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 3fyf_1_B DATA FIRST_RESID 20 DATA SEQUENCE SLQTRKQRED AKREAWKKER QEKKALEAQQ DSVSYVQAIN ALKNGSFVLE DATA SEQUENCE ADNVVFRNGI MRFVSSNTNY VEVNDGQGII QTAFTNFVYN XXXXXXGGVT DATA SEQUENCE VQGNVNGISM RQDKDGNVYY NYGINGIAVS ATVSIVLTGG TNQASVTINP DATA SEQUENCE NFSGNTLTMN GYLVPYNEGH HH 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 20 S HA 0.000 nan 4.470 nan 0.000 0.327 20 S C 0.000 174.598 174.600 -0.003 0.000 1.055 20 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 20 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 21 L N 0.729 121.950 121.223 -0.003 0.000 2.083 21 L HA -0.140 4.200 4.340 0.000 0.000 0.209 21 L C 2.660 179.527 176.870 -0.004 0.000 1.083 21 L CA 1.483 56.320 54.840 -0.004 0.000 0.752 21 L CB -0.616 41.440 42.059 -0.004 0.000 0.899 21 L HN 0.702 nan 8.230 nan 0.000 0.433 22 Q N -0.657 119.141 119.800 -0.003 0.000 2.084 22 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 22 Q C 2.223 178.222 176.000 -0.002 0.000 0.978 22 Q CA 2.076 57.878 55.803 -0.002 0.000 0.844 22 Q CB -0.519 28.218 28.738 -0.001 0.000 0.898 22 Q HN 0.373 nan 8.270 nan 0.000 0.426 23 T N -0.110 114.444 114.554 -0.001 0.000 2.985 23 T HA -0.025 4.325 4.350 0.000 0.000 0.266 23 T C 1.637 176.336 174.700 -0.001 0.000 1.076 23 T CA 0.687 62.786 62.100 -0.001 0.000 1.135 23 T CB -0.046 68.822 68.868 -0.000 0.000 0.890 23 T HN 0.170 nan 8.240 nan 0.000 0.480 24 R N 1.373 121.871 120.500 -0.003 0.000 2.092 24 R HA -0.068 4.272 4.340 0.000 0.000 0.231 24 R C 2.423 178.719 176.300 -0.006 0.000 1.119 24 R CA 1.300 57.397 56.100 -0.005 0.000 0.970 24 R CB 0.009 30.305 30.300 -0.006 0.000 0.864 24 R HN 0.479 nan 8.270 nan 0.000 0.440 25 K N -0.675 119.721 120.400 -0.006 0.000 2.305 25 K HA -0.063 4.257 4.320 0.000 0.000 0.199 25 K C 1.664 178.262 176.600 -0.004 0.000 1.047 25 K CA 0.823 57.106 56.287 -0.007 0.000 0.976 25 K CB 0.085 32.581 32.500 -0.007 0.000 0.765 25 K HN 0.130 nan 8.250 nan 0.000 0.474 26 Q N 0.720 120.520 119.800 -0.001 0.000 2.297 26 Q HA 0.065 4.405 4.340 0.000 0.000 0.204 26 Q C 1.103 177.105 176.000 0.004 0.000 0.962 26 Q CA 0.785 56.589 55.803 0.002 0.000 0.879 26 Q CB 0.243 28.983 28.738 0.003 0.000 0.947 26 Q HN 0.264 nan 8.270 nan 0.000 0.462 27 R N -0.154 120.347 120.500 0.002 0.000 2.480 27 R HA 0.094 4.434 4.340 0.000 0.000 0.277 27 R C 0.557 176.858 176.300 0.001 0.000 1.008 27 R CA 0.120 56.222 56.100 0.004 0.000 1.090 27 R CB 0.458 30.760 30.300 0.003 0.000 1.234 27 R HN 0.237 nan 8.270 nan 0.000 0.549 28 E N -0.575 119.623 120.200 -0.003 0.000 2.399 28 E HA -0.007 4.343 4.350 0.000 0.000 0.206 28 E C 0.438 177.036 176.600 -0.003 0.000 0.812 28 E CA 0.068 56.462 56.400 -0.010 0.000 1.138 28 E CB 0.576 30.264 29.700 -0.021 0.000 1.140 28 E HN 0.145 nan 8.360 nan 0.000 0.536 29 D N 1.078 121.479 120.400 0.002 0.000 2.277 29 D HA -0.029 4.611 4.640 0.000 0.000 0.208 29 D C 1.574 177.886 176.300 0.019 0.000 0.962 29 D CA 0.781 54.786 54.000 0.008 0.000 0.865 29 D CB 0.086 40.889 40.800 0.006 0.000 0.939 29 D HN 0.132 nan 8.370 nan 0.000 0.510 30 A N 0.274 123.106 122.820 0.020 0.000 2.081 30 A HA -0.025 4.295 4.320 0.000 0.000 0.214 30 A C 1.948 179.557 177.584 0.042 0.000 1.158 30 A CA 0.569 52.622 52.037 0.028 0.000 0.724 30 A CB -0.035 18.978 19.000 0.022 0.000 0.826 30 A HN 0.025 nan 8.150 nan 0.000 0.463 31 K N -0.664 119.761 120.400 0.041 0.000 2.228 31 K HA -0.016 4.304 4.320 0.000 0.000 0.202 31 K C 2.106 178.765 176.600 0.099 0.000 1.051 31 K CA 0.824 57.149 56.287 0.063 0.000 0.960 31 K CB -0.032 32.489 32.500 0.034 0.000 0.743 31 K HN 0.217 nan 8.250 nan 0.000 0.458 32 R N 1.239 121.780 120.500 0.068 0.000 2.115 32 R HA -0.071 4.269 4.340 0.000 0.000 0.230 32 R C 1.188 177.558 176.300 0.117 0.000 1.111 32 R CA 1.199 57.353 56.100 0.090 0.000 0.976 32 R CB 0.113 30.439 30.300 0.044 0.000 0.870 32 R HN 0.199 nan 8.270 nan 0.000 0.445 33 E N -1.253 118.997 120.200 0.083 0.000 2.489 33 E HA 0.081 4.431 4.350 0.000 0.000 0.193 33 E C 0.861 177.504 176.600 0.071 0.000 1.057 33 E CA 0.469 56.910 56.400 0.068 0.000 0.866 33 E CB 0.660 30.386 29.700 0.044 0.000 0.916 33 E HN 0.355 nan 8.360 nan 0.000 0.500 34 A N -0.384 122.498 122.820 0.103 0.000 2.026 34 A HA 0.044 4.364 4.320 0.000 0.000 0.198 34 A C 1.513 179.171 177.584 0.123 0.000 1.390 34 A CA -0.350 51.743 52.037 0.092 0.000 0.915 34 A CB -0.537 18.514 19.000 0.086 0.000 0.974 34 A HN 0.402 nan 8.150 nan 0.000 0.477 35 W N 1.537 122.836 121.300 -0.001 0.000 2.436 35 W HA 0.052 4.712 4.660 0.000 0.000 0.284 35 W C 1.034 177.553 176.519 -0.001 0.000 1.225 35 W CA 1.710 59.055 57.345 -0.001 0.000 1.271 35 W CB 0.292 29.751 29.460 -0.001 0.000 1.114 35 W HN 0.123 nan 8.180 nan 0.000 0.559 36 K N 0.033 120.566 120.400 0.222 0.000 2.500 36 K HA 0.083 4.403 4.320 0.000 0.000 0.206 36 K C 1.183 177.785 176.600 0.004 0.000 1.034 36 K CA 0.139 56.485 56.287 0.098 0.000 1.179 36 K CB 0.386 33.004 32.500 0.197 0.000 0.884 36 K HN 0.075 nan 8.250 nan 0.000 0.493 37 K N -0.087 120.296 120.400 -0.028 0.000 2.735 37 K HA -0.016 4.304 4.320 0.000 0.000 0.197 37 K C 1.439 178.001 176.600 -0.062 0.000 1.468 37 K CA 0.268 56.536 56.287 -0.031 0.000 1.109 37 K CB 0.496 32.997 32.500 0.002 0.000 1.732 37 K HN -0.081 nan 8.250 nan 0.000 0.541 38 E N 1.128 121.287 120.200 -0.069 0.000 2.102 38 E HA 0.038 4.388 4.350 0.000 0.000 0.190 38 E C 1.663 178.180 176.600 -0.138 0.000 0.971 38 E CA 1.106 57.459 56.400 -0.079 0.000 0.821 38 E CB 0.216 29.889 29.700 -0.046 0.000 0.777 38 E HN 0.103 nan 8.360 nan 0.000 0.460 39 R N -0.236 120.123 120.500 -0.236 0.000 2.313 39 R HA 0.146 4.486 4.340 0.000 0.000 0.199 39 R C 0.791 176.855 176.300 -0.393 0.000 0.958 39 R CA 0.394 56.281 56.100 -0.355 0.000 1.047 39 R CB 0.246 30.198 30.300 -0.579 0.000 0.955 39 R HN 0.219 nan 8.270 nan 0.000 0.481 40 Q N -0.866 118.750 119.800 -0.308 0.000 2.157 40 Q HA 0.048 4.388 4.340 0.000 0.000 0.229 40 Q C 0.211 176.132 176.000 -0.132 0.000 0.827 40 Q CA -0.059 55.608 55.803 -0.228 0.000 1.055 40 Q CB 1.241 29.852 28.738 -0.211 0.000 1.157 40 Q HN 0.243 nan 8.270 nan 0.000 0.482 41 E N 1.285 121.414 120.200 -0.118 0.000 2.479 41 E HA -0.036 4.314 4.350 0.000 0.000 0.193 41 E C 0.537 177.095 176.600 -0.070 0.000 1.049 41 E CA 0.147 56.500 56.400 -0.077 0.000 0.870 41 E CB 0.354 30.016 29.700 -0.064 0.000 0.944 41 E HN 0.213 nan 8.360 nan 0.000 0.492 42 K N 0.161 120.509 120.400 -0.087 0.000 2.790 42 K HA 0.081 4.402 4.320 0.000 0.000 0.229 42 K C 0.858 177.422 176.600 -0.059 0.000 1.040 42 K CA 0.147 56.392 56.287 -0.071 0.000 1.211 42 K CB 0.371 32.822 32.500 -0.082 0.000 1.002 42 K HN -0.090 nan 8.250 nan 0.000 0.479 43 K N -0.384 119.983 120.400 -0.054 0.000 2.443 43 K HA 0.185 4.505 4.320 0.000 0.000 0.200 43 K C 1.748 178.329 176.600 -0.031 0.000 1.278 43 K CA 0.503 56.765 56.287 -0.041 0.000 0.925 43 K CB 0.506 32.980 32.500 -0.044 0.000 1.225 43 K HN 0.190 nan 8.250 nan 0.000 0.514 44 A N 0.808 123.609 122.820 -0.032 0.000 1.984 44 A HA 0.027 4.347 4.320 0.000 0.000 0.214 44 A C 1.833 179.404 177.584 -0.022 0.000 1.173 44 A CA 0.843 52.865 52.037 -0.025 0.000 0.673 44 A CB -0.128 18.858 19.000 -0.024 0.000 0.830 44 A HN 0.043 nan 8.150 nan 0.000 0.453 45 L N -0.207 121.001 121.223 -0.026 0.000 2.131 45 L HA -0.019 4.321 4.340 0.000 0.000 0.206 45 L C 2.291 179.150 176.870 -0.017 0.000 1.087 45 L CA 1.806 56.633 54.840 -0.021 0.000 0.767 45 L CB -0.463 41.580 42.059 -0.027 0.000 0.917 45 L HN 0.528 nan 8.230 nan 0.000 0.441 46 E N -0.543 119.645 120.200 -0.021 0.000 2.204 46 E HA -0.200 4.150 4.350 0.000 0.000 0.194 46 E C 2.148 178.744 176.600 -0.006 0.000 0.989 46 E CA 0.872 57.264 56.400 -0.014 0.000 0.824 46 E CB 0.108 29.798 29.700 -0.017 0.000 0.756 46 E HN 0.483 nan 8.360 nan 0.000 0.477 47 A N 0.704 123.517 122.820 -0.011 0.000 1.930 47 A HA -0.209 4.111 4.320 0.000 0.000 0.217 47 A C 1.992 179.573 177.584 -0.005 0.000 1.175 47 A CA 1.263 53.292 52.037 -0.013 0.000 0.627 47 A CB -0.324 18.665 19.000 -0.019 0.000 0.815 47 A HN 0.257 nan 8.150 nan 0.000 0.443 48 Q N -1.052 118.747 119.800 -0.002 0.000 2.123 48 Q HA -0.183 4.157 4.340 0.000 0.000 0.199 48 Q C 2.301 178.311 176.000 0.016 0.000 0.966 48 Q CA 1.389 57.196 55.803 0.007 0.000 0.845 48 Q CB -0.140 28.599 28.738 0.002 0.000 0.907 48 Q HN 0.848 nan 8.270 nan 0.000 0.439 49 Q N 0.770 120.576 119.800 0.010 0.000 2.084 49 Q HA -0.216 4.124 4.340 0.000 0.000 0.202 49 Q C 1.038 177.057 176.000 0.032 0.000 0.978 49 Q CA 1.540 57.352 55.803 0.015 0.000 0.844 49 Q CB 0.151 28.891 28.738 0.003 0.000 0.898 49 Q HN 0.302 nan 8.270 nan 0.000 0.426 50 D N -0.369 120.050 120.400 0.032 0.000 2.178 50 D HA -0.072 4.568 4.640 0.000 0.000 0.202 50 D C 1.974 178.319 176.300 0.075 0.000 0.974 50 D CA 0.981 55.011 54.000 0.050 0.000 0.841 50 D CB -0.065 40.751 40.800 0.027 0.000 0.953 50 D HN 0.148 nan 8.370 nan 0.000 0.478 51 S N -0.193 115.543 115.700 0.059 0.000 2.382 51 S HA -0.093 4.377 4.470 0.000 0.000 0.228 51 S C 2.273 176.958 174.600 0.142 0.000 1.027 51 S CA 0.397 58.660 58.200 0.106 0.000 0.991 51 S CB -0.075 63.162 63.200 0.062 0.000 0.823 51 S HN 0.086 nan 8.310 nan 0.000 0.469 52 V N 1.807 121.771 119.914 0.083 0.000 2.295 52 V HA -0.159 3.961 4.120 0.000 0.000 0.246 52 V C 2.366 178.499 176.094 0.066 0.000 1.049 52 V CA 2.004 64.341 62.300 0.060 0.000 1.024 52 V CB -0.887 30.956 31.823 0.033 0.000 0.648 52 V HN 0.452 nan 8.190 nan 0.000 0.447 53 S N -1.042 114.706 115.700 0.080 0.000 2.399 53 S HA -0.228 4.242 4.470 0.000 0.000 0.231 53 S C 1.806 176.474 174.600 0.114 0.000 1.022 53 S CA 1.745 59.996 58.200 0.085 0.000 0.983 53 S CB -0.495 62.763 63.200 0.096 0.000 0.803 53 S HN 0.681 nan 8.310 nan 0.000 0.480 54 Y N 2.897 123.201 120.300 0.006 0.000 2.089 54 Y HA -0.176 4.375 4.550 0.000 0.000 0.282 54 Y C 2.264 178.155 175.900 -0.015 0.000 1.139 54 Y CA 1.144 59.240 58.100 -0.008 0.000 1.123 54 Y CB -0.866 37.589 38.460 -0.008 0.000 0.980 54 Y HN 0.038 nan 8.280 nan 0.000 0.493 55 V N 0.936 120.771 119.914 -0.132 0.000 2.332 55 V HA -0.361 3.759 4.120 0.000 0.000 0.248 55 V C 2.326 178.327 176.094 -0.156 0.000 1.055 55 V CA 2.349 64.522 62.300 -0.213 0.000 1.038 55 V CB -0.858 30.928 31.823 -0.062 0.000 0.651 55 V HN 0.475 nan 8.190 nan 0.000 0.450 56 Q N -0.381 119.375 119.800 -0.074 0.000 2.135 56 Q HA -0.193 4.147 4.340 0.000 0.000 0.204 56 Q C 2.402 178.362 176.000 -0.068 0.000 0.981 56 Q CA 1.800 57.573 55.803 -0.049 0.000 0.856 56 Q CB -0.360 28.373 28.738 -0.009 0.000 0.902 56 Q HN 0.707 nan 8.270 nan 0.000 0.425 57 A N 0.801 123.565 122.820 -0.093 0.000 1.897 57 A HA -0.136 4.184 4.320 0.000 0.000 0.215 57 A C 1.985 179.438 177.584 -0.217 0.000 1.181 57 A CA 0.807 52.770 52.037 -0.124 0.000 0.620 57 A CB -0.381 18.570 19.000 -0.082 0.000 0.821 57 A HN 0.223 nan 8.150 nan 0.000 0.443 58 I N 0.947 121.341 120.570 -0.293 0.000 2.127 58 I HA -0.253 3.917 4.170 0.000 0.000 0.241 58 I C 1.856 177.865 176.117 -0.180 0.000 1.075 58 I CA 1.605 62.729 61.300 -0.294 0.000 1.334 58 I CB -1.566 36.183 38.000 -0.418 0.000 1.040 58 I HN 0.331 nan 8.210 nan 0.000 0.405 59 N N 1.152 119.768 118.700 -0.141 0.000 2.223 59 N HA -0.093 4.647 4.740 0.000 0.000 0.185 59 N C 1.879 177.366 175.510 -0.039 0.000 1.016 59 N CA 1.459 54.465 53.050 -0.073 0.000 0.863 59 N CB -0.272 38.182 38.487 -0.055 0.000 0.983 59 N HN 0.380 nan 8.380 nan 0.000 0.429 60 A N 0.873 123.666 122.820 -0.045 0.000 1.930 60 A HA 0.000 4.320 4.320 0.000 0.000 