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 2i8u_1_B DATA FIRST_RESID 2 DATA SEQUENCE MFLRQEDFAT VVRSTPLVSL DFIVENSRGE FLLGKRTNRP AQGYWFVPGG DATA SEQUENCE RVQKDETLEA AFERLTMAEL GLRLPITAGQ FYGVWQHFYD DNFSGTDFTT DATA SEQUENCE HYVVLGFRFR VAEEELLLPD EQHDDYRWLT PDALLASENV HANSRVYFN 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.327 176.300 0.044 0.000 1.140 2 M CA 0.000 55.323 55.300 0.038 0.000 0.988 2 M CB 0.000 32.606 32.600 0.011 0.000 1.302 3 F N 5.362 125.257 119.950 -0.090 0.000 2.404 3 F HA 0.526 5.053 4.527 0.000 0.000 0.359 3 F C -0.778 174.943 175.800 -0.131 0.000 1.134 3 F CA -0.284 57.629 58.000 -0.146 0.000 1.160 3 F CB 0.518 39.439 39.000 -0.131 0.000 1.186 3 F HN 0.432 nan 8.300 nan 0.000 0.526 4 L N 6.471 127.398 121.223 -0.494 0.000 2.439 4 L HA 0.281 4.621 4.340 0.000 0.000 0.269 4 L C 0.723 177.401 176.870 -0.320 0.000 1.179 4 L CA -0.661 53.990 54.840 -0.314 0.000 0.828 4 L CB 0.444 42.361 42.059 -0.237 0.000 1.106 4 L HN 0.615 nan 8.230 nan 0.000 0.467 5 R N 1.600 122.032 120.500 -0.113 0.000 2.784 5 R HA -0.026 4.314 4.340 0.000 0.000 0.266 5 R C 0.888 177.182 176.300 -0.010 0.000 1.044 5 R CA -0.194 55.880 56.100 -0.043 0.000 1.151 5 R CB 0.299 30.605 30.300 0.010 0.000 1.037 5 R HN 0.700 nan 8.270 nan 0.000 0.478 6 Q N 1.142 120.978 119.800 0.060 0.000 2.135 6 Q HA -0.223 4.117 4.340 0.000 0.000 0.204 6 Q C 1.102 177.229 176.000 0.213 0.000 0.981 6 Q CA 2.298 58.211 55.803 0.184 0.000 0.856 6 Q CB -0.211 28.656 28.738 0.215 0.000 0.902 6 Q HN 0.834 nan 8.270 nan 0.000 0.425 7 E N 1.009 121.284 120.200 0.125 0.000 2.077 7 E HA -0.164 4.186 4.350 0.000 0.000 0.193 7 E C 1.669 178.318 176.600 0.083 0.000 0.989 7 E CA 1.524 57.983 56.400 0.098 0.000 0.800 7 E CB -0.171 29.562 29.700 0.055 0.000 0.746 7 E HN 0.491 nan 8.360 nan 0.000 0.452 8 D N -0.530 119.910 120.400 0.066 0.000 2.194 8 D HA -0.092 4.548 4.640 0.000 0.000 0.204 8 D C 1.578 177.928 176.300 0.084 0.000 0.964 8 D CA 0.457 54.483 54.000 0.044 0.000 0.846 8 D CB -0.166 40.645 40.800 0.019 0.000 0.962 8 D HN 0.097 nan 8.370 nan 0.000 0.490 9 F N 2.158 122.050 119.950 -0.096 0.000 2.186 9 F HA -0.057 4.470 4.527 0.000 0.000 0.299 9 F C 2.200 178.022 175.800 0.036 0.000 1.090 9 F CA 0.900 58.793 58.000 -0.177 0.000 1.307 9 F CB -0.468 38.250 39.000 -0.470 0.000 1.019 9 F HN -0.088 nan 8.300 nan 0.000 0.489 10 A N -0.559 122.392 122.820 0.219 0.000 1.883 10 A HA -0.205 4.115 4.320 0.000 0.000 0.217 10 A C 2.252 179.750 177.584 -0.144 0.000 1.186 10 A CA 2.448 54.622 52.037 0.228 0.000 0.624 10 A CB -1.454 17.704 19.000 0.264 0.000 0.822 10 A HN 0.401 nan 8.150 nan 0.000 0.444 11 T N -0.419 114.069 114.554 -0.111 0.000 2.746 11 T HA -0.115 4.235 4.350 0.000 0.000 0.267 11 T C 1.877 176.473 174.700 -0.173 0.000 1.039 11 T CA 1.497 63.495 62.100 -0.169 0.000 1.142 11 T CB -0.428 68.387 68.868 -0.089 0.000 0.866 11 T HN 0.146 nan 8.240 nan 0.000 0.444 12 V N 1.175 121.016 119.914 -0.121 0.000 2.261 12 V HA -0.162 3.958 4.120 0.000 0.000 0.246 12 V C 2.662 178.654 176.094 -0.170 0.000 1.047 12 V CA 1.477 63.711 62.300 -0.109 0.000 1.015 12 V CB -0.649 31.157 31.823 -0.029 0.000 0.642 12 V HN 0.315 nan 8.190 nan 0.000 0.446 13 V N -0.325 119.433 119.914 -0.260 0.000 2.343 13 V HA -0.259 3.861 4.120 0.000 0.000 0.247 13 V C 2.550 178.570 176.094 -0.123 0.000 1.051 13 V CA 2.003 64.188 62.300 -0.192 0.000 1.036 13 V CB -0.825 30.920 31.823 -0.131 0.000 0.654 13 V HN 0.456 nan 8.190 nan 0.000 0.451 14 R N -0.173 120.104 120.500 -0.372 0.000 2.120 14 R HA -0.099 4.241 4.340 0.000 0.000 0.234 14 R C 2.190 178.376 176.300 -0.190 0.000 1.123 14 R CA 1.689 57.511 56.100 -0.463 0.000 0.975 14 R CB -0.195 29.656 30.300 -0.748 0.000 0.866 14 R HN 0.481 nan 8.270 nan 0.000 0.446 15 S N -1.374 114.236 115.700 -0.150 0.000 2.512 15 S HA 0.079 4.549 4.470 0.000 0.000 0.216 15 S C 0.368 174.947 174.600 -0.036 0.000 1.006 15 S CA -0.064 58.086 58.200 -0.083 0.000 0.915 15 S CB 1.241 64.388 63.200 -0.089 0.000 0.824 15 S HN 0.175 nan 8.310 nan 0.000 0.497 16 T N 2.361 116.891 114.554 -0.039 0.000 2.830 16 T HA 0.382 4.732 4.350 0.000 0.000 0.322 16 T C -3.184 171.462 174.700 -0.091 0.000 1.501 16 T CA -1.528 60.550 62.100 -0.037 0.000 1.036 16 T CB 1.508 70.348 68.868 -0.047 0.000 1.379 16 T HN -0.225 nan 8.240 nan 0.000 0.493 17 P HA 0.331 nan 4.420 nan 0.000 0.271 17 P C -0.441 176.702 177.300 -0.262 0.000 1.216 17 P CA -0.312 62.522 63.100 -0.443 0.000 0.776 17 P CB 0.440 31.677 31.700 -0.772 0.000 0.881 18 L N 1.971 123.029 121.223 -0.275 0.000 2.439 18 L HA 0.360 4.700 4.340 0.000 0.000 0.261 18 L C 0.335 177.165 176.870 -0.067 0.000 1.153 18 L CA -0.869 53.873 54.840 -0.164 0.000 0.808 18 L CB 0.645 42.526 42.059 -0.297 0.000 1.126 18 L HN 0.109 nan 8.230 nan 0.000 0.460 19 V N 0.954 120.885 119.914 0.029 0.000 2.448 19 V HA 0.492 4.612 4.120 0.000 0.000 0.295 19 V C -0.095 176.087 176.094 0.148 0.000 1.025 19 V CA -0.367 61.981 62.300 0.080 0.000 0.859 19 V CB 1.595 33.458 31.823 0.066 0.000 0.988 19 V HN 0.944 nan 8.190 nan 0.000 0.431 20 S N 5.245 121.052 115.700 0.179 0.000 2.667 20 S HA 0.851 5.321 4.470 0.000 0.000 