000 0.434 94 S N -0.924 114.828 115.700 0.086 0.000 2.629 94 S HA 0.251 4.720 4.470 -0.002 0.000 0.236 94 S C 0.317 175.046 174.600 0.215 0.000 1.010 94 S CA -0.531 57.757 58.200 0.147 0.000 0.981 94 S CB 0.156 63.421 63.200 0.108 0.000 0.919 94 S HN 0.235 nan 8.310 nan 0.000 0.514 95 S N -0.013 115.787 115.700 0.165 0.000 2.651 95 S HA 0.863 5.332 4.470 -0.002 0.000 0.279 95 S C -1.175 173.483 174.600 0.097 0.000 1.148 95 S CA -0.479 57.797 58.200 0.127 0.000 0.837 95 S CB 1.793 65.027 63.200 0.057 0.000 1.138 95 S HN 0.949 nan 8.310 nan 0.000 0.478 96 V N 0.941 120.865 119.914 0.017 0.000 3.167 96 V HA 0.682 4.801 4.120 -0.002 0.000 0.293 96 V C -2.145 173.775 176.094 -0.291 0.000 1.379 96 V CA -0.328 61.888 62.300 -0.139 0.000 1.019 96 V CB 2.048 33.767 31.823 -0.174 0.000 1.115 96 V HN 1.259 nan 8.190 nan 0.000 0.442 97 Q N 4.274 123.860 119.800 -0.356 0.000 2.310 97 Q HA 0.622 4.961 4.340 -0.002 0.000 0.270 97 Q C -2.231 173.538 176.000 -0.385 0.000 1.025 97 Q CA -0.558 55.067 55.803 -0.297 0.000 0.772 97 Q CB 1.855 30.514 28.738 -0.130 0.000 1.253 97 Q HN 0.729 nan 8.270 nan 0.000 0.450 98 Y N 1.160 121.283 120.300 -0.296 0.000 2.419 98 Y HA 0.455 5.003 4.550 -0.002 0.000 0.328 98 Y C 0.066 175.823 175.900 -0.238 0.000 1.162 98 Y CA -0.818 57.089 58.100 -0.322 0.000 1.174 98 Y CB 1.533 39.649 38.460 -0.574 0.000 1.228 98 Y HN 0.503 nan 8.280 nan 0.000 0.473 99 E N 3.122 123.330 120.200 0.014 0.000 2.191 99 E HA 0.420 4.769 4.350 -0.002 0.000 0.263 99 E C -1.323 175.313 176.600 0.061 0.000 0.881 99 E CA -0.545 55.874 56.400 0.031 0.000 0.757 99 E CB 2.282 32.014 29.700 0.054 0.000 1.147 99 E HN 0.372 nan 8.360 nan 0.000 0.414 100 L N 1.151 122.263 121.223 -0.185 0.000 2.341 100 L HA 0.812 5.151 4.340 -0.002 0.000 0.267 100 L C -0.219 176.363 176.870 -0.479 0.000 1.009 100 L CA -0.912 53.664 54.840 -0.440 0.000 0.819 100 L CB 1.614 43.081 42.059 -0.988 0.000 1.323 100 L HN 0.606 nan 8.230 nan 0.000 0.425 101 A N 2.320 124.773 122.820 -0.611 0.000 2.549 101 A HA 0.716 5.035 4.320 -0.002 0.000 0.297 101 A C -1.631 175.707 177.584 -0.410 0.000 1.061 101 A CA -0.479 51.249 52.037 -0.514 0.000 0.690 101 A CB 1.914 20.493 19.000 -0.701 0.000 1.287 101 A HN 0.644 nan 8.150 nan 0.000 0.402 102 L N 1.621 122.678 121.223 -0.275 0.000 2.272 102 L HA 0.770 5.109 4.340 -0.002 0.000 0.289 102 L C -1.691 174.977 176.870 -0.336 0.000 1.032 102 L CA -0.423 54.338 54.840 -0.132 0.000 0.810 102 L CB 0.430 42.575 42.059 0.144 0.000 1.205 102 L HN 0.629 nan 8.230 nan 0.000 0.422 103 F N 4.917 124.900 119.950 0.054 0.000 2.495 103 F HA 0.420 4.947 4.527 -0.001 0.000 0.327 103 F C -0.061 175.753 175.800 0.023 0.000 1.103 103 F CA -0.586 57.451 58.000 0.061 0.000 0.949 103 F CB 1.798 40.847 39.000 0.081 0.000 1.142 103 F HN 0.289 nan 8.300 nan 0.000 0.457 104 L N 3.001 124.340 121.223 