0.217 60 A C 2.339 179.943 177.584 0.034 0.000 1.175 60 A CA 0.769 52.822 52.037 0.027 0.000 0.627 60 A CB -0.552 18.481 19.000 0.055 0.000 0.815 60 A HN 0.190 nan 8.150 nan 0.000 0.443 61 L N -0.874 120.232 121.223 -0.196 0.000 2.072 61 L HA -0.138 4.202 4.340 0.000 0.000 0.205 61 L C 2.562 179.414 176.870 -0.029 0.000 1.079 61 L CA 1.384 55.982 54.840 -0.403 0.000 0.752 61 L CB -0.362 41.309 42.059 -0.646 0.000 0.906 61 L HN 0.322 nan 8.230 nan 0.000 0.436 62 K N 0.379 120.781 120.400 0.002 0.000 2.057 62 K HA -0.150 4.170 4.320 0.000 0.000 0.207 62 K C 1.516 178.163 176.600 0.077 0.000 1.049 62 K CA 1.815 58.138 56.287 0.060 0.000 0.931 62 K CB -0.229 32.281 32.500 0.016 0.000 0.714 62 K HN 0.419 nan 8.250 nan 0.000 0.440 63 N N -0.445 118.292 118.700 0.061 0.000 2.461 63 N HA 0.011 4.751 4.740 0.000 0.000 0.188 63 N C 0.448 176.000 175.510 0.071 0.000 1.134 63 N CA 0.287 53.371 53.050 0.057 0.000 0.878 63 N CB 0.654 39.165 38.487 0.039 0.000 0.972 63 N HN 0.270 nan 8.380 nan 0.000 0.456 64 G N 1.049 109.931 108.800 0.138 0.000 2.249 64 G HA2 -0.283 3.677 3.960 0.000 0.000 0.273 64 G HA3 -0.283 3.677 3.960 0.000 0.000 0.273 64 G C -0.048 174.831 174.900 -0.035 0.000 1.036 64 G CA 0.517 45.696 45.100 0.131 0.000 0.824 64 G HN 0.331 nan 8.290 nan 0.000 0.504 65 S N -0.207 115.525 115.700 0.054 0.000 2.395 65 S HA 0.767 5.237 4.470 0.000 0.000 0.207 65 S C -0.386 174.281 174.600 0.112 0.000 1.454 65 S CA -0.223 57.953 58.200 -0.040 0.000 1.211 65 S CB -0.058 63.157 63.200 0.025 0.000 1.093 65 S HN 1.451 nan 8.310 nan 0.000 0.472 66 F N 1.574 121.500 119.950 -0.040 0.000 2.686 66 F HA 0.863 5.391 4.527 0.000 0.000 0.311 66 F C -1.315 174.467 175.800 -0.031 0.000 1.128 66 F CA -1.257 56.727 58.000 -0.027 0.000 0.946 66 F CB 1.211 40.146 39.000 -0.108 0.000 1.336 66 F HN 0.146 nan 8.300 nan 0.000 0.457 67 V N 2.531 122.577 119.914 0.220 0.000 2.808 67 V HA 0.670 4.790 4.120 0.000 0.000 0.308 67 V C -1.991 174.233 176.094 0.217 0.000 1.099 67 V CA -0.890 61.471 62.300 0.102 0.000 0.920 67 V CB 1.949 33.602 31.823 -0.282 0.000 1.014 67 V HN 1.078 nan 8.190 nan 0.000 0.425 68 L N 5.403 126.778 121.223 0.253 0.000 2.257 68 L HA 0.594 4.934 4.340 0.000 0.000 0.290 68 L C 0.165 177.163 176.870 0.213 0.000 1.044 68 L CA 0.058 55.023 54.840 0.210 0.000 0.810 68 L CB 1.007 43.177 42.059 0.185 0.000 1.193 68 L HN 0.761 nan 8.230 nan 0.000 0.425 69 E N 5.223 125.552 120.200 0.216 0.000 2.052 69 E HA 0.337 4.687 4.350 0.000 0.000 0.283 69 E C -0.219 176.522 176.600 0.235 0.000 1.071 69 E CA -0.500 56.043 56.400 0.238 0.000 0.851 69 E CB 1.004 30.854 29.700 0.250 0.000 1.066 69 E HN 0.727 nan 8.360 nan 0.000 0.396 70 A N 3.337 126.284 122.820 0.212 0.000 2.454 70 A HA -0.002 4.318 4.320 0.000 0.000 0.260 70 A C 0.624 178.325 177.584 0.194 0.000 1.106 70 A CA -0.164 51.973 52.037 0.167 0.000 0.780 70 A CB 0.336 19.423 19.000 0.146 0.000 1.044 70 A HN 0.729 nan 8.150 nan 0.000 0.498 71 D N 1.783 122.292 120.400 0.182 0.000 2.201 71 D HA 0.008 4.648 4.640 0.000 0.000 0.209 71 D C 0.467 176.929 176.300 0.270 0.000 0.961 71 D CA 1.409 55.561 54.000 0.252 0.000 0.861 71 D CB 0.099 41.055 40.800 0.260 0.000 0.997 71 D HN 0.815 nan 8.370 nan 0.000 0.486 72 N N -1.624 117.149 118.700 0.121 0.000 2.525 72 N HA 0.501 5.241 4.740 0.000 0.000 0.270 72 N C -1.831 173.636 175.510 -0.072 0.000 1.321 72 N CA -0.978 52.056 53.050 -0.027 0.000 0.797 72 N CB 2.193 40.470 38.487 -0.350 0.000 1.529 72 N HN -0.187 nan 8.380 nan 0.000 0.491 73 V N 0.548 120.383 119.914 -0.133 0.000 2.638 73 V HA 0.571 4.691 4.120 0.000 0.000 0.306 73 V C -0.894 174.931 176.094 -0.448 0.000 1.052 73 V CA -0.726 61.420 62.300 -0.256 0.000 0.885 73 V CB 1.823 33.539 31.823 -0.179 0.000 0.999 73 V HN 0.621 nan 8.190 nan 0.000 0.424 74 V N 5.039 124.665 119.914 -0.479 0.000 2.448 74 V HA 0.564 4.684 4.120 0.000 0.000 0.295 74 V C -0.556 175.247 176.094 -0.485 0.000 1.025 74 V CA -0.524 61.542 62.300 -0.390 0.000 0.859 74 V CB 1.459 33.157 31.823 -0.209 0.000 0.988 74 V HN 0.651 nan 8.190 nan 0.000 0.431 75 F N 2.964 122.832 119.950 -0.136 0.000 2.411 75 F HA 0.481 5.008 4.527 0.000 0.000 0.324 75 F C 1.614 177.368 175.800 -0.077 0.000 1.086 75 F CA -0.921 57.016 58.000 -0.105 0.000 1.028 75 F CB 0.962 39.880 39.000 -0.136 0.000 1.284 75 F HN 0.540 nan 8.300 nan 0.000 0.501 76 R N 0.364 120.952 120.500 0.147 0.000 2.235 76 R HA -0.095 4.246 4.340 0.000 0.000 0.213 76 R C 0.693 177.022 176.300 0.049 0.000 1.059 76 R CA 1.426 57.561 56.100 0.060 0.000 0.997 76 R CB -0.664 29.661 30.300 0.042 0.000 0.884 76 R HN 0.643 nan 8.270 nan 0.000 0.462 77 N N 0.462 119.203 118.700 0.068 0.000 2.370 77 N HA 0.061 4.801 4.740 0.000 0.000 0.198 77 N C 0.942 176.462 175.510 0.016 0.000 1.156 77 N CA 0.650 53.717 53.050 0.029 0.000 0.839 77 N CB 0.570 39.062 38.487 0.008 0.000 0.989 77 N HN 0.466 nan 8.380 nan 0.000 0.468 78 G N 0.150 108.965 108.800 0.026 0.000 2.205 78 G HA2 -0.286 3.674 3.960 0.000 0.000 0.261 78 G HA3 -0.286 3.674 3.960 0.000 0.000 0.261 78 G C -0.026 174.866 174.900 -0.013 0.000 0.980 78 G CA 0.172 45.271 45.100 -0.002 0.000 0.632 78 G HN 0.426 nan 8.290 nan 0.000 0.533 79 I N 1.383 121.960 120.570 0.011 0.000 2.618 79 I HA 0.405 4.575 4.170 0.000 0.000 0.284 79 I C 0.787 176.906 176.117 0.004 0.000 1.146 79 I CA 0.069 61.344 61.300 -0.043 0.000 1.425 79 I CB 0.906 38.808 38.000 -0.164 0.000 1.383 79 I HN 0.408 nan 8.210 nan 0.000 0.562 80 M N 7.733 127.261 119.600 -0.120 0.000 2.393 80 M HA 0.591 5.071 4.480 0.000 0.000 0.316 80 M C -1.062 175.101 176.300 -0.229 0.000 1.087 80 M CA -0.112 55.078 55.300 -0.183 0.000 0.937 80 M CB 1.949 34.404 32.600 -0.241 0.000 1.668 80 M HN 0.348 nan 8.290 nan 0.000 0.438 81 R N 2.910 123.301 120.500 -0.181 