0.292 20 S C -1.122 173.562 174.600 0.141 0.000 1.126 20 S CA -0.963 57.335 58.200 0.164 0.000 0.881 20 S CB 1.945 65.260 63.200 0.192 0.000 1.132 20 S HN 0.452 nan 8.310 nan 0.000 0.492 21 L N 1.483 122.750 121.223 0.073 0.000 2.313 21 L HA 0.612 4.952 4.340 0.000 0.000 0.283 21 L C -1.102 175.607 176.870 -0.269 0.000 1.013 21 L CA -0.749 54.138 54.840 0.078 0.000 0.816 21 L CB 1.457 43.601 42.059 0.141 0.000 1.236 21 L HN 0.596 nan 8.230 nan 0.000 0.419 22 D N 2.221 122.536 120.400 -0.142 0.000 2.248 22 D HA 0.528 5.168 4.640 0.000 0.000 0.246 22 D C -0.971 175.235 176.300 -0.157 0.000 1.027 22 D CA -0.008 53.842 54.000 -0.249 0.000 0.853 22 D CB 1.847 42.608 40.800 -0.066 0.000 1.243 22 D HN 0.029 nan 8.370 nan 0.000 0.462 23 F N 1.724 121.710 119.950 0.059 0.000 2.426 23 F HA 0.405 4.932 4.527 0.000 0.000 0.348 23 F C 0.180 175.880 175.800 -0.168 0.000 1.124 23 F CA -1.065 56.948 58.000 0.021 0.000 1.008 23 F CB 0.723 39.774 39.000 0.085 0.000 1.139 23 F HN 0.078 nan 8.300 nan 0.000 0.452 24 I N 4.622 125.150 120.570 -0.071 0.000 2.282 24 I HA 0.253 4.423 4.170 0.000 0.000 0.290 24 I C -0.417 175.632 176.117 -0.113 0.000 1.090 24 I CA -0.351 60.874 61.300 -0.125 0.000 1.231 24 I CB 0.605 38.398 38.000 -0.344 0.000 1.434 24 I HN 0.185 nan 8.210 nan 0.000 0.487 25 V N 5.972 125.877 119.914 -0.016 0.000 2.347 25 V HA 0.378 4.498 4.120 0.000 0.000 0.280 25 V C 0.247 176.466 176.094 0.209 0.000 1.021 25 V CA -0.758 61.461 62.300 -0.135 0.000 0.847 25 V CB 1.362 33.105 31.823 -0.134 0.000 0.990 25 V HN 0.632 nan 8.190 nan 0.000 0.444 26 E N 4.126 124.371 120.200 0.075 0.000 2.214 26 E HA 0.398 4.748 4.350 0.000 0.000 0.274 26 E C -0.379 176.162 176.600 -0.098 0.000 0.977 26 E CA -0.658 55.633 56.400 -0.181 0.000 0.827 26 E CB 1.409 30.924 29.700 -0.309 0.000 1.130 26 E HN 0.867 nan 8.360 nan 0.000 0.394 27 N N 0.916 119.433 118.700 -0.306 0.000 2.717 27 N HA 0.114 4.854 4.740 0.000 0.000 0.314 27 N C 0.181 175.482 175.510 -0.348 0.000 1.324 27 N CA -0.484 52.246 53.050 -0.534 0.000 0.902 27 N CB 0.152 37.971 38.487 -1.113 0.000 1.126 27 N HN 0.232 nan 8.380 nan 0.000 0.579 28 S N -1.324 114.175 115.700 -0.335 0.000 2.561 28 S HA 0.123 4.593 4.470 0.000 0.000 0.225 28 S C 0.957 175.444 174.600 -0.188 0.000 0.977 28 S CA 0.184 58.254 58.200 -0.217 0.000 0.926 28 S CB -0.274 62.812 63.200 -0.189 0.000 0.769 28 S HN 0.440 nan 8.310 nan 0.000 0.533 29 R N 0.361 120.727 120.500 -0.223 0.000 2.509 29 R HA 0.256 4.596 4.340 0.000 0.000 0.300 29 R C 1.085 177.294 176.300 -0.152 0.000 0.985 29 R CA 0.262 56.264 56.100 -0.165 0.000 1.092 29 R CB 0.449 30.652 30.300 -0.162 0.000 1.237 29 R HN 0.316 nan 8.270 nan 0.000 0.546 30 G N 1.578 110.257 108.800 -0.203 0.000 2.176 30 G HA2 -0.305 3.655 3.960 0.000 0.000 0.252 30 G HA3 -0.305 3.655 3.960 0.000 0.000 0.252 30 G C -0.265 174.466 174.900 -0.282 0.000 1.024 30 G CA 0.261 45.237 45.100 -0.206 0.000 0.755 30 G HN 0.401 nan 8.290 nan 0.000 0.507 31 E N -1.385 118.597 120.200 -0.364 0.000 2.235 31 E HA 0.766 5.116 4.350 0.000 0.000 0.265 31 E C -0.675 175.712 176.600 -0.356 0.000 0.940 31 E CA -0.904 55.378 56.400 -0.197 0.000 0.819 31 E CB 1.245 30.958 29.700 0.022 0.000 1.206 31 E HN 0.139 nan 8.360 nan 0.000 0.409 32 F N 0.914 120.972 119.950 0.179 0.000 2.532 32 F HA 0.325 4.852 4.527 0.000 0.000 0.321 32 F C -0.451 175.325 175.800 -0.039 0.000 1.089 32 F CA -1.139 56.956 58.000 0.157 0.000 0.926 32 F CB 1.081 40.127 39.000 0.076 0.000 1.168 32 F HN 0.226 nan 8.300 nan 0.000 0.459 33 L N 3.876 125.022 121.223 -0.130 0.000 2.319 33 L HA 0.535 4.875 4.340 0.000 0.000 0.280 33 L C -1.260 175.487 176.870 -0.206 0.000 1.099 33 L CA 0.031 54.489 54.840 -0.637 0.000 0.828 33 L CB 0.081 41.540 42.059 -1.000 0.000 1.150 33 L HN 0.467 nan 8.230 nan 0.000 0.442 34 L N 4.699 125.836 121.223 -0.143 0.000 2.401 34 L HA 0.841 5.181 4.340 0.000 0.000 0.266 34 L C 0.257 177.210 176.870 0.139 0.000 0.991 34 L CA -0.113 54.763 54.840 0.061 0.000 0.818 34 L CB 2.089 44.233 42.059 0.142 0.000 1.321 34 L HN 0.685 nan 8.230 nan 0.000 0.413 35 G N 0.478 109.229 108.800 -0.083 0.000 2.453 35 G HA2 0.550 4.510 3.960 0.000 0.000 0.323 35 G HA3 0.550 4.510 3.960 0.000 0.000 0.323 35 G C -1.330 173.383 174.900 -0.312 0.000 1.198 35 G CA -0.639 44.112 45.100 -0.581 0.000 0.959 35 G HN 0.477 nan 8.290 nan 0.000 0.482 36 K N 1.389 121.384 120.400 -0.675 0.000 2.267 36 K HA 0.264 4.584 4.320 0.000 0.000 0.282 36 K C 0.457 176.885 176.600 -0.286 0.000 1.078 36 K CA -0.434 55.360 56.287 -0.823 0.000 0.903 36 K CB 0.333 31.976 32.500 -1.428 0.000 1.111 36 K HN 0.412 nan 8.250 nan 0.000 0.475 37 R N 1.945 122.385 120.500 -0.100 0.000 2.537 37 R HA -0.004 4.336 4.340 0.000 0.000 0.280 37 R C 0.957 177.152 176.300 -0.176 0.000 1.058 37 R CA 0.418 56.448 56.100 -0.116 0.000 1.057 37 R CB 0.502 30.746 30.300 -0.093 0.000 0.973 37 R HN 0.755 nan 8.270 nan 0.000 0.438 38 T N -1.810 112.621 114.554 -0.205 0.000 3.040 38 T HA 0.114 4.464 4.350 0.000 0.000 0.250 38 T C 0.514 175.145 174.700 -0.115 0.000 1.058 38 T CA -0.182 61.830 62.100 -0.148 0.000 0.988 38 T CB 0.196 68.985 68.868 -0.132 0.000 