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 2g7s_1_A DATA FIRST_RESID 3 DATA SEQUENCE NPQSKADDIL QCARTLIIRG GYNSFSYADI SQVVGIRNAS IHHHFPSKSD DATA SEQUENCE LVCKLVSQYR QEAEAGIAEL EKNISDPLEQ LRAYIGYWEG CIADATHPFC DATA SEQUENCE VCALLASEIP VLPETVVLEV RAHFRSLSDW LTAVLERGIA QGRLVLTGTA DATA SEQUENCE RANAEIFXAT VHGAXLSARA HGDAATFGAI TRPXLERITA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.530 175.510 0.033 0.000 1.280 3 N CA 0.000 53.067 53.050 0.028 0.000 0.885 3 N CB 0.000 38.500 38.487 0.022 0.000 1.341 4 P HA -0.256 nan 4.420 nan 0.000 0.215 4 P C 1.333 178.633 177.300 0.000 0.000 1.163 4 P CA 1.963 65.136 63.100 0.121 0.000 0.894 4 P CB 0.185 31.980 31.700 0.159 0.000 0.791 5 Q N 0.395 120.196 119.800 0.000 0.000 2.112 5 Q HA -0.182 4.130 4.340 -0.047 0.000 0.206 5 Q C 2.145 178.117 176.000 -0.048 0.000 0.987 5 Q CA 2.648 58.436 55.803 -0.025 0.000 0.858 5 Q CB -1.187 27.548 28.738 -0.006 0.000 0.905 5 Q HN 0.320 nan 8.270 nan 0.000 0.420 6 S N -0.858 114.819 115.700 -0.039 0.000 2.402 6 S HA -0.093 4.349 4.470 -0.047 0.000 0.229 6 S C 1.763 176.321 174.600 -0.070 0.000 1.021 6 S CA 0.820 58.997 58.200 -0.039 0.000 0.974 6 S CB -0.197 62.989 63.200 -0.022 0.000 0.800 6 S HN 0.194 nan 8.310 nan 0.000 0.484 7 K N 1.947 122.274 120.400 -0.121 0.000 2.062 7 K HA 0.276 4.568 4.320 -0.047 0.000 0.205 7 K C 2.520 178.968 176.600 -0.254 0.000 1.051 7 K CA 1.275 57.450 56.287 -0.187 0.000 0.941 7 K CB -1.265 31.098 32.500 -0.229 0.000 0.719 7 K HN 0.487 nan 8.250 nan 0.000 0.440 8 A N 2.022 124.641 122.820 -0.336 0.000 1.902 8 A HA -0.193 4.099 4.320 -0.047 0.000 0.217 8 A C 1.769 179.383 177.584 0.051 0.000 1.181 8 A CA 1.986 53.937 52.037 -0.143 0.000 0.623 8 A CB -0.463 18.448 19.000 -0.148 0.000 0.818 8 A HN 0.214 nan 8.150 nan 0.000 0.443 9 D N 0.251 120.651 120.400 -0.000 0.000 2.117 9 D HA -0.124 4.488 4.640 -0.047 0.000 0.197 9 D C 1.340 177.638 176.300 -0.003 0.000 0.987 9 D CA 1.439 55.449 54.000 0.017 0.000 0.829 9 D CB -0.438 40.363 40.800 0.002 0.000 0.961 9 D HN 0.386 nan 8.370 nan 0.000 0.460 10 D N 0.261 120.645 120.400 -0.027 0.000 2.117 10 D HA -0.078 4.534 4.640 -0.047 0.000 0.197 10 D C 2.293 178.565 176.300 -0.045 0.000 0.987 10 D CA 0.369 54.348 54.000 -0.034 0.000 0.829 10 D CB -0.256 40.519 40.800 -0.041 0.000 0.961 10 D HN 0.273 nan 8.370 nan 0.000 0.460 11 I N 0.402 120.949 120.570 -0.038 0.000 2.179 11 I HA -0.232 3.910 4.170 -0.047 0.000 0.242 11 I C 2.377 178.415 176.117 -0.133 0.000 1.088 11 I CA 0.729 61.986 61.300 -0.071 0.000 1.357 11 I CB -0.128 37.877 38.000 0.008 0.000 1.051 11 I HN -0.026 nan 8.210 nan 0.000 0.409 12 L N -0.174 120.998 121.223 -0.086 0.000 2.093 12 L HA -0.213 4.099 4.340 -0.047 0.000 0.208 12 L C 2.572 179.380 176.870 -0.104 0.000 1.085 12 L CA 0.993 55.754 54.840 -0.132 0.000 0.755 12 L CB -0.448 41.592 42.059 -0.032 0.000 0.904 12 L HN 0.269 nan 8.230 nan 0.000 0.435 13 Q N -1.225 118.542 119.800 -0.055 0.000 2.245 13 Q HA -0.133 4.178 4.340 -0.047 0.000 0.201 13 Q C 2.302 178.269 176.000 -0.055 0.000 0.955 13 Q CA 1.145 56.933 55.803 -0.025 0.000 0.870 13 Q CB -1.133 27.607 28.738 0.004 0.000 0.945 13 Q HN 0.517 nan 8.270 nan 0.000 0.461 14 C N 0.434 119.678 119.300 -0.093 0.000 2.453 14 C HA 0.015 4.447 4.460 -0.047 0.000 0.277 14 C C 2.694 177.538 174.990 -0.243 0.000 1.262 14 C CA 1.182 60.124 59.018 -0.127 0.000 1.718 14 C CB -1.050 26.623 27.740 -0.111 0.000 2.031 14 C HN 0.540 nan 8.230 nan 0.000 0.480 15 A N 0.318 122.945 122.820 -0.320 0.000 1.933 15 A HA -0.172 4.120 4.320 -0.047 0.000 0.218 15 A C 2.394 179.653 177.584 -0.541 0.000 1.175 15 A CA 1.766 53.453 52.037 -0.585 0.000 0.628 15 A CB -0.794 17.919 19.000 -0.478 0.000 0.814 15 A HN 0.765 nan 8.150 nan 0.000 0.444 16 R N -0.809 119.497 120.500 -0.323 0.000 2.073 16 R HA -0.117 4.195 4.340 -0.047 0.000 0.234 16 R C 2.133 178.230 176.300 -0.338 0.000 1.134 16 R CA 2.029 57.949 56.100 -0.300 0.000 0.952 16 R CB -0.565 29.617 30.300 -0.197 0.000 0.850 16 R HN 0.482 nan 8.270 nan 0.000 0.433 17 T N 1.571 116.004 114.554 -0.202 0.000 2.746 17 T HA -0.094 4.227 4.350 -0.047 0.000 0.267 17 T C 1.781 176.378 174.700 -0.173 0.000 1.039 17 T CA 1.298 63.339 62.100 -0.098 0.000 1.142 17 T CB -0.090 68.804 68.868 0.043 0.000 0.866 17 T HN 0.182 nan 8.240 nan 0.000 0.444 18 L N 0.131 121.182 121.223 -0.288 0.000 2.056 18 L HA 0.054 4.366 4.340 -0.047 0.000 0.207 18 L C 2.460 179.156 176.870 -0.290 0.000 1.078 18 L CA 1.068 55.726 54.840 -0.303 0.000 0.749 18 L CB -0.488 41.299 42.059 -0.453 0.000 0.901 18 L HN 0.215 nan 8.230 nan 0.000 0.433 19 I N 0.036 120.349 120.570 -0.427 0.000 2.394 19 I HA -0.270 3.872 4.170 -0.047 0.000 0.251 19 I C 2.280 178.304 176.117 -0.155 0.000 1.136 19 I CA 1.192 62.357 61.300 -0.225 0.000 1.425 19 I CB 0.162 38.029 38.000 -0.222 0.000 1.079 19 I HN 0.169 nan 8.210 nan 0.000 0.425 20 I N 0.194 120.648 120.570 -0.194 0.000 2.614 20 I HA -0.234 3.908 4.170 -0.047 0.000 0.258 20 I C 2.434 178.481 176.117 -0.116 0.000 1.189 20 I CA 0.803 62.016 61.300 -0.144 0.000 1.462 20 I CB -0.331 37.580 38.000 -0.148 0.000 1.092 20 I HN 0.165 nan 8.210 nan 0.000 0.442 21 R N 0.414 120.856 120.500 -0.096 0.000 2.066 21 R HA -0.013 4.299 4.340 -0.047 0.000 0.232 21 R C 1.732 177.976 176.300 -0.094 0.000 1.131 21 R CA 1.479 57.535 56.100 -0.073 0.000 0.955 21 R CB -0.274 30.001 30.300 -0.041 0.000 0.851 21 R HN 0.418 nan 8.270 nan 0.000 0.432 22 G N -1.066 107.693 108.800 -0.069 0.000 4.162 22 G HA2 0.380 4.312 3.960 -0.047 0.000 0.252 22 G HA3 0.380 4.312 3.960 -0.047 0.000 0.252 22 G C 0.149 175.042 174.900 -0.012 0.000 1.064 22 G CA 0.098 45.169 45.100 -0.047 0.000 0.850 22 G HN 0.595 nan 8.290 nan 0.000 0.454 23 G N -0.296 108.505 108.800 0.002 0.000 2.725 23 G HA2 -0.240 3.692 3.960 -0.047 0.000 0.220 23 G HA3 -0.240 3.692 3.960 -0.047 0.000 0.220 23 G C 0.448 175.468 174.900 0.201 0.000 1.357 23 G CA 0.208 45.349 45.100 0.068 0.000 0.866 23 G HN 0.676 nan 8.290 nan 0.000 0.548 24 Y N 1.176 121.517 120.300 0.069 0.000 2.165 24 Y HA -0.066 4.455 4.550 -0.047 0.000 0.286 24 Y C 2.594 178.449 175.900 -0.075 0.000 1.155 24 Y CA 2.638 60.781 58.100 0.072 0.000 1.164 24 Y CB 0.069 38.530 38.460 0.002 0.000 0.978 24 Y HN 0.444 nan 8.280 nan 0.000 0.513 25 N N -0.566 118.162 118.700 0.047 0.000 2.270 25 