0.193 0.000 2.349 104 L HA 0.256 4.595 4.340 -0.002 0.000 0.275 104 L C 0.244 177.173 176.870 0.098 0.000 1.115 104 L CA -0.370 54.532 54.840 0.104 0.000 0.820 104 L CB 0.767 42.873 42.059 0.079 0.000 1.135 104 L HN 0.631 nan 8.230 nan 0.000 0.445 105 E N 3.084 123.311 120.200 0.044 0.000 2.417 105 E HA 0.091 4.440 4.350 -0.002 0.000 0.261 105 E C 0.695 177.296 176.600 0.002 0.000 1.000 105 E CA 0.892 57.298 56.400 0.009 0.000 0.919 105 E CB 0.375 30.067 29.700 -0.013 0.000 0.955 105 E HN 0.889 nan 8.360 nan 0.000 0.455 106 G N 3.419 112.207 108.800 -0.020 0.000 2.225 106 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.264 106 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.264 106 G C -0.221 174.680 174.900 0.001 0.000 1.060 106 G CA -0.185 44.900 45.100 -0.026 0.000 0.833 106 G HN 0.403 nan 8.290 nan 0.000 0.498 107 Q N -1.377 118.443 119.800 0.033 0.000 2.375 107 Q HA 0.480 4.819 4.340 -0.002 0.000 0.271 107 Q C 0.960 177.020 176.000 0.100 0.000 1.074 107 Q CA -0.978 54.870 55.803 0.076 0.000 0.808 107 Q CB 1.717 30.524 28.738 0.116 0.000 1.327 107 Q HN 0.303 nan 8.270 nan 0.000 0.441 108 R N 0.725 121.276 120.500 0.085 0.000 2.119 108 R HA 0.015 4.354 4.340 -0.002 0.000 0.222 108 R C -0.112 176.338 176.300 0.249 0.000 1.088 108 R CA 0.848 57.000 56.100 0.087 0.000 0.984 108 R CB 0.569 30.896 30.300 0.045 0.000 0.884 108 R HN 0.586 nan 8.270 nan 0.000 0.447 109 E N 0.195 120.535 120.200 0.234 0.000 2.259 109 E HA 0.270 4.619 4.350 -0.002 0.000 0.281 109 E C -1.025 175.722 176.600 0.245 0.000 1.027 109 E CA -0.537 55.998 56.400 0.225 0.000 0.838 109 E CB 1.555 31.309 29.700 0.090 0.000 1.066 109 E HN 0.265 nan 8.360 nan 0.000 0.401 110 A N 2.666 125.542 122.820 0.092 0.000 2.498 110 A HA -0.028 4.291 4.320 -0.002 0.000 0.239 110 A C 0.795 178.405 177.584 0.043 0.000 1.068 110 A CA -0.334 51.497 52.037 -0.343 0.000 0.766 110 A CB 0.335 19.098 19.000 -0.395 0.000 1.003 110 A HN 0.953 nan 8.150 nan 0.000 0.497 111 C N 1.300 120.608 119.300 0.013 0.000 2.527 111 C HA 0.531 4.990 4.460 -0.002 0.000 0.280 111 C C 1.440 176.481 174.990 0.085 0.000 1.353 111 C CA 0.933 60.036 59.018 0.141 0.000 1.749 111 C CB -1.174 26.637 27.740 0.118 0.000 2.088 111 C HN 1.035 nan 8.230 nan 0.000 0.508 112 A N -0.553 122.234 122.820 -0.054 0.000 2.602 112 A HA 0.863 5.182 4.320 -0.002 0.000 0.290 112 A C -1.552 175.934 177.584 -0.163 0.000 1.114 112 A CA 0.206 51.985 52.037 -0.430 0.000 0.683 112 A CB 0.767 19.391 19.000 -0.626 0.000 1.281 112 A HN 0.709 nan 8.150 nan 0.000 0.416 113 A N -0.507 122.178 122.820 -0.227 0.000 2.547 113 A HA 0.912 5.231 4.320 -0.002 0.000 0.297 113 A C -0.249 177.325 177.584 -0.016 0.000 1.056 113 A CA 0.122 52.160 52.037 0.001 0.000 0.688 113 A CB 1.384 20.515 19.000 0.217 0.000 1.282 113 A HN 2.489 nan 8.150 nan 0.000 0.400 114 G N 0.564 109.355 