0.993 38 T HN 0.333 nan 8.240 nan 0.000 0.519 39 N N 1.554 120.175 118.700 -0.130 0.000 2.384 39 N HA 0.454 5.194 4.740 0.000 0.000 0.301 39 N C -0.489 174.962 175.510 -0.098 0.000 1.133 39 N CA -0.694 52.307 53.050 -0.082 0.000 0.853 39 N CB 1.722 40.177 38.487 -0.054 0.000 1.241 39 N HN 0.248 nan 8.380 nan 0.000 0.502 40 R N 0.914 121.373 120.500 -0.068 0.000 2.582 40 R HA 0.329 4.670 4.340 0.000 0.000 0.271 40 R C -1.858 174.385 176.300 -0.095 0.000 1.078 40 R CA -1.048 54.991 56.100 -0.102 0.000 1.127 40 R CB 0.158 30.405 30.300 -0.089 0.000 1.038 40 R HN 0.415 nan 8.270 nan 0.000 0.500 41 P HA 0.065 nan 4.420 nan 0.000 0.277 41 P C -0.569 176.382 177.300 -0.581 0.000 1.271 41 P CA -0.136 62.710 63.100 -0.424 0.000 0.795 41 P CB 0.624 31.909 31.700 -0.693 0.000 1.101 42 A N -1.524 120.980 122.820 -0.527 0.000 2.832 42 A HA -0.242 4.079 4.320 0.000 0.000 0.280 42 A C 0.600 178.204 177.584 0.034 0.000 1.464 42 A CA 0.984 52.828 52.037 -0.322 0.000 0.804 42 A CB -2.746 15.790 19.000 -0.772 0.000 1.020 42 A HN 0.690 nan 8.150 nan 0.000 0.563 43 Q N -0.761 119.058 119.800 0.032 0.000 2.337 43 Q HA 0.395 4.735 4.340 0.000 0.000 0.270 43 Q C 1.459 177.498 176.000 0.064 0.000 1.002 43 Q CA 1.293 57.101 55.803 0.010 0.000 0.888 43 Q CB 0.185 28.905 28.738 -0.031 0.000 1.222 43 Q HN 1.943 nan 8.270 nan 0.000 0.400 44 G N 2.574 111.347 108.800 -0.044 0.000 2.179 44 G HA2 -0.306 3.654 3.960 0.000 0.000 0.260 44 G HA3 -0.306 3.654 3.960 0.000 0.000 0.260 44 G C -0.609 174.170 174.900 -0.202 0.000 0.977 44 G CA 0.265 45.275 45.100 -0.150 0.000 0.641 44 G HN 0.626 nan 8.290 nan 0.000 0.533 45 Y N -0.932 119.339 120.300 -0.049 0.000 2.376 45 Y HA 0.596 5.146 4.550 0.000 0.000 0.325 45 Y C 0.632 176.529 175.900 -0.005 0.000 1.199 45 Y CA -1.132 57.007 58.100 0.065 0.000 1.206 45 Y CB 0.709 39.342 38.460 0.287 0.000 1.229 45 Y HN 0.166 nan 8.280 nan 0.000 0.480 46 W N 3.135 124.605 121.300 0.283 0.000 2.216 46 W HA 0.389 5.049 4.660 0.000 0.000 0.326 46 W C -0.713 175.974 176.519 0.280 0.000 1.319 46 W CA -0.001 57.456 57.345 0.186 0.000 1.213 46 W CB 0.251 29.755 29.460 0.074 0.000 1.171 46 W HN 0.252 nan 8.180 nan 0.000 0.557 47 F N 2.285 122.392 119.950 0.261 0.000 2.654 47 F HA 0.439 4.966 4.527 0.000 0.000 0.308 47 F C -0.032 175.853 175.800 0.142 0.000 1.108 47 F CA -1.453 56.657 58.000 0.184 0.000 0.957 47 F CB 0.981 40.051 39.000 0.117 0.000 1.309 47 F HN 0.136 nan 8.300 nan 0.000 0.446 48 V N 1.936 121.954 119.914 0.174 0.000 2.963 48 V HA 0.452 4.572 4.120 0.000 0.000 0.306 48 V C -2.623 173.665 176.094 0.323 0.000 1.077 48 V CA -1.426 60.995 62.300 0.203 0.000 1.124 48 V CB -0.001 31.885 31.823 0.105 0.000 0.987 48 V HN 0.564 nan 8.190 nan 0.000 0.487 49 P HA 0.608 nan 4.420 nan 0.000 0.271 49 P C 0.158 177.521 177.300 0.105 0.000 1.218 49 P CA 0.581 63.844 63.100 0.271 0.000 0.780 49 P CB 0.989 32.884 31.700 0.324 0.000 0.901 50 G N -0.188 108.617 108.800 0.008 0.000 2.328 50 G HA2 0.587 4.547 3.960 0.000 0.000 0.295 50 G HA3 0.587 4.547 3.960 0.000 0.000 0.295 50 G C -1.422 173.403 174.900 -0.124 0.000 1.413 50 G CA -0.077 44.842 45.100 -0.301 0.000 0.817 50 G HN 0.723 nan 8.290 nan 0.000 0.546 51 G N -1.023 107.697 108.800 -0.134 0.000 2.559 51 G HA2 0.741 4.701 3.960 0.000 0.000 0.291 51 G HA3 0.741 4.701 3.960 0.000 0.000 0.291 51 G C -0.681 174.256 174.900 0.062 0.000 1.424 51 G CA -0.390 44.713 45.100 0.006 0.000 0.786 51 G HN 1.087 nan 8.290 nan 0.000 0.485 52 R N -0.591 119.983 120.500 0.122 0.000 2.500 52 R HA 0.668 5.008 4.340 0.000 0.000 0.275 52 R C -0.719 175.636 176.300 0.092 0.000 1.051 52 R CA -0.590 55.593 56.100 0.138 0.000 1.088 52 R CB 1.381 31.775 30.300 0.156 0.000 1.063 52 R HN 0.213 nan 8.270 nan 0.000 0.511 53 V N 3.024 122.996 119.914 0.096 0.000 2.498 53 V HA 0.097 4.217 4.120 0.000 0.000 0.279 53 V C 0.371 176.499 176.094 0.056 0.000 1.048 53 V CA -0.369 61.981 62.300 0.083 0.000 0.967 53 V CB 1.131 33.013 31.823 0.098 0.000 0.988 53 V HN 0.770 nan 8.190 nan 0.000 0.473 54 Q N 2.001 121.828 119.800 0.045 0.000 2.212 54 Q HA 0.368 4.708 4.340 0.000 0.000 0.238 54 Q C -0.180 175.835 176.000 0.025 0.000 0.955 54 Q CA -0.984 54.834 55.803 0.025 0.000 0.906 54 Q CB 0.912 29.667 28.738 0.027 0.000 1.215 54 Q HN 0.526 nan 8.270 nan 0.000 0.478 55 K N 1.448 121.856 120.400 0.014 0.000 2.484 55 K HA -0.116 4.204 4.320 0.000 0.000 0.280 55 K C -0.670 175.941 176.600 0.018 0.000 1.013 55 K CA 0.701 56.997 56.287 0.014 0.000 1.029 55 K CB -0.018 32.486 32.500 0.007 0.000 0.902 55 K HN 0.538 nan 8.250 nan 0.000 0.481 56 D N 1.411 121.822 120.400 0.019 0.000 3.059 56 D HA -0.211 4.429 4.640 0.000 0.000 0.220 56 D C -0.770 175.544 176.300 0.024 0.000 1.169 56 D CA 1.104 55.116 54.000 0.019 0.000 0.902 56 D CB -0.845 39.964 40.800 0.015 0.000 1.116 56 D HN 0.790 nan 8.370 nan 0.000 0.417 57 E N 0.822 121.041 120.200 0.031 0.000 2.174 57 E HA 0.339 4.689 4.350 0.000 0.000 0.282 57 E C 0.364 176.991 176.600 0.045 0.000 0.992 57 E CA -0.390 56.033 56.400 0.038 0.000 0.803 57 E CB 0.863 30.590 29.700 0.045 0.000 1.090 57 E HN 0.197 nan 8.360 nan 0.000 0.396 58 T N 1.368 115.947 114.554 0.042 