N HA -0.006 4.706 4.740 -0.047 0.000 0.198 25 N C 1.259 176.711 175.510 -0.097 0.000 1.117 25 N CA 0.858 53.861 53.050 -0.079 0.000 0.845 25 N CB 0.093 38.599 38.487 0.031 0.000 0.980 25 N HN 0.416 nan 8.380 nan 0.000 0.486 26 S N -0.322 115.369 115.700 -0.014 0.000 2.575 26 S HA 0.130 4.572 4.470 -0.047 0.000 0.215 26 S C 0.332 174.996 174.600 0.107 0.000 0.966 26 S CA -0.495 57.732 58.200 0.046 0.000 0.911 26 S CB -0.413 62.838 63.200 0.085 0.000 0.780 26 S HN 0.256 nan 8.310 nan 0.000 0.514 27 F N 0.659 120.555 119.950 -0.090 0.000 2.613 27 F HA 0.894 5.392 4.527 -0.047 0.000 0.314 27 F C -0.619 175.137 175.800 -0.073 0.000 1.075 27 F CA -0.955 57.001 58.000 -0.074 0.000 0.945 27 F CB 1.194 40.146 39.000 -0.079 0.000 1.310 27 F HN 0.041 nan 8.300 nan 0.000 0.467 28 S N 0.570 116.252 115.700 -0.030 0.000 2.709 28 S HA 0.440 4.881 4.470 -0.047 0.000 0.302 28 S C -0.138 174.596 174.600 0.223 0.000 1.127 28 S CA -0.608 57.550 58.200 -0.070 0.000 0.905 28 S CB 1.077 64.263 63.200 -0.022 0.000 1.151 28 S HN 0.660 nan 8.310 nan 0.000 0.510 29 Y N 0.645 120.917 120.300 -0.046 0.000 2.274 29 Y HA 0.037 4.559 4.550 -0.047 0.000 0.290 29 Y C 2.815 178.737 175.900 0.038 0.000 1.145 29 Y CA 0.705 58.812 58.100 0.012 0.000 1.203 29 Y CB -1.411 37.038 38.460 -0.017 0.000 0.984 29 Y HN 0.870 nan 8.280 nan 0.000 0.533 30 A N 0.010 122.944 122.820 0.190 0.000 1.940 30 A HA -0.187 4.105 4.320 -0.047 0.000 0.219 30 A C 2.004 179.644 177.584 0.094 0.000 1.176 30 A CA 1.979 54.086 52.037 0.116 0.000 0.631 30 A CB -0.555 18.493 19.000 0.079 0.000 0.814 30 A HN 0.321 nan 8.150 nan 0.000 0.446 31 D N -0.044 120.423 120.400 0.111 0.000 2.117 31 D HA -0.074 4.538 4.640 -0.047 0.000 0.198 31 D C 1.868 178.210 176.300 0.070 0.000 0.982 31 D CA 1.016 55.072 54.000 0.093 0.000 0.828 31 D CB -0.321 40.562 40.800 0.138 0.000 0.967 31 D HN 0.528 nan 8.370 nan 0.000 0.464 32 I N 0.850 121.471 120.570 0.086 0.000 2.226 32 I HA -0.244 3.898 4.170 -0.047 0.000 0.245 32 I C 2.319 178.437 176.117 0.001 0.000 1.100 32 I CA 0.777 62.083 61.300 0.010 0.000 1.374 32 I CB -0.133 37.839 38.000 -0.047 0.000 1.057 32 I HN -0.114 nan 8.210 nan 0.000 0.413 33 S N 0.151 115.867 115.700 0.026 0.000 2.368 33 S HA -0.246 4.196 4.470 -0.047 0.000 0.225 33 S C 1.940 176.554 174.600 0.024 0.000 1.030 33 S CA 1.298 59.515 58.200 0.029 0.000 0.999 33 S CB -0.289 62.943 63.200 0.053 0.000 0.844 33 S HN 0.467 nan 8.310 nan 0.000 0.459 34 Q N 0.208 120.025 119.800 0.028 0.000 2.061 34 Q HA -0.109 4.203 4.340 -0.047 0.000 0.204 34 Q C 2.288 178.293 176.000 0.009 0.000 0.984 34 Q CA 1.582 57.397 55.803 0.020 0.000 0.846 34 Q CB -0.306 28.445 28.738 0.022 0.000 0.902 34 Q HN 0.385 nan 8.270 nan 0.000 0.421 35 V N -0.426 119.490 119.914 0.003 0.000 2.346 35 V HA -0.148 3.944 4.120 -0.047 0.000 0.244 35 V C 1.963 178.050 176.094 -0.011 0.000 1.037 35 V CA 1.267 63.562 62.300 -0.008 0.000 1.029 35 V CB -0.025 31.786 31.823 -0.020 0.000 0.663 35 V HN 0.158 nan 8.190 nan 0.000 0.454 36 V N -0.214 119.692 119.914 -0.014 0.000 3.174 36 V HA 0.377 4.469 4.120 -0.047 0.000 0.254 36 V C 1.821 177.912 176.094 -0.006 0.000 1.120 36 V CA 1.251 63.541 62.300 -0.017 0.000 1.114 36 V CB 0.033 31.839 31.823 -0.029 0.000 0.756 36 V HN 0.713 nan 8.190 nan 0.000 0.467 37 G N 0.733 109.534 108.800 0.003 0.000 2.175 37 G HA2 -0.225 3.707 3.960 -0.047 0.000 0.244 37 G HA3 -0.225 3.707 3.960 -0.047 0.000 0.244 37 G C 0.060 174.971 174.900 0.018 0.000 0.982 37 G CA 0.077 45.184 45.100 0.010 0.000 0.641 37 G HN 0.465 nan 8.290 nan 0.000 0.527 38 I N 2.354 122.937 120.570 0.021 0.000 2.353 38 I HA 0.381 4.522 4.170 -0.047 0.000 0.293 38 I C 1.382 177.530 176.117 0.051 0.000 0.992 38 I CA -1.131 60.192 61.300 0.039 0.000 1.268 38 I CB 0.981 39.005 38.000 0.041 0.000 1.387 38 I HN 0.305 nan 8.210 nan 0.000 0.478 39 R N 4.585 125.123 120.500 0.064 0.000 2.774 39 R HA 0.076 4.388 4.340 -0.047 0.000 0.269 39 R C 0.860 177.228 176.300 0.113 0.000 1.068 39 R CA -0.539 55.607 56.100 0.077 0.000 1.180 39 R CB 0.305 30.646 30.300 0.068 0.000 1.077 39 R HN 0.673 nan 8.270 nan 0.000 0.513 40 N N 0.879 119.664 118.700 0.142 0.000 2.061 40 N HA -0.249 4.463 4.740 -0.047 0.000 0.193 40 N C 1.603 177.311 175.510 0.331 0.000 1.030 40 N CA 2.132 55.324 53.050 0.236 0.000 0.856 40 N CB -0.230 38.404 38.487 0.245 0.000 1.023 40 N HN 0.733 nan 8.380 nan 0.000 0.424 41 A N 0.213 123.181 122.820 0.246 0.000 1.978 41 A HA -0.085 4.207 4.320 -0.047 0.000 0.220 41 A C 2.485 180.212 177.584 0.238 0.000 1.170 41 A CA 1.786 53.966 52.037 0.239 0.000 0.636 41 A CB -0.631 18.432 19.000 0.105 0.000 0.810 41 A HN 0.439 nan 8.150 nan 0.000 0.448 42 S N -0.189 115.621 115.700 0.183 0.000 2.383 42 S HA -0.082 4.360 4.470 -0.047 0.000 0.227 42 S C 1.749 176.523 174.600 0.291 0.000 1.026 42 S CA 1.316 59.637 58.200 0.201 0.000 0.981 42 S CB -0.479 62.825 63.200 0.173 0.000 0.818 42 S HN 0.585 nan 8.310 nan 0.000 0.472 43 I N 1.198 121.885 120.570 0.196 0.000 2.208 43 I HA -0.236 3.906 4.170 -0.047 0.000 0.245 43 I C 2.323 178.526 176.117 0.144 0.000 1.097 43 I CA 1.314 62.658 61.300 0.074 0.000 1.363 43 I CB -0.586 37.196 38.000 -0.363 0.000 1.051 43 I HN 0.368 nan 8.210 nan 0.000 0.413 44 H N -0.516 118.712 119.070 0.262 0.000 2.456 44 H HA -0.197 4.331 4.556 -0.047 0.000 0.296 44 H C 2.114 177.526 175.328 0.140 0.000 1.079 44 H CA 1.413 57.619 56.048 0.264 0.000 1.322 44 H CB -0.468 29.434 29.762 0.233 0.000 1.388 44 H HN 0.527 nan 8.280 nan 0.000 0.538 45 H N 0.191 119.298 119.070 0.061 0.000 2.457 45 H HA -0.131 4.397 4.556 -0.047 0.000 0.297 45 H C 1.210 176.253 175.328 -0.475 0.000 1.092 45 H CA 1.415 57.333 56.048 -0.218 0.000 1.309 45 H CB 0.383 29.940 29.762 -0.343 0.000 1.382 45 H HN 0.512 nan 8.280 nan 0.000 0.535 46 H N -2.126 116.824 119.070 -0.200 0.000 2.604 46 H HA 0.166 4.694 4.556 -0.047 0.000 0.273 46 H C -0.495 174.268 175.328 -0.943 0.000 0.971 46 H CA 0.128 55.812 56.048 -0.606 0.000 1.249 46 H CB 0.564 29.968 29.762 -0.598 0.000 1.449 46 H HN 0.060 nan 8.280 nan 0.000 0.512 47 F N 1.143 121.144 119.950 0.085 0.000 2.579 47 F HA 0.280 4.780 4.527 -0.046 0.000 0.325 47 F C -1.954 173.928 175.800 0.137 0.000 1.162 47 F CA -2.699 55.355 58.000 0.090 0.000 0.946 47 F CB 2.187 41.233 39.000 0.077 0.000 1.211 47 F HN -0.120 nan 8.300 