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 3dbj_1_H DATA FIRST_RESID 1 DATA SEQUENCE MQDAITAVIN ASDVQGKYLD TAAMEKLKAY FATGELRVRA ASVISANAAN DATA SEQUENCE IVKEAVAKSL LYSDITRPGG XXXXMYTTRR YAACIRDLDY YLRYATYAML DATA SEQUENCE AGDPSILDER VLNGLKETYN SLGVPIAATV QAIQAMKEVT ASLVGADAGK DATA SEQUENCE XXXXXXXXXX EMGIYFDYIC SGLS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.271 176.300 -0.048 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.032 0.000 0.988 1 M CB 0.000 32.574 32.600 -0.043 0.000 1.302 2 Q N 1.899 121.668 119.800 -0.051 0.000 2.387 2 Q HA 0.596 4.936 4.340 -0.000 0.000 0.273 2 Q C -1.507 174.434 176.000 -0.098 0.000 1.089 2 Q CA -0.918 54.842 55.803 -0.073 0.000 0.824 2 Q CB 2.865 31.566 28.738 -0.062 0.000 1.367 2 Q HN 0.662 nan 8.270 nan 0.000 0.443 3 D N -0.202 120.114 120.400 -0.140 0.000 2.533 3 D HA 0.362 5.002 4.640 -0.000 0.000 0.247 3 D C 0.377 176.512 176.300 -0.275 0.000 1.056 3 D CA -0.611 53.270 54.000 -0.199 0.000 1.054 3 D CB 1.177 41.842 40.800 -0.225 0.000 1.400 3 D HN 0.534 nan 8.370 nan 0.000 0.533 4 A N 0.368 122.948 122.820 -0.400 0.000 1.927 4 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 4 A C 2.139 179.460 177.584 -0.437 0.000 1.185 4 A CA 1.603 53.384 52.037 -0.426 0.000 0.639 4 A CB -0.916 17.741 19.000 -0.572 0.000 0.820 4 A HN 0.620 nan 8.150 nan 0.000 0.451 5 I N -1.378 118.846 120.570 -0.577 0.000 2.141 5 I HA -0.168 4.002 4.170 -0.000 0.000 0.236 5 I C 2.525 178.511 176.117 -0.217 0.000 1.071 5 I CA 1.660 62.728 61.300 -0.386 0.000 1.345 5 I CB -0.978 36.788 38.000 -0.390 0.000 1.066 5 I HN 0.205 nan 8.210 nan 0.000 0.406 6 T N 1.147 115.588 114.554 -0.190 0.000 2.822 6 T HA -0.210 4.140 4.350 -0.000 0.000 0.270 6 T C 1.902 176.537 174.700 -0.108 0.000 1.064 6 T CA 1.397 63.424 62.100 -0.121 0.000 1.131 6 T CB -0.316 68.489 68.868 -0.104 0.000 0.858 6 T HN 0.494 nan 8.240 nan 0.000 0.483 7 A N 0.825 123.566 122.820 -0.131 0.000 1.873 7 A HA -0.012 4.308 4.320 -0.000 0.000 0.215 7 A C 2.575 180.108 177.584 -0.085 0.000 1.186 7 A CA 1.264 53.240 52.037 -0.101 0.000 0.616 7 A CB -0.872 18.061 19.000 -0.111 0.000 0.823 7 A HN 0.367 nan 8.150 nan 0.000 0.442 8 V N 0.752 120.605 119.914 -0.101 0.000 2.287 8 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 8 V C 2.506 178.568 176.094 -0.054 0.000 1.053 8 V CA 2.054 64.311 62.300 -0.073 0.000 1.027 8 V CB -0.885 30.890 31.823 -0.080 0.000 0.646 8 V HN 0.738 nan 8.190 nan 0.000 0.447 9 I N 0.179 120.714 120.570 -0.059 0.000 2.226 9 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 9 I C 2.345 178.434 176.117 -0.047 0.000 1.100 9 I CA 2.025 63.296 61.300 -0.048 0.000 1.374 9 I CB -0.405 37.565 38.000 -0.049 0.000 1.057 9 I HN 0.279 nan 8.210 nan 0.000 0.413 10 N N 1.916 120.586 118.700 -0.050 0.000 2.104 10 N HA -0.162 4.578 4.740 -0.000 0.000 0.190 10 N C 1.918 177.407 175.510 -0.035 0.000 1.024 10 N CA 1.939 54.963 53.050 -0.043 0.000 0.853 10 N CB -0.579 37.883 38.487 -0.043 0.000 1.008 10 N HN 0.619 nan 8.380 nan 0.000 0.424 11 A N -0.429 122.371 122.820 -0.034 0.000 2.015 11 A HA 0.010 4.330 4.320 -0.000 0.000 0.219 11 A C 2.365 179.937 177.584 -0.020 0.000 1.163 11 A CA 1.394 53.416 52.037 -0.025 0.000 0.646 11 A CB -0.355 18.630 19.000 -0.024 0.000 0.806 11 A HN 0.238 nan 8.150 nan 0.000 0.448 12 S N -0.869 114.818 115.700 -0.023 0.000 2.446 12 S HA -0.061 4.409 4.470 -0.000 0.000 0.225 12 S C 1.590 176.174 174.600 -0.027 0.000 1.016 12 S CA 1.004 59.194 58.200 -0.016 0.000 0.943 12 S CB -0.174 63.019 63.200 -0.012 0.000 0.786 12 S HN 0.757 nan 8.310 nan 0.000 0.508 13 D N 1.084 121.461 120.400 -0.038 0.000 2.234 13 D HA -0.043 4.596 4.640 -0.000 0.000 0.205 13 D C 1.605 177.884 176.300 -0.034 0.000 0.962 13 D CA 0.607 54.579 54.000 -0.048 0.000 0.855 13 D CB 0.123 40.891 40.800 -0.053 0.000 0.951 13 D HN 0.174 nan 8.370 nan 0.000 0.500 14 V N 0.161 120.060 119.914 -0.025 0.000 2.626 14 V HA -0.147 3.973 4.120 -0.000 0.000 0.252 14 V C 2.042 178.128 176.094 -0.012 0.000 1.067 14 V CA 1.385 63.675 62.300 -0.018 0.000 1.081 14 V CB -0.503 31.311 31.823 -0.015 0.000 0.686 14 V HN 0.272 nan 8.190 nan 0.000 0.468 15 Q N -0.456 119.338 119.800 -0.010 0.000 2.384 15 Q HA 0.274 4.614 4.340 -0.000 0.000 0.207 15 Q C 1.854 177.855 176.000 0.002 0.000 0.904 15 Q CA 0.642 56.445 55.803 -0.001 0.000 0.933 15 Q CB 0.818 29.559 28.738 0.004 0.000 1.077 15 Q HN 0.721 nan 8.270 nan 0.000 0.522 16 G N 1.583 110.378 108.800 -0.010 0.000 2.199 16 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.254 16 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.254 16 G C 0.015 174.918 174.900 0.005 0.000 0.982 16 G CA 0.080 45.173 45.100 -0.011 0.000 0.632 16 G HN 0.204 nan 8.290 nan 0.000 0.529 17 K N -0.167 120.249 120.400 0.026 0.000 2.258 17 K HA 0.480 4.799 4.320 -0.000 0.000 0.264 17 K C 0.222 176.867 176.600 0.076 0.000 1.007 17 K CA -0.514 55.822 56.287 0.083 0.000 0.941 17 K CB 0.564 33.106 32.500 0.070 0.000 0.966 17 K HN 0.175 nan 8.250 nan 0.000 0.480 18 Y N 0.996 121.298 120.300 0.003 0.000 2.281 18 Y HA 0.041 4.591 4.550 -0.000 0.000 0.337 18 Y C 0.770 176.674 175.900 0.006 0.000 1.304 18 Y CA -0.342 57.761 58.100 0.005 0.000 1.465 18 Y CB 0.407 38.870 38.460 0.006 0.000 1.350 18 Y HN 0.315 nan 8.280 nan 0.000 0.575 19 L N 2.972 124.291 121.223 0.160 0.000 2.700 19 L HA -0.103 4.237 4.340 -0.000 0.000 0.272 19 L C 0.573 177.500 176.870 0.094 0.000 1.176 19 L CA 0.326 55.223 54.840 0.095 0.000 0.961 19 L CB -0.456 41.654 42.059 0.084 