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 3bhw_1_A DATA FIRST_RESID 4 DATA SEQUENCE PRYKADIGGG SLKLPESRII AGLLLEGVTE DQWRHAIEVE NVLQRXXXXX DATA SEQUENCE AKRQSSLMRN RLETMGPELW QMVRDGSTQV AIQAVFAAAI KHSTLLGDFL DATA SEQUENCE DLVVRDQFRM FRPDLPRKMW DQYLEQCRNR DPLMXXXXDS TANKLADCVY DATA SEQUENCE RILVEVGYIX XXXTYRLKSV RISGEVMSYL RENNEQYVIR CIQVS 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.227 177.300 -0.121 0.000 1.155 4 P CA 0.000 63.060 63.100 -0.066 0.000 0.800 4 P CB 0.000 31.682 31.700 -0.029 0.000 0.726 5 R N 0.299 120.680 120.500 -0.199 0.000 2.062 5 R HA 0.043 4.384 4.340 0.001 0.000 0.229 5 R C -0.249 175.783 176.300 -0.448 0.000 1.128 5 R CA 1.131 56.985 56.100 -0.411 0.000 0.960 5 R CB -0.020 29.893 30.300 -0.645 0.000 0.855 5 R HN 0.468 nan 8.270 nan 0.000 0.432 6 Y N 1.343 121.623 120.300 -0.032 0.000 2.341 6 Y HA 0.339 4.889 4.550 0.001 0.000 0.337 6 Y C -0.424 175.471 175.900 -0.008 0.000 1.014 6 Y CA -0.862 57.229 58.100 -0.016 0.000 1.111 6 Y CB 1.490 39.921 38.460 -0.048 0.000 1.194 6 Y HN -0.005 nan 8.280 nan 0.000 0.462 7 K N 0.263 120.763 120.400 0.167 0.000 2.444 7 K HA 0.900 5.221 4.320 0.001 0.000 0.252 7 K C -0.358 176.323 176.600 0.134 0.000 0.993 7 K CA -1.098 55.254 56.287 0.108 0.000 0.847 7 K CB 2.011 34.541 32.500 0.051 0.000 1.340 7 K HN 0.494 nan 8.250 nan 0.000 0.446 8 A N 0.555 123.444 122.820 0.114 0.000 2.275 8 A HA 0.016 4.336 4.320 0.001 0.000 0.212 8 A C 0.815 178.478 177.584 0.132 0.000 1.201 8 A CA 0.263 52.377 52.037 0.128 0.000 0.843 8 A CB -0.435 18.627 19.000 0.104 0.000 0.873 8 A HN 0.770 nan 8.150 nan 0.000 0.492 9 D N 0.348 120.829 120.400 0.135 0.000 2.158 9 D HA -0.211 4.430 4.640 0.001 0.000 0.197 9 D C 1.631 178.046 176.300 0.192 0.000 0.995 9 D CA 1.413 55.513 54.000 0.166 0.000 0.846 9 D CB -0.283 40.645 40.800 0.212 0.000 0.941 9 D HN 0.564 nan 8.370 nan 0.000 0.456 10 I N 0.825 121.522 120.570 0.213 0.000 2.315 10 I HA -0.191 3.980 4.170 0.001 0.000 0.251 10 I C 2.036 178.229 176.117 0.126 0.000 1.125 10 I CA 1.734 63.151 61.300 0.196 0.000 1.392 10 I CB -0.145 37.984 38.000 0.214 0.000 1.065 10 I HN -0.017 nan 8.210 nan 0.000 0.424 11 G N -0.390 108.477 108.800 0.113 0.000 2.598 11 G HA2 -0.112 3.848 3.960 0.001 0.000 0.215 11 G HA3 -0.112 3.848 3.960 0.001 0.000 0.215 11 G C 1.578 176.514 174.900 0.060 0.000 1.131 11 G CA 0.417 45.561 45.100 0.074 0.000 0.785 11 G HN 0.565 nan 8.290 nan 0.000 0.539 12 G N -0.235 108.607 108.800 0.070 0.000 2.471 12 G HA2 0.390 4.350 3.960 0.001 0.000 0.219 12 G HA3 0.390 4.350 3.960 0.001 0.000 0.219 12 G C 0.674 175.599 174.900 0.042 0.000 1.125 12 G CA 0.917 46.050 45.100 0.055 0.000 0.775 12 G HN 0.965 nan 8.290 nan 0.000 0.548 13 G N -1.289 107.536 108.800 0.042 0.000 2.377 13 G HA2 0.500 4.461 3.960 0.001 0.000 0.297 13 G HA3 0.500 4.461 3.960 0.001 0.000 0.297 13 G C -0.252 174.670 174.900 0.037 0.000 1.547 13 G CA 0.220 45.340 45.100 0.033 0.000 0.833 13 G HN 0.706 nan 8.290 nan 0.000 0.583 14 S N -0.325 115.395 115.700 0.032 0.000 2.546 14 S HA 0.487 4.958 4.470 0.001 0.000 0.265 14 S C 1.700 176.327 174.600 0.046 0.000 1.190 14 S CA -0.352 57.872 58.200 0.040 0.000 1.014 14 S CB 0.233 63.450 63.200 0.029 0.000 1.087 14 S HN 0.590 nan 8.310 nan 0.000 0.525 15 L N 0.081 121.334 121.223 0.051 0.000 2.056 15 L HA 0.090 4.431 4.340 0.001 0.000 0.207 15 L C 0.594 177.488 176.870 0.040 0.000 1.078 15 L CA 0.826 55.702 54.840 0.060 0.000 0.749 15 L CB -0.945 41.156 42.059 0.070 0.000 0.901 15 L HN 0.709 nan 8.230 nan 0.000 0.433 16 K N 0.441 120.858 120.400 0.028 0.000 4.405 16 K HA -0.225 4.096 4.320 0.001 0.000 0.287 16 K C 0.788 177.401 176.600 0.022 0.000 0.905 16 K CA 0.004 56.303 56.287 0.021 0.000 0.867 16 K CB -0.920 31.593 32.500 0.020 0.000 1.652 16 K HN 0.113 nan 8.250 nan 0.000 0.435 17 L N 2.298 123.532 121.223 0.020 0.000 2.012 17 L HA -0.110 4.231 4.340 0.001 0.000 0.210 17 L C -0.910 175.971 176.870 0.017 0.000 1.073 17 L CA 1.821 56.673 54.840 0.020 0.000 0.748 17 L CB -0.622 41.447 42.059 0.016 0.000 0.891 17 L HN 0.294 nan 8.230 nan 0.000 0.431 18 P HA -0.169 nan 4.420 nan 0.000 0.215 18 P C 1.312 178.619 177.300 0.012 0.000 1.157 18 P CA 1.584 64.690 63.100 0.010 0.000 0.874 18 P CB 0.030 31.733 31.700 0.005 0.000 0.790 19 E N -0.874 119.333 120.200 0.013 0.000 2.110 19 E HA -0.106 4.244 4.350 0.001 0.000 0.193 19 E C 2.153 178.769 176.600 0.027 0.000 0.988 19 E CA 1.290 57.700 56.400 0.017 0.000 0.804 19 E CB -0.813 28.898 29.700 0.017 0.000 0.745 19 E HN 0.117 nan 8.360 nan 0.000 0.458 20 S N 0.031 115.746 115.700 0.024 0.000 2.402 20 S HA -0.078 4.393 4.470 0.001 0.000 0.229 20 S C 1.729 176.339 174.600 0.016 0.000 1.021 20 S CA 0.698 58.911 58.200 0.022 0.000 0.974 20 S CB -0.068 63.146 63.200 0.024 0.000 0.800 20 S HN 0.208 nan 8.310 nan 0.000 0.484 21 R N 0.483 120.994 120.500 0.019 0.000 2.120 21 R HA 0.027 4.368 4.340 0.001 0.000 0.234 21 R C 2.017 178.328 176.300 0.018 0.000 1.123 21 R CA 1.120 57.232 56.100 0.019 0.000 0.975 21 R CB -0.438 29.874 30.300 0.019 0.000 0.866 21 R HN 0.420 nan 8.270 nan 0.000 0.446 22 I N 0.331 120.914 120.570 0.021 0.000 2.353 22 I HA -0.218 3.953 4.170 0.001 0.000 0.248 22 I C 2.140 178.282 176.117 0.042 0.000 1.119 22 I CA 1.103 62.419 61.300 0.026 0.000 1.417 22 I CB -0.069 37.942 38.000 0.020 0.000 1.078 22 I HN 0.064 nan 8.210 nan 0.000 0.421 23 I N 0.630 121.232 120.570 0.053 0.000 2.252 23 I HA -0.239 3.932 4.170 0.001 0.000 0.245 23 I C 2.752 178.823 176.117 -0.077 0.000 1.102 23 I CA 1.211 62.558 61.300 0.078 0.000 1.385 23 I CB -0.413 37.654 38.000 0.111 0.000 1.064 23 I HN 0.145 nan 8.210 nan 0.000 0.414 24 A N 0.906 123.670 122.820 -0.093 0.000 1.940 24 A HA -0.160 4.160 4.320 0.001 0.000 0.219 24 A C 2.441 179.985 177.584 -0.067 0.000 1.176 24 A CA 1.949 53.907 52.037 -0.131 0.000 0.631 24 A CB -1.505 17.490 19.000 -0.009 0.000 0.814 24 A HN 0.465 nan 8.150 nan 0.000 0.446 25 G N -0.128 108.666 108.800 -0.010 0.000 2.446 25 G HA2 -0.220 3.741 3.960 0.001 0.000 0.217 25 G HA3 -0.220 3.741 3.960 0.001 0.000 0.217 25 G C 1.553 176.455 174.900 0.003 0.000 1.168 25 G