0.000 2.860 58 T HA 0.118 4.468 4.350 0.000 0.000 0.299 58 T C 1.547 176.287 174.700 0.068 0.000 1.045 58 T CA -0.541 61.587 62.100 0.046 0.000 1.071 58 T CB 0.664 69.551 68.868 0.032 0.000 0.985 58 T HN 0.551 nan 8.240 nan 0.000 0.537 59 L N 0.491 121.761 121.223 0.079 0.000 2.131 59 L HA -0.075 4.265 4.340 0.000 0.000 0.210 59 L C 2.843 179.776 176.870 0.105 0.000 1.092 59 L CA 1.383 56.293 54.840 0.118 0.000 0.759 59 L CB -0.658 41.486 42.059 0.142 0.000 0.903 59 L HN 0.709 nan 8.230 nan 0.000 0.435 60 E N 0.513 120.744 120.200 0.051 0.000 2.051 60 E HA -0.194 4.156 4.350 0.000 0.000 0.192 60 E C 2.304 178.941 176.600 0.061 0.000 0.991 60 E CA 1.476 57.886 56.400 0.017 0.000 0.799 60 E CB -0.341 29.351 29.700 -0.014 0.000 0.748 60 E HN 0.449 nan 8.360 nan 0.000 0.449 61 A N 0.909 123.764 122.820 0.059 0.000 1.898 61 A HA -0.015 4.305 4.320 0.000 0.000 0.216 61 A C 2.360 179.996 177.584 0.087 0.000 1.181 61 A CA 1.677 53.749 52.037 0.059 0.000 0.620 61 A CB -0.814 18.212 19.000 0.042 0.000 0.819 61 A HN 0.277 nan 8.150 nan 0.000 0.442 62 A N -1.248 121.637 122.820 0.108 0.000 1.933 62 A HA -0.079 4.241 4.320 0.000 0.000 0.218 62 A C 2.053 179.737 177.584 0.168 0.000 1.175 62 A CA 1.542 53.654 52.037 0.126 0.000 0.628 62 A CB -0.722 18.359 19.000 0.135 0.000 0.814 62 A HN 0.621 nan 8.150 nan 0.000 0.444 63 F N 0.738 120.709 119.950 0.034 0.000 2.134 63 F HA -0.168 4.359 4.527 0.000 0.000 0.299 63 F C 2.321 178.102 175.800 -0.031 0.000 1.097 63 F CA 2.188 60.194 58.000 0.010 0.000 1.264 63 F CB -0.071 38.830 39.000 -0.165 0.000 1.001 63 F HN 0.348 nan 8.300 nan 0.000 0.479 64 E N -0.238 120.072 120.200 0.183 0.000 2.072 64 E HA -0.241 4.109 4.350 0.000 0.000 0.191 64 E C 2.294 178.905 176.600 0.018 0.000 0.985 64 E CA 1.044 57.488 56.400 0.073 0.000 0.801 64 E CB -0.289 29.446 29.700 0.059 0.000 0.750 64 E HN 0.371 nan 8.360 nan 0.000 0.452 65 R N 0.984 121.507 120.500 0.040 0.000 2.073 65 R HA -0.134 4.206 4.340 0.000 0.000 0.234 65 R C 2.285 178.608 176.300 0.038 0.000 1.134 65 R CA 1.096 57.213 56.100 0.030 0.000 0.952 65 R CB -0.149 30.173 30.300 0.036 0.000 0.850 65 R HN 0.140 nan 8.270 nan 0.000 0.433 66 L N 0.285 121.552 121.223 0.073 0.000 2.109 66 L HA -0.104 4.236 4.340 0.000 0.000 0.207 66 L C 2.677 179.651 176.870 0.173 0.000 1.086 66 L CA 1.656 56.589 54.840 0.154 0.000 0.760 66 L CB -0.574 41.625 42.059 0.233 0.000 0.910 66 L HN 0.438 nan 8.230 nan 0.000 0.437 67 T N -2.507 112.000 114.554 -0.077 0.000 2.746 67 T HA -0.283 4.067 4.350 0.000 0.000 0.267 67 T C 1.780 176.442 174.700 -0.063 0.000 1.039 67 T CA 1.421 63.374 62.100 -0.246 0.000 1.142 67 T CB -0.329 68.208 68.868 -0.551 0.000 0.866 67 T HN 0.098 nan 8.240 nan 0.000 0.444 68 M N 2.418 121.995 119.600 -0.039 0.000 2.086 68 M HA 0.224 4.704 4.480 0.000 0.000 0.261 68 M C 2.510 178.821 176.300 0.019 0.000 1.067 68 M CA 1.669 56.963 55.300 -0.011 0.000 1.116 68 M CB -0.961 31.632 32.600 -0.011 0.000 1.348 68 M HN 0.357 nan 8.290 nan 0.000 0.407 69 A N -0.610 122.233 122.820 0.038 0.000 1.930 69 A HA -0.110 4.210 4.320 0.000 0.000 0.217 69 A C 2.048 179.689 177.584 0.096 0.000 1.175 69 A CA 1.715 53.782 52.037 0.050 0.000 0.627 69 A CB -0.613 18.412 19.000 0.042 0.000 0.815 69 A HN 0.579 nan 8.150 nan 0.000 0.443 70 E N -0.522 119.766 120.200 0.146 0.000 2.140 70 E HA 0.097 4.448 4.350 0.000 0.000 0.191 70 E C 1.643 178.341 176.600 0.164 0.000 0.973 70 E CA 0.714 57.245 56.400 0.218 0.000 0.829 70 E CB -0.016 29.884 29.700 0.332 0.000 0.781 70 E HN 0.658 nan 8.360 nan 0.000 0.466 71 L N -1.111 120.168 121.223 0.093 0.000 2.701 71 L HA 0.317 4.657 4.340 0.000 0.000 0.238 71 L C 1.282 178.154 176.870 0.003 0.000 1.106 71 L CA 0.366 55.224 54.840 0.030 0.000 0.898 71 L CB 0.450 42.538 42.059 0.048 0.000 1.188 71 L HN 0.160 nan 8.230 nan 0.000 0.508 72 G N 1.660 110.468 108.800 0.013 0.000 2.148 72 G HA2 -0.297 3.663 3.960 0.000 0.000 0.254 72 G HA3 -0.297 3.663 3.960 0.000 0.000 0.254 72 G C -0.333 174.566 174.900 -0.001 0.000 0.981 72 G CA 0.510 45.612 45.100 0.005 0.000 0.670 72 G HN 0.197 nan 8.290 nan 0.000 0.528 73 L N 0.030 121.249 121.223 -0.006 0.000 2.441 73 L HA 0.720 5.060 4.340 0.000 0.000 0.270 73 L C 0.173 177.017 176.870 -0.043 0.000 0.973 73 L CA -1.245 53.586 54.840 -0.014 0.000 0.842 73 L CB 1.523 43.583 42.059 0.001 0.000 1.239 73 L HN 0.248 nan 8.230 nan 0.000 0.406 74 R N 4.901 125.378 120.500 -0.039 0.000 2.347 74 R HA 0.637 4.977 4.340 0.000 0.000 0.304 74 R C -1.501 174.763 176.300 -0.060 0.000 1.072 74 R CA -0.155 55.915 56.100 -0.049 0.000 0.980 74 R CB 0.384 30.668 30.300 -0.027 0.000 0.986 74 R HN 0.773 nan 8.270 nan 0.000 0.448 75 L N 6.868 128.042 121.223 -0.082 0.000 2.370 75 L HA 0.595 4.935 4.340 0.000 0.000 0.266 75 L C -2.123 174.772 176.870 0.041 0.000 1.002 75 L CA -2.473 52.324 54.840 -0.071 0.000 0.818 75 L CB 2.467 44.407 42.059 -0.198 0.000 1.325 75 L HN 0.630 nan 8.230 nan 0.000 0.418 76 P HA 0.171 nan 4.420 nan 0.000 0.279 76 P C 0.790 177.815 177.300 -0.458 0.000 1.252 76 P CA -0.389 62.638 63.100 -0.121 0.000 0.811 76 P CB 1.670 33.293 31.700 -0.128 0.000 1.035 77 I N 1.542 121.690 