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 2deo_1_A DATA FIRST_RESID 20 DATA SEQUENCE AKNIVYVAQI KGQITSYTYD QFDRYITIAE QDNAEAIIIE LDTPGGRADA DATA SEQUENCE XXNIVQRIQQ SKIPVIIYVY PPGASAASAG TYIALGSHLI AXAPGTSIGA DATA SEQUENCE CRXXXXXXXX XXXXXXXXXX TNYFIAYIKS LAQESGRNAT IAEEFITKDL DATA SEQUENCE SLTPEEALKY GVIEVVARDI NELLKKSNGX KTKIPVNGRY VTLNFTNVEV DATA SEQUENCE RYLAPSFKDK LISYITD 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 A HA 0.000 nan 4.320 nan 0.000 0.244 20 A C 0.000 177.579 177.584 -0.008 0.000 1.274 20 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 20 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 21 K N 0.343 120.736 120.400 -0.012 0.000 2.308 21 K HA 0.581 4.900 4.320 -0.000 0.000 0.268 21 K C -1.022 175.571 176.600 -0.012 0.000 0.992 21 K CA -1.277 55.003 56.287 -0.011 0.000 0.836 21 K CB 0.511 33.002 32.500 -0.014 0.000 1.507 21 K HN 0.250 nan 8.250 nan 0.000 0.394 22 N N 0.731 119.428 118.700 -0.005 0.000 2.499 22 N HA 0.328 5.068 4.740 -0.000 0.000 0.281 22 N C -0.571 174.923 175.510 -0.028 0.000 1.098 22 N CA -0.223 52.828 53.050 0.002 0.000 0.979 22 N CB 0.699 39.206 38.487 0.034 0.000 1.121 22 N HN 0.382 nan 8.380 nan 0.000 0.466 23 I N 1.315 121.856 120.570 -0.048 0.000 2.385 23 I HA 0.238 4.408 4.170 -0.000 0.000 0.294 23 I C -0.094 175.928 176.117 -0.159 0.000 0.988 23 I CA -0.798 60.410 61.300 -0.154 0.000 1.265 23 I CB 1.344 39.214 38.000 -0.216 0.000 1.388 23 I HN -0.030 nan 8.210 nan 0.000 0.480 24 V N 6.812 126.561 119.914 -0.276 0.000 2.487 24 V HA 0.322 4.442 4.120 -0.000 0.000 0.298 24 V C -0.772 175.076 176.094 -0.411 0.000 1.028 24 V CA -0.607 61.537 62.300 -0.260 0.000 0.860 24 V CB 1.512 33.139 31.823 -0.327 0.000 0.991 24 V HN 0.385 nan 8.190 nan 0.000 0.427 25 Y N 3.285 123.484 120.300 -0.168 0.000 2.310 25 Y HA 0.614 5.164 4.550 -0.000 0.000 0.326 25 Y C 0.213 175.961 175.900 -0.252 0.000 1.151 25 Y CA -0.340 57.642 58.100 -0.195 0.000 1.195 25 Y CB 1.872 40.263 38.460 -0.115 0.000 1.210 25 Y HN 0.342 nan 8.280 nan 0.000 0.483 26 V N 2.866 122.686 119.914 -0.156 0.000 2.531 26 V HA 0.861 4.981 4.120 -0.000 0.000 0.301 26 V C -0.659 175.336 176.094 -0.165 0.000 1.034 26 V CA -0.792 61.389 62.300 -0.199 0.000 0.865 26 V CB 1.385 32.981 31.823 -0.377 0.000 0.995 26 V HN 0.853 nan 8.190 nan 0.000 0.424 27 A N 4.530 127.207 122.820 -0.239 0.000 2.515 27 A HA 0.845 5.165 4.320 -0.000 0.000 0.298 27 A C -0.816 176.588 177.584 -0.300 0.000 1.059 27 A CA -0.765 50.991 52.037 -0.469 0.000 0.698 27 A CB 1.965 20.264 19.000 -1.168 0.000 1.289 27 A HN 0.844 nan 8.150 nan 0.000 0.404 28 Q N 0.625 120.291 119.800 -0.223 0.000 2.204 28 Q HA 0.852 5.192 4.340 -0.000 0.000 0.254 28 Q C -1.130 174.849 176.000 -0.035 0.000 0.981 28 Q CA -0.695 55.066 55.803 -0.071 