CA 1.135 46.244 45.100 0.015 0.000 0.771 25 G HN 0.445 nan 8.290 nan 0.000 0.551 26 L N -0.156 121.067 121.223 0.000 0.000 2.083 26 L HA 0.024 4.365 4.340 0.001 0.000 0.209 26 L C 2.883 179.706 176.870 -0.079 0.000 1.083 26 L CA 0.430 55.283 54.840 0.021 0.000 0.752 26 L CB -0.252 41.893 42.059 0.143 0.000 0.899 26 L HN 0.193 nan 8.230 nan 0.000 0.433 27 L N -0.882 120.187 121.223 -0.256 0.000 2.093 27 L HA -0.209 4.132 4.340 0.001 0.000 0.208 27 L C 2.349 179.108 176.870 -0.186 0.000 1.085 27 L CA 1.091 55.612 54.840 -0.531 0.000 0.755 27 L CB -0.296 40.951 42.059 -1.353 0.000 0.904 27 L HN 0.260 nan 8.230 nan 0.000 0.435 28 L N -0.356 120.874 121.223 0.012 0.000 2.217 28 L HA -0.152 4.189 4.340 0.001 0.000 0.211 28 L C 2.641 179.579 176.870 0.114 0.000 1.107 28 L CA 0.954 55.906 54.840 0.187 0.000 0.783 28 L CB -0.389 41.781 42.059 0.184 0.000 0.919 28 L HN 0.389 nan 8.230 nan 0.000 0.442 29 E N 0.680 120.916 120.200 0.060 0.000 2.051 29 E HA 0.042 4.392 4.350 0.001 0.000 0.189 29 E C 0.842 177.474 176.600 0.055 0.000 0.979 29 E CA 0.691 57.124 56.400 0.054 0.000 0.803 29 E CB -0.006 29.720 29.700 0.044 0.000 0.761 29 E HN 0.174 nan 8.360 nan 0.000 0.451 30 G N 0.693 109.518 108.800 0.042 0.000 3.383 30 G HA2 0.026 3.987 3.960 0.001 0.000 0.685 30 G HA3 0.026 3.987 3.960 0.001 0.000 0.685 30 G C -0.406 174.518 174.900 0.040 0.000 1.104 30 G CA -0.276 44.848 45.100 0.041 0.000 0.957 30 G HN 0.844 nan 8.290 nan 0.000 0.461 31 V N -0.167 119.772 119.914 0.040 0.000 3.040 31 V HA 0.972 5.092 4.120 0.001 0.000 0.312 31 V C 0.785 176.917 176.094 0.064 0.000 1.115 31 V CA -0.134 62.204 62.300 0.064 0.000 0.998 31 V CB 1.665 33.549 31.823 0.102 0.000 1.042 31 V HN 1.970 nan 8.190 nan 0.000 0.433 32 T N -0.107 114.487 114.554 0.065 0.000 2.802 32 T HA 0.214 4.565 4.350 0.001 0.000 0.305 32 T C 1.088 175.852 174.700 0.106 0.000 1.053 32 T CA 0.467 62.605 62.100 0.064 0.000 1.058 32 T CB 0.725 69.623 68.868 0.049 0.000 0.988 32 T HN 0.989 nan 8.240 nan 0.000 0.539 33 E N 1.207 121.465 120.200 0.096 0.000 2.077 33 E HA -0.216 4.135 4.350 0.001 0.000 0.193 33 E C 1.227 177.946 176.600 0.199 0.000 0.989 33 E CA 1.465 57.955 56.400 0.150 0.000 0.800 33 E CB -0.586 29.175 29.700 0.101 0.000 0.746 33 E HN 0.699 nan 8.360 nan 0.000 0.452 34 D N 1.028 121.502 120.400 0.124 0.000 2.149 34 D HA -0.176 4.465 4.640 0.001 0.000 0.198 34 D C 2.027 178.395 176.300 0.113 0.000 0.990 34 D CA 1.522 55.583 54.000 0.102 0.000 0.839 34 D CB -0.292 40.543 40.800 0.058 0.000 0.948 34 D HN 0.183 nan 8.370 nan 0.000 0.460 35 Q N -0.073 119.796 119.800 0.114 0.000 2.172 35 Q HA -0.093 4.247 4.340 0.001 0.000 0.200 35 Q C 1.879 177.977 176.000 0.164 0.000 0.964 35 Q CA 0.928 56.798 55.803 0.112 0.000 0.855 35 Q CB -0.474 28.308 28.738 0.073 0.000 0.918 35 Q HN 0.551 nan 8.270 nan 0.000 0.444 36 W N 1.035 122.349 121.300 0.024 0.000 2.354 36 W HA -0.221 4.440 4.660 0.001 0.000 0.315 36 W C 1.331 177.859 176.519 0.015 0.000 1.206 36 W CA 1.574 58.921 57.345 0.005 0.000 1.290 36 W CB -0.205 29.243 29.460 -0.019 0.000 1.152 36 W HN 0.141 nan 8.180 nan 0.000 0.489 37 R N -0.641 119.749 120.500 -0.183 0.000 2.081 37 R HA -0.216 4.125 4.340 0.001 0.000 0.235 37 R C 2.275 178.442 176.300 -0.223 0.000 1.131 37 R CA 2.024 57.932 56.100 -0.321 0.000 0.960 37 R CB -1.160 29.101 30.300 -0.065 0.000 0.856 37 R HN 0.343 nan 8.270 nan 0.000 0.436 38 H N 0.780 119.761 119.070 -0.148 0.000 2.319 38 H HA -0.100 4.457 4.556 0.002 0.000 0.299 38 H C 1.955 177.191 175.328 -0.154 0.000 1.092 38 H CA 2.107 58.084 56.048 -0.117 0.000 1.302 38 H CB -0.100 29.627 29.762 -0.059 0.000 1.373 38 H HN 0.255 nan 8.280 nan 0.000 0.497 39 A N 0.906 123.680 122.820 -0.076 0.000 1.940 39 A HA -0.151 4.170 4.320 0.001 0.000 0.219 39 A C 2.345 179.760 177.584 -0.282 0.000 1.176 39 A CA 1.767 53.725 52.037 -0.132 0.000 0.631 39 A CB -0.515 18.448 19.000 -0.061 0.000 0.814 39 A HN 0.495 nan 8.150 nan 0.000 0.446 40 I N -0.467 119.829 120.570 -0.456 0.000 2.235 40 I HA -0.133 4.038 4.170 0.001 0.000 0.241 40 I C 2.251 178.170 176.117 -0.331 0.000 1.085 40 I CA 1.495 62.511 61.300 -0.472 0.000 1.378 40 I CB -1.494 36.054 38.000 -0.753 0.000 1.076 40 I HN 0.457 nan 8.210 nan 0.000 0.415 41 E N -0.001 120.001 120.200 -0.330 0.000 2.250 41 E HA -0.021 4.329 4.350 0.001 0.000 0.192 41 E C 2.097 178.549 176.600 -0.247 0.000 0.986 41 E CA 0.634 56.886 56.400 -0.247 0.000 0.849 41 E CB 0.454 30.030 29.700 -0.206 0.000 0.797 41 E HN 0.259 nan 8.360 nan 0.000 0.482 42 V N 0.506 120.201 119.914 -0.366 0.000 2.854 42 V HA -0.036 4.085 4.120 0.001 0.000 0.236 42 V C 1.712 177.588 176.094 -0.364 0.000 1.157 42 V CA 0.531 62.580 62.300 -0.418 0.000 1.187 42 V CB -0.068 31.333 31.823 -0.702 0.000 0.949 42 V HN 0.041 nan 8.190 nan 0.000 0.488 43 E N 0.787 120.734 120.200 -0.421 0.000 2.268 43 E HA -0.148 4.202 4.350 0.001 0.000 0.195 43 E C 0.531 177.044 176.600 -0.145 0.000 0.995 43 E CA 0.720 57.002 56.400 -0.197 0.000 0.836 43 E CB -0.097 29.543 29.700 -0.100 0.000 0.763 43 E HN 0.540 nan 8.360 nan 0.000 0.491 44 N N -0.014 118.579 118.700 -0.177 0.000 2.738 44 N HA -0.172 4.569 4.740 0.001 0.000 0.249 44 N C 0.653 176.101 175.510 -0.104 0.000 1.047 44 N CA 0.634 53.602 53.050 -0.136 0.000 0.707 44 N CB -1.397 37.027 38.487 -0.106 0.000 0.937 44 N HN 0.168 nan 8.380 nan 0.000 0.545 45 V N -2.376 117.470 119.914 -0.113 0.000 2.867 45 V HA -0.101 4.020 4.120 0.001 0.000 0.260 45 V C 1.939 177.996 176.094 -0.061 0.000 1.099 45 V CA 1.784 64.040 62.300 -0.074 0.000 1.122 45 V CB -0.437 31.347 31.823 -0.065 0.000 0.708 45 V HN 0.430 nan 8.190 nan 0.000 0.490 46 L N -0.522 120.656 121.223 -0.076 0.000 2.558 46 L HA 0.199 4.540 4.340 0.001 0.000 0.225 46 L C 0.937 177.781 176.870 -0.043 0.000 1.128 46 L CA 0.153 54.962 54.840 -0.052 0.000 0.868 46 L CB -0.402 41.624 42.059 -0.055 0.000 1.006 46 L HN 0.372 nan 8.230 nan 0.000 0.454 47 Q N 0.441 120.211 119.800 -0.050 0.000 2.481 47 Q HA -0.142 4.199 4.340 0.001 0.000 0.283 47 Q C 0.032 176.009 176.000 -0.038 0.000 1.292 47 Q CA 0.670 56.449 55.803 -0.040 0.000 0.819 47 Q CB -1.344 27.377 