0.000 1.249 19 L HN 0.624 nan 8.230 nan 0.000 0.487 20 D N 1.916 122.355 120.400 0.066 0.000 2.372 20 D HA -0.051 4.589 4.640 -0.000 0.000 0.243 20 D C 1.109 177.436 176.300 0.045 0.000 1.297 20 D CA 0.119 54.152 54.000 0.054 0.000 0.958 20 D CB 1.279 42.102 40.800 0.038 0.000 1.114 20 D HN 0.525 nan 8.370 nan 0.000 0.496 21 T N -0.138 114.437 114.554 0.035 0.000 2.770 21 T HA -0.046 4.303 4.350 -0.000 0.000 0.263 21 T C 1.677 176.396 174.700 0.030 0.000 1.039 21 T CA 1.827 63.946 62.100 0.031 0.000 1.142 21 T CB -0.294 68.588 68.868 0.024 0.000 0.868 21 T HN 0.422 nan 8.240 nan 0.000 0.435 22 A N 0.799 123.634 122.820 0.025 0.000 1.969 22 A HA 0.338 4.658 4.320 -0.000 0.000 0.218 22 A C 2.649 180.247 177.584 0.023 0.000 1.169 22 A CA 1.764 53.814 52.037 0.022 0.000 0.635 22 A CB -1.084 17.925 19.000 0.016 0.000 0.810 22 A HN 0.630 nan 8.150 nan 0.000 0.445 23 A N -0.678 122.156 122.820 0.024 0.000 1.902 23 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 23 A C 2.140 179.744 177.584 0.032 0.000 1.181 23 A CA 1.801 53.850 52.037 0.020 0.000 0.623 23 A CB -0.489 18.523 19.000 0.021 0.000 0.818 23 A HN 0.407 nan 8.150 nan 0.000 0.443 24 M N -0.268 119.360 119.600 0.047 0.000 2.267 24 M HA -0.164 4.316 4.480 -0.000 0.000 0.263 24 M C 1.827 178.172 176.300 0.075 0.000 1.063 24 M CA 1.492 56.832 55.300 0.067 0.000 1.090 24 M CB -1.130 31.509 32.600 0.065 0.000 1.392 24 M HN 0.566 nan 8.290 nan 0.000 0.422 25 E N -0.205 120.029 120.200 0.056 0.000 2.051 25 E HA -0.125 4.225 4.350 -0.000 0.000 0.189 25 E C 2.007 178.639 176.600 0.054 0.000 0.979 25 E CA 0.739 57.174 56.400 0.058 0.000 0.803 25 E CB 0.005 29.730 29.700 0.042 0.000 0.761 25 E HN 0.477 nan 8.360 nan 0.000 0.451 26 K N 0.847 121.265 120.400 0.030 0.000 2.074 26 K HA -0.169 4.151 4.320 -0.000 0.000 0.209 26 K C 2.184 178.787 176.600 0.004 0.000 1.048 26 K CA 1.163 57.458 56.287 0.012 0.000 0.926 26 K CB -0.229 32.262 32.500 -0.015 0.000 0.713 26 K HN 0.119 nan 8.250 nan 0.000 0.444 27 L N 0.922 122.144 121.223 -0.002 0.000 2.131 27 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 27 L C 2.255 179.162 176.870 0.062 0.000 1.092 27 L CA 1.357 56.164 54.840 -0.055 0.000 0.759 27 L CB -0.346 41.744 42.059 0.052 0.000 0.903 27 L HN 0.162 nan 8.230 nan 0.000 0.435 28 K N 0.173 120.681 120.400 0.180 0.000 2.007 28 K HA -0.071 4.248 4.320 -0.000 0.000 0.206 28 K C 2.336 179.040 176.600 0.173 0.000 1.047 28 K CA 1.180 57.618 56.287 0.252 0.000 0.937 28 K CB -0.350 32.248 32.500 0.163 0.000 0.718 28 K HN 0.218 nan 8.250 nan 0.000 0.438 29 A N 1.315 124.198 122.820 0.105 0.000 1.869 29 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 29 A C 2.146 179.775 177.584 0.076 0.000 1.203 29 A CA 1.962 54.045 52.037 0.078 0.000 0.638 29 A CB -1.128 17.910 19.000 0.062 0.000 0.831 29 A HN 0.455 nan 8.150 nan 0.000 0.450 30 Y N -0.588 119.663 120.300 -0.083 0.000 2.053 30 Y HA -0.280 4.270 4.550 -0.000 0.000 0.277 30 Y C 2.110 177.954 175.900 -0.093 0.000 1.159 30 Y CA 2.051 60.064 58.100 -0.146 0.000 1.125 30 Y CB -0.798 37.478 38.460 -0.306 0.000 0.969 30 Y HN 0.313 nan 8.280 nan 0.000 0.492 31 F N -0.158 119.813 119.950 0.035 0.000 2.154 31 F HA -0.326 4.201 4.527 -0.000 0.000 0.301 31 F C 2.589 178.323 175.800 -0.110 0.000 1.087 31 F CA 0.971 58.933 58.000 -0.064 0.000 1.274 31 F CB -0.651 38.371 39.000 0.037 0.000 1.009 31 F HN 0.218 nan 8.300 nan 0.000 0.485 32 A N -1.155 121.736 122.820 0.119 0.000 1.969 32 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 32 A C 2.095 179.670 177.584 -0.015 0.000 1.169 32 A CA 2.101 54.168 52.037 0.050 0.000 0.635 32 A CB -1.049 17.983 19.000 0.052 0.000 0.810 32 A HN 0.347 nan 8.150 nan 0.000 0.445 33 T N -1.415 113.095 114.554 -0.073 0.000 3.100 33 T HA 0.221 4.571 4.350 -0.000 0.000 0.253 33 T C 1.725 176.325 174.700 -0.167 0.000 1.118 33 T CA 1.265 63.306 62.100 -0.099 0.000 1.058 33 T CB -0.543 68.277 68.868 -0.081 0.000 0.953 33 T HN 0.439 nan 8.240 nan 0.000 0.515 34 G N 1.607 110.256 108.800 -0.251 0.000 2.719 34 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.219 34 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.219 34 G C 1.302 176.129 174.900 -0.121 0.000 1.234 34 G CA 1.321 46.267 45.100 -0.257 0.000 0.788 34 G HN 0.618 nan 8.290 nan 0.000 0.619 35 E N 0.337 120.498 120.200 -0.064 0.000 2.055 35 E HA -0.261 4.089 4.350 -0.000 0.000 0.209 35 E C 2.530 179.111 176.600 -0.030 0.000 1.036 35 E CA 1.616 57.995 56.400 -0.035 0.000 0.849 35 E CB -0.459 29.228 29.700 -0.020 0.000 0.767 35 E HN 0.497 nan 8.360 nan 0.000 0.461 36 L N 0.424 121.631 121.223 -0.028 0.000 2.197 36 L HA -0.229 4.111 4.340 -0.000 0.000 0.215 36 L C 2.071 178.933 176.870 -0.013 0.000 1.095 36 L CA 1.808 56.639 54.840 -0.014 0.000 0.764 36 L CB -0.354 41.700 42.059 -0.009 0.000 0.897 36 L HN -0.020 nan 8.230 nan 0.000 0.436 37 R N 0.173 120.655 120.500 -0.031 0.000 2.057 37 R HA -0.004 4.336 4.340 -0.000 0.000 0.229 37 R C 2.283 178.575 176.300 -0.013 0.000 1.136 37 R CA 1.594 57.680 56.100 -0.023 0.000 0.952 37 R CB -0.794 29.477 30.300 -0.049 0.000 0.848 37 R HN 0.428 nan 8.270 nan 0.000 0.430 38 V N 1.485 121.388 119.914 -0.019 0.000 2.332 38 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 38 V C 2.573 178.667 176.094 -0.000 0.000 1.055 38 V CA 1.903 64.199 62.300 -0.006 0.000 1.038 38 V CB -0.732 31.087 31.823 -0.007 0.000 0.651 38 V HN 0.341 nan 8.190 nan 0.000 0.450 39 R N 0.587 121.085 120.500 -0.002 0.000 2.080 39 R HA -0.195 4.145 4.340 -0.000 0.000 