0.000 0.897 28 Q CB 1.845 30.583 28.738 0.000 0.000 1.273 28 Q HN 0.553 nan 8.270 nan 0.000 0.464 29 I N 1.403 121.975 120.570 0.004 0.000 2.628 29 I HA 0.219 4.389 4.170 -0.000 0.000 0.271 29 I C -1.019 175.133 176.117 0.057 0.000 1.237 29 I CA -0.319 60.998 61.300 0.029 0.000 1.036 29 I CB 1.618 39.588 38.000 -0.051 0.000 1.285 29 I HN 0.702 nan 8.210 nan 0.000 0.500 30 K N 3.506 123.935 120.400 0.048 0.000 2.106 30 K HA 0.798 5.118 4.320 -0.000 0.000 0.246 30 K C 0.426 177.051 176.600 0.042 0.000 0.987 30 K CA 0.497 56.807 56.287 0.038 0.000 0.904 30 K CB 1.780 34.292 32.500 0.020 0.000 1.071 30 K HN 0.611 nan 8.250 nan 0.000 0.453 31 G N 1.210 110.030 108.800 0.033 0.000 2.795 31 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.664 31 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.664 31 G C -1.026 173.902 174.900 0.046 0.000 1.381 31 G CA -0.657 44.461 45.100 0.030 0.000 0.853 31 G HN 0.655 nan 8.290 nan 0.000 0.545 32 Q N -0.709 119.113 119.800 0.036 0.000 2.333 32 Q HA 0.224 4.564 4.340 -0.000 0.000 0.299 32 Q C 0.653 176.696 176.000 0.073 0.000 1.067 32 Q CA 0.120 55.950 55.803 0.045 0.000 0.943 32 Q CB 0.516 29.271 28.738 0.028 0.000 1.233 32 Q HN 0.456 nan 8.270 nan 0.000 0.401 33 I N 2.926 123.547 120.570 0.084 0.000 2.325 33 I HA 0.179 4.349 4.170 -0.000 0.000 0.291 33 I C 0.717 176.897 176.117 0.104 0.000 1.019 33 I CA 0.127 61.499 61.300 0.120 0.000 1.302 33 I CB 0.241 38.312 38.000 0.118 0.000 1.401 33 I HN 0.729 nan 8.210 nan 0.000 0.485 34 T N 1.032 115.669 114.554 0.137 0.000 2.742 34 T HA 0.235 4.584 4.350 -0.000 0.000 0.282 34 T C 0.997 175.789 174.700 0.152 0.000 1.025 34 T CA -0.311 61.862 62.100 0.121 0.000 1.020 34 T CB 1.524 70.463 68.868 0.119 0.000 1.317 34 T HN 0.380 nan 8.240 nan 0.000 0.538 35 S N -1.204 114.569 115.700 0.122 0.000 2.442 35 S HA -0.122 4.348 4.470 -0.000 0.000 0.236 35 S C 1.512 176.200 174.600 0.147 0.000 1.007 35 S CA 1.063 59.325 58.200 0.104 0.000 0.965 35 S CB -1.021 62.210 63.200 0.051 0.000 0.773 35 S HN 0.648 nan 8.310 nan 0.000 0.504 36 Y N 2.307 122.655 120.300 0.081 0.000 2.220 36 Y HA -0.024 4.526 4.550 -0.000 0.000 0.291 36 Y C 2.361 178.335 175.900 0.124 0.000 1.129 36 Y CA 1.958 60.108 58.100 0.083 0.000 1.161 36 Y CB -1.026 37.461 38.460 0.044 0.000 0.997 36 Y HN 0.266 nan 8.280 nan 0.000 0.522 37 T N 0.318 115.119 114.554 0.412 0.000 2.620 37 T HA -0.381 3.969 4.350 -0.000 0.000 0.267 37 T C 1.526 176.430 174.700 0.340 0.000 1.044 37 T CA 2.164 64.495 62.100 0.386 0.000 1.161 37 T CB -1.192 67.895 68.868 0.365 0.000 0.862 37 T HN 0.625 nan 8.240 nan 0.000 0.438 38 Y N 2.519 122.925 120.300 0.176 0.000 2.132 38 Y HA -0.322 4.228 4.550 -0.000 0.000 0.280 38 Y C 1.961 177.908 175.900 0.078 0.000 1.193 38 Y CA 2.002 60.184 58.100 0.135 0.000 