28.738 -0.028 0.000 1.202 47 Q HN 0.419 nan 8.270 nan 0.000 0.446 55 K N 0.640 121.024 120.400 -0.026 0.000 2.057 55 K HA -0.049 4.272 4.320 0.001 0.000 0.207 55 K C 2.112 178.731 176.600 0.032 0.000 1.049 55 K CA 1.597 57.873 56.287 -0.019 0.000 0.931 55 K CB -0.150 32.340 32.500 -0.017 0.000 0.714 55 K HN 0.421 nan 8.250 nan 0.000 0.440 56 R N 0.942 121.463 120.500 0.035 0.000 2.081 56 R HA -0.150 4.190 4.340 0.001 0.000 0.235 56 R C 2.542 178.880 176.300 0.062 0.000 1.131 56 R CA 1.437 57.570 56.100 0.055 0.000 0.960 56 R CB -0.160 30.167 30.300 0.045 0.000 0.856 56 R HN 0.299 nan 8.270 nan 0.000 0.436 57 Q N 0.268 120.095 119.800 0.045 0.000 2.050 57 Q HA -0.151 4.190 4.340 0.001 0.000 0.202 57 Q C 1.874 177.913 176.000 0.065 0.000 0.980 57 Q CA 2.050 57.879 55.803 0.043 0.000 0.840 57 Q CB 0.101 28.855 28.738 0.026 0.000 0.898 57 Q HN 0.253 nan 8.270 nan 0.000 0.424 58 S N 0.677 116.425 115.700 0.080 0.000 2.382 58 S HA -0.172 4.299 4.470 0.001 0.000 0.228 58 S C 2.102 176.886 174.600 0.305 0.000 1.027 58 S CA 1.284 59.583 58.200 0.165 0.000 0.991 58 S CB -0.344 62.898 63.200 0.070 0.000 0.823 58 S HN 0.610 nan 8.310 nan 0.000 0.469 59 S N 2.339 118.189 115.700 0.250 0.000 2.356 59 S HA -0.075 4.396 4.470 0.001 0.000 0.223 59 S C 1.861 176.511 174.600 0.085 0.000 1.032 59 S CA 1.068 59.404 58.200 0.227 0.000 1.005 59 S CB -0.775 62.533 63.200 0.181 0.000 0.867 59 S HN 0.326 nan 8.310 nan 0.000 0.449 60 L N 1.595 122.850 121.223 0.053 0.000 1.989 60 L HA -0.020 4.321 4.340 0.001 0.000 0.211 60 L C 2.641 179.444 176.870 -0.112 0.000 1.071 60 L CA 2.135 56.950 54.840 -0.042 0.000 0.749 60 L CB -0.719 41.335 42.059 -0.008 0.000 0.890 60 L HN 0.356 nan 8.230 nan 0.000 0.431 61 M N -1.177 118.407 119.600 -0.027 0.000 2.159 61 M HA -0.210 4.271 4.480 0.001 0.000 0.263 61 M C 2.479 178.735 176.300 -0.073 0.000 1.063 61 M CA 1.784 57.064 55.300 -0.032 0.000 1.110 61 M CB -0.566 32.052 32.600 0.030 0.000 1.374 61 M HN 0.317 nan 8.290 nan 0.000 0.411 62 R N 0.921 121.374 120.500 -0.079 0.000 2.062 62 R HA -0.097 4.244 4.340 0.001 0.000 0.229 62 R C 1.665 177.830 176.300 -0.225 0.000 1.128 62 R CA 1.749 57.693 56.100 -0.259 0.000 0.960 62 R CB -0.261 29.704 30.300 -0.558 0.000 0.855 62 R HN 0.480 nan 8.270 nan 0.000 0.432 63 N N -0.017 118.588 118.700 -0.158 0.000 2.069 63 N HA -0.189 4.551 4.740 0.001 0.000 0.191 63 N C 1.924 177.391 175.510 -0.072 0.000 1.031 63 N CA 1.432 54.434 53.050 -0.080 0.000 0.852 63 N CB -0.089 38.402 38.487 0.006 0.000 1.018 63 N HN 0.212 nan 8.380 nan 0.000 0.423 64 R N 0.857 121.205 120.500 -0.254 0.000 2.115 64 R HA -0.151 4.190 4.340 0.001 0.000 0.239 64 R C 2.229 178.541 176.300 0.019 0.000 1.133 64 R CA 1.339 57.346 56.100 -0.155 0.000 0.935 64 R CB -0.635 29.561 30.300 -0.173 0.000 0.853 64 R HN 0.260 nan 8.270 nan 0.000 0.433 65 L N 0.541 121.759 121.223 -0.008 0.000 2.191 65 L HA -0.146 4.195 4.340 0.001 0.000 0.212 65 L C 1.979 179.004 176.870 0.258 0.000 1.103 65 L CA 1.178 56.071 54.840 0.088 0.000 0.769 65 L CB -0.320 41.692 42.059 -0.079 0.000 0.908 65 L HN 0.256 nan 8.230 nan 0.000 0.438 66 E N -0.470 119.796 120.200 0.110 0.000 2.478 66 E HA -0.135 4.216 4.350 0.001 0.000 0.198 66 E C 1.944 178.677 176.600 0.221 0.000 1.046 66 E CA 1.219 57.734 56.400 0.192 0.000 0.870 66 E CB 0.034 29.743 29.700 0.015 0.000 0.818 66 E HN 0.570 nan 8.360 nan 0.000 0.527 67 T N -1.571 113.099 114.554 0.193 0.000 3.072 67 T HA 0.006 4.357 4.350 0.001 0.000 0.266 67 T C 0.920 175.725 174.700 0.176 0.000 1.127 67 T CA 0.414 62.615 62.100 0.169 0.000 1.107 67 T CB 0.156 69.124 68.868 0.166 0.000 0.910 67 T HN -0.129 nan 8.240 nan 0.000 0.513 68 M N 0.382 120.119 119.600 0.229 0.000 2.819 68 M HA 0.708 5.188 4.480 0.001 0.000 0.300 68 M C 0.625 176.909 176.300 -0.028 0.000 1.237 68 M CA -1.052 54.347 55.300 0.165 0.000 0.813 68 M CB 1.261 33.931 32.600 0.116 0.000 1.755 68 M HN 0.220 nan 8.290 nan 0.000 0.484 69 G N -0.183 108.443 108.800 -0.289 0.000 2.667 69 G HA2 0.608 4.568 3.960 0.001 0.000 0.310 69 G HA3 0.608 4.568 3.960 0.001 0.000 0.310 69 G C -2.509 171.530 174.900 -1.435 0.000 1.259 69 G CA -1.244 43.418 45.100 -0.729 0.000 1.019 69 G HN 0.371 nan 8.290 nan 0.000 0.496 70 P HA -0.085 nan 4.420 nan 0.000 0.218 70 P C 1.426 178.508 177.300 -0.363 0.000 1.148 70 P CA 1.136 63.721 63.100 -0.858 0.000 0.822 70 P CB 0.380 31.849 31.700 -0.385 0.000 0.784 71 E N -0.665 119.383 120.200 -0.253 0.000 2.106 71 E HA -0.157 4.193 4.350 0.001 0.000 0.192 71 E C 1.843 178.294 176.600 -0.249 0.000 0.984 71 E CA 0.676 57.013 56.400 -0.106 0.000 0.806 71 E CB -0.444 29.319 29.700 0.105 0.000 0.750 71 E HN 0.174 nan 8.360 nan 0.000 0.458 72 L N 0.065 120.940 121.223 -0.580 0.000 2.131 72 L HA -0.109 4.232 4.340 0.001 0.000 0.206 72 L C 1.934 178.720 176.870 -0.141 0.000 1.087 72 L CA 0.686 55.155 54.840 -0.619 0.000 0.767 72 L CB -0.219 41.207 42.059 -1.055 0.000 0.917 72 L HN 0.242 nan 8.230 nan 0.000 0.441 73 W N 0.299 121.501 121.300 -0.162 0.000 2.321 73 W HA -0.245 4.415 4.660 0.001 0.000 0.306 73 W C 2.592 179.073 176.519 -0.064 0.000 1.217 73 W CA 1.277 58.571 57.345 -0.086 0.000 1.257 73 W CB -1.265 28.163 29.460 -0.052 0.000 1.145 73 W HN 0.350 nan 8.180 nan 0.000 0.509 74 Q N -0.268 119.618 119.800 0.144 0.000 2.119 74 Q HA -0.124 4.216 4.340 0.001 0.000 0.201 74 Q C 2.336 178.361 176.000 0.042 0.000 0.972 74 Q CA 1.614 57.468 55.803 0.084 0.000 0.847 74 Q CB -0.499 28.267 28.738 0.048 0.000 0.903 74 Q HN 0.197 nan 8.270 nan 0.000 0.433 75 M N -1.213 118.389 119.600 0.003 0.000 2.117 75 M HA -0.192 4.289 4.480 0.001 0.000 0.262 75 M C 1.883 178.192 176.300 0.014 0.000 1.065 75 M CA 1.225 56.520 55.300 -0.008 0.000 1.114 75 M CB -0.024 32.543 32.600 -0.056 0.000 1.361 75 M HN 0.143 nan 8.290 nan 0.000 0.408 76 V N -0.208 119.725 119.914 0.033 0.000 2.307 76 V HA -0.277 3.844 4.120 0.001 0.000 0.245 76 V C 2.328 178.446 176.094 0.041 0.000 1.045 76 V CA 1.932 64.258 62.300 0.043 0.000 1.024 76 V CB -0.822 31.038 31.823 0.062 0.000 0.651 76 V HN 0.477 nan 8.190 nan 0.000 0.449 77 R N -0.204 120.328 120.500 0.053 0.000 2.075 77 R