0.236 39 R C 2.363 178.669 176.300 0.009 0.000 1.137 39 R CA 1.905 58.008 56.100 0.003 0.000 0.943 39 R CB -0.550 29.752 30.300 0.003 0.000 0.846 39 R HN 0.471 nan 8.270 nan 0.000 0.431 40 A N 0.809 123.635 122.820 0.010 0.000 1.908 40 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 40 A C 2.401 179.994 177.584 0.016 0.000 1.181 40 A CA 1.833 53.882 52.037 0.018 0.000 0.627 40 A CB -0.851 18.163 19.000 0.024 0.000 0.818 40 A HN 0.588 nan 8.150 nan 0.000 0.445 41 A N -0.503 122.322 122.820 0.009 0.000 1.883 41 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 41 A C 2.457 180.046 177.584 0.009 0.000 1.186 41 A CA 2.262 54.303 52.037 0.006 0.000 0.624 41 A CB -1.027 17.979 19.000 0.009 0.000 0.822 41 A HN 0.467 nan 8.150 nan 0.000 0.444 42 S N -0.576 115.131 115.700 0.010 0.000 2.370 42 S HA -0.153 4.317 4.470 -0.000 0.000 0.226 42 S C 1.918 176.525 174.600 0.012 0.000 1.033 42 S CA 1.491 59.697 58.200 0.011 0.000 1.011 42 S CB -0.551 62.655 63.200 0.010 0.000 0.852 42 S HN 0.369 nan 8.310 nan 0.000 0.457 43 V N 3.167 123.090 119.914 0.016 0.000 2.261 43 V HA -0.183 3.937 4.120 -0.000 0.000 0.246 43 V C 2.005 178.113 176.094 0.024 0.000 1.047 43 V CA 1.840 64.152 62.300 0.020 0.000 1.015 43 V CB -0.878 30.960 31.823 0.025 0.000 0.642 43 V HN 0.618 nan 8.190 nan 0.000 0.446 44 I N -1.220 119.366 120.570 0.026 0.000 3.241 44 I HA -0.058 4.112 4.170 -0.000 0.000 0.280 44 I C 2.205 178.331 176.117 0.016 0.000 1.320 44 I CA 1.336 62.655 61.300 0.032 0.000 1.413 44 I CB -0.542 37.482 38.000 0.040 0.000 1.060 44 I HN 0.244 nan 8.210 nan 0.000 0.500 45 S N 1.011 116.717 115.700 0.009 0.000 2.483 45 S HA 0.259 4.729 4.470 -0.000 0.000 0.221 45 S C 2.132 176.735 174.600 0.005 0.000 1.030 45 S CA 0.714 58.915 58.200 0.001 0.000 0.925 45 S CB 0.114 63.315 63.200 0.002 0.000 0.795 45 S HN 0.566 nan 8.310 nan 0.000 0.511 46 A N 1.884 124.710 122.820 0.010 0.000 1.970 46 A HA 0.117 4.436 4.320 -0.000 0.000 0.216 46 A C 1.700 179.292 177.584 0.013 0.000 1.170 46 A CA 0.971 53.015 52.037 0.011 0.000 0.645 46 A CB -0.311 18.696 19.000 0.012 0.000 0.816 46 A HN 0.592 nan 8.150 nan 0.000 0.447 47 N N -0.122 118.590 118.700 0.019 0.000 2.236 47 N HA 0.173 4.913 4.740 -0.000 0.000 0.196 47 N C 1.549 177.074 175.510 0.025 0.000 1.114 47 N CA 0.748 53.812 53.050 0.023 0.000 0.859 47 N CB 0.173 38.678 38.487 0.029 0.000 0.982 47 N HN 0.417 nan 8.380 nan 0.000 0.493 48 A N 1.379 124.211 122.820 0.019 0.000 1.958 48 A HA -0.180 4.139 4.320 -0.000 0.000 0.221 48 A C 2.330 179.928 177.584 0.022 0.000 1.178 48 A CA 2.144 54.194 52.037 0.021 0.000 0.642 48 A CB -0.419 18.582 19.000 0.002 0.000 0.816 48 A HN 0.335 nan 8.150 nan 0.000 0.453 49 A N -0.308 122.521 122.820 0.014 0.000 1.903 49 A HA -0.077 4.243 4.320 -0.000 0.000 0.213 49 A C 1.861 179.457 177.584 0.020 0.000 1.185 49 A CA 1.276 53.320 52.037 0.011 0.000 0.628 49 A CB -0.448 18.556 19.000 0.006 0.000 0.830 49 A HN 0.547 nan 8.150 nan 0.000 0.446 50 N N 0.615 119.328 118.700 0.022 0.000 2.223 50 N HA -0.075 4.665 4.740 -0.000 0.000 0.185 50 N C 1.392 176.920 175.510 0.030 0.000 1.016 50 N CA 1.243 54.308 53.050 0.025 0.000 0.863 50 N CB -0.448 38.053 38.487 0.024 0.000 0.983 50 N HN 0.547 nan 8.380 nan 0.000 0.429 51 I N 0.607 121.199 120.570 0.037 0.000 3.241 51 I HA -0.106 4.064 4.170 -0.000 0.000 0.280 51 I C 1.275 177.418 176.117 0.044 0.000 1.320 51 I CA 0.335 61.663 61.300 0.047 0.000 1.413 51 I CB 0.090 38.133 38.000 0.072 0.000 1.060 51 I HN -0.087 nan 8.210 nan 0.000 0.500 52 V N -0.505 119.430 119.914 0.036 0.000 3.013 52 V HA -0.032 4.088 4.120 -0.000 0.000 0.238 52 V C 2.283 178.388 176.094 0.018 0.000 1.161 52 V CA 0.494 62.811 62.300 0.029 0.000 1.170 52 V CB -0.231 31.606 31.823 0.023 0.000 0.917 52 V HN 0.209 nan 8.190 nan 0.000 0.478 53 K N 0.795 121.209 120.400 0.025 0.000 2.000 53 K HA -0.275 4.045 4.320 -0.000 0.000 0.218 53 K C 2.138 178.756 176.600 0.029 0.000 1.053 53 K CA 2.463 58.769 56.287 0.032 0.000 0.946 53 K CB -0.195 32.326 32.500 0.035 0.000 0.723 53 K HN 0.547 nan 8.250 nan 0.000 0.446 54 E N -0.127 120.089 120.200 0.027 0.000 2.070 54 E HA -0.244 4.105 4.350 -0.000 0.000 0.197 54 E C 2.001 178.610 176.600 0.015 0.000 1.004 54 E CA 1.279 57.693 56.400 0.024 0.000 0.805 54 E CB -0.215 29.497 29.700 0.020 0.000 0.744 54 E HN 0.406 nan 8.360 nan 0.000 0.451 55 A N 1.114 123.936 122.820 0.004 0.000 1.892 55 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 55 A C 2.574 180.152 177.584 -0.009 0.000 1.188 55 A CA 1.600 53.630 52.037 -0.012 0.000 0.631 55 A CB -0.919 18.068 19.000 -0.022 0.000 0.822 55 A HN 0.138 nan 8.150 nan 0.000 0.447 56 V N -0.187 119.721 119.914 -0.010 0.000 2.255 56 V HA -0.302 3.817 4.120 -0.000 0.000 0.247 56 V C 3.081 179.175 176.094 0.000 0.000 1.051 56 V CA 2.187 64.470 62.300 -0.028 0.000 1.018 56 V CB -1.253 30.539 31.823 -0.051 0.000 0.641 56 V HN 0.652 nan 8.190 nan 0.000 0.445 57 A N -0.588 122.249 122.820 0.030 0.000 1.940 57 A HA -0.286 4.034 4.320 -0.000 0.000 0.219 57 A C 2.324 179.949 177.584 0.068 0.000 1.176 57 A CA 2.253 54.331 52.037 0.068 0.000 0.631 57 A CB -0.477 18.572 19.000 0.081 0.000 0.814 57 A HN 0.557 nan 8.150 nan 0.000 0.446 58 K N -0.353 120.069 120.400 0.038 0.000 2.228 58 K HA -0.071 4.249 4.320 -0.000 0.000 0.202 58 K C 1.740 178.353 176.600 0.023 0.000 1.051 58 K CA 1.555 57.860 56.287 0.029 0.000 0.960 58 K CB 0.005 32.511 32.500 0.011 0.000 0.743 58 K HN 0.633 nan 8.250 nan 0.000 0.458 59 S N -1.312 114.396 115.700 