0.000 2.575 81 R HA 0.528 4.868 4.340 0.000 0.000 0.293 81 R C -1.778 174.473 176.300 -0.081 0.000 0.983 81 R CA -0.495 55.563 56.100 -0.070 0.000 0.887 81 R CB 1.365 31.763 30.300 0.164 0.000 1.184 81 R HN 0.840 nan 8.270 nan 0.000 0.445 82 F N 1.841 121.856 119.950 0.109 0.000 2.459 82 F HA 0.321 4.848 4.527 0.000 0.000 0.346 82 F C 0.734 176.623 175.800 0.148 0.000 1.128 82 F CA 0.195 58.261 58.000 0.110 0.000 1.268 82 F CB 0.870 39.921 39.000 0.084 0.000 1.161 82 F HN 0.012 nan 8.300 nan 0.000 0.583 83 V N 1.257 121.382 119.914 0.351 0.000 3.147 83 V HA 0.363 4.483 4.120 0.000 0.000 0.306 83 V C -0.827 175.392 176.094 0.208 0.000 1.209 83 V CA -0.952 61.501 62.300 0.254 0.000 1.023 83 V CB 2.535 34.505 31.823 0.245 0.000 1.059 83 V HN 0.737 nan 8.190 nan 0.000 0.435 84 S N 1.175 116.972 115.700 0.161 0.000 2.537 84 S HA 0.248 4.718 4.470 0.000 0.000 0.275 84 S C 1.231 175.926 174.600 0.158 0.000 1.272 84 S CA 0.196 58.480 58.200 0.141 0.000 1.050 84 S CB 1.348 64.612 63.200 0.107 0.000 0.961 84 S HN 1.126 nan 8.310 nan 0.000 0.496 85 S N 4.262 120.063 115.700 0.169 0.000 2.561 85 S HA 0.001 4.471 4.470 0.000 0.000 0.225 85 S C 1.259 175.995 174.600 0.226 0.000 0.977 85 S CA 0.180 58.502 58.200 0.204 0.000 0.926 85 S CB -0.371 62.949 63.200 0.201 0.000 0.769 85 S HN 0.741 nan 8.310 nan 0.000 0.533 86 N N 2.344 121.153 118.700 0.182 0.000 2.244 86 N HA -0.035 4.705 4.740 0.000 0.000 0.183 86 N C 1.602 177.280 175.510 0.279 0.000 1.016 86 N CA 1.867 55.031 53.050 0.189 0.000 0.866 86 N CB -0.416 38.151 38.487 0.133 0.000 0.980 86 N HN 0.817 nan 8.380 nan 0.000 0.430 87 T N -3.839 110.849 114.554 0.222 0.000 3.040 87 T HA 0.269 4.619 4.350 0.000 0.000 0.266 87 T C 0.078 174.828 174.700 0.083 0.000 1.005 87 T CA -0.435 61.759 62.100 0.157 0.000 0.906 87 T CB 0.215 69.113 68.868 0.050 0.000 1.082 87 T HN -0.065 nan 8.240 nan 0.000 0.531 88 N N 1.653 120.450 118.700 0.162 0.000 2.549 88 N HA 0.414 5.154 4.740 0.000 0.000 0.281 88 N C -1.779 173.855 175.510 0.207 0.000 1.084 88 N CA -0.468 52.636 53.050 0.090 0.000 0.862 88 N CB 2.088 40.642 38.487 0.111 0.000 1.333 88 N HN 0.542 nan 8.380 nan 0.000 0.523 89 Y N -1.614 118.739 120.300 0.087 0.000 2.670 89 Y HA 0.725 5.275 4.550 0.000 0.000 0.334 89 Y C -1.527 174.428 175.900 0.091 0.000 1.185 89 Y CA -1.084 57.069 58.100 0.087 0.000 1.053 89 Y CB 1.064 39.566 38.460 0.071 0.000 1.298 89 Y HN -0.016 nan 8.280 nan 0.000 0.459 90 V N 1.773 121.872 119.914 0.308 0.000 2.525 90 V HA 0.445 4.565 4.120 0.000 0.000 0.299 90 V C -1.021 175.234 176.094 0.269 0.000 1.034 90 V CA -0.592 61.856 62.300 0.248 0.000 0.863 90 V CB 1.522 33.488 31.823 0.239 0.000 0.999 90 V HN 0.845 nan 8.190 nan 0.000 0.423 91 E N 3.586 123.895 120.200 0.182 0.000 2.272 91 E HA 0.734 5.084 4.350 0.000 0.000 0.269 91 E C -2.000 174.430 176.600 -0.282 0.000 0.877 91 E CA -0.491 55.886 56.400 -0.039 0.000 0.755 91 E CB 2.564 32.300 29.700 0.060 0.000 1.192 91 E HN 0.426 nan 8.360 nan 0.000 0.422 92 V N 5.016 124.483 119.914 -0.744 0.000 2.483 92 V HA 0.466 4.586 4.120 0.000 0.000 0.297 92 V C -0.531 175.150 176.094 -0.690 0.000 1.027 92 V CA -0.763 61.074 62.300 -0.772 0.000 0.855 92 V CB 1.738 32.913 31.823 -1.080 0.000 0.995 92 V HN 0.671 nan 8.190 nan 0.000 0.424 93 N N 3.505 121.915 118.700 -0.482 0.000 2.455 93 N HA 0.207 4.947 4.740 0.000 0.000 0.285 93 N C -0.839 174.485 175.510 -0.310 0.000 1.080 93 N CA -0.339 52.427 53.050 -0.473 0.000 0.932 93 N CB 1.833 39.829 38.487 -0.818 0.000 1.610 93 N HN 0.715 nan 8.380 nan 0.000 0.493 94 D N 2.981 123.248 120.400 -0.221 0.000 2.723 94 D HA -0.156 4.484 4.640 0.000 0.000 0.236 94 D C 0.880 177.115 176.300 -0.109 0.000 1.138 94 D CA 2.181 56.099 54.000 -0.138 0.000 0.676 94 D CB -1.249 39.475 40.800 -0.126 0.000 1.069 94 D HN 1.101 nan 8.370 nan 0.000 0.430 95 G N -1.057 107.675 108.800 -0.112 0.000 2.184 95 G HA2 -0.322 3.638 3.960 0.000 0.000 0.264 95 G HA3 -0.322 3.638 3.960 0.000 0.000 0.264 95 G C 0.116 174.963 174.900 -0.088 0.000 0.975 95 G CA 0.700 45.750 45.100 -0.083 0.000 0.642 95 G HN 0.506 nan 8.290 nan 0.000 0.536 96 Q N -0.066 119.661 119.800 -0.121 0.000 2.342 96 Q HA 0.641 4.981 4.340 0.000 0.000 0.267 96 Q C 0.065 175.984 176.000 -0.135 0.000 1.038 96 Q CA 0.080 55.822 55.803 -0.100 0.000 0.832 96 Q CB 2.124 30.809 28.738 -0.089 0.000 1.323 96 Q HN 0.671 nan 8.270 nan 0.000 0.448 97 G N 1.478 110.234 108.800 -0.072 0.000 2.662 97 G HA2 0.687 4.647 3.960 0.000 0.000 0.302 97 G HA3 0.687 4.647 3.960 0.000 0.000 0.302 97 G C -0.952 173.960 174.900 0.020 0.000 1.389 97 G CA -0.460 44.609 45.100 -0.052 0.000 0.998 97 G HN 0.454 nan 8.290 nan 0.000 0.502 98 I N 1.604 122.199 120.570 0.040 0.000 2.433 98 I HA 0.424 4.594 4.170 0.000 0.000 0.292 98 I C -0.513 175.643 176.117 0.064 0.000 1.001 98 I CA -0.723 60.620 61.300 0.071 0.000 1.119 98 I CB 2.226 40.317 38.000 0.152 0.000 1.289 98 I HN 0.207 nan 8.210 nan 0.000 0.438 99 I N 5.608 126.191 120.570 0.022 0.000 2.354 99 I HA 0.309 4.479 4.170 0.000 0.000 0.286 99 I C -0.448 175.587 176.117 -0.137 0.000 1.007 99 I CA -0.482 60.811 61.300 -0.012 0.000 1.167 99 I CB 1.471 39.521 38.000 0.082 0.000 1.320 99 I HN 0.511 nan 8.210 nan 0.000 0.458 100 Q N 4.844 124.424 119.800 -0.367 0.000 2.331 100 Q HA 0.594 4.934 4.340 0.000 0.000 0.267 100 Q C -0.862 174.960 176.000 -0.297 0.000 1.006 100 Q CA -0.247 55.285 55.803 -0.452 0.000 0.818 100 Q CB 2.054 30.227 28.738 -0.941 0.000 1.276 100 Q HN 0.630 nan 8.270 nan 0.000 0.450 101 T N 1.598 116.045 114.554 -0.178 0.000 2.883 101 T HA 0.719 5.069 4.350 0.000 0.000 0.301 101 T C -0.393 174.197 174.700 -0.184 0.000 1.158 101 T CA 0.126 62.164 62.100 -0.103 0.000 1.007 101 T CB 1.312 70.224 68.868 0.074 0.000 1.186 101 T