HA -0.149 4.192 4.340 0.001 0.000 0.232 77 R C 1.686 178.006 176.300 0.033 0.000 1.126 77 R CA 1.944 58.070 56.100 0.044 0.000 0.963 77 R CB -0.092 30.242 30.300 0.056 0.000 0.858 77 R HN 0.504 nan 8.270 nan 0.000 0.435 78 D N -1.020 119.399 120.400 0.033 0.000 2.423 78 D HA 0.108 4.749 4.640 0.001 0.000 0.208 78 D C 0.579 176.890 176.300 0.019 0.000 1.068 78 D CA 0.418 54.433 54.000 0.025 0.000 0.860 78 D CB 0.417 41.233 40.800 0.027 0.000 0.992 78 D HN 0.282 nan 8.370 nan 0.000 0.504 79 G N 0.801 109.611 108.800 0.018 0.000 2.616 79 G HA2 0.335 4.296 3.960 0.001 0.000 0.268 79 G HA3 0.335 4.296 3.960 0.001 0.000 0.268 79 G C 0.451 175.358 174.900 0.011 0.000 1.213 79 G CA -0.191 44.917 45.100 0.013 0.000 0.926 79 G HN 0.143 nan 8.290 nan 0.000 0.523 80 S N -0.927 114.778 115.700 0.008 0.000 2.596 80 S HA 0.098 4.569 4.470 0.001 0.000 0.260 80 S C 1.567 176.170 174.600 0.005 0.000 1.336 80 S CA 0.530 58.733 58.200 0.005 0.000 0.993 80 S CB 0.714 63.916 63.200 0.002 0.000 0.923 80 S HN 0.525 nan 8.310 nan 0.000 0.567 81 T N 1.066 115.621 114.554 0.001 0.000 2.635 81 T HA -0.210 4.140 4.350 0.001 0.000 0.267 81 T C 1.926 176.624 174.700 -0.003 0.000 1.040 81 T CA 2.187 64.286 62.100 -0.001 0.000 1.156 81 T CB -0.594 68.271 68.868 -0.005 0.000 0.863 81 T HN 0.773 nan 8.240 nan 0.000 0.430 82 Q N 0.465 120.261 119.800 -0.008 0.000 2.083 82 Q HA -0.033 4.308 4.340 0.001 0.000 0.198 82 Q C 2.218 178.219 176.000 0.001 0.000 0.969 82 Q CA 1.175 56.970 55.803 -0.012 0.000 0.838 82 Q CB -0.464 28.262 28.738 -0.022 0.000 0.900 82 Q HN 0.363 nan 8.270 nan 0.000 0.436 83 V N 0.774 120.691 119.914 0.006 0.000 2.261 83 V HA -0.270 3.851 4.120 0.001 0.000 0.246 83 V C 2.307 178.413 176.094 0.021 0.000 1.047 83 V CA 1.867 64.175 62.300 0.014 0.000 1.015 83 V CB -1.295 30.535 31.823 0.011 0.000 0.642 83 V HN 0.538 nan 8.190 nan 0.000 0.446 84 A N -0.307 122.524 122.820 0.018 0.000 1.902 84 A HA -0.221 4.099 4.320 0.001 0.000 0.217 84 A C 2.189 179.796 177.584 0.038 0.000 1.181 84 A CA 2.153 54.205 52.037 0.024 0.000 0.623 84 A CB -0.601 18.412 19.000 0.021 0.000 0.818 84 A HN 0.487 nan 8.150 nan 0.000 0.443 85 I N -0.377 120.212 120.570 0.032 0.000 2.315 85 I HA -0.269 3.902 4.170 0.001 0.000 0.248 85 I C 2.500 178.671 176.117 0.089 0.000 1.117 85 I CA 1.593 62.917 61.300 0.041 0.000 1.404 85 I CB -0.162 37.841 38.000 0.005 0.000 1.071 85 I HN 0.416 nan 8.210 nan 0.000 0.419 86 Q N 0.007 119.861 119.800 0.089 0.000 2.167 86 Q HA -0.138 4.203 4.340 0.001 0.000 0.202 86 Q C 2.317 178.427 176.000 0.184 0.000 0.970 86 Q CA 1.438 57.344 55.803 0.170 0.000 0.855 86 Q CB -0.274 28.532 28.738 0.114 0.000 0.911 86 Q HN 0.671 nan 8.270 nan 0.000 0.438 87 A N 0.267 123.147 122.820 0.100 0.000 1.898 87 A HA -0.118 4.203 4.320 0.001 0.000 0.216 87 A C 2.290 179.926 177.584 0.086 0.000 1.181 87 A CA 1.148 53.218 52.037 0.056 0.000 0.620 87 A CB -0.578 18.420 19.000 -0.003 0.000 0.819 87 A HN 0.202 nan 8.150 nan 0.000 0.442 88 V N -1.005 118.973 119.914 0.107 0.000 2.407 88 V HA -0.231 3.890 4.120 0.001 0.000 0.248 88 V C 2.278 178.488 176.094 0.194 0.000 1.055 88 V CA 2.010 64.382 62.300 0.120 0.000 1.049 88 V CB -1.012 30.870 31.823 0.098 0.000 0.662 88 V HN 0.605 nan 8.190 nan 0.000 0.455 89 F N 1.715 121.696 119.950 0.052 0.000 2.161 89 F HA -0.187 4.341 4.527 0.001 0.000 0.300 89 F C 2.237 178.087 175.800 0.085 0.000 1.089 89 F CA 1.248 59.291 58.000 0.071 0.000 1.282 89 F CB -0.718 38.328 39.000 0.077 0.000 1.010 89 F HN 0.094 nan 8.300 nan 0.000 0.485 90 A N 0.125 122.967 122.820 0.037 0.000 1.897 90 A HA 0.062 4.383 4.320 0.001 0.000 0.215 90 A C 2.453 180.042 177.584 0.009 0.000 1.181 90 A CA 1.571 53.570 52.037 -0.062 0.000 0.620 90 A CB -1.499 17.520 19.000 0.033 0.000 0.821 90 A HN 0.443 nan 8.150 nan 0.000 0.443 91 A N -0.043 122.818 122.820 0.069 0.000 1.933 91 A HA 0.138 4.458 4.320 0.001 0.000 0.218 91 A C 2.464 180.115 177.584 0.112 0.000 1.175 91 A CA 2.094 54.191 52.037 0.100 0.000 0.628 91 A CB -0.917 18.142 19.000 0.099 0.000 0.814 91 A HN 1.020 nan 8.150 nan 0.000 0.444 92 A N -0.177 122.704 122.820 0.101 0.000 1.930 92 A HA -0.022 4.299 4.320 0.001 0.000 0.217 92 A C 2.099 179.769 177.584 0.143 0.000 1.175 92 A CA 1.394 53.513 52.037 0.137 0.000 0.627 92 A CB -0.552 18.552 19.000 0.173 0.000 0.815 92 A HN 0.492 nan 8.150 nan 0.000 0.443 93 I N -0.543 120.039 120.570 0.020 0.000 2.142 93 I HA -0.279 3.892 4.170 0.001 0.000 0.240 93 I C 2.511 178.732 176.117 0.173 0.000 1.078 93 I CA 1.910 63.222 61.300 0.019 0.000 1.343 93 I CB -0.268 37.609 38.000 -0.204 0.000 1.046 93 I HN 0.319 nan 8.210 nan 0.000 0.405 94 K N 0.044 120.539 120.400 0.159 0.000 2.074 94 K HA -0.296 4.024 4.320 0.001 0.000 0.209 94 K C 2.361 179.068 176.600 0.179 0.000 1.048 94 K CA 1.675 58.080 56.287 0.197 0.000 0.926 94 K CB -0.265 32.332 32.500 0.162 0.000 0.713 94 K HN 0.435 nan 8.250 nan 0.000 0.444 95 H N -0.844 118.283 119.070 0.096 0.000 2.470 95 H HA 0.033 4.590 4.556 0.001 0.000 0.289 95 H C -0.241 175.141 175.328 0.090 0.000 1.033 95 H CA 1.021 57.117 56.048 0.079 0.000 1.331 95 H CB 0.365 30.173 29.762 0.077 0.000 1.414 95 H HN 0.060 nan 8.280 nan 0.000 0.545 96 S N 0.309 116.105 115.700 0.160 0.000 2.718 96 S HA 0.211 4.682 4.470 0.001 0.000 0.294 96 S C 0.685 175.422 174.600 0.227 0.000 1.157 96 S CA -0.579 57.714 58.200 0.155 0.000 1.121 96 S CB 1.025 64.378 63.200 0.254 0.000 1.015 96 S HN 0.301 nan 8.310 nan 0.000 0.479 97 T N 4.904 119.558 114.554 0.166 0.000 2.803 97 T HA -0.119 4.232 4.350 0.001 0.000 0.269 97 T C 1.740 176.730 174.700 0.483 0.000 1.052 97 T CA 1.481 63.734 62.100 0.256 0.000 1.136 97 T CB -0.306 68.553 68.868 -0.016 0.000 0.864 97 T HN 0.563 nan 8.240 nan 0.000 0.467 98 L N 0.798 122.315 121.223 0.491 0.000 2.017 98 L HA 0.021 4.362 4.340 0.001 0.000 0.208 98 L C 2.146 179.313 176.870 0.496 0.000 1.073 98 L CA 1.459 56.629 54.840 0.549 0.000 0.745 98 L CB -0.646 41.663 42.059 0.417 0.000 0.894 98 L HN 0.174 nan 8.230 nan 0.000 0.432 99 L N -0.326 121.130 121.223 0.389 0.000 2.005 99 L HA 0.031 4.372 4.340 0.001 0.000 0.207 99 L C 2.365 179.397 