nan 0.000 0.447 48 P HA -0.017 nan 4.420 nan 0.000 0.234 48 P C -0.138 177.330 177.300 0.280 0.000 1.167 48 P CA 0.759 64.001 63.100 0.237 0.000 0.763 48 P CB 0.456 32.244 31.700 0.146 0.000 0.835 49 S N -2.532 113.341 115.700 0.289 0.000 2.587 49 S HA 0.320 4.762 4.470 -0.047 0.000 0.269 49 S C 0.675 175.426 174.600 0.252 0.000 1.154 49 S CA -0.875 57.464 58.200 0.233 0.000 0.824 49 S CB 1.804 65.102 63.200 0.163 0.000 1.118 49 S HN -0.170 nan 8.310 nan 0.000 0.462 50 K N 0.827 121.314 120.400 0.146 0.000 2.148 50 K HA -0.099 4.192 4.320 -0.047 0.000 0.204 50 K C 2.091 178.809 176.600 0.197 0.000 1.050 50 K CA 1.943 58.317 56.287 0.144 0.000 0.942 50 K CB -0.521 31.919 32.500 -0.100 0.000 0.724 50 K HN 0.709 nan 8.250 nan 0.000 0.446 51 S N 0.469 116.306 115.700 0.228 0.000 2.368 51 S HA -0.210 4.232 4.470 -0.047 0.000 0.225 51 S C 1.760 176.478 174.600 0.195 0.000 1.030 51 S CA 1.693 60.042 58.200 0.247 0.000 0.999 51 S CB -0.482 62.814 63.200 0.159 0.000 0.844 51 S HN 0.471 nan 8.310 nan 0.000 0.459 52 D N 1.240 121.754 120.400 0.191 0.000 2.144 52 D HA -0.054 4.558 4.640 -0.047 0.000 0.200 52 D C 1.952 178.373 176.300 0.202 0.000 0.978 52 D CA 1.084 55.207 54.000 0.206 0.000 0.833 52 D CB -0.383 40.564 40.800 0.246 0.000 0.961 52 D HN 0.430 nan 8.370 nan 0.000 0.470 53 L N -0.245 121.055 121.223 0.129 0.000 2.012 53 L HA -0.165 4.147 4.340 -0.047 0.000 0.210 53 L C 2.152 178.945 176.870 -0.128 0.000 1.073 53 L CA 1.128 55.807 54.840 -0.268 0.000 0.748 53 L CB -0.147 41.713 42.059 -0.331 0.000 0.891 53 L HN 0.029 nan 8.230 nan 0.000 0.431 54 V N -1.248 118.702 119.914 0.059 0.000 2.548 54 V HA -0.280 3.812 4.120 -0.047 0.000 0.249 54 V C 2.561 178.720 176.094 0.108 0.000 1.055 54 V CA 1.567 63.939 62.300 0.120 0.000 1.065 54 V CB -0.421 31.590 31.823 0.314 0.000 0.681 54 V HN 0.613 nan 8.190 nan 0.000 0.462 55 C N -0.042 119.332 119.300 0.123 0.000 2.429 55 C HA -0.158 4.274 4.460 -0.047 0.000 0.277 55 C C 2.777 177.830 174.990 0.105 0.000 1.262 55 C CA 1.079 60.164 59.018 0.111 0.000 1.733 55 C CB -0.881 26.927 27.740 0.114 0.000 2.010 55 C HN 0.539 nan 8.230 nan 0.000 0.483 56 K N 0.541 121.008 120.400 0.110 0.000 2.057 56 K HA -0.145 4.147 4.320 -0.047 0.000 0.207 56 K C 1.985 178.632 176.600 0.079 0.000 1.049 56 K CA 1.138 57.499 56.287 0.123 0.000 0.931 56 K CB -0.405 32.229 32.500 0.223 0.000 0.714 56 K HN 0.515 nan 8.250 nan 0.000 0.440 57 L N 0.905 122.139 121.223 0.018 0.000 2.012 57 L HA -0.205 4.107 4.340 -0.047 0.000 0.210 57 L C 2.042 178.954 176.870 0.071 0.000 1.073 57 L CA 1.315 56.158 54.840 0.006 0.000 0.748 57 L CB -0.155 41.864 42.059 -0.066 0.000 0.891 57 L HN -0.033 nan 8.230 nan 0.000 0.431 58 V N -0.771 119.192 119.914 0.081 0.000 2.427 58 V HA -0.248 3.844 4.120 -0.047 0.000 0.248 58 V C 2.756 178.959 176.094 0.181 0.000 1.051 58 V CA 1.771 64.148 62.300 0.128 0.000 1.048 58 V CB -0.314 31.572 31.823 0.106 0.000 0.666 58 V HN 0.596 nan 8.190 nan 0.000 0.456 59 S N -0.714 115.069 115.700 0.137 0.000 2.383 59 S HA -0.319 4.122 4.470 -0.047 0.000 0.229 59 S C 2.103 176.772 174.600 0.115 0.000 1.030 59 S CA 2.260 60.535 58.200 0.126 0.000 1.002 59 S CB -0.249 63.014 63.200 0.105 0.000 0.829 59 S HN 0.708 nan 8.310 nan 0.000 0.467 60 Q N -1.115 118.753 119.800 0.113 0.000 2.079 60 Q HA -0.165 4.147 4.340 -0.047 0.000 0.200 60 Q C 1.977 178.036 176.000 0.099 0.000 0.974 60 Q CA 1.609 57.466 55.803 0.089 0.000 0.840 60 Q CB -0.388 28.401 28.738 0.086 0.000 0.898 60 Q HN 0.804 nan 8.270 nan 0.000 0.430 61 Y N 0.963 121.275 120.300 0.019 0.000 2.181 61 Y HA -0.167 4.354 4.550 -0.049 0.000 0.288 61 Y C 2.045 177.963 175.900 0.030 0.000 1.146 61 Y CA 1.749 59.858 58.100 0.014 0.000 1.164 61 Y CB -0.005 38.450 38.460 -0.009 0.000 0.982 61 Y HN 0.013 nan 8.280 nan 0.000 0.515 62 R N -0.033 120.507 120.500 0.068 0.000 2.096 62 R HA -0.174 4.138 4.340 -0.047 0.000 0.235 62 R C 2.304 178.580 176.300 -0.040 0.000 1.127 62 R CA 1.775 57.901 56.100 0.043 0.000 0.968 62 R CB -0.354 30.056 30.300 0.184 0.000 0.861 62 R HN 0.536 nan 8.270 nan 0.000 0.440 63 Q N 0.462 120.248 119.800 -0.023 0.000 2.050 63 Q HA -0.172 4.140 4.340 -0.047 0.000 0.202 63 Q C 1.880 177.819 176.000 -0.101 0.000 0.980 63 Q CA 1.462 57.241 55.803 -0.040 0.000 0.840 63 Q CB 0.044 28.777 28.738 -0.008 0.000 0.898 63 Q HN 0.440 nan 8.270 nan 0.000 0.424 64 E N 0.285 120.404 120.200 -0.135 0.000 2.106 64 E HA -0.148 4.173 4.350 -0.047 0.000 0.192 64 E C 1.890 178.328 176.600 -0.270 0.000 0.984 64 E CA 0.839 57.135 56.400 -0.174 0.000 0.806 64 E CB -0.053 29.559 29.700 -0.146 0.000 0.750 64 E HN 0.325 nan 8.360 nan 0.000 0.458 65 A N 1.438 124.041 122.820 -0.363 0.000 1.897 65 A HA -0.194 4.098 4.320 -0.047 0.000 0.215 65 A C 1.914 179.311 177.584 -0.311 0.000 1.181 65 A CA 1.163 52.972 52.037 -0.380 0.000 0.620 65 A CB -0.275 18.498 19.000 -0.379 0.000 0.821 65 A HN 0.125 nan 8.150 nan 0.000 0.443 66 E N -0.146 119.917 120.200 -0.228 0.000 2.106 66 E HA -0.106 4.216 4.350 -0.047 0.000 0.192 66 E C 2.281 178.732 176.600 -0.248 0.000 0.984 66 E CA 0.885 57.147 56.400 -0.230 0.000 0.806 66 E CB -0.266 29.358 29.700 -0.128 0.000 0.750 66 E HN 0.608 nan 8.360 nan 0.000 0.458 67 A N 1.236 123.935 122.820 -0.202 0.000 1.930 67 A HA -0.076 4.216 4.320 -0.047 0.000 0.217 67 A C 2.394 179.842 177.584 -0.228 0.000 1.175 67 A CA 1.631 53.563 52.037 -0.175 0.000 0.627 67 A CB -0.890 18.031 19.000 -0.133 0.000 0.815 67 A HN 0.347 nan 8.150 nan 0.000 0.443 68 G N 0.680 109.295 108.800 -0.307 0.000 2.394 68 G HA2 -0.124 3.808 3.960 -0.047 0.000 0.215 68 G HA3 -0.124 3.808 3.960 -0.047 0.000 0.215 68 G C 1.527 176.171 174.900 -0.427 0.000 1.165 68 G CA 1.060 45.932 45.100 -0.379 0.000 0.784 68 G HN 0.774 nan 8.290 nan 0.000 0.535 69 I N -1.181 119.052 120.570 -0.562 0.000 2.546 69 I HA 0.176 4.318 4.170 -0.047 0.000 0.255 69 I C 2.712 178.520 176.117 -0.516 0.000 1.163 69 I CA 1.163 61.987 61.300 -0.793 0.000 1.457 69 I CB -0.366 36.666 38.000 -1.613 0.000 1.092 69 I HN 0.122 nan 8.210 nan 0.000 0.434 70 A N 1.709 124.317 122.820 -0.353 0.000 1.902 70 A HA -0.258 4.034 4.320 -0.047 0.000 0.217 70 A C 2.322 179.866 177.584 -0.067 0.000 1.181 70 A CA 2.075 54.033 52.037 -0.131 0.000 0.623 70 A CB -0.716 18.220 19.000 -0.108 0.000 0.818 70 A HN 0.632 nan 8.150 nan 