0.013 0.000 2.727 59 S HA 0.149 4.618 4.470 -0.000 0.000 0.249 59 S C 1.567 176.169 174.600 0.003 0.000 1.079 59 S CA -0.516 57.688 58.200 0.006 0.000 0.912 59 S CB 0.059 63.254 63.200 -0.009 0.000 0.861 59 S HN 0.161 nan 8.310 nan 0.000 0.484 60 L N 1.087 122.304 121.223 -0.010 0.000 2.425 60 L HA 0.441 4.781 4.340 -0.000 0.000 0.215 60 L C 0.685 177.546 176.870 -0.016 0.000 1.065 60 L CA 0.133 54.955 54.840 -0.029 0.000 0.842 60 L CB -0.208 41.801 42.059 -0.082 0.000 1.033 60 L HN 0.188 nan 8.230 nan 0.000 0.474 61 L N -0.638 120.584 121.223 -0.002 0.000 2.476 61 L HA 0.041 4.381 4.340 -0.000 0.000 0.255 61 L C 0.225 177.141 176.870 0.076 0.000 1.218 61 L CA -0.331 54.492 54.840 -0.029 0.000 0.819 61 L CB -0.207 41.800 42.059 -0.086 0.000 1.119 61 L HN 0.149 nan 8.230 nan 0.000 0.485 62 Y N -0.597 119.738 120.300 0.058 0.000 3.152 62 Y HA -0.286 4.264 4.550 -0.000 0.000 0.212 62 Y C 0.648 176.565 175.900 0.028 0.000 1.198 62 Y CA 0.411 58.536 58.100 0.041 0.000 1.220 62 Y CB -1.608 36.871 38.460 0.031 0.000 1.326 62 Y HN 0.689 nan 8.280 nan 0.000 0.562 63 S N -3.238 112.534 115.700 0.121 0.000 2.732 63 S HA 0.499 4.968 4.470 -0.000 0.000 0.293 63 S C 0.470 175.099 174.600 0.049 0.000 1.159 63 S CA -0.545 57.702 58.200 0.078 0.000 0.847 63 S CB 1.662 64.895 63.200 0.055 0.000 1.169 63 S HN 0.007 nan 8.310 nan 0.000 0.501 64 D N 0.997 121.415 120.400 0.030 0.000 2.221 64 D HA -0.051 4.589 4.640 -0.000 0.000 0.204 64 D C 1.352 177.660 176.300 0.013 0.000 0.982 64 D CA 1.518 55.526 54.000 0.014 0.000 0.857 64 D CB -0.523 40.280 40.800 0.005 0.000 0.934 64 D HN 0.678 nan 8.370 nan 0.000 0.475 65 I N -2.330 118.250 120.570 0.017 0.000 3.780 65 I HA 0.216 4.386 4.170 -0.000 0.000 0.312 65 I C 0.776 176.917 176.117 0.040 0.000 1.377 65 I CA 0.467 61.778 61.300 0.018 0.000 1.224 65 I CB 0.237 38.235 38.000 -0.003 0.000 1.110 65 I HN -0.202 nan 8.210 nan 0.000 0.418 66 T N -0.456 114.137 114.554 0.065 0.000 3.252 66 T HA 0.311 4.661 4.350 -0.000 0.000 0.295 66 T C 0.599 175.399 174.700 0.167 0.000 0.897 66 T CA -0.217 61.954 62.100 0.120 0.000 0.905 66 T CB 0.237 69.154 68.868 0.080 0.000 1.202 66 T HN 0.403 nan 8.240 nan 0.000 0.592 67 R N 1.505 122.048 120.500 0.071 0.000 2.643 67 R HA 0.510 4.849 4.340 -0.000 0.000 0.272 67 R C -2.747 173.395 176.300 -0.263 0.000 0.995 67 R CA -2.288 53.787 56.100 -0.042 0.000 1.032 67 R CB 0.767 31.039 30.300 -0.047 0.000 1.126 67 R HN 0.072 nan 8.270 nan 0.000 0.505 68 P HA -0.114 nan 4.420 nan 0.000 0.255 68 P C 0.216 177.287 177.300 -0.382 0.000 1.161 68 P CA 1.472 63.916 63.100 -1.092 0.000 0.768 68 P CB 0.264 31.477 31.700 -0.813 0.000 0.746 69 G N 2.011 110.709 108.800 -0.171 0.000 2.201 69 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.212 69 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.212 69 G C 0.457 175.366 174.900 0.015 0.000 0.994 69 G CA -0.320 44.760 45.100 -0.034 0.000 0.644 69 G HN 0.872 nan 8.290 nan 0.000 0.508 76 Y N 2.692 123.008 120.300 0.027 0.000 2.465 76 Y HA 0.509 5.059 4.550 -0.000 0.000 0.331 76 Y C -0.478 175.444 175.900 0.036 0.000 1.102 76 Y CA 1.479 59.602 58.100 0.038 0.000 1.358 76 Y CB 0.470 38.941 38.460 0.019 0.000 1.213 76 Y HN 0.292 nan 8.280 nan 0.000 0.525 77 T N 3.938 118.073 114.554 -0.697 0.000 2.781 77 T HA -0.138 4.212 4.350 -0.000 0.000 0.432 77 T C 0.512 175.075 174.700 -0.228 0.000 1.377 77 T CA -0.107 61.668 62.100 -0.542 0.000 1.164 77 T CB -0.603 68.080 68.868 -0.308 0.000 1.669 77 T HN 0.721 nan 8.240 nan 0.000 0.439 78 T N 1.275 115.707 114.554 -0.202 0.000 2.977 78 T HA -0.104 4.246 4.350 -0.000 0.000 0.271 78 T C 1.931 176.603 174.700 -0.047 0.000 1.105 78 T CA 1.861 63.894 62.100 -0.112 0.000 1.116 78 T CB -0.129 68.669 68.868 -0.116 0.000 0.878 78 T HN 0.503 nan 8.240 nan 0.000 0.509 79 R N 0.016 120.483 120.500 -0.055 0.000 2.112 79 R HA 0.112 4.452 4.340 -0.000 0.000 0.216 79 R C 2.412 178.712 176.300 -0.001 0.000 1.080 79 R CA 0.313 56.399 56.100 -0.023 0.000 0.996 79 R CB 0.096 30.378 30.300 -0.030 0.000 0.902 79 R HN 0.107 nan 8.270 nan 0.000 0.449 80 R N -0.122 120.371 120.500 -0.012 0.000 2.062 80 R HA -0.172 4.168 4.340 -0.000 0.000 0.231 80 R C 2.080 178.396 176.300 0.026 0.000 1.136 80 R CA 1.635 57.734 56.100 -0.001 0.000 0.948 80 R CB -1.141 29.152 30.300 -0.013 0.000 0.845 80 R HN 0.303 nan 8.270 nan 0.000 0.430 81 Y N 1.513 121.771 120.300 -0.070 0.000 2.069 81 Y HA -0.346 4.204 4.550 -0.000 0.000 0.278 81 Y C 2.426 178.296 175.900 -0.050 0.000 1.175 81 Y CA 2.242 60.307 58.100 -0.059 0.000 1.134 81 Y CB -0.362 38.056 38.460 -0.070 0.000 0.965 81 Y HN 0.178 nan 8.280 nan 0.000 0.498 82 A N -0.154 122.783 122.820 0.195 0.000 1.978 82 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 82 A C 2.281 179.878 177.584 0.022 0.000 1.170 82 A CA 1.732 53.831 52.037 0.104 0.000 0.636 82 A CB -1.321 17.715 19.000 0.060 0.000 0.810 82 A HN 0.600 nan 8.150 nan 0.000 0.448 83 A N -1.524 121.302 122.820 0.010 0.000 2.016 83 A HA -0.086 4.233 4.320 -0.000 0.000 0.217 83 A C 2.275 179.843 177.584 -0.027 0.000 1.162 83 A CA 1.396 53.432 52.037 -0.001 0.000 0.662 83 A CB -1.094 17.912 19.000 0.010 0.000 0.812 83 A HN 0.806 nan 8.150 nan 0.000 0.450 84 C N 0.253 119.509 119.300 -0.074 0.000 2.485 84 C HA 0.091 4.550 4.460 -0.000 0.000 0.278 84 C C 2.594 177.514 174.990 -0.116 0.000 1.356 84 C CA 0.580 59.533 59.018 -0.108 0.000 1.747 84 C CB -1.360 26.275 27.740 -0.176 0.000 2.001 84 C HN 0.653 nan 8.230 nan 0.000 0.501 85 I N 0.169 120.663 120.570 -0.126 0.000 2.252 85 I HA -0.083 4.086 4.170 -0.000 0.000 0.245 85 I C 2.738 178.795 176.117 -0.100 0.000 1.102 85 I CA 1.659 62.900 61.300 -0.099 0.000 1.385 85 I CB -1.033 36.937 38.000 -0.050 0.000 1.064 85 I HN 0.259 nan 8.210 nan 0.000 0.414 86 R N 1.339 121.779 120.500 -0.102 0.000 2.103 86 R HA -0.224 4.116 4.340 -0.000 0.000 0.242 86 R C 1.739 177.909 176.300 -0.217 0.000 1.142 86 R CA 2.588 58.584 56.100 -0.174 0.000 0.960 86 R CB -0.304 29.937 30.300 -0.099 0.000 0.858 86 R HN 0.436 nan 8.270 nan 0.000 0.439 87 D N 0.294 120.644 120.400 -0.084 0.000 2.103 87 D HA -0.104 4.536 4.640 -0.000 0.000 0.199 87 D C 2.010 178.099 176.300 -0.353 0.000 0.978 87 D CA 1.019 54.950 54.000 -0.115 0.000 0.829 87 D CB -0.222 40.504 40.800 -0.124 0.000 0.981 87 D HN 0.207 nan 8.370 nan 0.000 0.464 88 L N 0.921 122.040 121.223 -0.173 0.000 2.043 88 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 88 L C 1.928 178.810 176.870 0.021 0.000 1.075 88 L CA 1.175 56.012 54.840 -0.006 0.000 0.752 88 L CB -0.396 41.684 42.059 0.035 0.000 0.891 88 L HN 0.015 nan 8.230 nan 0.000 0.432 89 D N -0.786 119.574 120.400 -0.067 0.000 2.149 89 D HA -0.222 4.417 4.640 -0.000 0.000 0.198 89 D C 2.066 178.351 176.300 -0.025 0.000 0.990 89 D CA 1.520 55.474 54.000 -0.077 0.000 0.839 89 D CB -0.188 40.501 40.800 -0.185 0.000 0.948 89 D HN 0.394 nan 8.370 nan 0.000 0.460 90 Y N 0.090 120.367 120.300 -0.038 0.000 2.089 90 Y HA -0.241 4.309 4.550 -0.000 0.000 0.282 90 Y C 2.526 178.566 175.900 0.233 0.000 1.139 90 Y CA 1.107 59.248 58.100 0.069 0.000 1.123 90 Y CB -0.553 37.855 38.460 -0.086 0.000 0.980 90 Y HN 0.075 nan 8.280 nan 0.000 0.493 91 Y N -0.610 119.895 120.300 0.342 0.000 2.228 91 Y HA -0.331 4.219 4.550 -0.000 0.000 0.285 91 Y C 2.433 178.468 175.900 0.225 0.000 1.178 91 Y CA 0.629 58.893 58.100 0.273 0.000 1.202 91 Y CB -0.272 38.352 38.460 0.275 0.000 0.974 91 Y HN 0.230 nan 8.280 nan 0.000 0.527 92 L N -0.390 121.032 121.223 0.332 0.000 2.162 92 L HA -0.118 4.222 4.340 -0.000 0.000 0.205 92 L C 2.618 179.470 176.870 -0.030 0.000 1.086 92 L CA 0.756 55.702 54.840 0.178 0.000 0.778 92 L CB -0.177 41.996 42.059 0.191 0.000 0.928 92 L HN 0.134 nan 8.230 nan 0.000 0.446 93 R N -1.318 119.145 120.500 -0.061 0.000 2.115 93 R HA -0.179 4.161 4.340 -0.000 0.000 0.226 93 R C 1.978 177.828 176.300 -0.749 0.000 1.100 93 R CA 1.461 57.331 56.100 -0.385 0.000 0.980 93 R CB -0.097 30.001 30.300 -0.337 0.000 0.875 93 R HN 0.263 nan 8.270 nan 0.000 0.445 94 Y N -0.556 119.577 120.300 -0.278 0.000 2.347 94 Y HA 0.183 4.732 4.550 -0.000 0.000 0.294 94 Y C 2.284 178.087 175.900 -0.162 0.000 1.117 94 Y CA 0.838 58.826 58.100 -0.187 0.000 1.184 94 Y CB -0.205 38.284 38.460 0.048 0.000 1.047 94 Y HN 0.159 nan 8.280 nan 0.000 0.546 95 A N -0.572 122.226 122.820 -0.037 0.000 1.873 95 A HA -0.286 4.034 4.320 -0.000 0.000 0.218 95 A C 2.315 179.733 177.584 -0.276 0.000 1.193 95 A CA 2.526 54.428 52.037 -0.226 0.000 0.629 95 A CB -1.457 17.151 19.000 -0.654 0.000 0.826 95 A HN 0.392 nan 8.150 nan 0.000 0.447 96 T N -1.750 112.636 114.554 -0.281 0.000 2.737 96 T HA -0.198 4.152 4.350 -0.000 0.000 0.269 96 T C 1.658 176.283 174.700 -0.126 0.000 1.040 96 T CA 1.865 63.837 62.100 -0.214 0.000 1.142 96 T CB -0.447 68.303 68.868 -0.197 0.000 0.861 96 T HN 0.615 nan 8.240 nan 0.000 0.456 97 Y N 0.846 121.034 120.300 -0.188 0.000 2.109 97 Y HA -0.031 4.518 4.550 -0.000 0.000 0.285 97 Y C 2.999 178.741 175.900 -0.264 0.000 1.131 97 Y CA 0.370 58.355 58.100 -0.192 0.000 1.121 97 Y CB -0.562 37.785 38.460 -0.189 0.000 0.987 97 Y HN 0.269 nan 8.280 nan 0.000 0.495 98 A N 0.463 123.187 122.820 -0.161 0.000 1.940 98 A HA -0.318 4.002 4.320 -0.000 0.000 0.221 98 A C 2.274 179.252 177.584 -1.009 0.000 1.190 98 A CA 2.139 53.840 52.037 -0.561 0.000 0.647 98 A CB -0.835 17.779 19.000 -0.644 0.000 0.821 98 A HN 0.516 nan 8.150 nan 0.000 0.457 99 M N -0.475 118.653 119.600 -0.786 0.000 2.099 99 M HA -0.079 4.401 4.480 -0.000 0.000 0.262 99 M C 2.074 178.276 176.300 -0.164 0.000 1.067 99 M CA 1.738 56.769 55.300 -0.448 0.000 1.124 99 M CB -0.726 31.781 32.600 -0.155 0.000 1.353 99 M HN 0.463 nan 8.290 nan 0.000 0.410 100 L N 0.190 121.352 121.223 -0.102 0.000 2.046 100 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 100 L C 2.583 179.484 176.870 0.052 0.000 1.077 100 L CA 1.310 56.147 54.840 -0.006 0.000 0.747 100 L CB -0.890 41.179 42.059 0.016 0.000 0.896 100 L HN 0.365 nan 8.230 nan 0.000 0.432 101 A N -0.371 122.430 122.820 -0.033 0.000 2.119 101 A HA 0.133 4.453 4.320 -0.000 0.000 0.216 101 A C 1.651 179.230 177.584 -0.008 0.000 1.152 101 A CA 0.795 52.813 52.037 -0.032 0.000 0.708 101 A CB -0.647 18.289 19.000 -0.105 0.000 0.805 101 A HN 0.517 nan 8.150 nan 0.000 0.460 102 G N -0.581 108.238 108.800 0.031 0.000 2.350 102 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.298 102 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.298 102 G C -0.327 174.626 174.900 0.089 0.000 1.037 102 G CA 0.567 45.766 45.100 0.165 0.000 1.074 102 G HN 0.778 nan 8.290 nan 0.000 0.511 103 D N -0.744 119.694 120.400 0.063 0.000 2.625 103 D HA 0.157 4.797 4.640 -0.000 0.000 0.203 103 D C -2.200 174.127 176.300 0.046 0.000 1.230 103 D CA -0.681 53.350 54.000 0.051 0.000 0.784 103 D CB 1.452 42.218 40.800 -0.057 0.000 1.936 103 D HN -0.034 nan 8.370 nan 0.000 0.522 104 P HA -0.083 nan 4.420 nan 0.000 0.239 104 P C 1.404 178.689 177.300 -0.026 0.000 1.184 104 P CA 0.328 63.379 63.100 -0.081 0.000 0.760 104 P CB 0.416 