120.570 -0.704 0.000 2.423 77 I HA -0.238 3.932 4.170 0.000 0.000 0.254 77 I C 1.812 177.445 176.117 -0.805 0.000 1.151 77 I CA 1.994 62.461 61.300 -1.388 0.000 1.421 77 I CB -0.262 37.241 38.000 -0.829 0.000 1.079 77 I HN 0.413 nan 8.210 nan 0.000 0.431 78 T N -1.314 112.989 114.554 -0.419 0.000 2.977 78 T HA -0.041 4.309 4.350 0.000 0.000 0.271 78 T C 1.767 176.356 174.700 -0.185 0.000 1.105 78 T CA 0.845 62.810 62.100 -0.224 0.000 1.116 78 T CB -0.478 68.308 68.868 -0.137 0.000 0.878 78 T HN 0.402 nan 8.240 nan 0.000 0.509 79 A N 1.442 124.100 122.820 -0.269 0.000 2.067 79 A HA 0.495 4.815 4.320 0.000 0.000 0.217 79 A C 1.545 179.090 177.584 -0.063 0.000 1.156 79 A CA 0.476 52.413 52.037 -0.166 0.000 0.683 79 A CB -0.805 18.059 19.000 -0.226 0.000 0.808 79 A HN 0.652 nan 8.150 nan 0.000 0.455 80 G N -0.614 108.106 108.800 -0.134 0.000 2.377 80 G HA2 0.459 4.419 3.960 0.000 0.000 0.299 80 G HA3 0.459 4.419 3.960 0.000 0.000 0.299 80 G C -0.395 174.755 174.900 0.416 0.000 1.150 80 G CA -0.380 44.900 45.100 0.301 0.000 0.847 80 G HN 0.334 nan 8.290 nan 0.000 0.501 81 Q N 2.144 122.238 119.800 0.490 0.000 2.331 81 Q HA 0.263 4.603 4.340 0.000 0.000 0.257 81 Q C -0.828 175.428 176.000 0.426 0.000 0.957 81 Q CA -0.846 55.185 55.803 0.379 0.000 0.923 81 Q CB 0.796 29.686 28.738 0.253 0.000 1.212 81 Q HN 0.414 nan 8.270 nan 0.000 0.443 82 F N 4.497 124.570 119.950 0.206 0.000 2.608 82 F HA -0.065 4.462 4.527 0.000 0.000 0.380 82 F C -0.985 174.859 175.800 0.073 0.000 1.083 82 F CA 0.634 58.583 58.000 -0.086 0.000 1.266 82 F CB 0.249 39.204 39.000 -0.075 0.000 1.076 82 F HN 0.632 nan 8.300 nan 0.000 0.574 83 Y N 5.964 125.745 120.300 -0.864 0.000 2.517 83 Y HA 0.466 5.016 4.550 0.000 0.000 0.330 83 Y C 0.216 175.825 175.900 -0.486 0.000 0.917 83 Y CA 0.198 57.998 58.100 -0.501 0.000 1.131 83 Y CB -0.089 38.254 38.460 -0.195 0.000 1.175 83 Y HN 1.036 nan 8.280 nan 0.000 0.620 84 G N 0.537 108.528 108.800 -1.348 0.000 2.746 84 G HA2 -0.133 3.827 3.960 0.000 0.000 0.685 84 G HA3 -0.133 3.827 3.960 0.000 0.000 0.685 84 G C -1.728 172.828 174.900 -0.574 0.000 1.350 84 G CA -0.602 43.940 45.100 -0.931 0.000 0.837 84 G HN 0.419 nan 8.290 nan 0.000 0.564 85 V N 0.556 120.183 119.914 -0.479 0.000 2.417 85 V HA 0.793 4.913 4.120 0.000 0.000 0.291 85 V C -0.193 175.629 176.094 -0.454 0.000 1.024 85 V CA -0.271 61.920 62.300 -0.182 0.000 0.861 85 V CB 1.230 33.044 31.823 -0.015 0.000 0.985 85 V HN 0.739 nan 8.190 nan 0.000 0.436 86 W N 2.193 123.464 121.300 -0.048 0.000 2.929 86 W HA 0.779 5.439 4.660 0.000 0.000 0.345 86 W C -0.460 176.006 176.519 -0.089 0.000 1.151 86 W CA -0.772 56.543 57.345 -0.050 0.000 1.111 86 W CB 1.320 30.776 29.460 -0.006 0.000 1.449 86 W HN 0.365 nan 8.180 nan 0.000 0.572 87 Q N 0.865 120.779 119.800 0.191 0.000 2.285 87 Q HA 0.392 4.732 4.340 0.000 0.000 0.269 87 Q C -1.421 174.576 176.000 -0.005 0.000 1.030 87 Q CA -0.782 55.011 55.803 -0.018 0.000 0.788 87 Q CB 2.559 31.311 28.738 0.022 0.000 1.266 87 Q HN 0.533 nan 8.270 nan 0.000 0.438 88 H N 1.999 120.887 119.070 -0.304 0.000 2.589 88 H HA 0.463 5.019 4.556 0.000 0.000 0.335 88 H C -1.220 173.754 175.328 -0.591 0.000 1.019 88 H CA -0.750 55.098 56.048 -0.334 0.000 1.213 88 H CB 1.138 30.850 29.762 -0.083 0.000 1.472 88 H HN 0.427 nan 8.280 nan 0.000 0.508 89 F N 2.762 122.574 119.950 -0.230 0.000 2.493 89 F HA 0.352 4.879 4.527 0.000 0.000 0.329 89 F C -0.772 174.762 175.800 -0.443 0.000 1.126 89 F CA -0.756 57.120 58.000 -0.206 0.000 0.937 89 F CB 1.002 39.918 39.000 -0.139 0.000 1.146 89 F HN 0.443 nan 8.300 nan 0.000 0.442 90 Y N 1.094 121.564 120.300 0.282 0.000 2.499 90 Y HA 0.316 4.866 4.550 0.000 0.000 0.347 90 Y C 0.609 176.591 175.900 0.138 0.000 0.987 90 Y CA -1.100 57.104 58.100 0.174 0.000 1.044 90 Y CB 1.360 39.893 38.460 0.121 0.000 1.245 90 Y HN 0.473 nan 8.280 nan 0.000 0.461 91 D N 0.387 120.938 120.400 0.252 0.000 2.355 91 D HA -0.032 4.608 4.640 0.000 0.000 0.218 91 D C -0.004 176.347 176.300 0.085 0.000 1.004 91 D CA 0.990 55.077 54.000 0.145 0.000 0.880 91 D CB 0.112 40.975 40.800 0.105 0.000 0.911 91 D HN 0.678 nan 8.370 nan 0.000 0.528 92 D N -0.411 120.039 120.400 0.084 0.000 2.654 92 D HA 0.337 4.977 4.640 0.000 0.000 0.255 92 D C -0.157 176.089 176.300 -0.090 0.000 1.101 92 D CA -0.728 53.240 54.000 -0.053 0.000 1.116 92 D CB 0.708 41.473 40.800 -0.059 0.000 1.348 92 D HN 0.054 nan 8.370 nan 0.000 0.609 93 N N -2.800 115.755 118.700 -0.242 0.000 2.853 93 N HA 0.271 5.011 4.740 0.000 0.000 0.258 93 N C 0.546 175.925 175.510 -0.218 0.000 1.444 93 N CA -1.003 51.912 53.050 -0.225 0.000 0.837 93 N CB 0.710 38.907 38.487 -0.485 0.000 1.489 93 N HN 0.324 nan 8.380 nan 0.000 0.529 94 F N -1.068 118.803 119.950 -0.131 0.000 2.225 94 F HA -0.052 4.475 4.527 0.000 0.000 0.302 94 F C 0.930 176.702 175.800 -0.047 0.000 1.068 94 F CA 1.216 59.193 58.000 -0.038 0.000 1.327 94 F CB -0.458 38.609 39.000 0.112 0.000 1.043 94 F HN 0.457 nan 8.300 nan 0.000 0.506 95 S N -1.403 113.728 115.700 -0.948 0.000 2.846 95 S HA 0.708 5.178 4.470 0.000 0.000 0.249 95 S C 0.339 174.646 174.600 -0.489 0.000 1.028 95 S CA -0.097 57.697 