0.000 0.443 71 E N 0.061 120.195 120.200 -0.110 0.000 2.106 71 E HA -0.129 4.193 4.350 -0.047 0.000 0.192 71 E C 1.847 178.427 176.600 -0.034 0.000 0.984 71 E CA 1.075 57.434 56.400 -0.070 0.000 0.806 71 E CB -0.302 29.342 29.700 -0.094 0.000 0.750 71 E HN 0.613 nan 8.360 nan 0.000 0.458 72 L N 0.567 121.766 121.223 -0.041 0.000 2.017 72 L HA -0.184 4.128 4.340 -0.047 0.000 0.208 72 L C 2.755 179.692 176.870 0.112 0.000 1.073 72 L CA 1.851 56.718 54.840 0.046 0.000 0.745 72 L CB -0.587 41.532 42.059 0.099 0.000 0.894 72 L HN 0.313 nan 8.230 nan 0.000 0.432 73 E N 0.592 120.895 120.200 0.171 0.000 2.077 73 E HA -0.290 4.032 4.350 -0.047 0.000 0.193 73 E C 2.249 178.902 176.600 0.087 0.000 0.989 73 E CA 1.427 57.940 56.400 0.188 0.000 0.800 73 E CB 0.089 29.968 29.700 0.299 0.000 0.746 73 E HN 0.290 nan 8.360 nan 0.000 0.452 74 K N 0.083 120.516 120.400 0.055 0.000 2.026 74 K HA -0.153 4.138 4.320 -0.047 0.000 0.208 74 K C 1.802 178.415 176.600 0.023 0.000 1.048 74 K CA 1.625 57.928 56.287 0.028 0.000 0.929 74 K CB 0.031 32.536 32.500 0.010 0.000 0.713 74 K HN 0.077 nan 8.250 nan 0.000 0.439 75 N N 0.218 118.931 118.700 0.023 0.000 2.376 75 N HA 0.034 4.746 4.740 -0.047 0.000 0.177 75 N C 0.112 175.637 175.510 0.025 0.000 1.024 75 N CA 0.689 53.750 53.050 0.018 0.000 0.893 75 N CB 0.302 38.797 38.487 0.013 0.000 0.980 75 N HN 0.182 nan 8.380 nan 0.000 0.439 76 I N 0.698 121.290 120.570 0.037 0.000 2.362 76 I HA 0.096 4.238 4.170 -0.047 0.000 0.289 76 I C 1.192 177.326 176.117 0.027 0.000 0.994 76 I CA -0.359 60.964 61.300 0.038 0.000 1.158 76 I CB 1.924 39.960 38.000 0.059 0.000 1.315 76 I HN -0.067 nan 8.210 nan 0.000 0.451 77 S N 2.612 118.322 115.700 0.017 0.000 2.395 77 S HA -0.061 4.381 4.470 -0.047 0.000 0.225 77 S C 0.677 175.275 174.600 -0.003 0.000 1.027 77 S CA 0.350 58.554 58.200 0.006 0.000 0.965 77 S CB -0.039 63.163 63.200 0.003 0.000 0.812 77 S HN 0.691 nan 8.310 nan 0.000 0.482 78 D N 2.640 123.041 120.400 0.001 0.000 2.280 78 D HA 0.346 4.957 4.640 -0.047 0.000 0.243 78 D C -1.988 174.300 176.300 -0.021 0.000 1.129 78 D CA -2.471 51.523 54.000 -0.009 0.000 0.848 78 D CB 1.706 42.507 40.800 0.002 0.000 1.107 78 D HN -0.053 nan 8.370 nan 0.000 0.471 79 P HA -0.152 nan 4.420 nan 0.000 0.216 79 P C 1.562 178.815 177.300 -0.079 0.000 1.150 79 P CA 0.534 63.575 63.100 -0.098 0.000 0.843 79 P CB 0.207 31.829 31.700 -0.129 0.000 0.787 80 L N 0.021 121.220 121.223 -0.040 0.000 2.083 80 L HA -0.135 4.176 4.340 -0.047 0.000 0.209 80 L C 1.920 178.810 176.870 0.034 0.000 1.083 80 L CA 2.032 56.869 54.840 -0.005 0.000 0.752 80 L CB -1.127 40.937 42.059 0.009 0.000 0.899 80 L HN -0.143 nan 8.230 nan 0.000 0.433 81 E N -0.424 119.797 120.200 0.035 0.000 2.274 81 E HA -0.187 4.135 4.350 -0.047 0.000 0.194 81 E C 2.127 178.783 176.600 0.093 0.000 0.996 81 E CA 0.860 57.299 56.400 0.064 0.000 0.840 81 E CB -0.131 29.598 29.700 0.049 0.000 0.772 81 E HN 0.701 nan 8.360 nan 0.000 0.491 82 Q N 0.246 120.090 119.800 0.073 0.000 2.079 82 Q HA -0.044 4.268 4.340 -0.047 0.000 0.200 82 Q C 2.404 178.534 176.000 0.217 0.000 0.974 82 Q CA 0.900 56.788 55.803 0.141 0.000 0.840 82 Q CB -0.085 28.691 28.738 0.064 0.000 0.898 82 Q HN 0.253 nan 8.270 nan 0.000 0.430 83 L N 0.110 121.394 121.223 0.100 0.000 2.093 83 L HA -0.163 4.149 4.340 -0.047 0.000 0.208 83 L C 2.635 179.725 176.870 0.365 0.000 1.085 83 L CA 1.082 56.029 54.840 0.180 0.000 0.755 83 L CB -0.417 41.651 42.059 0.016 0.000 0.904 83 L HN 0.172 nan 8.230 nan 0.000 0.435 84 R N 0.398 121.049 120.500 0.252 0.000 2.092 84 R HA -0.144 4.168 4.340 -0.047 0.000 0.231 84 R C 2.304 178.756 176.300 0.252 0.000 1.119 84 R CA 1.326 57.570 56.100 0.240 0.000 0.970 84 R CB -0.158 30.235 30.300 0.155 0.000 0.864 84 R HN 0.347 nan 8.270 nan 0.000 0.440 85 A N -0.146 122.819 122.820 0.240 0.000 1.969 85 A HA -0.190 4.102 4.320 -0.047 0.000 0.218 85 A C 1.899 179.658 177.584 0.292 0.000 1.169 85 A CA 0.997 53.165 52.037 0.218 0.000 0.635 85 A CB -0.672 18.430 19.000 0.171 0.000 0.810 85 A HN 0.594 nan 8.150 nan 0.000 0.445 86 Y N 0.764 121.225 120.300 0.269 0.000 2.145 86 Y HA -0.198 4.318 4.550 -0.057 0.000 0.286 86 Y C 1.963 178.149 175.900 0.477 0.000 1.145 86 Y CA 1.529 59.830 58.100 0.336 0.000 1.148 86 Y CB -0.144 38.570 38.460 0.423 0.000 0.981 86 Y HN 0.225 nan 8.280 nan 0.000 0.507 87 I N 0.571 121.383 120.570 0.403 0.000 2.163 87 I HA -0.260 3.882 4.170 -0.047 0.000 0.243 87 I C 2.703 178.998 176.117 0.297 0.000 1.085 87 I CA 1.719 63.258 61.300 0.398 0.000 1.347 87 I CB -2.032 36.193 38.000 0.375 0.000 1.044 87 I HN 0.432 nan 8.210 nan 0.000 0.408 88 G N -0.248 108.685 108.800 0.221 0.000 2.442 88 G HA2 -0.344 3.588 3.960 -0.047 0.000 0.219 88 G HA3 -0.344 3.588 3.960 -0.047 0.000 0.219 88 G C 1.733 176.665 174.900 0.052 0.000 1.141 88 G CA 0.891 46.070 45.100 0.133 0.000 0.763 88 G HN 0.430 nan 8.290 nan 0.000 0.554 89 Y N -0.124 120.125 120.300 -0.085 0.000 2.145 89 Y HA -0.149 4.371 4.550 -0.050 0.000 0.286 89 Y C 2.479 178.159 175.900 -0.366 0.000 1.145 89 Y CA 1.533 59.482 58.100 -0.251 0.000 1.148 89 Y CB -0.441 37.813 38.460 -0.343 0.000 0.981 89 Y HN 0.277 nan 8.280 nan 0.000 0.507 90 W N 1.078 122.089 121.300 -0.482 0.000 2.388 90 W HA -0.088 4.546 4.660 -0.043 0.000 0.294 90 W C 2.352 178.433 176.519 -0.730 0.000 1.212 90 W CA 1.352 58.229 57.345 -0.780 0.000 1.271 90 W CB -0.103 28.834 29.460 -0.873 0.000 1.126 90 W HN 0.112 nan 8.180 nan 0.000 0.535 91 E N -0.427 119.639 120.200 -0.223 0.000 2.085 91 E HA -0.182 4.140 4.350 -0.047 0.000 0.194 91 E C 2.463 178.973 176.600 -0.150 0.000 0.994 91 E CA 1.247 57.568 56.400 -0.133 0.000 0.801 91 E CB -0.703 29.023 29.700 0.044 0.000 0.743 91 E HN 0.355 nan 8.360 nan 0.000 0.453 92 G N 0.612 109.299 108.800 -0.188 0.000 2.408 92 G HA2 -0.268 3.664 3.960 -0.047 0.000 0.217 92 G HA3 -0.268 3.664 3.960 -0.047 0.000 0.217 92 G C 1.691 176.452 174.900 -0.230 0.000 1.150 92 G CA 0.828 45.819 45.100 -0.181 0.000 0.776 92 G HN 0.301 nan 8.290 nan 0.000 0.542 93 C N 0.338 119.412 119.300 -0.377 0.000 2.429 93 C HA 0.050 4.482 4.460 -0.047 0.000 0.277 93 C C 2.830 177.749 174.990 -0.119 0.000 1.262 93 C CA 0.466 59.305 59.018 -0.298 0.000 1.733 93 C CB -0.924 26.548 27.740 -0.447 0.000 2.010 93 C HN 0.476 nan 8.230 nan 0.000 0.483 94 I N 1.313 