31.689 31.700 -0.712 0.000 0.884 105 S N 1.430 117.122 115.700 -0.013 0.000 2.393 105 S HA -0.244 4.225 4.470 -0.000 0.000 0.235 105 S C 1.830 176.462 174.600 0.054 0.000 1.061 105 S CA 2.429 60.638 58.200 0.015 0.000 1.129 105 S CB -0.858 62.333 63.200 -0.014 0.000 1.011 105 S HN 0.040 nan 8.310 nan 0.000 0.436 106 I N 1.981 122.591 120.570 0.066 0.000 2.163 106 I HA -0.132 4.037 4.170 -0.000 0.000 0.243 106 I C 2.346 178.563 176.117 0.167 0.000 1.085 106 I CA 1.228 62.612 61.300 0.140 0.000 1.347 106 I CB -1.261 36.878 38.000 0.231 0.000 1.044 106 I HN 0.296 nan 8.210 nan 0.000 0.408 107 L N 0.512 121.842 121.223 0.179 0.000 1.990 107 L HA -0.259 4.081 4.340 -0.000 0.000 0.213 107 L C 2.323 179.271 176.870 0.131 0.000 1.072 107 L CA 1.859 56.808 54.840 0.181 0.000 0.755 107 L CB -0.912 41.328 42.059 0.301 0.000 0.889 107 L HN 0.328 nan 8.230 nan 0.000 0.432 108 D N -0.932 119.574 120.400 0.178 0.000 2.264 108 D HA -0.155 4.484 4.640 -0.000 0.000 0.208 108 D C 2.006 178.335 176.300 0.049 0.000 0.966 108 D CA 0.905 54.977 54.000 0.121 0.000 0.864 108 D CB 0.291 41.187 40.800 0.160 0.000 0.933 108 D HN 0.335 nan 8.370 nan 0.000 0.499 109 E N 1.086 121.316 120.200 0.049 0.000 2.024 109 E HA 0.006 4.356 4.350 -0.000 0.000 0.190 109 E C 0.858 177.457 176.600 -0.001 0.000 0.974 109 E CA 0.835 57.250 56.400 0.026 0.000 0.810 109 E CB 0.189 29.913 29.700 0.039 0.000 0.775 109 E HN 0.040 nan 8.360 nan 0.000 0.453 110 R N -0.211 120.292 120.500 0.004 0.000 2.831 110 R HA 0.316 4.656 4.340 -0.000 0.000 0.337 110 R C 0.089 176.231 176.300 -0.263 0.000 1.200 110 R CA -0.024 56.041 56.100 -0.059 0.000 1.088 110 R CB 0.995 31.345 30.300 0.083 0.000 1.397 110 R HN 0.058 nan 8.270 nan 0.000 0.581 111 V N -0.877 118.907 119.914 -0.217 0.000 4.732 111 V HA -0.037 4.083 4.120 -0.000 0.000 0.145 111 V C 1.449 177.436 176.094 -0.177 0.000 1.249 111 V CA -0.139 61.991 62.300 -0.285 0.000 1.164 111 V CB -0.053 31.612 31.823 -0.264 0.000 1.415 111 V HN 0.147 nan 8.190 nan 0.000 0.617 112 L N 2.886 124.040 121.223 -0.115 0.000 2.362 112 L HA 0.003 4.343 4.340 -0.000 0.000 0.219 112 L C 0.849 177.651 176.870 -0.114 0.000 1.134 112 L CA 0.525 55.296 54.840 -0.115 0.000 0.807 112 L CB -0.659 41.342 42.059 -0.096 0.000 0.927 112 L HN 0.649 nan 8.230 nan 0.000 0.447 113 N N 1.631 120.273 118.700 -0.095 0.000 2.418 113 N HA -0.059 4.681 4.740 -0.000 0.000 0.277 113 N C 1.046 176.497 175.510 -0.097 0.000 1.317 113 N CA 0.981 53.982 53.050 -0.081 0.000 0.922 113 N CB 0.577 39.027 38.487 -0.062 0.000 1.194 113 N HN 0.259 nan 8.380 nan 0.000 0.485 114 G N 1.934 110.680 108.800 -0.089 0.000 2.175 114 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.265 114 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.265 114 G C 0.684 175.503 174.900 -0.136 0.000 0.979 114 G CA 0.473 45.519 45.100 -0.090 0.000 0.663 114 G HN 0.602 nan 8.290 nan 0.000 0.533 115 L N 0.019 121.126 121.223 -0.193 0.000 2.012 115 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 115 L C 2.859 179.512 176.870 -0.362 0.000 1.073 115 L CA 2.754 57.386 54.840 -0.346 0.000 0.748 115 L CB -0.386 41.455 42.059 -0.363 0.000 0.891 115 L HN 0.472 nan 8.230 nan 0.000 0.431 116 K N -0.034 120.252 120.400 -0.190 0.000 2.074 116 K HA -0.257 4.063 4.320 -0.000 0.000 0.209 116 K C 1.750 178.346 176.600 -0.006 0.000 1.048 116 K CA 1.997 58.246 56.287 -0.064 0.000 0.926 116 K CB -0.056 32.421 32.500 -0.038 0.000 0.713 116 K HN 0.477 nan 8.250 nan 0.000 0.444 117 E N -0.223 119.955 120.200 -0.036 0.000 2.012 117 E HA -0.212 4.138 4.350 -0.000 0.000 0.197 117 E C 2.087 178.705 176.600 0.030 0.000 1.007 117 E CA 2.198 58.596 56.400 -0.004 0.000 0.816 117 E CB -0.480 29.206 29.700 -0.023 0.000 0.762 117 E HN 0.574 nan 8.360 nan 0.000 0.451 118 T N -0.548 114.012 114.554 0.009 0.000 2.653 118 T HA -0.279 4.071 4.350 -0.000 0.000 0.268 118 T C 1.919 176.732 174.700 0.188 0.000 1.035 118 T CA 1.525 63.662 62.100 0.061 0.000 1.154 118 T CB -1.004 67.877 68.868 0.022 0.000 0.862 118 T HN 0.284 nan 8.240 nan 0.000 0.441 119 Y N 2.371 122.674 120.300 0.005 0.000 2.049 119 Y HA -0.194 4.355 4.550 -0.001 0.000 0.277 119 Y C 3.067 178.972 175.900 0.008 0.000 1.143 119 Y CA 0.884 58.991 58.100 0.011 0.000 1.115 119 Y CB -0.375 38.096 38.460 0.018 0.000 0.975 119 Y HN 0.211 nan 8.280 nan 0.000 0.487 120 N N -0.140 118.667 118.700 0.178 0.000 2.192 120 N HA -0.196 4.543 4.740 -0.000 0.000 0.188 120 N C 1.914 177.463 175.510 0.066 0.000 1.013 120 N CA 1.480 54.583 53.050 0.088 0.000 0.863 120 N CB -0.593 37.930 38.487 0.060 0.000 0.990 120 N HN 0.220 nan 8.380 nan 0.000 0.430 121 S N 0.389 116.135 115.700 0.076 0.000 2.368 121 S HA 0.062 4.532 4.470 -0.000 0.000 0.224 121 S C 1.874 176.505 174.600 0.051 0.000 1.029 121 S CA 0.532 58.765 58.200 0.055 0.000 0.988 121 S CB -0.053 63.178 63.200 0.051 0.000 0.838 121 S HN 0.239 nan 8.310 nan 0.000 0.462 122 L N -0.123 121.141 121.223 0.068 0.000 2.307 122 L HA 0.295 4.635 4.340 -0.000 0.000 0.211 122 L C 1.932 178.814 176.870 0.020 0.000 1.099 122 L CA 0.658 55.526 54.840 0.047 0.000 0.816 122 L CB -0.182 41.915 42.059 0.063 0.000 0.952 122 L HN 0.627 nan 8.230 nan 0.000 0.455 123 G N -0.522 108.286 108.800 0.013 0.000 2.184 123 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.206 123 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.206 123 G C 0.254 175.119 174.900 -0.059 0.000 0.995 123 G CA -0.129 44.965 45.100 -0.011 0.000 0.651 123 G HN 0.013 nan 8.290 nan 0.000 0.511 124 V N 