176.870 0.270 0.000 1.072 99 L CA 2.145 57.180 54.840 0.326 0.000 0.744 99 L CB -1.472 40.738 42.059 0.250 0.000 0.895 99 L HN 0.279 nan 8.230 nan 0.000 0.433 100 G N -1.096 107.858 108.800 0.257 0.000 2.476 100 G HA2 -0.314 3.647 3.960 0.001 0.000 0.218 100 G HA3 -0.314 3.647 3.960 0.001 0.000 0.218 100 G C 1.253 176.231 174.900 0.130 0.000 1.164 100 G CA 1.014 46.188 45.100 0.122 0.000 0.768 100 G HN 0.445 nan 8.290 nan 0.000 0.560 101 D N -0.424 120.189 120.400 0.356 0.000 2.178 101 D HA -0.059 4.582 4.640 0.001 0.000 0.202 101 D C 1.920 178.332 176.300 0.186 0.000 0.974 101 D CA 0.174 54.396 54.000 0.370 0.000 0.841 101 D CB -0.307 40.870 40.800 0.630 0.000 0.953 101 D HN 0.212 nan 8.370 nan 0.000 0.478 102 F N 1.166 121.002 119.950 -0.190 0.000 2.095 102 F HA -0.136 4.391 4.527 0.001 0.000 0.298 102 F C 1.985 177.597 175.800 -0.313 0.000 1.104 102 F CA 1.104 58.717 58.000 -0.646 0.000 1.232 102 F CB -0.513 38.213 39.000 -0.457 0.000 0.987 102 F HN -0.074 nan 8.300 nan 0.000 0.475 103 L N -0.426 120.665 121.223 -0.219 0.000 2.005 103 L HA -0.200 4.141 4.340 0.001 0.000 0.207 103 L C 2.307 179.039 176.870 -0.231 0.000 1.072 103 L CA 1.833 56.498 54.840 -0.292 0.000 0.744 103 L CB -0.843 41.100 42.059 -0.193 0.000 0.895 103 L HN 0.054 nan 8.230 nan 0.000 0.433 104 D N 0.106 120.421 120.400 -0.141 0.000 2.097 104 D HA -0.149 4.492 4.640 0.001 0.000 0.195 104 D C 2.049 178.316 176.300 -0.054 0.000 0.989 104 D CA 1.452 55.397 54.000 -0.092 0.000 0.827 104 D CB 0.086 40.857 40.800 -0.048 0.000 0.966 104 D HN 0.206 nan 8.370 nan 0.000 0.456 105 L N -0.905 120.302 121.223 -0.027 0.000 2.554 105 L HA 0.179 4.520 4.340 0.001 0.000 0.225 105 L C 1.872 178.719 176.870 -0.038 0.000 1.104 105 L CA -0.030 54.821 54.840 0.019 0.000 0.866 105 L CB 0.886 43.024 42.059 0.133 0.000 1.047 105 L HN 0.006 nan 8.230 nan 0.000 0.468 106 V N -1.585 118.220 119.914 -0.183 0.000 3.161 106 V HA 0.009 4.130 4.120 0.001 0.000 0.221 106 V C 2.036 177.934 176.094 -0.326 0.000 1.296 106 V CA 0.557 62.710 62.300 -0.245 0.000 1.306 106 V CB 0.901 32.561 31.823 -0.272 0.000 1.171 106 V HN -0.001 nan 8.190 nan 0.000 0.513 107 V N 1.799 121.398 119.914 -0.525 0.000 2.287 107 V HA -0.252 3.869 4.120 0.001 0.000 0.248 107 V C 2.627 178.678 176.094 -0.072 0.000 1.053 107 V CA 2.821 64.891 62.300 -0.382 0.000 1.027 107 V CB -1.107 30.409 31.823 -0.513 0.000 0.646 107 V HN 0.606 nan 8.190 nan 0.000 0.447 108 R N 0.182 120.640 120.500 -0.069 0.000 2.096 108 R HA -0.260 4.081 4.340 0.001 0.000 0.240 108 R C 2.074 178.425 176.300 0.085 0.000 1.139 108 R CA 2.467 58.593 56.100 0.044 0.000 0.952 108 R CB -0.477 29.808 30.300 -0.024 0.000 0.854 108 R HN 0.525 nan 8.270 nan 0.000 0.436 109 D N -0.225 120.182 120.400 0.011 0.000 2.224 109 D HA -0.108 4.533 4.640 0.001 0.000 0.205 109 D C 1.878 178.185 176.300 0.012 0.000 0.965 109 D CA 0.667 54.678 54.000 0.019 0.000 0.852 109 D CB 0.131 40.932 40.800 0.000 0.000 0.947 109 D HN 0.198 nan 8.370 nan 0.000 0.494 110 Q N -0.620 119.155 119.800 -0.041 0.000 2.170 110 Q HA -0.117 4.224 4.340 0.001 0.000 0.203 110 Q C 1.639 177.561 176.000 -0.129 0.000 0.976 110 Q CA 0.707 56.440 55.803 -0.116 0.000 0.858 110 Q CB -0.441 28.157 28.738 -0.232 0.000 0.907 110 Q HN 0.435 nan 8.270 nan 0.000 0.433 111 F N 0.231 120.154 119.950 -0.046 0.000 2.722 111 F HA -0.048 4.479 4.527 0.001 0.000 0.298 111 F C 2.241 178.029 175.800 -0.020 0.000 1.175 111 F CA 0.523 58.504 58.000 -0.033 0.000 1.462 111 F CB -0.009 38.980 39.000 -0.018 0.000 1.111 111 F HN -0.011 nan 8.300 nan 0.000 0.592 112 R N -0.503 120.065 120.500 0.113 0.000 2.173 112 R HA 0.079 4.420 4.340 0.001 0.000 0.208 112 R C 1.015 177.361 176.300 0.076 0.000 1.035 112 R CA 0.092 56.246 56.100 0.091 0.000 1.004 112 R CB 0.107 30.450 30.300 0.071 0.000 0.917 112 R HN 0.179 nan 8.270 nan 0.000 0.462 113 M N 0.066 119.687 119.600 0.034 0.000 2.228 113 M HA -0.030 4.450 4.480 0.001 0.000 0.303 113 M C -0.162 176.187 176.300 0.082 0.000 1.099 113 M CA 0.399 55.728 55.300 0.049 0.000 1.171 113 M CB 0.242 32.839 32.600 -0.006 0.000 1.412 113 M HN -0.129 nan 8.290 nan 0.000 0.447 114 F N 1.806 121.762 119.950 0.010 0.000 2.394 114 F HA 0.322 4.850 4.527 0.001 0.000 0.340 114 F C 0.265 176.066 175.800 0.001 0.000 1.105 114 F CA -0.059 57.949 58.000 0.014 0.000 1.124 114 F CB 0.564 39.575 39.000 0.017 0.000 1.145 114 F HN 0.427 nan 8.300 nan 0.000 0.505 115 R N 2.567 122.836 120.500 -0.384 0.000 3.079 115 R HA -0.139 4.202 4.340 0.001 0.000 0.254 115 R C -2.711 173.499 176.300 -0.150 0.000 0.900 115 R CA -0.088 55.887 56.100 -0.207 0.000 0.641 115 R CB -2.119 28.175 30.300 -0.009 0.000 1.307 115 R HN 0.301 nan 8.270 nan 0.000 0.477 116 P HA -0.010 nan 4.420 nan 0.000 0.266 116 P C -0.077 177.091 177.300 -0.218 0.000 1.195 116 P CA 0.367 63.303 63.100 -0.273 0.000 0.768 116 P CB 0.586 31.959 31.700 -0.545 0.000 0.838 117 D N 1.530 121.840 120.400 -0.150 0.000 2.566 117 D HA 0.526 5.166 4.640 0.001 0.000 0.254 117 D C -1.314 174.959 176.300 -0.046 0.000 1.090 117 D CA -0.761 53.205 54.000 -0.058 0.000 1.034 117 D CB 0.716 41.532 40.800 0.027 0.000 1.434 117 D HN 0.103 nan 8.370 nan 0.000 0.509 118 L N 0.148 121.411 121.223 0.067 0.000 2.511 118 L HA 0.386 4.727 4.340 0.001 0.000 0.252 118 L C -2.723 174.239 176.870 0.153 0.000 1.542 118 L CA -1.431 53.458 54.840 0.082 0.000 0.822 118 L CB 1.088 43.161 42.059 0.023 0.000 1.050 118 L HN 0.250 nan 8.230 nan 0.000 0.516 119 P HA 0.126 nan 4.420 nan 0.000 0.272 119 P C 0.408 177.710 177.300 0.002 0.000 1.230 119 P CA -0.217 62.922 63.100 0.065 0.000 0.788 119 P CB 0.832 32.611 31.700 0.133 0.000 0.949 120 R N 2.177 122.554 120.500 -0.206 0.000 2.139 120 R HA -0.181 4.160 4.340 0.001 0.000 0.243 120 R C 2.044 178.417 176.300 0.122 0.000 1.145 120 R CA 1.909 57.941 56.100 -0.113 0.000 0.976 120 R CB -0.822 29.324 30.300 -0.257 0.000 0.866 120 R HN 0.629 nan 8.270 nan 0.000 0.449 121 K N 0.192 120.649 120.400 0.095 0.000 2.218 121 K HA -0.118 4.203 4.320 0.001 0.000 0.205 121 K C 2.021 178.709 176.600 0.146 0.000 1.046 121 K CA 1.623 57.972 56.287 0.105 0.000 0.933 121 