121.814 120.570 -0.116 0.000 2.315 94 I HA -0.185 3.957 4.170 -0.047 0.000 0.248 94 I C 2.717 178.805 176.117 -0.048 0.000 1.117 94 I CA 1.417 62.677 61.300 -0.066 0.000 1.404 94 I CB -0.505 37.422 38.000 -0.121 0.000 1.071 94 I HN 0.281 nan 8.210 nan 0.000 0.419 95 A N 0.517 123.297 122.820 -0.066 0.000 1.877 95 A HA -0.238 4.054 4.320 -0.047 0.000 0.216 95 A C 1.991 179.548 177.584 -0.044 0.000 1.186 95 A CA 2.011 54.021 52.037 -0.046 0.000 0.620 95 A CB -0.569 18.402 19.000 -0.050 0.000 0.822 95 A HN 0.321 nan 8.150 nan 0.000 0.443 96 D N -0.938 119.423 120.400 -0.064 0.000 2.264 96 D HA 0.105 4.717 4.640 -0.047 0.000 0.208 96 D C 1.434 177.707 176.300 -0.045 0.000 0.966 96 D CA 1.304 55.266 54.000 -0.063 0.000 0.864 96 D CB -0.155 40.589 40.800 -0.092 0.000 0.933 96 D HN 0.648 nan 8.370 nan 0.000 0.499 97 A N -0.167 122.638 122.820 -0.025 0.000 2.910 97 A HA -0.294 3.998 4.320 -0.047 0.000 0.267 97 A C 1.746 179.341 177.584 0.019 0.000 1.310 97 A CA 1.973 54.013 52.037 0.005 0.000 0.934 97 A CB -2.548 16.455 19.000 0.005 0.000 1.057 97 A HN 0.354 nan 8.150 nan 0.000 0.742 98 T N -2.302 112.248 114.554 -0.006 0.000 3.044 98 T HA 0.150 4.472 4.350 -0.047 0.000 0.255 98 T C 0.740 175.566 174.700 0.210 0.000 1.073 98 T CA 1.520 63.626 62.100 0.010 0.000 1.125 98 T CB -0.133 68.654 68.868 -0.135 0.000 0.908 98 T HN 0.754 nan 8.240 nan 0.000 0.480 99 H N 1.057 120.138 119.070 0.019 0.000 2.511 99 H HA 0.271 4.798 4.556 -0.048 0.000 0.228 99 H C -2.286 173.120 175.328 0.131 0.000 1.424 99 H CA -1.523 54.566 56.048 0.069 0.000 1.321 99 H CB 1.344 31.148 29.762 0.070 0.000 1.720 99 H HN 0.275 nan 8.280 nan 0.000 0.512 100 P HA 0.025 nan 4.420 nan 0.000 0.255 100 P C -0.429 177.007 177.300 0.227 0.000 1.357 100 P CA 0.382 63.593 63.100 0.185 0.000 0.839 100 P CB -0.054 31.717 31.700 0.119 0.000 1.356 101 F N -0.376 119.640 119.950 0.111 0.000 2.641 101 F HA 0.316 4.818 4.527 -0.042 0.000 0.308 101 F C -0.450 175.365 175.800 0.026 0.000 1.105 101 F CA -0.926 57.052 58.000 -0.037 0.000 0.964 101 F CB 1.417 40.381 39.000 -0.060 0.000 1.294 101 F HN -0.217 nan 8.300 nan 0.000 0.442 102 C N 5.265 124.554 119.300 -0.019 0.000 2.629 102 C HA 0.297 4.729 4.460 -0.047 0.000 0.410 102 C C 1.644 176.631 174.990 -0.006 0.000 1.339 102 C CA -0.237 58.870 59.018 0.148 0.000 1.810 102 C CB -0.292 27.452 27.740 0.007 0.000 2.549 102 C HN 0.762 nan 8.230 nan 0.000 0.589 103 V N 5.433 125.085 119.914 -0.436 0.000 2.324 103 V HA -0.243 3.849 4.120 -0.047 0.000 0.250 103 V C 2.391 178.316 176.094 -0.281 0.000 1.060 103 V CA 2.712 64.721 62.300 -0.484 0.000 1.042 103 V CB -0.709 30.527 31.823 -0.977 0.000 0.650 103 V HN 1.086 nan 8.190 nan 0.000 0.450 104 C N -0.293 118.821 119.300 -0.310 0.000 2.475 104 C HA 0.098 4.530 4.460 -0.047 0.000 0.279 104 C C 3.044 178.144 174.990 0.182 0.000 1.322 104 C CA 0.374 59.386 59.018 -0.011 0.000 1.734 104 C CB -1.174 26.575 27.740 0.014 0.000 2.005 104 C HN 0.632 nan 8.230 nan 0.000 0.495 105 A N 0.182 123.029 122.820 0.045 0.000 1.933 105 A HA -0.145 4.147 4.320 -0.047 0.000 0.218 105 A C 2.142 179.834 177.584 0.181 0.000 1.175 105 A CA 1.451 53.492 52.037 0.007 0.000 0.628 105 A CB -0.639 18.103 19.000 -0.431 0.000 0.814 105 A HN 0.609 nan 8.150 nan 0.000 0.444 106 L N -0.620 120.711 121.223 0.180 0.000 2.005 106 L HA -0.130 4.182 4.340 -0.047 0.000 0.207 106 L C 2.484 179.361 176.870 0.010 0.000 1.072 106 L CA 1.327 56.182 54.840 0.025 0.000 0.744 106 L CB -0.249 41.715 42.059 -0.159 0.000 0.895 106 L HN 0.411 nan 8.230 nan 0.000 0.433 107 L N -0.532 120.705 121.223 0.023 0.000 2.131 107 L HA -0.208 4.104 4.340 -0.047 0.000 0.210 107 L C 2.758 179.634 176.870 0.011 0.000 1.092 107 L CA 0.998 55.852 54.840 0.024 0.000 0.759 107 L CB -0.733 41.346 42.059 0.033 0.000 0.903 107 L HN 0.334 nan 8.230 nan 0.000 0.435 108 A N -0.838 122.008 122.820 0.043 0.000 1.978 108 A HA -0.212 4.080 4.320 -0.047 0.000 0.220 108 A C 2.483 180.045 177.584 -0.036 0.000 1.170 108 A CA 2.004 54.015 52.037 -0.044 0.000 0.636 108 A CB -0.550 18.393 19.000 -0.094 0.000 0.810 108 A HN 0.369 nan 8.150 nan 0.000 0.448 109 S N -0.338 115.368 115.700 0.011 0.000 2.419 109 S HA -0.133 4.309 4.470 -0.047 0.000 0.235 109 S C 1.306 175.896 174.600 -0.018 0.000 1.019 109 S CA 1.525 59.728 58.200 0.006 0.000 0.982 109 S CB -0.209 62.998 63.200 0.013 0.000 0.789 109 S HN 0.778 nan 8.310 nan 0.000 0.490 110 E N -0.038 120.146 120.200 -0.027 0.000 2.501 110 E HA 0.274 4.596 4.350 -0.047 0.000 0.201 110 E C 1.213 177.776 176.600 -0.062 0.000 1.016 110 E CA -0.225 56.154 56.400 -0.035 0.000 0.920 110 E CB 0.080 29.768 29.700 -0.021 0.000 1.023 110 E HN 0.393 nan 8.360 nan 0.000 0.474 111 I N 2.021 122.549 120.570 -0.070 0.000 2.143 111 I HA -0.283 3.859 4.170 -0.047 0.000 0.245 111 I C -0.692 175.373 176.117 -0.085 0.000 1.068 111 I CA 1.606 62.854 61.300 -0.088 0.000 1.326 111 I CB -0.951 36.992 38.000 -0.095 0.000 1.028 111 I HN 0.107 nan 8.210 nan 0.000 0.412 112 P HA -0.131 nan 4.420 nan 0.000 0.221 112 P C 1.366 178.626 177.300 -0.068 0.000 1.145 112 P CA 1.182 64.246 63.100 -0.059 0.000 0.795 112 P CB -0.030 31.644 31.700 -0.043 0.000 0.775 113 V N -5.802 114.063 119.914 -0.081 0.000 3.578 113 V HA 0.218 4.310 4.120 -0.047 0.000 0.290 113 V C 0.578 176.572 176.094 -0.167 0.000 1.376 113 V CA 0.020 62.265 62.300 -0.092 0.000 1.083 113 V CB -0.839 30.948 31.823 -0.060 0.000 0.911 113 V HN -0.133 nan 8.190 nan 0.000 0.433 114 L N 1.515 122.612 121.223 -0.210 0.000 2.418 114 L HA 0.487 4.799 4.340 -0.047 0.000 0.265 114 L C -1.991 174.710 176.870 -0.283 0.000 1.143 114 L CA -1.835 52.782 54.840 -0.372 0.000 0.809 114 L CB 0.547 42.415 42.059 -0.318 0.000 1.124 114 L HN 0.079 nan 8.230 nan 0.000 0.456 115 P HA -0.003 nan 4.420 nan 0.000 0.265 115 P C 0.102 177.334 177.300 -0.112 0.000 1.187 115 P CA 0.050 63.047 63.100 -0.171 0.000 0.766 115 P CB 0.488 32.111 31.700 -0.129 0.000 0.820 116 E N 0.861 121.022 120.200 -0.065 0.000 2.118 116 E HA -0.195 4.127 4.350 -0.047 0.000 0.195 116 E C 1.623 178.210 176.600 -0.022 0.000 0.992 116 E CA 1.947 58.322 56.400 -0.041 0.000 0.804 116 E CB -0.436 29.250 29.700 -0.024 0.000 0.741 116 E HN 0.654 nan 8.360 nan 0.000 0.458 117 T N -1.059 113.490 114.554 -0.008 0.000 2.867 117 T HA -0.097 4.225 4.350 -0.047 0.000 