HN 0.586 nan 8.240 nan 0.000 0.499 102 A N 2.173 124.787 122.820 -0.344 0.000 2.251 102 A HA 0.478 4.798 4.320 0.000 0.000 0.209 102 A C -0.156 177.081 177.584 -0.579 0.000 1.187 102 A CA 0.142 51.894 52.037 -0.475 0.000 0.823 102 A CB -0.477 18.208 19.000 -0.525 0.000 0.846 102 A HN 0.555 nan 8.150 nan 0.000 0.486 103 F N -2.237 117.709 119.950 -0.007 0.000 2.509 103 F HA 0.499 5.026 4.527 0.000 0.000 0.334 103 F C 1.523 177.240 175.800 -0.139 0.000 1.060 103 F CA -0.484 57.502 58.000 -0.024 0.000 0.997 103 F CB 0.898 39.993 39.000 0.159 0.000 1.271 103 F HN -0.100 nan 8.300 nan 0.000 0.488 104 T N -0.894 113.700 114.554 0.067 0.000 2.914 104 T HA -0.009 4.341 4.350 0.000 0.000 0.240 104 T C 0.684 175.312 174.700 -0.121 0.000 1.025 104 T CA 0.696 62.765 62.100 -0.051 0.000 1.198 104 T CB -0.184 68.671 68.868 -0.023 0.000 0.892 104 T HN 0.295 nan 8.240 nan 0.000 0.417 105 N N 0.772 119.450 118.700 -0.037 0.000 3.025 105 N HA 0.355 5.095 4.740 0.000 0.000 0.315 105 N C -1.019 174.616 175.510 0.208 0.000 1.511 105 N CA -0.681 52.385 53.050 0.027 0.000 1.097 105 N CB -1.085 37.465 38.487 0.105 0.000 1.395 105 N HN 0.226 nan 8.380 nan 0.000 0.511 106 F N -1.770 118.286 119.950 0.177 0.000 3.079 106 F HA -0.270 4.257 4.527 0.000 0.000 0.274 106 F C -0.306 175.650 175.800 0.260 0.000 0.940 106 F CA 0.194 58.343 58.000 0.248 0.000 0.932 106 F CB -1.960 37.130 39.000 0.149 0.000 0.891 106 F HN -0.041 nan 8.300 nan 0.000 0.722 107 V N -0.570 119.468 119.914 0.206 0.000 2.604 107 V HA 0.209 4.329 4.120 0.000 0.000 0.305 107 V C 0.811 176.646 176.094 -0.432 0.000 1.043 107 V CA -1.030 61.219 62.300 -0.084 0.000 0.888 107 V CB 1.823 33.628 31.823 -0.030 0.000 0.995 107 V HN 0.148 nan 8.190 nan 0.000 0.429 108 Y N 3.891 123.445 120.300 -1.243 0.000 2.200 108 Y HA -0.039 4.512 4.550 0.000 0.000 0.290 108 Y C 1.267 176.963 175.900 -0.341 0.000 1.137 108 Y CA 1.524 58.895 58.100 -1.214 0.000 1.163 108 Y CB 0.310 37.939 38.460 -1.384 0.000 0.988 108 Y HN 0.673 nan 8.280 nan 0.000 0.518 117 G N -0.254 108.472 108.800 -0.123 0.000 2.710 117 G HA2 0.797 4.757 3.960 0.000 0.000 0.198 117 G HA3 0.797 4.757 3.960 0.000 0.000 0.198 117 G C -0.225 174.589 174.900 -0.144 0.000 1.797 117 G CA 0.486 45.507 45.100 -0.133 0.000 0.759 117 G HN 1.529 nan 8.290 nan 0.000 0.808 118 V N -1.600 118.202 119.914 -0.185 0.000 2.925 118 V HA 0.781 4.901 4.120 0.000 0.000 0.311 118 V C -0.970 175.046 176.094 -0.131 0.000 1.104 118 V CA -0.698 61.499 62.300 -0.171 0.000 0.954 118 V CB 1.546 33.209 31.823 -0.268 0.000 1.022 118 V HN 0.381 nan 8.190 nan 0.000 0.427 119 T N 2.481 116.988 114.554 -0.078 0.000 2.977 119 T HA 0.439 4.789 4.350 0.000 0.000 0.346 119 T C -0.305 174.385 174.700 -0.016 0.000 1.140 119 T CA -0.299 61.767 62.100 -0.055 0.000 1.040 119 T CB 1.026 69.873 68.868 -0.036 0.000 1.046 119 T HN 0.666 nan 8.240 nan 0.000 0.494 120 V N 5.931 125.848 119.914 0.005 0.000 2.313 120 V HA 0.246 4.367 4.120 0.000 0.000 0.252 120 V C 0.533 176.648 176.094 0.035 0.000 1.112 120 V CA -0.571 61.753 62.300 0.040 0.000 0.984 120 V CB -0.300 31.575 31.823 0.086 0.000 1.157 120 V HN 0.805 nan 8.190 nan 0.000 0.493 121 Q N 3.599 123.416 119.800 0.028 0.000 2.306 121 Q HA 0.890 5.230 4.340 0.000 0.000 0.265 121 Q C -0.019 175.997 176.000 0.026 0.000 1.022 121 Q CA -0.424 55.396 55.803 0.028 0.000 0.853 121 Q CB 3.029 31.782 28.738 0.025 0.000 1.327 121 Q HN 0.681 nan 8.270 nan 0.000 0.449 122 G N 1.513 110.326 108.800 0.022 0.000 2.351 122 G HA2 0.005 3.965 3.960 0.000 0.000 0.279 122 G HA3 0.005 3.965 3.960 0.000 0.000 0.279 122 G C -1.466 173.443 174.900 0.014 0.000 1.297 122 G CA -1.025 44.086 45.100 0.019 0.000 0.886 122 G HN 0.581 nan 8.290 nan 0.000 0.493 123 N N -0.086 118.624 118.700 0.017 0.000 2.520 123 N HA 0.379 5.119 4.740 0.000 0.000 0.273 123 N C -0.116 175.414 175.510 0.033 0.000 1.155 123 N CA -0.033 53.025 53.050 0.013 0.000 0.967 123 N CB 1.995 40.491 38.487 0.014 0.000 1.092 123 N HN 0.340 nan 8.380 nan 0.000 0.457 124 V N 2.838 122.762 119.914 0.015 0.000 2.406 124 V HA 0.245 4.365 4.120 0.000 0.000 0.272 124 V C 0.087 176.207 176.094 0.043 0.000 1.043 124 V CA -0.651 61.673 62.300 0.041 0.000 0.915 124 V CB 0.472 32.258 31.823 -0.062 0.000 0.988 124 V HN 0.799 nan 8.190 nan 0.000 0.466 125 N N 2.104 120.856 118.700 0.085 0.000 2.455 125 N HA 0.708 5.449 4.740 0.000 0.000 0.278 125 N C 0.318 175.875 175.510 0.079 0.000 1.291 125 N CA -0.245 52.842 53.050 0.062 0.000 0.780 125 N CB 1.873 40.390 38.487 0.050 0.000 1.520 125 N HN 0.879 nan 8.380 nan 0.000 0.486 126 G N -0.207 108.620 108.800 0.046 0.000 2.246 126 G HA2 -0.245 3.715 3.960 0.000 0.000 0.273 126 G HA3 -0.245 3.715 3.960 0.000 0.000 0.273 126 G C -0.444 174.468 174.900 0.020 0.000 1.055 126 G CA 0.028 45.149 45.100 0.034 0.000 0.851 126 G HN 0.624 nan 8.290 nan 0.000 0.500 127 I N 1.753 122.319 120.570 -0.007 0.000 2.452 127 I HA 0.367 4.537 4.170 0.000 0.000 0.287 127 I C 0.972 177.009 176.117 -0.133 0.000 1.079 127 I CA 0.512 61.752 61.300 -0.100 0.000 1.387 127 I CB 0.932 38.863 38.000 -0.115 0.000 1.404 127 I HN 0.403 nan 8.210 nan 0.000 0.522 128 S N 7.295 122.880 115.700 -0.192 0.000 2.526 128 S HA 0.771 5.241 4.470 0.000 0.000 0.293 128 S C -0.685 173.799 174.600 -0.193 0.000 1.092 128 S CA -0.949 57.169 58.200 -0.137 0.000 0.980 128 S CB 2.249 65.412 63.200 -0.061 0.000 1.048 128 S HN 0.655 nan 8.310 nan 0.000 0.483 129 M N 2.916 122.478 119.600 -0.064 0.000 2.151 129 M HA 0.534 5.014 4.480 0.000 0.000 0.290 129 M C -1.284 175.066 176.300 0.084 0.000 0.965 129 M CA -0.320 55.009 55.300 0.049 0.000 0.930 129 M CB 1.456 34.136 32.600 0.133 0.000 1.560 129 M HN 0.883 nan 8.290 nan 0.000 0.438 130 R N 2.512 123.094 120.500 0.135 0.000 2.854 130 