3.493 123.334 119.914 -0.122 0.000 2.539 124 V HA 0.246 4.366 4.120 -0.000 0.000 0.300 124 V C -0.913 175.037 176.094 -0.240 0.000 1.019 124 V CA -0.000 62.130 62.300 -0.282 0.000 1.160 124 V CB 0.572 31.978 31.823 -0.696 0.000 0.901 124 V HN 0.360 nan 8.190 nan 0.000 0.481 125 P HA 0.118 nan 4.420 nan 0.000 0.269 125 P C 0.682 177.924 177.300 -0.096 0.000 1.263 125 P CA -0.358 62.683 63.100 -0.099 0.000 0.813 125 P CB 0.815 32.474 31.700 -0.069 0.000 0.868 126 I N 3.830 124.376 120.570 -0.040 0.000 2.069 126 I HA -0.264 3.906 4.170 -0.000 0.000 0.237 126 I C 2.496 178.620 176.117 0.013 0.000 1.053 126 I CA 1.862 63.175 61.300 0.023 0.000 1.311 126 I CB -2.297 35.738 38.000 0.059 0.000 1.030 126 I HN 0.281 nan 8.210 nan 0.000 0.398 127 A N 0.698 123.520 122.820 0.002 0.000 1.958 127 A HA -0.177 4.143 4.320 -0.000 0.000 0.221 127 A C 2.497 180.077 177.584 -0.006 0.000 1.178 127 A CA 3.068 55.104 52.037 -0.002 0.000 0.642 127 A CB -1.379 17.617 19.000 -0.005 0.000 0.816 127 A HN 0.639 nan 8.150 nan 0.000 0.453 128 A N -1.075 121.736 122.820 -0.015 0.000 1.898 128 A HA -0.009 4.311 4.320 -0.000 0.000 0.214 128 A C 2.442 180.022 177.584 -0.007 0.000 1.183 128 A CA 2.275 54.301 52.037 -0.018 0.000 0.622 128 A CB -1.249 17.732 19.000 -0.031 0.000 0.824 128 A HN 0.828 nan 8.150 nan 0.000 0.444 129 T N -1.968 112.587 114.554 0.001 0.000 2.867 129 T HA -0.088 4.261 4.350 -0.000 0.000 0.268 129 T C 1.677 176.419 174.700 0.070 0.000 1.057 129 T CA 1.746 63.882 62.100 0.060 0.000 1.136 129 T CB -0.520 68.419 68.868 0.118 0.000 0.874 129 T HN 0.049 nan 8.240 nan 0.000 0.466 130 V N 1.350 121.283 119.914 0.032 0.000 2.379 130 V HA -0.115 4.004 4.120 -0.000 0.000 0.245 130 V C 2.902 178.989 176.094 -0.013 0.000 1.044 130 V CA 1.897 64.198 62.300 0.001 0.000 1.036 130 V CB -0.755 31.064 31.823 -0.007 0.000 0.664 130 V HN 0.540 nan 8.190 nan 0.000 0.453 131 Q N -0.366 119.428 119.800 -0.010 0.000 2.167 131 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 131 Q C 2.394 178.378 176.000 -0.026 0.000 0.970 131 Q CA 1.589 57.380 55.803 -0.021 0.000 0.855 131 Q CB -0.327 28.402 28.738 -0.015 0.000 0.911 131 Q HN 0.690 nan 8.270 nan 0.000 0.438 132 A N 1.308 124.123 122.820 -0.008 0.000 1.873 132 A HA -0.174 4.146 4.320 -0.000 0.000 0.215 132 A C 2.072 179.645 177.584 -0.019 0.000 1.186 132 A CA 1.457 53.492 52.037 -0.005 0.000 0.616 132 A CB -0.748 18.265 19.000 0.022 0.000 0.823 132 A HN 0.560 nan 8.150 nan 0.000 0.442 133 I N -2.544 118.024 120.570 -0.003 0.000 2.439 133 I HA -0.168 4.002 4.170 -0.000 0.000 0.251 133 I C 2.216 178.185 176.117 -0.247 0.000 1.139 133 I CA 2.145 63.405 61.300 -0.066 0.000 1.438 133 I CB -0.375 37.636 38.000 0.019 0.000 1.085 133 I HN 0.277 nan 8.210 nan 0.000 0.427 134 Q N 1.487 121.196 119.800 -0.153 0.000 2.181 134 Q HA -0.117 4.223 4.340 -0.000 0.000 0.205 134 Q C 2.243 178.131 176.000 -0.186 0.000 0.980 134 Q CA 2.290 57.996 55.803 -0.160 0.000 0.862 134 Q CB -0.284 28.407 28.738 -0.080 0.000 0.905 134 Q HN 0.738 nan 8.270 nan 0.000 0.429 135 A N -0.505 122.228 122.820 -0.146 0.000 2.014 135 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 135 A C 1.868 179.355 177.584 -0.161 0.000 1.163 135 A CA 1.081 53.048 52.037 -0.116 0.000 0.652 135 A CB -0.349 18.612 19.000 -0.066 0.000 0.808 135 A HN 0.405 nan 8.150 nan 0.000 0.449 136 M N -1.059 118.381 119.600 -0.267 0.000 2.319 136 M HA -0.080 4.400 4.480 -0.000 0.000 0.265 136 M C 2.111 178.142 176.300 -0.449 0.000 1.068 136 M CA 1.249 56.362 55.300 -0.312 0.000 1.118 136 M CB -0.269 32.123 32.600 -0.346 0.000 1.395 136 M HN 0.332 nan 8.290 nan 0.000 0.435 137 K N 0.823 120.827 120.400 -0.661 0.000 2.002 137 K HA -0.174 4.146 4.320 -0.000 0.000 0.209 137 K C 1.778 178.311 176.600 -0.112 0.000 1.048 137 K CA 1.667 57.707 56.287 -0.411 0.000 0.930 137 K CB 0.021 32.346 32.500 -0.293 0.000 0.714 137 K HN 0.365 nan 8.250 nan 0.000 0.438 138 E N 0.003 120.139 120.200 -0.107 0.000 2.012 138 E HA -0.204 4.146 4.350 -0.000 0.000 0.197 138 E C 1.982 178.570 176.600 -0.019 0.000 1.007 138 E CA 1.653 58.027 56.400 -0.042 0.000 0.816 138 E CB -0.217 29.458 29.700 -0.043 0.000 0.762 138 E HN 0.026 nan 8.360 nan 0.000 0.451 139 V N 1.104 120.999 119.914 -0.031 0.000 2.380 139 V HA -0.297 3.823 4.120 -0.000 0.000 0.251 139 V C 2.505 178.616 176.094 0.028 0.000 1.063 139 V CA 2.236 64.535 62.300 -0.001 0.000 1.055 139 V CB -0.791 31.030 31.823 -0.004 0.000 0.657 139 V HN 0.440 nan 8.190 nan 0.000 0.455 140 T N -0.462 114.121 114.554 0.047 0.000 2.851 140 T HA -0.041 4.309 4.350 -0.000 0.000 0.262 140 T C 1.893 176.653 174.700 0.100 0.000 1.043 140 T CA 1.340 63.507 62.100 0.112 0.000 1.140 140 T CB -0.231 68.787 68.868 0.250 0.000 0.872 140 T HN 0.522 nan 8.240 nan 0.000 0.446 141 A N 1.081 123.954 122.820 0.088 0.000 2.131 141 A HA -0.045 4.274 4.320 -0.000 0.000 0.220 141 A C 2.551 180.166 177.584 0.052 0.000 1.158 141 A CA 2.209 54.291 52.037 0.075 0.000 0.665 141 A CB -0.876 18.162 19.000 0.062 0.000 0.795 141 A HN 0.709 nan 8.150 nan 0.000 0.460 142 S N -0.917 114.808 115.700 0.042 0.000 2.446 142 S HA 0.055 4.525 4.470 -0.000 0.000 0.225 142 S C 1.439 176.059 174.600 0.033 0.000 1.016 142 S CA 1.181 59.400 58.200 0.032 0.000 0.943 142 S CB -0.318 62.897 63.200 0.024 0.000 0.786 142 S HN 0.339 nan 8.310 nan 0.000 0.508 143 L N 1.347 122.594 121.223 0.040 0.000 2.470 143 L HA 0.334 4.674 4.340 -0.000 0.000 0.219 143 L C 2.340 179.232 176.870 0.038 0.000 1.071 143 L CA 0.357 55.219 54.840 