0.268 117 T C 2.100 176.813 174.700 0.022 0.000 1.057 117 T CA 0.951 63.062 62.100 0.018 0.000 1.136 117 T CB -0.454 68.436 68.868 0.037 0.000 0.874 117 T HN -0.037 nan 8.240 nan 0.000 0.466 118 V N 1.400 121.313 119.914 -0.002 0.000 2.358 118 V HA -0.108 3.984 4.120 -0.047 0.000 0.246 118 V C 2.933 179.026 176.094 -0.002 0.000 1.047 118 V CA 1.170 63.472 62.300 0.004 0.000 1.035 118 V CB -0.717 31.077 31.823 -0.049 0.000 0.658 118 V HN 0.380 nan 8.190 nan 0.000 0.452 119 V N 0.008 119.901 119.914 -0.035 0.000 2.392 119 V HA -0.283 3.809 4.120 -0.047 0.000 0.249 119 V C 2.337 178.434 176.094 0.006 0.000 1.059 119 V CA 1.941 64.223 62.300 -0.031 0.000 1.051 119 V CB -0.619 31.173 31.823 -0.053 0.000 0.658 119 V HN 0.450 nan 8.190 nan 0.000 0.455 120 L N -0.503 120.731 121.223 0.019 0.000 2.012 120 L HA -0.167 4.145 4.340 -0.047 0.000 0.210 120 L C 2.776 179.691 176.870 0.075 0.000 1.073 120 L CA 1.536 56.401 54.840 0.041 0.000 0.748 120 L CB -0.670 41.413 42.059 0.040 0.000 0.891 120 L HN 0.331 nan 8.230 nan 0.000 0.431 121 E N -0.182 120.069 120.200 0.085 0.000 2.077 121 E HA -0.157 4.165 4.350 -0.047 0.000 0.193 121 E C 2.358 179.065 176.600 0.178 0.000 0.989 121 E CA 1.119 57.595 56.400 0.126 0.000 0.800 121 E CB -0.234 29.537 29.700 0.118 0.000 0.746 121 E HN 0.319 nan 8.360 nan 0.000 0.452 122 V N 1.342 121.344 119.914 0.148 0.000 2.307 122 V HA -0.235 3.857 4.120 -0.047 0.000 0.245 122 V C 2.407 178.667 176.094 0.277 0.000 1.045 122 V CA 1.733 64.160 62.300 0.211 0.000 1.024 122 V CB -0.433 31.451 31.823 0.102 0.000 0.651 122 V HN 0.175 nan 8.190 nan 0.000 0.449 123 R N 0.059 120.637 120.500 0.130 0.000 2.120 123 R HA -0.081 4.231 4.340 -0.047 0.000 0.234 123 R C 2.401 178.830 176.300 0.216 0.000 1.123 123 R CA 1.320 57.485 56.100 0.108 0.000 0.975 123 R CB -0.544 29.768 30.300 0.020 0.000 0.866 123 R HN 0.539 nan 8.270 nan 0.000 0.446 124 A N 0.427 123.367 122.820 0.202 0.000 1.933 124 A HA -0.235 4.057 4.320 -0.047 0.000 0.218 124 A C 1.897 179.630 177.584 0.248 0.000 1.175 124 A CA 1.772 53.922 52.037 0.189 0.000 0.628 124 A CB -0.635 18.457 19.000 0.153 0.000 0.814 124 A HN 0.425 nan 8.150 nan 0.000 0.444 125 H N -1.547 117.678 119.070 0.258 0.000 2.353 125 H HA -0.106 4.422 4.556 -0.048 0.000 0.300 125 H C 1.550 177.056 175.328 0.296 0.000 1.090 125 H CA 1.982 58.193 56.048 0.271 0.000 1.327 125 H CB -0.382 29.582 29.762 0.337 0.000 1.383 125 H HN 0.395 nan 8.280 nan 0.000 0.508 126 F N 0.704 120.727 119.950 0.122 0.000 2.202 126 F HA -0.093 4.404 4.527 -0.049 0.000 0.301 126 F C 2.556 178.369 175.800 0.021 0.000 1.082 126 F CA 1.290 59.342 58.000 0.086 0.000 1.313 126 F CB -0.221 38.881 39.000 0.170 0.000 1.024 126 F HN 0.161 nan 8.300 nan 0.000 0.495 127 R N -0.794 119.832 120.500 0.210 0.000 2.062 127 R HA -0.071 4.240 4.340 -0.047 0.000 0.229 127 R C 2.372 178.704 176.300 0.054 0.000 1.128 127 R CA 1.440 57.611 56.100 0.119 0.000 0.960 127 R CB -0.841 29.527 30.300 0.112 0.000 0.855 127 R HN 0.145 nan 8.270 nan 0.000 0.432 128 S N 1.483 117.199 115.700 0.026 0.000 2.370 128 S HA -0.139 4.303 4.470 -0.047 0.000 0.226 128 S C 1.823 176.407 174.600 -0.027 0.000 1.033 128 S CA 1.111 59.311 58.200 0.001 0.000 1.011 128 S CB -0.196 63.002 63.200 -0.003 0.000 0.852 128 S HN 0.156 nan 8.310 nan 0.000 0.457 129 L N 1.189 122.323 121.223 -0.149 0.000 2.095 129 L HA 0.114 4.425 4.340 -0.047 0.000 0.204 129 L C 2.365 179.232 176.870 -0.005 0.000 1.080 129 L CA 1.733 56.503 54.840 -0.116 0.000 0.759 129 L CB -1.069 40.814 42.059 -0.294 0.000 0.914 129 L HN 0.247 nan 8.230 nan 0.000 0.439 130 S N -0.665 115.031 115.700 -0.007 0.000 2.368 130 S HA -0.203 4.239 4.470 -0.047 0.000 0.225 130 S C 1.695 176.298 174.600 0.005 0.000 1.030 130 S CA 1.613 59.821 58.200 0.015 0.000 0.999 130 S CB -0.446 62.787 63.200 0.055 0.000 0.844 130 S HN 0.590 nan 8.310 nan 0.000 0.459 131 D N -0.039 120.377 120.400 0.027 0.000 2.097 131 D HA -0.099 4.513 4.640 -0.047 0.000 0.195 131 D C 1.331 177.639 176.300 0.013 0.000 0.989 131 D CA 1.081 55.093 54.000 0.019 0.000 0.827 131 D CB -0.551 40.273 40.800 0.039 0.000 0.966 131 D HN 0.649 nan 8.370 nan 0.000 0.456 132 W N 1.484 122.709 121.300 -0.125 0.000 2.354 132 W HA -0.118 4.512 4.660 -0.050 0.000 0.315 132 W C 2.069 178.468 176.519 -0.201 0.000 1.206 132 W CA 1.223 58.474 57.345 -0.156 0.000 1.290 132 W CB -0.520 28.832 29.460 -0.179 0.000 1.152 132 W HN -0.084 nan 8.180 nan 0.000 0.489 133 L N -0.190 120.916 121.223 -0.194 0.000 2.079 133 L HA -0.263 4.049 4.340 -0.047 0.000 0.210 133 L C 2.436 179.055 176.870 -0.418 0.000 1.081 133 L CA 1.863 56.419 54.840 -0.474 0.000 0.752 133 L CB -1.353 40.519 42.059 -0.312 0.000 0.896 133 L HN -0.051 nan 8.230 nan 0.000 0.433 134 T N -0.162 114.244 114.554 -0.247 0.000 2.708 134 T HA -0.194 4.128 4.350 -0.047 0.000 0.266 134 T C 2.006 176.567 174.700 -0.232 0.000 1.037 134 T CA 1.422 63.409 62.100 -0.188 0.000 1.146 134 T CB -0.243 68.564 68.868 -0.102 0.000 0.865 134 T HN 0.465 nan 8.240 nan 0.000 0.435 135 A N 0.846 123.505 122.820 -0.268 0.000 1.933 135 A HA -0.033 4.259 4.320 -0.047 0.000 0.218 135 A C 2.579 179.947 177.584 -0.361 0.000 1.175 135 A CA 1.269 53.146 52.037 -0.268 0.000 0.628 135 A CB -0.944 17.919 19.000 -0.228 0.000 0.814 135 A HN 0.359 nan 8.150 nan 0.000 0.444 136 V N 0.081 119.645 119.914 -0.583 0.000 2.295 136 V HA -0.256 3.836 4.120 -0.047 0.000 0.246 136 V C 2.560 178.430 176.094 -0.375 0.000 1.049 136 V CA 1.965 63.915 62.300 -0.583 0.000 1.024 136 V CB -0.787 30.485 31.823 -0.918 0.000 0.648 136 V HN 0.569 nan 8.190 nan 0.000 0.447 137 L N -0.391 120.624 121.223 -0.347 0.000 2.046 137 L HA -0.206 4.106 4.340 -0.047 0.000 0.208 137 L C 2.571 179.344 176.870 -0.161 0.000 1.077 137 L CA 1.694 56.399 54.840 -0.225 0.000 0.747 137 L CB -0.611 41.333 42.059 -0.192 0.000 0.896 137 L HN 0.380 nan 8.230 nan 0.000 0.432 138 E N -0.172 119.931 120.200 -0.162 0.000 2.051 138 E HA -0.213 4.109 4.350 -0.047 0.000 0.192 138 E C 2.366 178.901 176.600 -0.109 0.000 0.991 138 E CA 1.014 57.344 56.400 -0.116 0.000 0.799 138 E CB -0.035 29.600 29.700 -0.108 0.000 0.748 138 E HN 0.384 nan 8.360 nan 0.000 0.449 139 R N -0.011 120.408 120.500 -0.135 0.000 2.096 139 R HA -0.096 4.216 4.340 -0.047 0.000 0.235 139 R C 2.491 178.734 176.300 -0.096 0.000 