58.200 -0.677 0.000 1.043 95 S CB 0.332 63.001 63.200 -0.884 0.000 0.990 95 S HN 0.872 nan 8.310 nan 0.000 0.564 96 G N 1.031 109.546 108.800 -0.475 0.000 2.325 96 G HA2 0.378 4.338 3.960 0.000 0.000 0.295 96 G HA3 0.378 4.338 3.960 0.000 0.000 0.295 96 G C -0.275 174.411 174.900 -0.356 0.000 1.274 96 G CA 0.026 44.904 45.100 -0.370 0.000 0.857 96 G HN 0.521 nan 8.290 nan 0.000 0.499 97 T N -2.226 112.164 114.554 -0.273 0.000 3.200 97 T HA 0.284 4.634 4.350 0.000 0.000 0.284 97 T C 0.597 175.186 174.700 -0.184 0.000 1.009 97 T CA 0.957 62.938 62.100 -0.198 0.000 0.907 97 T CB 0.390 69.194 68.868 -0.108 0.000 1.120 97 T HN 0.520 nan 8.240 nan 0.000 0.534 98 D N 1.319 121.553 120.400 -0.277 0.000 2.360 98 D HA 0.174 4.814 4.640 0.000 0.000 0.210 98 D C 0.317 176.627 176.300 0.016 0.000 1.047 98 D CA -0.276 53.651 54.000 -0.122 0.000 0.854 98 D CB -0.245 40.524 40.800 -0.052 0.000 0.936 98 D HN 0.630 nan 8.370 nan 0.000 0.514 99 F N -1.142 118.786 119.950 -0.036 0.000 2.693 99 F HA 0.527 5.054 4.527 0.000 0.000 0.309 99 F C -0.295 175.509 175.800 0.007 0.000 1.129 99 F CA -1.454 56.536 58.000 -0.016 0.000 0.948 99 F CB 0.567 39.550 39.000 -0.027 0.000 1.315 99 F HN -0.181 nan 8.300 nan 0.000 0.447 100 T N -1.240 113.484 114.554 0.283 0.000 2.849 100 T HA 0.682 5.032 4.350 0.000 0.000 0.284 100 T C -0.334 174.534 174.700 0.279 0.000 1.004 100 T CA -0.379 61.855 62.100 0.223 0.000 1.021 100 T CB 1.403 70.393 68.868 0.204 0.000 1.013 100 T HN 0.776 nan 8.240 nan 0.000 0.527 101 T N 1.293 116.007 114.554 0.267 0.000 2.841 101 T HA 0.430 4.780 4.350 0.000 0.000 0.283 101 T C -1.015 173.870 174.700 0.308 0.000 1.000 101 T CA -0.614 61.623 62.100 0.229 0.000 0.977 101 T CB 0.813 69.797 68.868 0.194 0.000 0.979 101 T HN 0.879 nan 8.240 nan 0.000 0.446 102 H N 1.946 121.032 119.070 0.026 0.000 2.744 102 H HA 0.490 5.046 4.556 0.000 0.000 0.339 102 H C -1.653 173.585 175.328 -0.149 0.000 1.004 102 H CA -0.888 55.154 56.048 -0.010 0.000 1.257 102 H CB 0.945 30.770 29.762 0.105 0.000 1.552 102 H HN 0.610 nan 8.280 nan 0.000 0.522 103 Y N 3.392 123.733 120.300 0.069 0.000 2.393 103 Y HA 0.361 4.911 4.550 0.000 0.000 0.341 103 Y C -0.398 175.421 175.900 -0.136 0.000 0.988 103 Y CA -1.032 57.030 58.100 -0.064 0.000 1.078 103 Y CB 2.183 40.634 38.460 -0.014 0.000 1.203 103 Y HN 0.303 nan 8.280 nan 0.000 0.453 104 V N 4.576 124.494 119.914 0.007 0.000 2.370 104 V HA 0.451 4.571 4.120 0.000 0.000 0.279 104 V C -0.531 175.598 176.094 0.059 0.000 1.029 104 V CA -0.744 61.567 62.300 0.018 0.000 0.870 104 V CB 1.257 33.083 31.823 0.005 0.000 0.984 104 V HN 0.531 nan 8.190 nan 0.000 0.451 105 V N 6.450 126.393 119.914 0.048 0.000 2.495 105 V HA 0.502 4.622 4.120 0.000 0.000 0.298 105 V C -0.286 175.942 176.094 0.224 0.000 1.031 105 V CA -0.648 61.698 62.300 0.076 0.000 0.871 105 V CB 1.921 33.665 31.823 -0.132 0.000 0.988 105 V HN 0.634 nan 8.190 nan 0.000 0.432 106 L N 4.281 125.656 121.223 0.254 0.000 2.265 106 L HA 0.670 5.010 4.340 0.000 0.000 0.289 106 L C 0.847 177.841 176.870 0.206 0.000 1.033 106 L CA -0.280 54.745 54.840 0.307 0.000 0.814 106 L CB 1.297 43.624 42.059 0.447 0.000 1.203 106 L HN 0.787 nan 8.230 nan 0.000 0.423 107 G N 2.430 111.254 108.800 0.040 0.000 2.420 107 G HA2 0.618 4.578 3.960 0.000 0.000 0.284 107 G HA3 0.618 4.578 3.960 0.000 0.000 0.284 107 G C -1.145 173.633 174.900 -0.203 0.000 1.177 107 G CA -0.156 44.917 45.100 -0.044 0.000 0.841 107 G HN 0.332 nan 8.290 nan 0.000 0.527 108 F N -0.131 120.012 119.950 0.322 0.000 2.561 108 F HA 0.519 5.046 4.527 0.000 0.000 0.313 108 F C 0.307 176.329 175.800 0.371 0.000 1.126 108 F CA -0.899 57.397 58.000 0.493 0.000 0.918 108 F CB 2.675 42.188 39.000 0.856 0.000 1.199 108 F HN 0.423 nan 8.300 nan 0.000 0.444 109 R N 3.831 124.594 120.500 0.438 0.000 2.514 109 R HA 0.820 5.160 4.340 0.000 0.000 0.301 109 R C -1.796 174.732 176.300 0.380 0.000 0.962 109 R CA -0.469 55.737 56.100 0.177 0.000 0.882 109 R CB 1.265 31.540 30.300 -0.042 0.000 1.143 109 R HN 0.637 nan 8.270 nan 0.000 0.452 110 F N -0.122 119.956 119.950 0.213 0.000 2.719 110 F HA 0.472 4.999 4.527 0.000 0.000 0.309 110 F C -1.412 174.475 175.800 0.144 0.000 1.138 110 F CA -1.298 56.803 58.000 0.168 0.000 0.943 110 F CB 1.111 40.214 39.000 0.171 0.000 1.304 110 F HN 0.394 nan 8.300 nan 0.000 0.445 111 R N 1.983 122.648 120.500 0.275 0.000 2.532 111 R HA 0.868 5.208 4.340 0.000 0.000 0.295 111 R C -1.368 175.046 176.300 0.190 0.000 0.968 111 R CA -0.747 55.439 56.100 0.143 0.000 0.916 111 R CB 1.900 32.238 30.300 0.063 0.000 1.124 111 R HN 0.958 nan 8.270 nan 0.000 0.463 112 V N 0.016 120.006 119.914 0.126 0.000 3.141 112 V HA 0.873 4.993 4.120 0.000 0.000 0.312 112 V C -0.827 175.254 176.094 -0.022 0.000 1.157 112 V CA -1.110 61.256 62.300 0.110 0.000 1.041 112 V CB 1.762 33.708 31.823 0.205 0.000 1.071 112 V HN 0.890 nan 8.190 nan 0.000 0.441 113 A N 0.349 123.154 122.820 -0.025 0.000 2.276 113 A HA 0.537 4.857 4.320 0.000 0.000 0.300 113 A C 0.764 178.297 177.584 -0.085 0.000 1.235 113 A CA -0.281 51.704 52.037 -0.087 0.000 0.867 113 A CB 0.175 19.142 19.000 -0.055 0.000 1.137 113 A