R HA 0.611 4.951 4.340 0.000 0.000 0.271 130 R C -1.390 175.036 176.300 0.211 0.000 0.996 130 R CA -0.880 55.303 56.100 0.139 0.000 0.961 130 R CB 2.559 32.924 30.300 0.108 0.000 1.182 130 R HN 0.667 nan 8.270 nan 0.000 0.479 131 Q N 1.639 121.544 119.800 0.174 0.000 2.305 131 Q HA 0.174 4.514 4.340 0.000 0.000 0.271 131 Q C -1.284 174.818 176.000 0.170 0.000 1.046 131 Q CA -0.781 55.138 55.803 0.192 0.000 0.798 131 Q CB 1.696 30.512 28.738 0.130 0.000 1.286 131 Q HN 0.662 nan 8.270 nan 0.000 0.435 132 D N 2.207 122.739 120.400 0.220 0.000 2.440 132 D HA 0.013 4.653 4.640 0.000 0.000 0.269 132 D C 0.702 177.060 176.300 0.097 0.000 1.249 132 D CA -0.149 53.938 54.000 0.145 0.000 1.055 132 D CB 0.542 41.453 40.800 0.185 0.000 1.104 132 D HN 0.712 nan 8.370 nan 0.000 0.561 133 K N -1.328 119.112 120.400 0.067 0.000 2.365 133 K HA -0.045 4.275 4.320 0.000 0.000 0.199 133 K C 0.193 176.819 176.600 0.044 0.000 1.045 133 K CA 0.929 57.245 56.287 0.047 0.000 0.962 133 K CB -0.038 32.481 32.500 0.031 0.000 0.759 133 K HN 0.206 nan 8.250 nan 0.000 0.469 134 D N 0.631 121.060 120.400 0.049 0.000 2.363 134 D HA 0.083 4.723 4.640 0.000 0.000 0.214 134 D C 0.569 176.877 176.300 0.013 0.000 1.093 134 D CA 0.652 54.665 54.000 0.021 0.000 0.837 134 D CB 0.858 41.666 40.800 0.013 0.000 0.948 134 D HN 0.508 nan 8.370 nan 0.000 0.507 135 G N 1.804 110.643 108.800 0.065 0.000 2.153 135 G HA2 -0.263 3.697 3.960 0.000 0.000 0.252 135 G HA3 -0.263 3.697 3.960 0.000 0.000 0.252 135 G C 0.153 175.124 174.900 0.118 0.000 0.994 135 G CA -0.337 44.833 45.100 0.117 0.000 0.698 135 G HN 0.212 nan 8.290 nan 0.000 0.521 136 N N -0.020 118.723 118.700 0.072 0.000 2.497 136 N HA 0.385 5.125 4.740 0.000 0.000 0.271 136 N C 0.154 175.648 175.510 -0.026 0.000 1.142 136 N CA 0.094 53.139 53.050 -0.009 0.000 0.965 136 N CB 1.936 40.401 38.487 -0.036 0.000 1.077 136 N HN 0.114 nan 8.380 nan 0.000 0.462 137 V N 3.128 122.954 119.914 -0.148 0.000 2.435 137 V HA 0.287 4.407 4.120 0.000 0.000 0.290 137 V C -0.772 175.152 176.094 -0.283 0.000 1.030 137 V CA -0.654 61.602 62.300 -0.074 0.000 0.881 137 V CB 0.498 32.320 31.823 -0.002 0.000 0.983 137 V HN 0.482 nan 8.190 nan 0.000 0.445 138 Y N 4.241 124.590 120.300 0.081 0.000 2.478 138 Y HA 0.461 5.011 4.550 0.000 0.000 0.329 138 Y C -0.569 175.404 175.900 0.122 0.000 0.967 138 Y CA -0.477 57.671 58.100 0.080 0.000 1.255 138 Y CB 1.096 39.581 38.460 0.042 0.000 1.103 138 Y HN 0.642 nan 8.280 nan 0.000 0.497 139 Y N 4.170 124.521 120.300 0.084 0.000 2.356 139 Y HA 0.443 4.993 4.550 0.000 0.000 0.334 139 Y C -0.707 175.289 175.900 0.159 0.000 0.958 139 Y CA -0.829 57.330 58.100 0.097 0.000 1.196 139 Y CB 0.626 39.093 38.460 0.012 0.000 1.137 139 Y HN 0.602 nan 8.280 nan 0.000 0.485 140 N N 5.330 124.013 118.700 -0.028 0.000 2.319 140 N HA 0.539 5.279 4.740 0.000 0.000 0.305 140 N C -1.852 173.682 175.510 0.041 0.000 1.103 140 N CA -0.732 52.321 53.050 0.005 0.000 0.815 140 N CB 2.094 40.573 38.487 -0.013 0.000 1.288 140 N HN 0.565 nan 8.380 nan 0.000 0.493 141 Y N -2.012 118.262 120.300 -0.043 0.000 2.741 141 Y HA 0.643 5.193 4.550 0.000 0.000 0.339 141 Y C -0.958 174.941 175.900 -0.003 0.000 1.226 141 Y CA -1.360 56.722 58.100 -0.030 0.000 1.072 141 Y CB 0.565 39.032 38.460 0.011 0.000 1.331 141 Y HN 0.448 nan 8.280 nan 0.000 0.453 142 G N 1.449 110.341 108.800 0.154 0.000 2.454 142 G HA2 0.703 4.664 3.960 0.000 0.000 0.329 142 G HA3 0.703 4.664 3.960 0.000 0.000 0.329 142 G C -1.652 173.344 174.900 0.160 0.000 1.177 142 G CA -1.041 44.091 45.100 0.053 0.000 0.951 142 G HN 0.580 nan 8.290 nan 0.000 0.485 143 I N 1.264 121.876 120.570 0.069 0.000 2.466 143 I HA 0.259 4.429 4.170 0.000 0.000 0.289 143 I C -0.647 175.490 176.117 0.033 0.000 1.026 143 I CA -0.652 60.701 61.300 0.089 0.000 1.078 143 I CB 1.789 39.848 38.000 0.098 0.000 1.249 143 I HN 0.447 nan 8.210 nan 0.000 0.429 144 N N 4.704 123.428 118.700 0.040 0.000 2.527 144 N HA 0.410 5.151 4.740 0.000 0.000 0.236 144 N C 0.174 175.701 175.510 0.029 0.000 0.999 144 N CA -0.136 52.932 53.050 0.029 0.000 0.935 144 N CB 2.169 40.676 38.487 0.034 0.000 1.132 144 N HN 0.818 nan 8.380 nan 0.000 0.511 145 G N 1.198 110.014 108.800 0.026 0.000 2.613 145 G HA2 0.397 4.357 3.960 0.000 0.000 0.303 145 G HA3 0.397 4.357 3.960 0.000 0.000 0.303 145 G C 1.023 175.939 174.900 0.027 0.000 1.312 145 G CA -0.484 44.633 45.100 0.028 0.000 1.036 145 G HN 0.388 nan 8.290 nan 0.000 0.513 146 I N 0.057 120.642 120.570 0.025 0.000 2.260 146 I HA -0.016 4.154 4.170 0.000 0.000 0.237 146 I C 2.963 179.096 176.117 0.027 0.000 1.075 146 I CA 1.409 62.723 61.300 0.023 0.000 1.376 146 I CB -0.151 37.860 38.000 0.019 0.000 1.107 146 I HN 0.493 nan 8.210 nan 0.000 0.420 147 A N 0.494 123.330 122.820 0.027 0.000 1.861 147 A HA 0.131 4.452 4.320 0.000 0.000 0.212 147 A C 0.934 178.543 177.584 0.041 0.000 1.199 147 A CA 1.126 53.182 52.037 0.031 0.000 0.613 147 A CB -0.482 18.534 19.000 0.026 0.000 0.846 147 A HN 0.241 nan 8.150 nan 0.000 0.446 148 V N -2.885 117.056 119.914 0.045 0.000 2.769 148 V HA 0.763 4.883 4.120 0.000 0.000 0.312 148 V C -0.280 175.832 176.094 0.031 0.000 1.061 148 V CA -0.355 61.976 62.300 0.052 0.000 0.931 148 V CB 1.465 33.342 31.823 0.090 0.000 1.010 148 V HN 0.287 nan 8.190 nan 0.000 0.433 149 S N 1.725 117.420 115.700 -0.007 0.000 2.664 149 S HA 0.971 5.441 4.470 0.000 0.000 0.304 149 S C -0.315 174.199 174.600 -0.143 0.000 1.099 149 S CA 0.140 58.303 58.200 -0.061 0.000 1.003 149 S CB 1.614 64.769 63.200 -0.075 0.000 1.092 149 S HN 2.142 nan 8.310 nan 0.000 0.525 150 A N 1.535 124.256 122.820 -0.166 0.000 2.574 150 A HA 0.711 5.031 4.320 0.000 0.000 0.297 150 A C -0.486 176.955 177.584 -0.238 0.000 1.062 150 A CA -0.695 51.208 