0.036 0.000 0.850 143 L CB -0.154 41.928 42.059 0.037 0.000 1.040 143 L HN 0.347 nan 8.230 nan 0.000 0.475 144 V N -2.992 116.950 119.914 0.048 0.000 3.174 144 V HA 0.702 4.821 4.120 -0.000 0.000 0.254 144 V C 1.016 177.134 176.094 0.040 0.000 1.120 144 V CA 0.265 62.592 62.300 0.045 0.000 1.114 144 V CB -0.787 31.070 31.823 0.057 0.000 0.756 144 V HN 0.411 nan 8.190 nan 0.000 0.467 145 G N -0.856 107.969 108.800 0.041 0.000 2.423 145 G HA2 0.350 4.310 3.960 -0.000 0.000 0.684 145 G HA3 0.350 4.310 3.960 -0.000 0.000 0.684 145 G C 0.328 175.253 174.900 0.041 0.000 1.309 145 G CA -0.330 44.792 45.100 0.035 0.000 0.950 145 G HN 0.962 nan 8.290 nan 0.000 0.587 146 A N -0.658 122.182 122.820 0.034 0.000 1.898 146 A HA 0.206 4.526 4.320 -0.000 0.000 0.214 146 A C 1.896 179.502 177.584 0.038 0.000 1.183 146 A CA 2.463 54.520 52.037 0.035 0.000 0.622 146 A CB -0.526 18.490 19.000 0.027 0.000 0.824 146 A HN 0.762 nan 8.150 nan 0.000 0.444 147 D N 0.095 120.514 120.400 0.032 0.000 2.092 147 D HA -0.079 4.560 4.640 -0.000 0.000 0.193 147 D C 2.147 178.472 176.300 0.041 0.000 0.994 147 D CA 1.992 56.011 54.000 0.031 0.000 0.828 147 D CB -0.158 40.657 40.800 0.024 0.000 0.963 147 D HN 0.408 nan 8.370 nan 0.000 0.450 148 A N -0.145 122.702 122.820 0.045 0.000 2.016 148 A HA 0.161 4.480 4.320 -0.000 0.000 0.217 148 A C 2.245 179.877 177.584 0.079 0.000 1.162 148 A CA 1.487 53.558 52.037 0.056 0.000 0.662 148 A CB -0.750 18.278 19.000 0.047 0.000 0.812 148 A HN 0.299 nan 8.150 nan 0.000 0.450 149 G N 0.149 108.996 108.800 0.079 0.000 2.408 149 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.217 149 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.217 149 G C 1.027 175.992 174.900 0.109 0.000 1.150 149 G CA 0.618 45.780 45.100 0.104 0.000 0.776 149 G HN 0.533 nan 8.290 nan 0.000 0.542 162 M N 0.683 120.380 119.600 0.162 0.000 2.200 162 M HA 0.053 4.533 4.480 -0.000 0.000 0.265 162 M C 2.089 178.528 176.300 0.232 0.000 1.066 162 M CA 1.716 57.109 55.300 0.156 0.000 1.127 162 M CB -1.192 31.498 32.600 0.150 0.000 1.379 162 M HN 0.178 nan 8.290 nan 0.000 0.420 163 G N 1.918 110.868 108.800 0.250 0.000 2.545 163 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 163 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 163 G C 1.485 176.494 174.900 0.182 0.000 1.218 163 G CA 1.371 46.628 45.100 0.262 0.000 0.787 163 G HN 0.589 nan 8.290 nan 0.000 0.571 164 I N -2.173 118.419 120.570 0.035 0.000 2.145 164 I HA -0.291 3.879 4.170 -0.000 0.000 0.244 164 I C 2.556 178.608 176.117 -0.108 0.000 1.075 164 I CA 1.882 63.124 61.300 -0.096 0.000 1.332 164 I CB -0.806 37.023 38.000 -0.284 0.000 1.033 164 I HN 0.203 nan 8.210 nan 0.000 0.410 165 Y N 0.034 120.362 120.300 0.046 0.000 2.373 165 Y HA -0.041 4.509 4.550 -0.000 0.000 0.293 165 Y C 2.387 178.342 175.900 0.092 0.000 1.129 165 Y CA 1.383 59.497 58.100 0.024 0.000 1.226 165 Y CB -0.511 37.898 38.460 -0.085 0.000 1.000 165 Y HN 0.039 nan 8.280 nan 0.000 0.549 166 F N 0.594 120.659 119.950 0.192 0.000 2.102 166 F HA -0.248 4.279 4.527 -0.000 0.000 0.298 166 F C 1.917 177.761 175.800 0.073 0.000 1.105 166 F CA 1.017 59.089 58.000 0.119 0.000 1.239 166 F CB -0.036 39.015 39.000 0.086 0.000 0.991 166 F HN 0.050 nan 8.300 nan 0.000 0.474 167 D N -1.198 119.364 120.400 0.269 0.000 2.310 167 D HA -0.180 4.460 4.640 -0.000 0.000 0.212 167 D C 1.631 178.009 176.300 0.131 0.000 0.965 167 D CA 0.800 54.887 54.000 0.145 0.000 0.879 167 D CB -0.287 40.570 40.800 0.096 0.000 0.921 167 D HN 0.319 nan 8.370 nan 0.000 0.510 168 Y N 1.200 121.523 120.300 0.038 0.000 2.184 168 Y HA -0.039 4.511 4.550 -0.000 0.000 0.290 168 Y C 2.210 178.114 175.900 0.007 0.000 1.129 168 Y CA 0.900 59.010 58.100 0.017 0.000 1.144 168 Y CB -0.197 38.288 38.460 0.041 0.000 0.995 168 Y HN -0.131 nan 8.280 nan 0.000 0.513 169 I N -1.363 119.282 120.570 0.125 0.000 2.361 169 I HA -0.386 3.784 4.170 -0.000 0.000 0.251 169 I C 2.349 178.378 176.117 -0.146 0.000 1.133 169 I CA 0.990 62.264 61.300 -0.044 0.000 1.413 169 I CB -0.509 37.448 38.000 -0.072 0.000 1.073 169 I HN 0.345 nan 8.210 nan 0.000 0.424 170 C N -0.192 119.060 119.300 -0.081 0.000 2.508 170 C HA -0.110 4.349 4.460 -0.000 0.000 0.280 170 C C 3.126 178.052 174.990 -0.106 0.000 1.262 170 C CA 1.082 60.048 59.018 -0.086 0.000 1.706 170 C CB -0.699 27.020 27.740 -0.036 0.000 2.078 170 C HN 0.435 nan 8.230 nan 0.000 0.480 171 S N 0.260 115.885 115.700 -0.125 0.000 2.465 171 S HA -0.074 4.396 4.470 -0.000 0.000 0.241 171 S C 1.444 175.927 174.600 -0.196 0.000 1.000 171 S CA 1.144 59.254 58.200 -0.150 0.000 0.964 171 S CB -0.408 62.692 63.200 -0.167 0.000 0.763 171 S HN 0.784 nan 8.310 nan 0.000 0.512 172 G N 0.241 108.893 108.800 -0.246 0.000 3.530 172 G HA2 0.444 4.404 3.960 -0.000 0.000 0.269 172 G HA3 0.444 4.404 3.960 -0.000 0.000 0.269 172 G C 0.300 175.112 174.900 -0.147 0.000 1.314 172 G CA -0.131 44.830 45.100 -0.231 0.000 1.441 172 G HN 0.462 nan 8.290 nan 0.000 0.595 173 L N -0.220 120.941 121.223 -0.103 0.000 3.635 173 L HA 0.246 4.586 4.340 -0.000 0.000 0.338 173 L C -0.031 176.823 176.870 -0.026 0.000 1.275 173 L CA -0.067 54.744 54.840 -0.049 0.000 1.092 173 L CB 0.436 42.488 42.059 -0.012 0.000 1.465 173 L HN 0.205 nan 8.230 nan 0.000 0.625 174 S N 0.000 115.671 115.700 -0.048 0.000 2.498 174 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 174 S CA 0.000 58.179 58.200 -0.034 0.000 1.107 174 S CB 0.000 63.181 63.200 -0.033 0.000 0.593 174 S HN 0.000 nan 8.310 nan 0.000 0.517