1.127 139 R CA 1.116 57.149 56.100 -0.111 0.000 0.968 139 R CB -0.458 29.765 30.300 -0.129 0.000 0.861 139 R HN 0.210 nan 8.270 nan 0.000 0.440 140 G N 1.521 110.253 108.800 -0.112 0.000 2.418 140 G HA2 -0.204 3.728 3.960 -0.047 0.000 0.217 140 G HA3 -0.204 3.728 3.960 -0.047 0.000 0.217 140 G C 1.407 176.269 174.900 -0.062 0.000 1.158 140 G CA 0.359 45.408 45.100 -0.085 0.000 0.771 140 G HN 0.069 nan 8.290 nan 0.000 0.545 141 I N 1.807 122.339 120.570 -0.065 0.000 2.179 141 I HA -0.130 4.012 4.170 -0.047 0.000 0.242 141 I C 3.255 179.346 176.117 -0.042 0.000 1.088 141 I CA 1.314 62.586 61.300 -0.048 0.000 1.357 141 I CB -1.235 36.737 38.000 -0.047 0.000 1.051 141 I HN 0.268 nan 8.210 nan 0.000 0.409 142 A N 0.015 122.806 122.820 -0.048 0.000 1.972 142 A HA -0.203 4.089 4.320 -0.047 0.000 0.219 142 A C 2.061 179.625 177.584 -0.035 0.000 1.169 142 A CA 1.257 53.270 52.037 -0.040 0.000 0.635 142 A CB -0.545 18.428 19.000 -0.045 0.000 0.810 142 A HN 0.568 nan 8.150 nan 0.000 0.446 143 Q N -1.464 118.313 119.800 -0.038 0.000 2.320 143 Q HA 0.284 4.596 4.340 -0.047 0.000 0.201 143 Q C 0.947 176.931 176.000 -0.025 0.000 0.910 143 Q CA 0.224 56.009 55.803 -0.031 0.000 0.946 143 Q CB 0.177 28.894 28.738 -0.034 0.000 1.062 143 Q HN 0.803 nan 8.270 nan 0.000 0.503 144 G N 1.886 110.670 108.800 -0.026 0.000 2.225 144 G HA2 -0.333 3.599 3.960 -0.047 0.000 0.267 144 G HA3 -0.333 3.599 3.960 -0.047 0.000 0.267 144 G C 0.749 175.638 174.900 -0.018 0.000 1.024 144 G CA 0.549 45.637 45.100 -0.020 0.000 0.784 144 G HN 0.355 nan 8.290 nan 0.000 0.507 145 R N -1.250 119.236 120.500 -0.023 0.000 2.223 145 R HA 0.341 4.653 4.340 -0.047 0.000 0.198 145 R C 1.067 177.357 176.300 -0.016 0.000 0.984 145 R CA 0.457 56.546 56.100 -0.019 0.000 1.018 145 R CB 0.379 30.665 30.300 -0.023 0.000 0.945 145 R HN 0.453 nan 8.270 nan 0.000 0.479 146 L N 0.428 121.637 121.223 -0.023 0.000 2.323 146 L HA 0.578 4.890 4.340 -0.047 0.000 0.265 146 L C -0.802 176.058 176.870 -0.016 0.000 1.012 146 L CA -1.120 53.709 54.840 -0.019 0.000 0.820 146 L CB 2.593 44.633 42.059 -0.032 0.000 1.334 146 L HN -0.258 nan 8.230 nan 0.000 0.427 147 V N 3.034 122.943 119.914 -0.009 0.000 2.735 147 V HA 0.640 4.732 4.120 -0.047 0.000 0.310 147 V C -1.010 175.081 176.094 -0.005 0.000 1.061 147 V CA -0.377 61.918 62.300 -0.008 0.000 0.913 147 V CB 2.220 34.041 31.823 -0.004 0.000 1.005 147 V HN 0.538 nan 8.190 nan 0.000 0.428 148 L N 4.487 125.705 121.223 -0.007 0.000 2.401 148 L HA 0.582 4.894 4.340 -0.047 0.000 0.266 148 L C -0.355 176.514 176.870 -0.003 0.000 0.991 148 L CA -0.583 54.255 54.840 -0.004 0.000 0.818 148 L CB 2.708 44.761 42.059 -0.010 0.000 1.321 148 L HN 0.492 nan 8.230 nan 0.000 0.413 149 T N 1.612 116.166 114.554 0.001 0.000 2.767 149 T HA 0.624 4.946 4.350 -0.047 0.000 0.288 149 T C 0.304 175.005 174.700 0.002 0.000 0.963 149 T CA 0.405 62.505 62.100 0.001 0.000 1.019 149 T CB 1.353 70.223 68.868 0.003 0.000 0.923 149 T HN 0.999 nan 8.240 nan 0.000 0.468 150 G N 3.082 111.881 108.800 -0.000 0.000 2.760 150 G HA2 -0.118 3.814 3.960 -0.047 0.000 0.246 150 G HA3 -0.118 3.814 3.960 -0.047 0.000 0.246 150 G C 0.050 174.948 174.900 -0.005 0.000 1.359 150 G CA -0.547 44.553 45.100 -0.000 0.000 0.861 150 G HN 1.088 nan 8.290 nan 0.000 0.541 151 T N -1.757 112.794 114.554 -0.005 0.000 2.788 151 T HA 0.694 5.016 4.350 -0.047 0.000 0.287 151 T C 1.889 176.578 174.700 -0.018 0.000 1.007 151 T CA 0.759 62.852 62.100 -0.012 0.000 1.005 151 T CB 1.402 70.264 68.868 -0.010 0.000 1.012 151 T HN 2.241 nan 8.240 nan 0.000 0.530 152 A N 1.063 123.864 122.820 -0.032 0.000 1.902 152 A HA -0.072 4.220 4.320 -0.047 0.000 0.217 152 A C 2.419 179.976 177.584 -0.044 0.000 1.181 152 A CA 1.898 53.905 52.037 -0.050 0.000 0.623 152 A CB -0.935 18.021 19.000 -0.073 0.000 0.818 152 A HN 0.878 nan 8.150 nan 0.000 0.443 153 R N 0.248 120.728 120.500 -0.032 0.000 2.081 153 R HA -0.029 4.283 4.340 -0.047 0.000 0.235 153 R C 2.090 178.391 176.300 0.001 0.000 1.131 153 R CA 2.000 58.088 56.100 -0.019 0.000 0.960 153 R CB -0.865 29.430 30.300 -0.008 0.000 0.856 153 R HN 0.380 nan 8.270 nan 0.000 0.436 154 A N 0.547 123.370 122.820 0.005 0.000 1.933 154 A HA -0.128 4.164 4.320 -0.047 0.000 0.218 154 A C 1.889 179.490 177.584 0.028 0.000 1.175 154 A CA 1.616 53.664 52.037 0.018 0.000 0.628 154 A CB -0.595 18.414 19.000 0.015 0.000 0.814 154 A HN 0.491 nan 8.150 nan 0.000 0.444 155 N N 0.232 118.944 118.700 0.020 0.000 2.188 155 N HA -0.096 4.616 4.740 -0.047 0.000 0.184 155 N C 1.989 177.540 175.510 0.069 0.000 1.018 155 N CA 1.234 54.309 53.050 0.042 0.000 0.858 155 N CB -0.287 38.216 38.487 0.027 0.000 0.989 155 N HN 0.475 nan 8.380 nan 0.000 0.426 156 A N 1.921 124.751 122.820 0.017 0.000 1.902 156 A HA -0.145 4.147 4.320 -0.047 0.000 0.217 156 A C 2.065 179.694 177.584 0.075 0.000 1.181 156 A CA 1.213 53.254 52.037 0.007 0.000 0.623 156 A CB -0.290 18.677 19.000 -0.055 0.000 0.818 156 A HN 0.165 nan 8.150 nan 0.000 0.443 157 E N -0.164 120.074 120.200 0.063 0.000 2.110 157 E HA -0.146 4.175 4.350 -0.047 0.000 0.193 157 E C 1.976 178.628 176.600 0.087 0.000 0.988 157 E CA 1.080 57.529 56.400 0.080 0.000 0.804 157 E CB -0.359 29.385 29.700 0.073 0.000 0.745 157 E HN 0.744 nan 8.360 nan 0.000 0.458 158 I N 0.390 121.009 120.570 0.082 0.000 2.202 158 I HA -0.194 3.948 4.170 -0.047 0.000 0.242 158 I C 1.584 177.742 176.117 0.070 0.000 1.091 158 I CA 0.251 61.589 61.300 0.063 0.000 1.368 158 I CB -0.197 37.833 38.000 0.049 0.000 1.058 158 I HN -0.034 nan 8.210 nan 0.000 0.410 162 T N 0.517 115.004 114.554 -0.111 0.000 2.746 162 T HA -0.095 4.227 4.350 -0.047 0.000 0.267 162 T C 1.859 176.411 174.700 -0.247 0.000 1.039 162 T CA 1.972 63.960 62.100 -0.186 0.000 1.142 162 T CB -0.339 68.362 68.868 -0.277 0.000 0.866 162 T HN 0.208 nan 8.240 nan 0.000 0.444 163 V N 1.218 120.969 119.914 -0.272 0.000 2.295 163 V HA -0.237 3.855 4.120 -0.047 0.000 0.246 163 V C 2.216 178.260 176.094 -0.083 0.000 1.049 163 V CA 1.810 63.984 62.300 -0.210 0.000 1.024 163 V CB -0.699 31.105 31.823 -0.032 0.000 0.648 163 V HN 0.669 nan 8.190 nan 0.000 0.447 164 H N -0.464 118.552 119.070 -0.090 0.000 2.389 164 H HA -0.062 4.471 4.556 -0.039 0.000 0.299 164 H C 2.323 177.605 175.328 -0.077 0.000 1.081 164 H CA 0.843 56.819 56.048 -0.120 