108.800 -0.015 0.000 2.649 114 G HA2 0.753 4.712 3.960 -0.002 0.000 0.290 114 G HA3 0.753 4.712 3.960 -0.002 0.000 0.290 114 G C -1.145 173.727 174.900 -0.046 0.000 1.426 114 G CA -0.705 44.435 45.100 0.068 0.000 0.794 114 G HN 1.159 nan 8.290 nan 0.000 0.483 115 R N -1.375 119.202 120.500 0.128 0.000 2.837 115 R HA 0.877 5.216 4.340 -0.002 0.000 0.271 115 R C -1.362 175.139 176.300 0.334 0.000 0.993 115 R CA -0.896 55.277 56.100 0.121 0.000 0.931 115 R CB 2.227 32.578 30.300 0.085 0.000 1.206 115 R HN 1.000 nan 8.270 nan 0.000 0.474 116 F N -1.555 118.466 119.950 0.120 0.000 2.713 116 F HA 0.650 5.176 4.527 -0.002 0.000 0.311 116 F C -2.079 173.821 175.800 0.166 0.000 1.141 116 F CA -1.199 56.879 58.000 0.130 0.000 0.939 116 F CB 1.486 40.560 39.000 0.125 0.000 1.325 116 F HN 0.201 nan 8.300 nan 0.000 0.453 117 V N 2.133 122.225 119.914 0.297 0.000 2.444 117 V HA 0.371 4.490 4.120 -0.002 0.000 0.294 117 V C -0.835 175.364 176.094 0.176 0.000 1.022 117 V CA -0.445 61.934 62.300 0.133 0.000 0.850 117 V CB 1.354 33.230 31.823 0.088 0.000 0.992 117 V HN 0.913 nan 8.190 nan 0.000 0.426 118 H N 2.436 121.577 119.070 0.119 0.000 2.502 118 H HA 0.645 5.199 4.556 -0.002 0.000 0.327 118 H C -0.665 174.525 175.328 -0.230 0.000 1.099 118 H CA -0.525 55.484 56.048 -0.065 0.000 1.323 118 H CB 1.898 31.558 29.762 -0.171 0.000 1.450 118 H HN 0.435 nan 8.280 nan 0.000 0.502 119 V N 5.424 125.278 119.914 -0.099 0.000 2.409 119 V HA 0.166 4.285 4.120 -0.002 0.000 0.291 119 V C -0.696 175.268 176.094 -0.217 0.000 1.020 119 V CA -0.606 61.636 62.300 -0.096 0.000 0.848 119 V CB 0.825 32.651 31.823 0.006 0.000 0.990 119 V HN 0.577 nan 8.190 nan 0.000 0.430 120 F N 4.877 124.863 119.950 0.060 0.000 2.410 120 F HA 0.647 5.173 4.527 -0.002 0.000 0.348 120 F C 0.384 176.199 175.800 0.026 0.000 1.106 120 F CA -0.343 57.672 58.000 0.024 0.000 1.163 120 F CB 1.644 40.644 39.000 0.000 0.000 1.129 120 F HN 0.406 nan 8.300 nan 0.000 0.516 121 V N -0.299 119.722 119.914 0.180 0.000 3.102 121 V HA 0.528 4.647 4.120 -0.002 0.000 0.312 121 V C -0.538 175.612 176.094 0.094 0.000 1.135 121 V CA -1.091 61.274 62.300 0.109 0.000 1.022 121 V CB 1.834 33.699 31.823 0.069 0.000 1.056 121 V HN 0.692 nan 8.190 nan 0.000 0.436 122 E N 1.352 121.592 120.200 0.066 0.000 2.360 122 E HA 0.181 4.530 4.350 -0.002 0.000 0.269 122 E C 0.847 177.475 176.600 0.046 0.000 1.022 122 E CA 0.001 56.431 56.400 0.051 0.000 0.887 122 E CB 1.274 30.997 29.700 0.038 0.000 0.990 122 E HN 0.783 nan 8.360 nan 0.000 0.426 123 R N 2.654 123.180 120.500 0.043 0.000 2.082 123 R HA -0.198 4.141 4.340 -0.002 0.000 0.234 123 R C 2.400 178.718 176.300 0.031 0.000 1.136 123 R CA 2.098 58.221 56.100 0.039 0.000 0.935 123 R CB 0.096 30.417 30.300 0.035 0.000 0.842 123 R HN 0.271 nan 8.270 nan 0.000 0.430 124 R N -0.444 120.071 120.500 0.026 0.000 