52.037 -0.223 0.000 0.686 150 A CB 1.235 20.150 19.000 -0.142 0.000 1.285 150 A HN 0.949 nan 8.150 nan 0.000 0.403 151 T N -0.740 113.644 114.554 -0.282 0.000 2.824 151 T HA 0.697 5.048 4.350 0.000 0.000 0.280 151 T C -0.451 174.081 174.700 -0.281 0.000 0.995 151 T CA -0.639 61.310 62.100 -0.251 0.000 1.009 151 T CB 1.240 69.988 68.868 -0.199 0.000 0.955 151 T HN 0.872 nan 8.240 nan 0.000 0.452 152 V N 2.923 122.596 119.914 -0.402 0.000 2.555 152 V HA 0.732 4.853 4.120 0.000 0.000 0.302 152 V C -0.057 175.832 176.094 -0.342 0.000 1.038 152 V CA -0.921 61.103 62.300 -0.460 0.000 0.887 152 V CB 1.938 33.230 31.823 -0.885 0.000 0.991 152 V HN 1.190 nan 8.190 nan 0.000 0.434 153 S N 4.737 120.340 115.700 -0.163 0.000 2.707 153 S HA 0.753 5.223 4.470 0.000 0.000 0.303 153 S C -0.971 173.641 174.600 0.019 0.000 1.132 153 S CA -0.591 57.584 58.200 -0.042 0.000 1.046 153 S CB 1.029 64.216 63.200 -0.021 0.000 1.004 153 S HN 0.495 nan 8.310 nan 0.000 0.483 154 I N 2.938 123.566 120.570 0.097 0.000 2.377 154 I HA 0.474 4.644 4.170 0.000 0.000 0.293 154 I C -0.810 175.311 176.117 0.007 0.000 0.987 154 I CA -1.105 60.238 61.300 0.072 0.000 1.185 154 I CB 1.949 40.017 38.000 0.113 0.000 1.341 154 I HN 0.409 nan 8.210 nan 0.000 0.455 155 V N 6.951 126.817 119.914 -0.080 0.000 2.378 155 V HA 0.332 4.452 4.120 0.000 0.000 0.288 155 V C -0.378 175.589 176.094 -0.212 0.000 1.016 155 V CA -0.655 61.495 62.300 -0.250 0.000 0.840 155 V CB 1.750 33.437 31.823 -0.227 0.000 0.994 155 V HN 0.425 nan 8.190 nan 0.000 0.431 156 L N 5.189 126.268 121.223 -0.239 0.000 2.272 156 L HA 0.598 4.938 4.340 0.000 0.000 0.289 156 L C 0.494 177.293 176.870 -0.119 0.000 1.032 156 L CA 0.592 55.350 54.840 -0.136 0.000 0.810 156 L CB 1.631 43.635 42.059 -0.092 0.000 1.205 156 L HN 0.689 nan 8.230 nan 0.000 0.422 157 T N 4.477 118.980 114.554 -0.084 0.000 2.834 157 T HA 0.373 4.723 4.350 0.000 0.000 0.298 157 T C 0.615 175.261 174.700 -0.089 0.000 0.966 157 T CA 0.215 62.263 62.100 -0.085 0.000 1.141 157 T CB 0.422 69.244 68.868 -0.077 0.000 0.905 157 T HN 0.927 nan 8.240 nan 0.000 0.535 158 G N 1.258 109.969 108.800 -0.149 0.000 2.380 158 G HA2 0.396 4.356 3.960 0.000 0.000 0.242 158 G HA3 0.396 4.356 3.960 0.000 0.000 0.242 158 G C 1.138 175.674 174.900 -0.606 0.000 1.298 158 G CA -0.130 44.733 45.100 -0.396 0.000 0.878 158 G HN 1.327 nan 8.290 nan 0.000 0.542 159 G N 0.794 108.805 108.800 -1.314 0.000 2.162 159 G HA2 -0.037 3.924 3.960 0.000 0.000 0.260 159 G HA3 -0.037 3.924 3.960 0.000 0.000 0.260 159 G C 0.549 175.283 174.900 -0.277 0.000 0.976 159 G CA 1.287 45.951 45.100 -0.727 0.000 0.655 159 G HN 2.068 nan 8.290 nan 0.000 0.533 160 T N -3.219 111.243 114.554 -0.152 0.000 2.812 160 T HA 0.583 4.933 4.350 0.000 0.000 0.294 160 T C 0.459 175.258 174.700 0.166 0.000 1.159 160 T CA 0.058 62.183 62.100 0.041 0.000 1.008 160 T CB 1.278 70.151 68.868 0.008 0.000 1.289 160 T HN 0.687 nan 8.240 nan 0.000 0.514 161 N N -0.604 118.191 118.700 0.157 0.000 2.273 161 N HA 0.135 4.875 4.740 0.000 0.000 0.231 161 N C -0.251 175.320 175.510 0.101 0.000 1.134 161 N CA -0.796 52.343 53.050 0.149 0.000 0.856 161 N CB 0.212 38.797 38.487 0.164 0.000 1.068 161 N HN 0.499 nan 8.380 nan 0.000 0.510 162 Q N 1.072 120.888 119.800 0.027 0.000 2.288 162 Q HA 0.536 4.876 4.340 0.000 0.000 0.258 162 Q C -0.866 175.072 176.000 -0.104 0.000 0.957 162 Q CA -0.405 55.327 55.803 -0.118 0.000 0.919 162 Q CB 1.649 30.310 28.738 -0.129 0.000 1.185 162 Q HN 0.457 nan 8.270 nan 0.000 0.408 163 A N 2.027 124.769 122.820 -0.130 0.000 2.539 163 A HA 0.682 5.002 4.320 0.000 0.000 0.296 163 A C -1.165 176.366 177.584 -0.089 0.000 1.073 163 A CA -0.629 51.350 52.037 -0.097 0.000 0.700 163 A CB 2.294 21.247 19.000 -0.078 0.000 1.296 163 A HN 0.484 nan 8.150 nan 0.000 0.405 164 S N 0.137 115.793 115.700 -0.074 0.000 2.473 164 S HA 0.636 5.106 4.470 0.000 0.000 0.307 164 S C -1.132 173.449 174.600 -0.032 0.000 1.094 164 S CA -0.364 57.802 58.200 -0.057 0.000 1.070 164 S CB 0.940 64.103 63.200 -0.061 0.000 1.019 164 S HN 0.954 nan 8.310 nan 0.000 0.480 165 V N 5.006 124.910 119.914 -0.017 0.000 2.378 165 V HA 0.442 4.562 4.120 0.000 0.000 0.288 165 V C -0.064 176.012 176.094 -0.030 0.000 1.016 165 V CA -0.627 61.675 62.300 0.002 0.000 0.840 165 V CB 1.545 33.397 31.823 0.050 0.000 0.994 165 V HN 0.899 nan 8.190 nan 0.000 0.431 166 T N 6.599 121.124 114.554 -0.048 0.000 2.767 166 T HA 0.680 5.030 4.350 0.000 0.000 0.284 166 T C -0.227 174.402 174.700 -0.118 0.000 0.973 166 T CA -0.079 61.973 62.100 -0.080 0.000 0.996 166 T CB 0.957 69.782 68.868 -0.070 0.000 0.927 166 T HN 0.381 nan 8.240 nan 0.000 0.456 167 I N 3.847 124.325 120.570 -0.153 0.000 2.378 167 I HA 0.361 4.531 4.170 0.000 0.000 0.291 167 I C 0.100 176.025 176.117 -0.320 0.000 0.992 167 I CA -0.752 60.415 61.300 -0.222 0.000 1.154 167 I CB 1.310 39.197 38.000 -0.189 0.000 1.315 167 I HN 0.415 nan 8.210 nan 0.000 0.448 168 N N 8.630 127.149 118.700 -0.302 0.000 2.626 168 N HA 0.394 5.134 4.740 0.000 0.000 0.242 168 N C -2.792 172.511 175.510 -0.346 0.000 1.005 168 N CA -2.190 50.679 53.050 -0.301 0.000 0.905 168 N CB 1.438 39.801 38.487 -0.206 0.000 1.128 168 N HN 0.176 nan 8.380 nan 0.000 0.512 169 P HA 0.266 nan 4.420 nan 0.000 0.286 169 P C -0.620 176.566 177.300 -0.189 0.000 1.269 169 P CA -0.081 62.845 63.100 -0.291 0.000 0.787 169 P CB 0.493 32.016 31.700 -0.295 0.000 0.920 170 N N 2.334 120.907 118.700 -0.212 0.000 2.716 170 N HA -0.233 4.507 4.740 0.000 0.000 0.250 170 N C -0.172 175.364 175.510 0.042 0.000 1.033 170 N CA 0.818 53.806 53.050 -0.103 0.000 0.727 170 N CB -1.999 36.514 38.487 0.045 0.000 0.950 170 N HN 0.553 nan 8.380 nan 0.000 0.541 171 F N -2.520 117.409 119.950 -0.035 0.000 3.048 171 