K CB -0.287 32.258 32.500 0.075 0.000 0.728 121 K HN 0.123 nan 8.250 nan 0.000 0.454 122 M N -0.284 119.438 119.600 0.202 0.000 2.200 122 M HA -0.093 4.388 4.480 0.001 0.000 0.265 122 M C 2.149 178.682 176.300 0.388 0.000 1.066 122 M CA 1.359 56.812 55.300 0.255 0.000 1.127 122 M CB -0.549 32.195 32.600 0.241 0.000 1.379 122 M HN 0.440 nan 8.290 nan 0.000 0.420 123 W N 2.285 123.731 121.300 0.243 0.000 2.379 123 W HA -0.200 4.461 4.660 0.001 0.000 0.307 123 W C 1.221 177.787 176.519 0.078 0.000 1.200 123 W CA 1.677 59.068 57.345 0.076 0.000 1.297 123 W CB -0.352 29.115 29.460 0.012 0.000 1.140 123 W HN 0.246 nan 8.180 nan 0.000 0.507 124 D N 0.347 120.799 120.400 0.087 0.000 2.106 124 D HA -0.261 4.380 4.640 0.001 0.000 0.191 124 D C 2.220 178.451 176.300 -0.115 0.000 0.997 124 D CA 2.221 56.199 54.000 -0.038 0.000 0.834 124 D CB -0.636 40.199 40.800 0.058 0.000 0.956 124 D HN 0.340 nan 8.370 nan 0.000 0.448 125 Q N -1.357 118.429 119.800 -0.024 0.000 2.172 125 Q HA -0.135 4.206 4.340 0.001 0.000 0.200 125 Q C 1.879 177.843 176.000 -0.061 0.000 0.964 125 Q CA 0.684 56.471 55.803 -0.026 0.000 0.855 125 Q CB -0.137 28.619 28.738 0.030 0.000 0.918 125 Q HN 0.450 nan 8.270 nan 0.000 0.444 126 Y N 1.321 121.508 120.300 -0.189 0.000 2.145 126 Y HA -0.216 4.335 4.550 0.001 0.000 0.286 126 Y C 1.728 177.362 175.900 -0.443 0.000 1.145 126 Y CA 1.347 59.292 58.100 -0.259 0.000 1.148 126 Y CB -0.247 38.102 38.460 -0.186 0.000 0.981 126 Y HN -0.006 nan 8.280 nan 0.000 0.507 127 L N 0.192 120.971 121.223 -0.740 0.000 2.012 127 L HA -0.262 4.079 4.340 0.001 0.000 0.210 127 L C 2.467 179.053 176.870 -0.473 0.000 1.073 127 L CA 1.960 56.353 54.840 -0.745 0.000 0.748 127 L CB -0.680 41.000 42.059 -0.632 0.000 0.891 127 L HN 0.335 nan 8.230 nan 0.000 0.431 128 E N -0.390 119.623 120.200 -0.311 0.000 2.086 128 E HA -0.338 4.013 4.350 0.001 0.000 0.200 128 E C 2.203 178.679 176.600 -0.208 0.000 1.012 128 E CA 1.719 57.999 56.400 -0.201 0.000 0.812 128 E CB -0.074 29.551 29.700 -0.125 0.000 0.743 128 E HN 0.379 nan 8.360 nan 0.000 0.453 129 Q N -0.021 119.635 119.800 -0.240 0.000 2.084 129 Q HA -0.148 4.193 4.340 0.001 0.000 0.202 129 Q C 2.189 178.022 176.000 -0.277 0.000 0.978 129 Q CA 1.528 57.204 55.803 -0.212 0.000 0.844 129 Q CB -0.227 28.404 28.738 -0.178 0.000 0.898 129 Q HN 0.307 nan 8.270 nan 0.000 0.426 130 C N 0.028 119.009 119.300 -0.531 0.000 2.413 130 C HA -0.111 4.350 4.460 0.001 0.000 0.276 130 C C 2.495 177.360 174.990 -0.207 0.000 1.248 130 C CA 0.607 59.275 59.018 -0.585 0.000 1.742 130 C CB -0.861 26.170 27.740 -1.182 0.000 2.017 130 C HN 0.490 nan 8.230 nan 0.000 0.481 131 R N 1.061 121.434 120.500 -0.212 0.000 2.083 131 R HA -0.135 4.206 4.340 0.001 0.000 0.237 131 R C 1.924 178.191 176.300 -0.057 0.000 1.137 131 R CA 1.737 57.776 56.100 -0.102 0.000 0.951 131 R CB -1.241 28.993 30.300 -0.110 0.000 0.851 131 R HN 0.587 nan 8.270 nan 0.000 0.434 132 N N 1.094 119.751 118.700 -0.071 0.000 2.094 132 N HA -0.184 4.557 4.740 0.001 0.000 0.191 132 N C 1.645 177.145 175.510 -0.015 0.000 1.023 132 N CA 1.643 54.667 53.050 -0.042 0.000 0.857 132 N CB -0.071 38.386 38.487 -0.049 0.000 1.013 132 N HN 0.158 nan 8.380 nan 0.000 0.426 133 R N -1.263 119.238 120.500 0.001 0.000 2.200 133 R HA 0.040 4.381 4.340 0.001 0.000 0.208 133 R C -0.344 175.989 176.300 0.054 0.000 1.033 133 R CA 0.573 56.700 56.100 0.045 0.000 1.000 133 R CB 0.091 30.455 30.300 0.108 0.000 0.906 133 R HN 0.191 nan 8.270 nan 0.000 0.462 134 D N -0.083 120.357 120.400 0.066 0.000 2.408 134 D HA 0.179 4.820 4.640 0.001 0.000 0.261 134 D C -2.114 174.196 176.300 0.017 0.000 1.190 134 D CA -2.430 51.597 54.000 0.046 0.000 0.910 134 D CB 1.618 42.489 40.800 0.118 0.000 1.097 134 D HN -0.184 nan 8.370 nan 0.000 0.522 135 P HA 0.002 nan 4.420 nan 0.000 0.228 135 P C 1.098 178.394 177.300 -0.007 0.000 1.151 135 P CA 0.693 63.789 63.100 -0.006 0.000 0.770 135 P CB 0.313 32.007 31.700 -0.010 0.000 0.786 136 L N -3.081 118.137 121.223 -0.007 0.000 2.607 136 L HA 0.181 4.522 4.340 0.001 0.000 0.228 136 L C 1.424 178.294 176.870 0.000 0.000 1.123 136 L CA -0.297 54.538 54.840 -0.009 0.000 0.890 136 L CB -0.355 41.691 42.059 -0.020 0.000 1.103 136 L HN 0.029 nan 8.230 nan 0.000 0.468 143 S N 0.204 115.920 115.700 0.027 0.000 2.382 143 S HA -0.138 4.333 4.470 0.001 0.000 0.228 143 S C 1.823 176.442 174.600 0.033 0.000 1.027 143 S CA 2.235 60.451 58.200 0.026 0.000 0.991 143 S CB -0.585 62.627 63.200 0.020 0.000 0.823 143 S HN 0.198 nan 8.310 nan 0.000 0.469 144 T N 2.655 117.232 114.554 0.038 0.000 2.737 144 T HA 0.117 4.467 4.350 0.001 0.000 0.265 144 T C 2.283 177.022 174.700 0.066 0.000 1.038 144 T CA 1.359 63.489 62.100 0.049 0.000 1.144 144 T CB -0.995 67.904 68.868 0.051 0.000 0.866 144 T HN 0.643 nan 8.240 nan 0.000 0.434 145 A N 2.760 125.624 122.820 0.073 0.000 1.892 145 A HA -0.221 4.099 4.320 0.001 0.000 0.218 145 A C 2.290 179.938 177.584 0.106 0.000 1.188 145 A CA 1.740 53.843 52.037 0.110 0.000 0.631 145 A CB -0.765 18.292 19.000 0.095 0.000 0.822 145 A HN 0.455 nan 8.150 nan 0.000 0.447 146 N N -0.298 118.440 118.700 0.064 0.000 2.188 146 N HA -0.119 4.622 4.740 0.001 0.000 0.184 146 N C 1.682 177.199 175.510 0.011 0.000 1.018 146 N CA 1.424 54.495 53.050 0.036 0.000 0.858 146 N CB -0.253 38.248 38.487 0.023 0.000 0.989 146 N HN 0.561 nan 8.380 nan 0.000 0.426 147 K N 0.673 121.085 120.400 0.019 0.000 2.097 147 K HA -0.069 4.252 4.320 0.001 0.000 0.205 147 K C 1.988 178.586 176.600 -0.003 0.000 1.050 147 K CA 0.416 56.708 56.287 0.009 0.000 0.938 147 K CB -0.188 32.324 32.500 0.019 0.000 0.718 147 K HN 0.002 nan 8.250 nan 0.000 0.442 148 L N 1.468 122.705 121.223 0.023 0.000 1.989 148 L HA -0.204 4.136 4.340 0.001 0.000 0.211 148 L C 2.249 179.031 176.870 -0.147 0.000 1.071 148 L CA 2.030 56.883 54.840 0.022 0.000 0.749 148 L CB -0.813 41.334 42.059 0.147 0.000 0.890 148 L HN 0.137 nan 8.230 nan 0.000 0.431 149 A N -1.066 121.642 122.820 -0.186 0.000 1.902 149 A HA -0.223 4.098 4.320 0.001 0.000 0.217 149 A C 2.012 179.416 177.584 -0.299 0.000 1.181 149 A CA 1.836 53.549 52.037 -0.540 