2.073 124 R HA -0.066 4.273 4.340 -0.002 0.000 0.234 124 R C 2.476 178.789 176.300 0.020 0.000 1.134 124 R CA 1.652 57.764 56.100 0.021 0.000 0.952 124 R CB -1.067 29.244 30.300 0.018 0.000 0.850 124 R HN 0.697 nan 8.270 nan 0.000 0.433 125 S N 0.633 116.346 115.700 0.022 0.000 2.496 125 S HA -0.071 4.398 4.470 -0.002 0.000 0.224 125 S C 1.302 175.917 174.600 0.024 0.000 0.996 125 S CA 0.913 59.126 58.200 0.022 0.000 0.927 125 S CB -0.091 63.122 63.200 0.021 0.000 0.774 125 S HN 0.736 nan 8.310 nan 0.000 0.524 126 S N 0.038 115.755 115.700 0.029 0.000 3.420 126 S HA -0.206 4.263 4.470 -0.002 0.000 0.367 126 S C 0.056 174.676 174.600 0.034 0.000 1.063 126 S CA 0.761 58.980 58.200 0.033 0.000 1.073 126 S CB -2.349 60.867 63.200 0.027 0.000 0.905 126 S HN 0.648 nan 8.310 nan 0.000 0.485 127 R N 1.160 121.681 120.500 0.035 0.000 2.368 127 R HA 0.652 4.991 4.340 -0.002 0.000 0.302 127 R C -2.492 173.836 176.300 0.046 0.000 1.002 127 R CA -1.493 54.627 56.100 0.035 0.000 0.929 127 R CB 0.542 30.859 30.300 0.028 0.000 1.073 127 R HN 0.460 nan 8.270 nan 0.000 0.464 128 P HA -0.009 nan 4.420 nan 0.000 0.267 128 P C -0.550 176.788 177.300 0.064 0.000 1.195 128 P CA 0.134 63.273 63.100 0.065 0.000 0.773 128 P CB 0.412 32.146 31.700 0.056 0.000 0.837 129 V N -1.390 118.575 119.914 0.085 0.000 3.130 129 V HA 0.866 4.985 4.120 -0.002 0.000 0.310 129 V C -0.503 175.629 176.094 0.064 0.000 1.158 129 V CA -1.498 60.840 62.300 0.063 0.000 1.029 129 V CB 1.594 33.451 31.823 0.056 0.000 1.057 129 V HN 0.616 nan 8.190 nan 0.000 0.436 130 A N 2.643 125.482 122.820 0.032 0.000 2.483 130 A HA 0.584 4.903 4.320 -0.002 0.000 0.238 130 A C 0.193 177.767 177.584 -0.017 0.000 1.070 130 A CA -0.260 51.786 52.037 0.014 0.000 0.770 130 A CB -0.421 18.578 19.000 -0.001 0.000 1.008 130 A HN 0.988 nan 8.150 nan 0.000 0.497 131 I N 3.142 123.681 120.570 -0.051 0.000 2.587 131 I HA 0.106 4.275 4.170 -0.002 0.000 0.284 131 I C -1.852 174.177 176.117 -0.147 0.000 1.134 131 I CA -1.163 60.030 61.300 -0.179 0.000 1.410 131 I CB 0.207 38.070 38.000 -0.228 0.000 1.392 131 I HN 0.422 nan 8.210 nan 0.000 0.545 132 P HA -0.073 nan 4.420 nan 0.000 0.265 132 P C 0.378 177.615 177.300 -0.106 0.000 1.187 132 P CA -0.072 62.962 63.100 -0.111 0.000 0.766 132 P CB 0.572 32.204 31.700 -0.112 0.000 0.820 133 Q N 2.647 122.405 119.800 -0.071 0.000 2.096 133 Q HA -0.272 4.067 4.340 -0.002 0.000 0.208 133 Q C 1.654 177.618 176.000 -0.060 0.000 0.993 133 Q CA 2.115 57.884 55.803 -0.057 0.000 0.862 133 Q CB -0.704 28.010 28.738 -0.040 0.000 0.915 133 Q HN 0.450 nan 8.270 nan 0.000 0.416 134 E N -1.062 119.101 120.200 -0.062 0.000 2.048 134 E HA -0.206 4.143 4.350 -0.002 0.000 0.202 134 E C 2.003 178.563 176.600 -0.067 0.000 1.021 134 E CA 1.984 58.348 56.400 -0.059 0.000 0.825 134 E CB -0.534 29.129 29.700 -0.061 0.000 0.756 134 