F HA -0.322 4.205 4.527 0.000 0.000 0.287 171 F C 1.858 177.637 175.800 -0.035 0.000 0.796 171 F CA 1.095 59.074 58.000 -0.035 0.000 1.111 171 F CB -2.514 36.473 39.000 -0.022 0.000 1.320 171 F HN 0.388 nan 8.300 nan 0.000 0.430 172 S N -0.750 114.990 115.700 0.066 0.000 2.461 172 S HA 0.490 4.960 4.470 0.000 0.000 0.228 172 S C 1.166 175.773 174.600 0.012 0.000 1.005 172 S CA 0.549 58.775 58.200 0.043 0.000 0.942 172 S CB 0.579 63.792 63.200 0.022 0.000 0.776 172 S HN 1.715 nan 8.310 nan 0.000 0.514 173 G N 0.746 109.534 108.800 -0.020 0.000 2.334 173 G HA2 0.051 4.011 3.960 0.000 0.000 0.566 173 G HA3 0.051 4.011 3.960 0.000 0.000 0.566 173 G C -1.607 173.240 174.900 -0.088 0.000 1.413 173 G CA -1.133 43.945 45.100 -0.036 0.000 0.993 173 G HN 0.147 nan 8.290 nan 0.000 0.642 174 N N 0.329 118.979 118.700 -0.082 0.000 2.440 174 N HA 0.326 5.066 4.740 0.000 0.000 0.265 174 N C 1.145 176.592 175.510 -0.105 0.000 1.239 174 N CA 1.010 53.994 53.050 -0.110 0.000 0.909 174 N CB 1.173 39.612 38.487 -0.080 0.000 1.066 174 N HN 0.611 nan 8.380 nan 0.000 0.474 175 T N 0.724 115.183 114.554 -0.160 0.000 3.028 175 T HA 0.196 4.546 4.350 0.000 0.000 0.250 175 T C 0.442 175.104 174.700 -0.063 0.000 0.979 175 T CA -0.018 62.018 62.100 -0.107 0.000 1.004 175 T CB 0.564 69.327 68.868 -0.175 0.000 1.120 175 T HN 0.332 nan 8.240 nan 0.000 0.482 176 L N 1.837 122.973 121.223 -0.144 0.000 2.464 176 L HA 0.619 4.959 4.340 0.000 0.000 0.266 176 L C -1.654 175.132 176.870 -0.140 0.000 0.965 176 L CA -0.241 54.528 54.840 -0.119 0.000 0.833 176 L CB 2.299 44.412 42.059 0.090 0.000 1.296 176 L HN -0.044 nan 8.230 nan 0.000 0.405 177 T N 5.524 119.968 114.554 -0.185 0.000 2.807 177 T HA 0.567 4.917 4.350 0.000 0.000 0.279 177 T C -0.424 174.192 174.700 -0.140 0.000 0.993 177 T CA -0.411 61.607 62.100 -0.137 0.000 0.970 177 T CB 1.423 70.215 68.868 -0.125 0.000 0.950 177 T HN 0.468 nan 8.240 nan 0.000 0.441 178 M N 3.743 123.301 119.600 -0.071 0.000 2.205 178 M HA 0.410 4.890 4.480 0.000 0.000 0.344 178 M C -0.386 175.892 176.300 -0.037 0.000 1.085 178 M CA -0.779 54.498 55.300 -0.038 0.000 1.001 178 M CB 1.097 33.713 32.600 0.026 0.000 1.626 178 M HN 0.399 nan 8.290 nan 0.000 0.442 179 N N 2.215 120.885 118.700 -0.050 0.000 2.392 179 N HA 0.768 5.508 4.740 0.000 0.000 0.283 179 N C -0.300 175.171 175.510 -0.066 0.000 1.003 179 N CA -0.056 52.953 53.050 -0.068 0.000 0.892 179 N CB 2.248 40.685 38.487 -0.084 0.000 1.193 179 N HN 0.960 nan 8.380 nan 0.000 0.487 180 G N 0.811 109.530 108.800 -0.134 0.000 2.474 180 G HA2 0.296 4.256 3.960 0.000 0.000 0.234 180 G HA3 0.296 4.256 3.960 0.000 0.000 0.234 180 G C -2.054 172.620 174.900 -0.376 0.000 1.204 180 G CA -0.413 44.563 45.100 -0.205 0.000 0.939 180 G HN 0.349 nan 8.290 nan 0.000 0.491 181 Y N -0.362 119.983 120.300 0.075 0.000 2.341 181 Y HA 0.658 5.208 4.550 0.000 0.000 0.338 181 Y C -0.156 175.786 175.900 0.069 0.000 0.965 181 Y CA -0.648 57.491 58.100 0.065 0.000 1.108 181 Y CB 2.130 40.631 38.460 0.069 0.000 1.180 181 Y HN 0.390 nan 8.280 nan 0.000 0.458 182 L N 6.141 127.460 121.223 0.161 0.000 2.261 182 L HA 0.620 4.960 4.340 0.000 0.000 0.289 182 L C -0.500 176.437 176.870 0.112 0.000 1.059 182 L CA -0.503 54.396 54.840 0.098 0.000 0.816 182 L CB 0.160 42.206 42.059 -0.023 0.000 1.191 182 L HN 0.481 nan 8.230 nan 0.000 0.431 183 V N 3.420 123.422 119.914 0.146 0.000 2.960 183 V HA 0.781 4.901 4.120 0.000 0.000 0.315 183 V C -2.590 173.595 176.094 0.151 0.000 1.087 183 V CA -2.577 59.806 62.300 0.139 0.000 0.982 183 V CB 1.470 33.395 31.823 0.171 0.000 1.039 183 V HN 0.590 nan 8.190 nan 0.000 0.437 184 P HA 0.147 nan 4.420 nan 0.000 0.268 184 P C -0.958 176.443 177.300 0.169 0.000 1.205 184 P CA 0.150 63.325 63.100 0.124 0.000 0.771 184 P CB 0.008 31.739 31.700 0.052 0.000 0.858 185 Y N 3.437 123.775 120.300 0.064 0.000 2.610 185 Y HA 0.066 4.616 4.550 0.000 0.000 0.332 185 Y C 0.128 176.074 175.900 0.076 0.000 1.201 185 Y CA 0.490 58.637 58.100 0.079 0.000 1.465 185 Y CB 0.063 38.501 38.460 -0.037 0.000 1.283 185 Y HN 0.356 nan 8.280 nan 0.000 0.563 186 N N 4.132 122.471 118.700 -0.602 0.000 2.519 186 N HA 0.192 4.932 4.740 0.000 0.000 0.286 186 N C -0.024 174.960 175.510 -0.877 0.000 1.079 186 N CA -0.482 52.138 53.050 -0.718 0.000 0.878 186 N CB 1.181 39.118 38.487 -0.917 0.000 1.375 186 N HN 0.640 nan 8.380 nan 0.000 0.514 187 E N 1.651 121.464 120.200 -0.647 0.000 2.130 187 E HA -0.104 4.246 4.350 0.000 0.000 0.196 187 E C 1.678 178.089 176.600 -0.315 0.000 0.998 187 E CA 1.730 57.895 56.400 -0.391 0.000 0.806 187 E CB -0.291 29.325 29.700 -0.140 0.000 0.738 187 E HN 0.761 nan 8.360 nan 0.000 0.459 188 G N 0.767 109.378 108.800 -0.315 0.000 2.910 188 G HA2 -0.317 3.643 3.960 0.000 0.000 0.206 188 G HA3 -0.317 3.643 3.960 0.000 0.000 0.206 188 G C 1.024 175.764 174.900 -0.267 0.000 1.406 188 G CA 1.258 46.238 45.100 -0.199 0.000 0.816 188 G HN 0.301 nan 8.290 nan 0.000 0.669 189 H N 0.552 119.287 119.070 -0.559 0.000 2.394 189 H HA -0.023 4.533 4.556 0.000 0.000 0.297 189 H C 1.150 176.045 175.328 -0.722 0.000 1.113 189 H CA 1.169 56.832 56.048 -0.642 0.000 1.277 189 H CB -0.780 28.501 29.762 -0.801 0.000 1.370 189 H HN 0.616 nan 8.280 nan 0.000 0.506 190 H N -1.655 117.159 119.070 -0.426 0.000 2.585 190 H HA 0.602 5.158 4.556 0.000 0.000 0.338 190 H C -0.040 175.044 175.328 -0.407 0.000 1.295 190 H CA -0.612 55.179 56.048 -0.429 0.000 1.356 190 H CB 1.634 31.189 29.762 -0.346 0.000 1.736 190 H HN 0.246 nan 8.280 nan 0.000 0.629 191 H N 0.000 119.129 119.070 0.098 0.000 2.539 191 H HA 0.000 4.556 4.556 0.000 0.000 0.296 191 H CA 0.000 56.086 56.048 0.063 0.000 1.023 191 H CB 0.000 29.779 29.762 0.028 0.000 1.292 191 H HN 0.000 nan 8.280 nan 0.000 0.496