0.000 0.623 149 A CB -0.903 17.916 19.000 -0.302 0.000 0.818 149 A HN 0.531 nan 8.150 nan 0.000 0.443 150 D N -0.809 119.504 120.400 -0.145 0.000 2.123 150 D HA -0.150 4.491 4.640 0.001 0.000 0.196 150 D C 1.974 178.250 176.300 -0.041 0.000 0.992 150 D CA 1.372 55.332 54.000 -0.067 0.000 0.833 150 D CB -0.694 40.083 40.800 -0.039 0.000 0.954 150 D HN 0.459 nan 8.370 nan 0.000 0.455 151 C N -0.079 119.178 119.300 -0.072 0.000 2.453 151 C HA -0.060 4.401 4.460 0.001 0.000 0.277 151 C C 2.792 177.734 174.990 -0.080 0.000 1.262 151 C CA 0.375 59.364 59.018 -0.047 0.000 1.718 151 C CB -0.905 26.820 27.740 -0.025 0.000 2.031 151 C HN 0.116 nan 8.230 nan 0.000 0.480 152 V N -0.135 119.648 119.914 -0.220 0.000 2.287 152 V HA -0.233 3.888 4.120 0.001 0.000 0.248 152 V C 2.167 178.125 176.094 -0.227 0.000 1.053 152 V CA 2.470 64.586 62.300 -0.307 0.000 1.027 152 V CB -1.002 30.352 31.823 -0.781 0.000 0.646 152 V HN 0.620 nan 8.190 nan 0.000 0.447 153 Y N -0.054 120.096 120.300 -0.250 0.000 2.293 153 Y HA -0.151 4.400 4.550 0.001 0.000 0.291 153 Y C 2.659 178.541 175.900 -0.030 0.000 1.137 153 Y CA 1.787 59.822 58.100 -0.108 0.000 1.202 153 Y CB -0.319 38.070 38.460 -0.119 0.000 0.990 153 Y HN 0.097 nan 8.280 nan 0.000 0.537 154 R N 0.480 121.038 120.500 0.097 0.000 2.081 154 R HA -0.156 4.184 4.340 0.001 0.000 0.235 154 R C 2.053 178.370 176.300 0.029 0.000 1.131 154 R CA 1.622 57.758 56.100 0.060 0.000 0.960 154 R CB -0.501 29.820 30.300 0.035 0.000 0.856 154 R HN 0.322 nan 8.270 nan 0.000 0.436 155 I N 0.710 121.289 120.570 0.016 0.000 2.208 155 I HA -0.335 3.836 4.170 0.001 0.000 0.245 155 I C 2.034 178.121 176.117 -0.050 0.000 1.097 155 I CA 1.343 62.648 61.300 0.009 0.000 1.363 155 I CB -0.156 37.890 38.000 0.077 0.000 1.051 155 I HN 0.271 nan 8.210 nan 0.000 0.413 156 L N -0.535 120.675 121.223 -0.021 0.000 2.156 156 L HA -0.151 4.189 4.340 0.001 0.000 0.208 156 L C 2.513 179.402 176.870 0.031 0.000 1.095 156 L CA 0.700 55.538 54.840 -0.003 0.000 0.770 156 L CB -0.487 41.562 42.059 -0.016 0.000 0.914 156 L HN 0.093 nan 8.230 nan 0.000 0.439 157 V N 0.025 119.967 119.914 0.048 0.000 2.307 157 V HA -0.252 3.869 4.120 0.001 0.000 0.245 157 V C 2.354 178.441 176.094 -0.011 0.000 1.045 157 V CA 1.706 64.034 62.300 0.046 0.000 1.024 157 V CB -0.353 31.511 31.823 0.068 0.000 0.651 157 V HN 0.447 nan 8.190 nan 0.000 0.449 158 E N -0.393 119.787 120.200 -0.033 0.000 2.058 158 E HA -0.214 4.137 4.350 0.001 0.000 0.194 158 E C 2.220 178.753 176.600 -0.112 0.000 0.997 158 E CA 1.602 57.968 56.400 -0.058 0.000 0.801 158 E CB -0.291 29.381 29.700 -0.047 0.000 0.746 158 E HN 0.447 nan 8.360 nan 0.000 0.450 159 V N -0.474 119.317 119.914 -0.205 0.000 2.871 159 V HA 0.029 4.150 4.120 0.001 0.000 0.256 159 V C 1.272 177.223 176.094 -0.238 0.000 1.082 159 V CA 1.754 63.868 62.300 -0.310 0.000 1.105 159 V CB 0.074 31.461 31.823 -0.727 0.000 0.713 159 V HN 0.532 nan 8.190 nan 0.000 0.473 160 G N -1.583 107.131 108.800 -0.144 0.000 2.184 160 G HA2 -0.321 3.639 3.960 0.001 0.000 0.206 160 G HA3 -0.321 3.639 3.960 0.001 0.000 0.206 160 G C 0.507 175.366 174.900 -0.069 0.000 0.995 160 G CA 0.354 45.390 45.100 -0.107 0.000 0.651 160 G HN 0.502 nan 8.290 nan 0.000 0.511 161 Y N 0.278 120.548 120.300 -0.050 0.000 2.274 161 Y HA 0.229 4.780 4.550 0.001 0.000 0.290 161 Y C 1.967 177.901 175.900 0.057 0.000 1.145 161 Y CA 1.529 59.652 58.100 0.038 0.000 1.203 161 Y CB 0.083 38.567 38.460 0.040 0.000 0.984 161 Y HN 0.380 nan 8.280 nan 0.000 0.533 168 Y N 2.290 122.604 120.300 0.023 0.000 3.515 168 Y HA -0.211 4.340 4.550 0.001 0.000 0.214 168 Y C 0.779 176.697 175.900 0.031 0.000 1.166 168 Y CA 0.009 58.145 58.100 0.060 0.000 1.435 168 Y CB -1.865 36.654 38.460 0.099 0.000 1.414 168 Y HN 0.464 nan 8.280 nan 0.000 0.608 169 R N 0.487 121.046 120.500 0.098 0.000 2.537 169 R HA 0.294 4.634 4.340 0.001 0.000 0.280 169 R C 0.255 176.569 176.300 0.023 0.000 1.058 169 R CA -0.281 55.836 56.100 0.029 0.000 1.057 169 R CB 0.458 30.756 30.300 -0.003 0.000 0.973 169 R HN 0.247 nan 8.270 nan 0.000 0.438 170 L N 2.745 123.924 121.223 -0.073 0.000 2.343 170 L HA 0.428 4.769 4.340 0.001 0.000 0.275 170 L C 0.335 177.215 176.870 0.017 0.000 1.056 170 L CA -0.272 54.518 54.840 -0.083 0.000 0.804 170 L CB 1.269 43.036 42.059 -0.487 0.000 1.203 170 L HN 0.420 nan 8.230 nan 0.000 0.440 171 K N 1.025 121.556 120.400 0.219 0.000 2.435 171 K HA 0.447 4.768 4.320 0.001 0.000 0.251 171 K C -0.623 176.181 176.600 0.339 0.000 0.954 171 K CA -0.599 55.828 56.287 0.233 0.000 0.820 171 K CB 2.020 34.567 32.500 0.079 0.000 1.292 171 K HN 0.682 nan 8.250 nan 0.000 0.436 172 S N 0.781 116.596 115.700 0.193 0.000 2.576 172 S HA 0.384 4.855 4.470 0.001 0.000 0.276 172 S C -0.017 174.464 174.600 -0.197 0.000 1.339 172 S CA -0.662 57.482 58.200 -0.094 0.000 1.039 172 S CB 0.889 64.007 63.200 -0.137 0.000 0.902 172 S HN 0.434 nan 8.310 nan 0.000 0.516 173 V N -0.128 119.563 119.914 -0.372 0.000 2.623 173 V HA 0.725 4.846 4.120 0.001 0.000 0.304 173 V C -0.504 175.433 176.094 -0.262 0.000 1.054 173 V CA -1.256 60.825 62.300 -0.365 0.000 0.882 173 V CB 1.378 32.841 31.823 -0.600 0.000 1.002 173 V HN 1.022 nan 8.190 nan 0.000 0.424 174 R N 5.524 125.928 120.500 -0.161 0.000 2.242 174 R HA 0.496 4.837 4.340 0.001 0.000 0.334 174 R C -0.380 175.876 176.300 -0.074 0.000 1.071 174 R CA -0.366 55.674 56.100 -0.100 0.000 0.922 174 R CB 0.302 30.559 30.300 -0.071 0.000 1.023 174 R HN 0.749 nan 8.270 nan 0.000 0.458 175 I N 4.276 124.821 120.570 -0.042 0.000 2.496 175 I HA 0.033 4.203 4.170 0.001 0.000 0.285 175 I C 0.525 176.645 176.117 0.005 0.000 1.080 175 I CA 0.200 61.502 61.300 0.003 0.000 1.404 175 I CB 0.609 38.638 38.000 0.048 0.000 1.403 175 I HN 0.892 nan 8.210 nan 0.000 0.539 176 S N 4.263 119.971 115.700 0.012 0.000 2.558 176 S HA 0.082 4.553 4.470 0.001 0.000 0.288 176 S C 1.425 176.037 174.600 0.020 0.000 1.318 176 S CA -0.095 58.112 58.200 0.011 0.000 1.056 176 S CB 0.963 64.171 63.200 0.014 0.000 0.853 176 S HN 0.860 nan 8.310 nan 0.000 0.505 177 G N 1.339 110.147 108.800 0.014 0.000 2.450 177 G HA2 -0.203 