HN 1.001 nan 8.150 nan 0.000 0.527 114 E N 1.313 121.397 120.200 -0.193 0.000 2.130 114 E HA -0.251 4.099 4.350 0.000 0.000 0.196 114 E C 1.184 177.770 176.600 -0.023 0.000 0.998 114 E CA 1.731 58.055 56.400 -0.127 0.000 0.806 114 E CB 0.130 29.664 29.700 -0.277 0.000 0.738 114 E HN 0.860 nan 8.360 nan 0.000 0.459 115 E N 0.905 121.075 120.200 -0.049 0.000 2.472 115 E HA -0.137 4.213 4.350 0.000 0.000 0.200 115 E C 0.874 177.470 176.600 -0.007 0.000 1.046 115 E CA 0.715 57.101 56.400 -0.023 0.000 0.871 115 E CB 0.098 29.777 29.700 -0.036 0.000 0.806 115 E HN 0.274 nan 8.360 nan 0.000 0.533 116 E N -0.740 119.460 120.200 -0.000 0.000 2.481 116 E HA 0.155 4.505 4.350 0.000 0.000 0.198 116 E C -0.047 176.566 176.600 0.022 0.000 1.027 116 E CA -0.196 56.208 56.400 0.008 0.000 0.900 116 E CB 0.491 30.194 29.700 0.005 0.000 0.993 116 E HN 0.224 nan 8.360 nan 0.000 0.482 117 L N 0.882 122.128 121.223 0.039 0.000 2.399 117 L HA 0.407 4.747 4.340 0.000 0.000 0.265 117 L C 0.024 176.903 176.870 0.014 0.000 1.089 117 L CA -0.602 54.262 54.840 0.040 0.000 0.802 117 L CB 0.976 43.084 42.059 0.081 0.000 1.180 117 L HN 0.009 nan 8.230 nan 0.000 0.454 118 L N 3.265 124.485 121.223 -0.005 0.000 2.480 118 L HA 0.359 4.699 4.340 0.000 0.000 0.253 118 L C -0.591 176.255 176.870 -0.041 0.000 1.324 118 L CA -0.225 54.608 54.840 -0.012 0.000 0.916 118 L CB 1.033 43.092 42.059 0.000 0.000 1.160 118 L HN 0.437 nan 8.230 nan 0.000 0.503 119 L N 4.666 125.824 121.223 -0.109 0.000 2.562 119 L HA 0.171 4.511 4.340 0.000 0.000 0.271 119 L C -1.581 175.251 176.870 -0.064 0.000 1.167 119 L CA -1.224 53.457 54.840 -0.264 0.000 0.917 119 L CB -0.047 41.596 42.059 -0.694 0.000 1.187 119 L HN 0.266 nan 8.230 nan 0.000 0.482 120 P HA 0.142 nan 4.420 nan 0.000 0.278 120 P C -0.652 176.808 177.300 0.267 0.000 1.258 120 P CA -0.498 62.686 63.100 0.140 0.000 0.811 120 P CB 1.066 32.839 31.700 0.120 0.000 1.063 121 D N -0.961 119.544 120.400 0.174 0.000 2.395 121 D HA 0.006 4.646 4.640 0.000 0.000 0.213 121 D C 0.922 177.267 176.300 0.074 0.000 1.110 121 D CA 0.201 54.293 54.000 0.153 0.000 0.835 121 D CB -0.123 40.742 40.800 0.108 0.000 0.965 121 D HN 0.116 nan 8.370 nan 0.000 0.505 122 E N 0.694 120.930 120.200 0.060 0.000 2.072 122 E HA -0.083 4.268 4.350 0.000 0.000 0.191 122 E C 1.608 178.175 176.600 -0.055 0.000 0.985 122 E CA 1.361 57.764 56.400 0.005 0.000 0.801 122 E CB -0.041 29.660 29.700 0.002 0.000 0.750 122 E HN 0.423 nan 8.360 nan 0.000 0.452 123 Q N -1.232 118.503 119.800 -0.109 0.000 2.281 123 Q HA 0.177 4.517 4.340 0.000 0.000 0.215 123 Q C -0.383 175.236 176.000 -0.635 0.000 0.867 123 Q CA 0.148 55.745 55.803 -0.344 0.000 0.940 123 Q CB 0.751 29.242 28.738 -0.412 0.000 1.111 123 Q HN 0.321 nan 8.270 nan 0.000 0.513 124 H N -0.419 118.580 119.070 -0.118 0.000 2.894 124 H HA 0.082 4.638 4.556 0.000 0.000 0.367 124 H C -0.633 174.530 175.328 -0.274 0.000 1.144 124 H CA -0.812 55.048 56.048 -0.313 0.000 1.180 124 H CB 1.348 30.699 29.762 -0.683 0.000 1.758 124 H HN 0.060 nan 8.280 nan 0.000 0.541 125 D N -0.395 119.898 120.400 -0.180 0.000 2.369 125 D HA 0.108 4.748 4.640 0.000 0.000 0.211 125 D C -0.186 176.040 176.300 -0.123 0.000 1.077 125 D CA 0.250 54.175 54.000 -0.125 0.000 0.842 125 D CB 0.779 41.508 40.800 -0.117 0.000 0.947 125 D HN 0.385 nan 8.370 nan 0.000 0.509 126 D N -1.498 118.754 120.400 -0.247 0.000 2.683 126 D HA 0.303 4.943 4.640 0.000 0.000 0.246 126 D C -1.971 174.200 176.300 -0.214 0.000 1.238 126 D CA -0.573 53.377 54.000 -0.085 0.000 0.759 126 D CB 0.924 41.742 40.800 0.030 0.000 1.349 126 D HN -0.098 nan 8.370 nan 0.000 0.426 127 Y N 0.392 120.814 120.300 0.203 0.000 2.492 127 Y HA 0.648 5.198 4.550 0.000 0.000 0.346 127 Y C 0.172 176.153 175.900 0.134 0.000 0.997 127 Y CA -0.751 57.443 58.100 0.157 0.000 1.025 127 Y CB 2.256 40.697 38.460 -0.032 0.000 1.263 127 Y HN 0.066 nan 8.280 nan 0.000 0.454 128 R N 1.064 121.654 120.500 0.149 0.000 2.771 128 R HA 0.420 4.760 4.340 0.000 0.000 0.274 128 R C -2.076 174.090 176.300 -0.224 0.000 0.987 128 R CA -0.976 55.094 56.100 -0.049 0.000 0.908 128 R CB 2.155 32.296 30.300 -0.264 0.000 1.213 128 R HN 0.652 nan 8.270 nan 0.000 0.468 129 W N 3.238 124.522 121.300 -0.025 0.000 2.294 129 W HA 0.479 5.139 4.660 0.000 0.000 0.314 129 W C -0.578 175.885 176.519 -0.094 0.000 1.044 129 W CA -0.346 56.970 57.345 -0.048 0.000 1.284 129 W CB 0.811 30.234 29.460 -0.063 0.000 1.231 129 W HN 0.118 nan 8.180 nan 0.000 0.419 130 L N 3.332 124.591 121.223 0.061 0.000 2.342 130 L HA 0.578 4.918 4.340 0.000 0.000 0.271 130 L C 0.812 177.683 176.870 0.002 0.000 1.008 130 L CA -1.120 53.696 54.840 -0.041 0.000 0.818 130 L CB 1.903 43.857 42.059 -0.174 0.000 1.296 130 L HN 0.361 nan 8.230 nan 0.000 0.427 131 T N -1.645 112.896 114.554 -0.021 0.000 2.898 131 T HA 0.194 4.544 4.350 0.000 0.000 0.301 131 T C -1.966 172.696 174.700 -0.064 0.000 1.049 131 T CA -1.451 60.659 62.100 0.016 0.000 1.095 131 T CB 1.132 70.000 68.868 0.000 0.000 0.976 131 T HN 0.337 nan 8.240 nan 0.000 0.539 132 P HA -0.111 nan 4.420 nan 0.000 0.216 132 P C 1.088 178.328 177.300 -0.100 0.000 1.153 132 P