E HN 0.221 nan 8.360 nan 0.000 0.454 135 L N -0.084 121.078 121.223 -0.103 0.000 1.994 135 L HA -0.138 4.201 4.340 -0.002 0.000 0.208 135 L C 2.670 179.484 176.870 -0.094 0.000 1.071 135 L CA 2.221 56.988 54.840 -0.122 0.000 0.745 135 L CB -0.923 40.979 42.059 -0.262 0.000 0.892 135 L HN 0.298 nan 8.230 nan 0.000 0.431 136 R N -0.120 120.309 120.500 -0.119 0.000 2.103 136 R HA -0.216 4.123 4.340 -0.002 0.000 0.242 136 R C 2.119 178.398 176.300 -0.036 0.000 1.142 136 R CA 2.486 58.537 56.100 -0.081 0.000 0.960 136 R CB -0.796 29.456 30.300 -0.079 0.000 0.858 136 R HN 0.735 nan 8.270 nan 0.000 0.439 137 D N -0.398 119.984 120.400 -0.029 0.000 2.084 137 D HA -0.029 4.610 4.640 -0.002 0.000 0.196 137 D C 1.921 178.236 176.300 0.025 0.000 0.985 137 D CA 1.380 55.376 54.000 -0.007 0.000 0.826 137 D CB -0.694 40.098 40.800 -0.013 0.000 0.978 137 D HN 0.492 nan 8.370 nan 0.000 0.456 138 A N -0.164 122.678 122.820 0.036 0.000 1.884 138 A HA -0.037 4.282 4.320 -0.002 0.000 0.219 138 A C 2.696 180.416 177.584 0.227 0.000 1.197 138 A CA 2.656 54.770 52.037 0.129 0.000 0.637 138 A CB -1.058 17.989 19.000 0.077 0.000 0.827 138 A HN 0.609 nan 8.150 nan 0.000 0.450 139 L N -0.989 120.318 121.223 0.140 0.000 1.989 139 L HA -0.193 4.146 4.340 -0.002 0.000 0.211 139 L C 3.273 180.147 176.870 0.007 0.000 1.071 139 L CA 1.998 56.881 54.840 0.071 0.000 0.749 139 L CB -2.172 39.896 42.059 0.016 0.000 0.890 139 L HN 0.755 nan 8.230 nan 0.000 0.431 140 A N -0.863 121.959 122.820 0.003 0.000 1.948 140 A HA -0.189 4.130 4.320 -0.002 0.000 0.220 140 A C 2.530 180.114 177.584 -0.000 0.000 1.177 140 A CA 1.982 54.012 52.037 -0.011 0.000 0.636 140 A CB -0.929 18.066 19.000 -0.009 0.000 0.815 140 A HN 0.659 nan 8.150 nan 0.000 0.449 141 A N -0.689 122.151 122.820 0.033 0.000 2.131 141 A HA 0.015 4.334 4.320 -0.002 0.000 0.220 141 A C 1.847 179.444 177.584 0.022 0.000 1.158 141 A CA 1.372 53.437 52.037 0.047 0.000 0.665 141 A CB -0.473 18.586 19.000 0.098 0.000 0.795 141 A HN 0.501 nan 8.150 nan 0.000 0.460 142 L N -0.619 120.588 121.223 -0.027 0.000 2.607 142 L HA 0.069 4.408 4.340 -0.002 0.000 0.228 142 L C 0.368 177.196 176.870 -0.071 0.000 1.123 142 L CA -0.173 54.617 54.840 -0.085 0.000 0.890 142 L CB -0.198 41.731 42.059 -0.217 0.000 1.103 142 L HN 0.456 nan 8.230 nan 0.000 0.468 143 Q N 0.858 120.626 119.800 -0.054 0.000 2.314 143 Q HA 0.136 4.475 4.340 -0.002 0.000 0.258 143 Q C 0.650 176.623 176.000 -0.045 0.000 0.954 143 Q CA -0.121 55.648 55.803 -0.057 0.000 0.890 143 Q CB 1.705 30.412 28.738 -0.051 0.000 1.210 143 Q HN 0.205 nan 8.270 nan 0.000 0.410 144 S N 0.000 115.666 115.700 -0.056 0.000 2.498 144 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 144 S CA 0.000 58.170 58.200 -0.050 0.000 1.107 144 S CB 0.000 63.160 63.200 -0.067 0.000 0.593 144 S HN 0.000 nan 8.310 nan 0.000 0.517