3.758 3.960 0.001 0.000 0.220 177 G HA3 -0.203 3.758 3.960 0.001 0.000 0.220 177 G C 1.168 176.086 174.900 0.030 0.000 1.130 177 G CA 0.846 45.956 45.100 0.017 0.000 0.760 177 G HN 0.873 nan 8.290 nan 0.000 0.557 178 E N -0.391 119.828 120.200 0.032 0.000 2.077 178 E HA -0.080 4.271 4.350 0.001 0.000 0.193 178 E C 2.662 179.304 176.600 0.071 0.000 0.989 178 E CA 0.861 57.288 56.400 0.044 0.000 0.800 178 E CB -0.013 29.706 29.700 0.031 0.000 0.746 178 E HN 0.275 nan 8.360 nan 0.000 0.452 179 V N 0.831 120.783 119.914 0.064 0.000 2.323 179 V HA -0.254 3.867 4.120 0.001 0.000 0.244 179 V C 2.330 178.496 176.094 0.121 0.000 1.041 179 V CA 1.291 63.644 62.300 0.089 0.000 1.025 179 V CB -0.306 31.559 31.823 0.071 0.000 0.656 179 V HN 0.392 nan 8.190 nan 0.000 0.451 180 M N -0.286 119.361 119.600 0.077 0.000 2.159 180 M HA -0.133 4.347 4.480 0.001 0.000 0.263 180 M C 2.483 178.815 176.300 0.053 0.000 1.063 180 M CA 1.913 57.248 55.300 0.059 0.000 1.110 180 M CB -1.598 31.020 32.600 0.031 0.000 1.374 180 M HN 0.455 nan 8.290 nan 0.000 0.411 181 S N -0.341 115.393 115.700 0.056 0.000 2.368 181 S HA -0.188 4.283 4.470 0.001 0.000 0.225 181 S C 2.015 176.637 174.600 0.036 0.000 1.030 181 S CA 1.081 59.303 58.200 0.036 0.000 0.999 181 S CB -0.432 62.790 63.200 0.035 0.000 0.844 181 S HN 0.505 nan 8.310 nan 0.000 0.459 182 Y N 1.858 122.149 120.300 -0.015 0.000 2.128 182 Y HA -0.101 4.450 4.550 0.001 0.000 0.284 182 Y C 1.921 177.807 175.900 -0.022 0.000 1.154 182 Y CA 1.905 59.992 58.100 -0.023 0.000 1.149 182 Y CB -0.411 38.035 38.460 -0.023 0.000 0.976 182 Y HN 0.256 nan 8.280 nan 0.000 0.505 183 L N -0.171 121.090 121.223 0.064 0.000 2.046 183 L HA -0.227 4.114 4.340 0.001 0.000 0.208 183 L C 2.686 179.500 176.870 -0.094 0.000 1.077 183 L CA 1.502 56.339 54.840 -0.005 0.000 0.747 183 L CB -0.540 41.567 42.059 0.079 0.000 0.896 183 L HN 0.183 nan 8.230 nan 0.000 0.432 184 R N 0.193 120.652 120.500 -0.067 0.000 2.070 184 R HA -0.166 4.175 4.340 0.001 0.000 0.233 184 R C 2.117 178.351 176.300 -0.111 0.000 1.137 184 R CA 1.532 57.591 56.100 -0.068 0.000 0.945 184 R CB -0.390 29.885 30.300 -0.041 0.000 0.845 184 R HN 0.461 nan 8.270 nan 0.000 0.430 185 E N 0.326 120.435 120.200 -0.150 0.000 2.204 185 E HA -0.098 4.253 4.350 0.001 0.000 0.195 185 E C 1.045 177.507 176.600 -0.230 0.000 0.990 185 E CA 0.659 56.956 56.400 -0.171 0.000 0.821 185 E CB 0.005 29.608 29.700 -0.163 0.000 0.750 185 E HN 0.335 nan 8.360 nan 0.000 0.477 186 N N 0.852 119.352 118.700 -0.334 0.000 2.235 186 N HA 0.034 4.774 4.740 0.001 0.000 0.209 186 N C -0.478 174.926 175.510 -0.176 0.000 1.122 186 N CA 0.048 52.904 53.050 -0.323 0.000 0.845 186 N CB 0.559 38.699 38.487 -0.578 0.000 1.004 186 N HN 0.111 nan 8.380 nan 0.000 0.499 187 N N 1.242 119.866 118.700 -0.126 0.000 2.776 187 N HA -0.133 4.608 4.740 0.001 0.000 0.250 187 N C -0.889 174.599 175.510 -0.037 0.000 1.112 187 N CA 0.592 53.602 53.050 -0.068 0.000 0.733 187 N CB -1.071 37.380 38.487 -0.059 0.000 1.097 187 N HN 0.391 nan 8.380 nan 0.000 0.558 188 E N 1.462 121.640 120.200 -0.036 0.000 2.110 188 E HA 0.047 4.398 4.350 0.001 0.000 0.300 188 E C 1.419 178.040 176.600 0.035 0.000 1.278 188 E CA -0.143 56.265 56.400 0.014 0.000 1.365 188 E CB 0.278 29.997 29.700 0.031 0.000 1.283 188 E HN 0.293 nan 8.360 nan 0.000 0.490 189 Q N -0.160 119.664 119.800 0.040 0.000 2.096 189 Q HA -0.245 4.096 4.340 0.001 0.000 0.208 189 Q C 1.834 177.880 176.000 0.076 0.000 0.993 189 Q CA 1.590 57.421 55.803 0.047 0.000 0.862 189 Q CB -0.682 28.087 28.738 0.051 0.000 0.915 189 Q HN 0.575 nan 8.270 nan 0.000 0.416 190 Y N 1.332 121.625 120.300 -0.011 0.000 2.184 190 Y HA -0.155 4.395 4.550 0.001 0.000 0.290 190 Y C 2.311 178.203 175.900 -0.013 0.000 1.129 190 Y CA 1.085 59.180 58.100 -0.008 0.000 1.144 190 Y CB -0.169 38.288 38.460 -0.004 0.000 0.995 190 Y HN -0.118 nan 8.280 nan 0.000 0.513 191 V N 0.805 120.740 119.914 0.035 0.000 2.332 191 V HA -0.349 3.772 4.120 0.001 0.000 0.248 191 V C 2.403 178.421 176.094 -0.126 0.000 1.055 191 V CA 2.169 64.418 62.300 -0.085 0.000 1.038 191 V CB -0.793 31.041 31.823 0.018 0.000 0.651 191 V HN 0.459 nan 8.190 nan 0.000 0.450 192 I N -0.359 120.174 120.570 -0.062 0.000 2.118 192 I HA -0.305 3.865 4.170 0.001 0.000 0.241 192 I C 2.799 178.864 176.117 -0.085 0.000 1.070 192 I CA 1.982 63.251 61.300 -0.052 0.000 1.327 192 I CB -0.485 37.500 38.000 -0.025 0.000 1.034 192 I HN 0.206 nan 8.210 nan 0.000 0.405 193 R N 0.241 120.671 120.500 -0.116 0.000 2.096 193 R HA -0.181 4.160 4.340 0.001 0.000 0.235 193 R C 2.264 178.459 176.300 -0.176 0.000 1.127 193 R CA 1.982 58.004 56.100 -0.129 0.000 0.968 193 R CB -0.219 30.004 30.300 -0.127 0.000 0.861 193 R HN 0.444 nan 8.270 nan 0.000 0.440 194 C N -0.495 118.638 119.300 -0.280 0.000 2.512 194 C HA 0.135 4.596 4.460 0.001 0.000 0.276 194 C C 2.395 177.271 174.990 -0.190 0.000 1.368 194 C CA -0.287 58.557 59.018 -0.289 0.000 1.755 194 C CB -0.524 26.940 27.740 -0.460 0.000 2.008 194 C HN 0.539 nan 8.230 nan 0.000 0.511 195 I N 0.417 120.892 120.570 -0.158 0.000 2.617 195 I HA -0.067 4.104 4.170 0.001 0.000 0.256 195 I C 0.867 177.079 176.117 0.159 0.000 1.167 195 I CA 1.202 62.462 61.300 -0.067 0.000 1.469 195 I CB 0.103 38.049 38.000 -0.090 0.000 1.098 195 I HN 0.278 nan 8.210 nan 0.000 0.436 196 Q N 0.213 120.053 119.800 0.067 0.000 2.401 196 Q HA 0.273 4.613 4.340 0.001 0.000 0.260 196 Q C -0.178 175.831 176.000 0.014 0.000 1.034 196 Q CA -0.288 55.561 55.803 0.078 0.000 0.737 196 Q CB 1.387 30.134 28.738 0.015 0.000 1.227 196 Q HN 0.175 nan 8.270 nan 0.000 0.488 197 V N 0.366 120.298 119.914 0.030 0.000 3.252 197 V HA 0.482 4.602 4.120 0.001 0.000 0.320 197 V C 0.100 176.041 176.094 -0.256 0.000 1.459 197 V CA 0.389 62.642 62.300 -0.078 0.000 1.095 197 V CB -0.003 31.770 31.823 -0.083 0.000 0.997 197 V HN 0.529 nan 8.190 nan 0.000 0.469 198 S N 0.000 115.479 115.700 -0.368 0.000 2.498 198 S HA 0.000 4.471 4.470 0.001 0.000 0.327 198 S CA 0.000 57.774 58.200 -0.710 0.000 1.107 198 S CB 0.000 62.557 63.200 -1.072 0.000 0.593 198 S HN 0.000 nan 8.310 nan 0.000 0.517