0.000 1.345 164 H CB -0.204 29.555 29.762 -0.005 0.000 1.393 164 H HN 0.513 nan 8.280 nan 0.000 0.520 165 G N 0.703 109.553 108.800 0.083 0.000 2.421 165 G HA2 -0.012 3.919 3.960 -0.047 0.000 0.217 165 G HA3 -0.012 3.919 3.960 -0.047 0.000 0.217 165 G C 0.916 175.825 174.900 0.016 0.000 1.143 165 G CA 0.439 45.574 45.100 0.059 0.000 0.784 165 G HN 0.444 nan 8.290 nan 0.000 0.541 169 S N 0.369 116.163 115.700 0.156 0.000 2.382 169 S HA -0.042 4.400 4.470 -0.047 0.000 0.228 169 S C 1.869 176.530 174.600 0.102 0.000 1.027 169 S CA 1.474 59.776 58.200 0.168 0.000 0.991 169 S CB -0.313 62.965 63.200 0.129 0.000 0.823 169 S HN 0.618 nan 8.310 nan 0.000 0.469 170 A N 1.741 124.617 122.820 0.092 0.000 1.902 170 A HA -0.121 4.171 4.320 -0.047 0.000 0.217 170 A C 2.052 179.692 177.584 0.093 0.000 1.181 170 A CA 1.700 53.779 52.037 0.070 0.000 0.623 170 A CB -0.519 18.535 19.000 0.090 0.000 0.818 170 A HN 0.479 nan 8.150 nan 0.000 0.443 171 R N -0.485 120.109 120.500 0.158 0.000 2.092 171 R HA 0.024 4.336 4.340 -0.047 0.000 0.231 171 R C 1.927 178.304 176.300 0.128 0.000 1.119 171 R CA 1.273 57.474 56.100 0.167 0.000 0.970 171 R CB -0.352 30.113 30.300 0.274 0.000 0.864 171 R HN 0.468 nan 8.270 nan 0.000 0.440 172 A N 0.970 123.885 122.820 0.158 0.000 3.051 172 A HA -0.086 4.206 4.320 -0.047 0.000 0.187 172 A C 0.995 178.696 177.584 0.194 0.000 1.690 172 A CA 0.887 53.027 52.037 0.171 0.000 0.677 172 A CB -1.101 18.030 19.000 0.218 0.000 1.164 172 A HN 0.750 nan 8.150 nan 0.000 0.473 173 H N -1.212 117.881 119.070 0.038 0.000 3.068 173 H HA 0.461 4.987 4.556 -0.051 0.000 0.297 173 H C 0.621 175.967 175.328 0.029 0.000 1.135 173 H CA -0.157 55.908 56.048 0.028 0.000 1.207 173 H CB -1.180 28.595 29.762 0.022 0.000 1.307 173 H HN 1.091 nan 8.280 nan 0.000 0.624 174 G N 0.389 109.194 108.800 0.007 0.000 2.721 174 G HA2 0.004 3.936 3.960 -0.047 0.000 0.686 174 G HA3 0.004 3.936 3.960 -0.047 0.000 0.686 174 G C -1.061 173.813 174.900 -0.043 0.000 1.236 174 G CA -0.332 44.764 45.100 -0.007 0.000 0.786 174 G HN 0.892 nan 8.290 nan 0.000 0.616 175 D N -0.960 119.433 120.400 -0.011 0.000 6.705 175 D HA 0.389 5.001 4.640 -0.047 0.000 0.232 175 D C 0.852 177.153 176.300 0.002 0.000 1.915 175 D CA 0.887 54.877 54.000 -0.017 0.000 1.775 175 D CB -0.868 39.900 40.800 -0.055 0.000 0.802 175 D HN 1.783 nan 8.370 nan 0.000 0.349 176 A N 2.793 125.618 122.820 0.009 0.000 2.216 176 A HA 0.358 4.650 4.320 -0.047 0.000 0.214 176 A C 1.961 179.565 177.584 0.034 0.000 1.160 176 A CA 1.698 53.747 52.037 0.020 0.000 0.725 176 A CB -0.109 18.897 19.000 0.009 0.000 0.784 176 A HN 0.779 nan 8.150 nan 0.000 0.472 177 A N -1.883 120.950 122.820 0.022 0.000 2.252 177 A HA 0.201 4.493 4.320 -0.047 0.000 0.213 177 A C 1.973 179.572 177.584 0.024 0.000 1.188 177 A CA 1.210 53.262 52.037 0.026 0.000 0.863 177 A CB -0.541 18.462 19.000 0.006 0.000 0.893 177 A HN 0.307 nan 8.150 nan 0.000 0.495 178 T N -0.308 114.253 114.554 0.012 0.000 2.720 178 T HA -0.176 4.146 4.350 -0.047 0.000 0.268 178 T C 1.558 176.266 174.700 0.014 0.000 1.037 178 T CA 1.906 63.998 62.100 -0.013 0.000 1.144 178 T CB -0.406 68.436 68.868 -0.042 0.000 0.864 178 T HN 0.511 nan 8.240 nan 0.000 0.444 179 F N 1.673 121.586 119.950 -0.060 0.000 2.102 179 F HA 0.026 4.542 4.527 -0.017 0.000 0.298 179 F C 2.400 178.165 175.800 -0.059 0.000 1.105 179 F CA 1.453 59.411 58.000 -0.069 0.000 1.239 179 F CB -0.725 38.237 39.000 -0.064 0.000 0.991 179 F HN 0.173 nan 8.300 nan 0.000 0.474 180 G N -0.565 108.276 108.800 0.069 0.000 2.408 180 G HA2 -0.159 3.773 3.960 -0.047 0.000 0.217 180 G HA3 -0.159 3.773 3.960 -0.047 0.000 0.217 180 G C 1.775 176.618 174.900 -0.095 0.000 1.150 180 G CA 0.589 45.677 45.100 -0.020 0.000 0.776 180 G HN 0.583 nan 8.290 nan 0.000 0.542 181 A N 0.319 123.098 122.820 -0.069 0.000 2.019 181 A HA 0.129 4.421 4.320 -0.047 0.000 0.219 181 A C 2.303 179.819 177.584 -0.113 0.000 1.164 181 A CA 1.044 53.038 52.037 -0.072 0.000 0.644 181 A CB -0.225 18.744 19.000 -0.051 0.000 0.805 181 A HN 0.408 nan 8.150 nan 0.000 0.449 182 I N -0.682 119.782 120.570 -0.178 0.000 2.628 182 I HA -0.110 4.032 4.170 -0.047 0.000 0.255 182 I C 2.622 178.569 176.117 -0.284 0.000 1.119 182 I CA 1.547 62.723 61.300 -0.208 0.000 1.448 182 I CB -0.102 37.766 38.000 -0.220 0.000 1.133 182 I HN 0.470 nan 8.210 nan 0.000 0.438 183 T N -1.924 112.383 114.554 -0.412 0.000 3.035 183 T HA 0.051 4.373 4.350 -0.047 0.000 0.259 183 T C 1.969 176.491 174.700 -0.296 0.000 1.078 183 T CA 0.279 62.095 62.100 -0.474 0.000 1.132 183 T CB -0.156 68.289 68.868 -0.705 0.000 0.900 183 T HN 0.171 nan 8.240 nan 0.000 0.480 184 R N 1.449 121.840 120.500 -0.182 0.000 2.090 184 R HA 0.152 4.464 4.340 -0.047 0.000 0.228 184 R C -1.545 174.721 176.300 -0.057 0.000 1.110 184 R CA 0.120 56.175 56.100 -0.075 0.000 0.973 184 R CB -1.291 28.992 30.300 -0.028 0.000 0.869 184 R HN 0.394 nan 8.270 nan 0.000 0.440 188 E N 0.825 121.047 120.200 0.037 0.000 2.077 188 E HA -0.168 4.154 4.350 -0.047 0.000 0.193 188 E C 1.839 178.452 176.600 0.021 0.000 0.989 188 E CA 1.469 57.885 56.400 0.026 0.000 0.800 188 E CB -0.102 29.607 29.700 0.014 0.000 0.746 188 E HN 0.222 nan 8.360 nan 0.000 0.452 189 R N 0.788 121.298 120.500 0.017 0.000 2.148 189 R HA -0.054 4.258 4.340 -0.047 0.000 0.227 189 R C 2.133 178.443 176.300 0.017 0.000 1.103 189 R CA 1.305 57.413 56.100 0.013 0.000 0.983 189 R CB -0.286 30.018 30.300 0.007 0.000 0.874 189 R HN 0.392 nan 8.270 nan 0.000 0.451 190 I N -1.543 119.044 120.570 0.029 0.000 3.578 190 I HA 0.148 4.290 4.170 -0.047 0.000 0.295 190 I C -0.233 175.896 176.117 0.019 0.000 1.280 190 I CA -0.019 61.297 61.300 0.026 0.000 1.347 190 I CB 0.026 38.049 38.000 0.040 0.000 1.051 190 I HN -0.195 nan 8.210 nan 0.000 0.460 191 T N 3.459 118.026 114.554 0.022 0.000 2.867 191 T HA 0.401 4.723 4.350 -0.047 0.000 0.297 191 T C 0.775 175.480 174.700 0.008 0.000 0.989 191 T CA 0.193 62.303 62.100 0.016 0.000 1.159 191 T CB 0.815 69.695 68.868 0.020 0.000 0.928 191 T HN 0.491 nan 8.240 nan 0.000 0.538 192 A N 0.000 122.822 122.820 0.003 0.000 2.254 192 A HA 0.000 4.292 4.320 -0.047 0.000 0.244 192 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 192 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 192 A HN 0.000 nan 8.150 nan 0.000 0.486