CA 1.089 64.095 63.100 -0.158 0.000 0.858 132 P CB 0.006 31.722 31.700 0.028 0.000 0.789 133 D N -0.927 119.449 120.400 -0.039 0.000 2.117 133 D HA -0.128 4.512 4.640 0.000 0.000 0.197 133 D C 2.017 178.281 176.300 -0.060 0.000 0.987 133 D CA 1.643 55.623 54.000 -0.033 0.000 0.829 133 D CB -0.840 39.951 40.800 -0.014 0.000 0.961 133 D HN 0.070 nan 8.370 nan 0.000 0.460 134 A N 0.820 123.592 122.820 -0.080 0.000 1.873 134 A HA -0.122 4.198 4.320 0.000 0.000 0.215 134 A C 2.253 179.758 177.584 -0.131 0.000 1.186 134 A CA 1.612 53.590 52.037 -0.099 0.000 0.616 134 A CB -0.733 18.201 19.000 -0.109 0.000 0.823 134 A HN 0.335 nan 8.150 nan 0.000 0.442 135 L N -1.715 119.401 121.223 -0.178 0.000 2.141 135 L HA 0.045 4.385 4.340 0.000 0.000 0.209 135 L C 2.021 178.816 176.870 -0.125 0.000 1.094 135 L CA 1.525 56.245 54.840 -0.200 0.000 0.763 135 L CB -0.875 40.988 42.059 -0.326 0.000 0.908 135 L HN 0.225 nan 8.230 nan 0.000 0.437 136 L N 0.332 121.494 121.223 -0.101 0.000 2.275 136 L HA -0.004 4.336 4.340 0.000 0.000 0.215 136 L C 2.637 179.489 176.870 -0.030 0.000 1.119 136 L CA 0.847 55.661 54.840 -0.042 0.000 0.790 136 L CB -0.651 41.400 42.059 -0.013 0.000 0.919 136 L HN 0.472 nan 8.230 nan 0.000 0.443 137 A N -1.658 121.137 122.820 -0.042 0.000 2.251 137 A HA 0.060 4.380 4.320 0.000 0.000 0.209 137 A C 1.134 178.702 177.584 -0.026 0.000 1.187 137 A CA 0.236 52.255 52.037 -0.030 0.000 0.823 137 A CB -0.013 18.967 19.000 -0.034 0.000 0.846 137 A HN 0.221 nan 8.150 nan 0.000 0.486 138 S N -0.422 115.261 115.700 -0.029 0.000 2.498 138 S HA 0.320 4.791 4.470 0.000 0.000 0.317 138 S C 0.474 175.093 174.600 0.033 0.000 1.090 138 S CA -0.522 57.672 58.200 -0.009 0.000 1.089 138 S CB 0.883 64.059 63.200 -0.041 0.000 0.997 138 S HN 0.433 nan 8.310 nan 0.000 0.470 139 E N 3.080 123.307 120.200 0.045 0.000 2.409 139 E HA -0.082 4.268 4.350 0.000 0.000 0.198 139 E C 0.674 177.360 176.600 0.143 0.000 1.024 139 E CA 0.437 56.883 56.400 0.076 0.000 0.861 139 E CB 0.033 29.764 29.700 0.053 0.000 0.788 139 E HN 0.556 nan 8.360 nan 0.000 0.521 140 N N 0.165 118.952 118.700 0.144 0.000 2.494 140 N HA -0.032 4.708 4.740 0.000 0.000 0.182 140 N C -0.142 175.635 175.510 0.445 0.000 1.076 140 N CA 0.300 53.486 53.050 0.227 0.000 0.908 140 N CB 0.417 39.062 38.487 0.263 0.000 0.967 140 N HN -0.089 nan 8.380 nan 0.000 0.449 141 V N 1.969 122.082 119.914 0.333 0.000 2.432 141 V HA 0.037 4.157 4.120 0.000 0.000 0.275 141 V C 0.555 176.835 176.094 0.310 0.000 1.043 141 V CA -0.892 61.606 62.300 0.330 0.000 0.925 141 V CB 0.999 32.893 31.823 0.118 0.000 0.985 141 V HN 0.315 nan 8.190 nan 0.000 0.466 142 H N 3.696 122.923 119.070 0.262 0.000 2.897 142 H HA 0.098 4.654 4.556 0.000 0.000 0.347 142 H C 1.288 176.557 175.328 -0.098 0.000 1.068 142 H CA 0.505 56.561 56.048 0.014 0.000 1.426 142 H CB 1.630 31.369 29.762 -0.039 0.000 1.410 142 H HN 0.787 nan 8.280 nan 0.000 0.597 143 A N 4.864 127.465 122.820 -0.365 0.000 1.948 143 A HA -0.273 4.047 4.320 0.000 0.000 0.220 143 A C 2.045 179.551 177.584 -0.131 0.000 1.177 143 A CA 1.779 53.701 52.037 -0.191 0.000 0.636 143 A CB -0.232 18.632 19.000 -0.226 0.000 0.815 143 A HN 0.794 nan 8.150 nan 0.000 0.449 144 N N -0.138 118.585 118.700 0.039 0.000 2.453 144 N HA -0.040 4.700 4.740 0.000 0.000 0.183 144 N C 1.647 176.703 175.510 -0.757 0.000 1.041 144 N CA 1.343 54.169 53.050 -0.373 0.000 0.900 144 N CB -0.202 37.950 38.487 -0.559 0.000 0.961 144 N HN 0.468 nan 8.380 nan 0.000 0.443 145 S N 0.238 115.530 115.700 -0.680 0.000 2.441 145 S HA 0.156 4.626 4.470 0.000 0.000 0.224 145 S C 1.794 176.286 174.600 -0.180 0.000 1.043 145 S CA -0.010 57.854 58.200 -0.560 0.000 0.948 145 S CB 0.462 63.291 63.200 -0.619 0.000 0.810 145 S HN 0.283 nan 8.310 nan 0.000 0.504 146 R N 1.298 121.723 120.500 -0.126 0.000 2.105 146 R HA -0.089 4.251 4.340 0.000 0.000 0.239 146 R C 2.326 178.629 176.300 0.005 0.000 1.135 146 R CA 1.659 57.770 56.100 0.018 0.000 0.967 146 R CB -0.901 29.387 30.300 -0.020 0.000 0.861 146 R HN 0.482 nan 8.270 nan 0.000 0.442 147 V N -1.903 117.893 119.914 -0.196 0.000 2.720 147 V HA -0.205 3.915 4.120 0.000 0.000 0.256 147 V C 1.560 177.506 176.094 -0.246 0.000 1.082 147 V CA 1.364 63.557 62.300 -0.177 0.000 1.101 147 V CB -0.933 30.798 31.823 -0.153 0.000 0.693 147 V HN 0.142 nan 8.190 nan 0.000 0.479 148 Y N 0.343 120.382 120.300 -0.435 0.000 2.403 148 Y HA 0.091 4.641 4.550 0.000 0.000 0.291 148 Y C 1.916 177.425 175.900 -0.651 0.000 1.143 148 Y CA 1.177 58.867 58.100 -0.684 0.000 1.257 148 Y CB -0.733 37.124 38.460 -1.006 0.000 0.984 148 Y HN 0.381 nan 8.280 nan 0.000 0.550 149 F N -1.708 118.248 119.950 0.011 0.000 2.682 149 F HA 0.244 4.771 4.527 0.000 0.000 0.308 149 F C 1.447 177.250 175.800 0.004 0.000 1.093 149 F CA -0.143 57.830 58.000 -0.045 0.000 1.244 149 F CB -1.198 37.722 39.000 -0.132 0.000 1.052 149 F HN -0.064 nan 8.300 nan 0.000 0.573 150 N N 0.000 118.788 118.700 0.146 0.000 1.763 150 N HA 0.000 4.740 4.740 0.000 0.000 0.220 150 N CA 0.000 53.116 53.050 0.110 0.000 0.885 150 N CB 0.000 38.540 38.487 0.088 0.000 1.341 150 N HN 0.000 nan 8.380 nan 0.000 0.667