1.157 38 Y CB -0.610 37.864 38.460 0.023 0.000 0.966 38 Y HN 0.186 nan 8.280 nan 0.000 0.511 39 D N -0.124 120.305 120.400 0.048 0.000 2.116 39 D HA -0.223 4.417 4.640 -0.000 0.000 0.193 39 D C 2.157 178.309 176.300 -0.246 0.000 0.998 39 D CA 1.884 55.790 54.000 -0.156 0.000 0.836 39 D CB -0.435 40.091 40.800 -0.458 0.000 0.951 39 D HN 0.578 nan 8.370 nan 0.000 0.449 40 Q N -0.757 118.922 119.800 -0.202 0.000 1.993 40 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 40 Q C 2.251 178.011 176.000 -0.400 0.000 0.984 40 Q CA 1.081 56.664 55.803 -0.367 0.000 0.837 40 Q CB -0.305 28.291 28.738 -0.237 0.000 0.902 40 Q HN 0.278 nan 8.270 nan 0.000 0.423 41 F N 1.228 121.076 119.950 -0.169 0.000 2.087 41 F HA -0.296 4.231 4.527 -0.000 0.000 0.299 41 F C 2.108 177.787 175.800 -0.201 0.000 1.100 41 F CA 1.726 59.667 58.000 -0.098 0.000 1.226 41 F CB -0.485 38.426 39.000 -0.148 0.000 0.983 41 F HN 0.174 nan 8.300 nan 0.000 0.479 42 D N -0.251 120.034 120.400 -0.192 0.000 2.123 42 D HA -0.196 4.444 4.640 -0.000 0.000 0.196 42 D C 2.389 178.605 176.300 -0.141 0.000 0.992 42 D CA 1.307 55.173 54.000 -0.224 0.000 0.833 42 D CB -0.170 40.432 40.800 -0.330 0.000 0.954 42 D HN 0.072 nan 8.370 nan 0.000 0.455 43 R N -1.006 119.363 120.500 -0.217 0.000 2.088 43 R HA -0.187 4.153 4.340 -0.000 0.000 0.232 43 R C 2.442 178.675 176.300 -0.112 0.000 1.136 43 R CA 1.655 57.628 56.100 -0.212 0.000 0.926 43 R CB -0.679 29.409 30.300 -0.352 0.000 0.837 43 R HN 0.387 nan 8.270 nan 0.000 0.429 44 Y N 0.675 120.902 120.300 -0.122 0.000 2.053 44 Y HA -0.290 4.260 4.550 -0.000 0.000 0.277 44 Y C 2.517 178.327 175.900 -0.150 0.000 1.159 44 Y CA 1.196 59.206 58.100 -0.150 0.000 1.125 44 Y CB -0.319 38.050 38.460 -0.151 0.000 0.969 44 Y HN 0.110 nan 8.280 nan 0.000 0.492 45 I N -0.266 120.366 120.570 0.103 0.000 2.248 45 I HA -0.324 3.846 4.170 -0.000 0.000 0.248 45 I C 2.160 178.273 176.117 -0.007 0.000 1.107 45 I CA 1.680 63.014 61.300 0.057 0.000 1.373 45 I CB -0.739 37.318 38.000 0.095 0.000 1.055 45 I HN 0.337 nan 8.210 nan 0.000 0.418 46 T N 1.198 115.736 114.554 -0.027 0.000 2.737 46 T HA -0.072 4.278 4.350 -0.000 0.000 0.265 46 T C 1.948 176.600 174.700 -0.080 0.000 1.038 46 T CA 1.171 63.246 62.100 -0.042 0.000 1.144 46 T CB -0.242 68.602 68.868 -0.041 0.000 0.866 46 T HN 0.209 nan 8.240 nan 0.000 0.434 47 I N 1.623 122.115 120.570 -0.129 0.000 2.118 47 I HA -0.268 3.902 4.170 -0.000 0.000 0.241 47 I C 2.956 178.875 176.117 -0.330 0.000 1.070 47 I CA 1.387 62.548 61.300 -0.232 0.000 1.327 47 I CB -0.604 37.194 38.000 -0.336 0.000 1.034 47 I HN 0.200 nan 8.210 nan 0.000 0.405 48 A N 0.361 122.934 122.820 -0.412 0.000 1.884 48 A HA -0.316 4.003 4.320 -0.000 0.000 0.219 48 A C 2.210 179.780 177.584 -0.023 0.000 1.197 48 A CA 2.338 54.239 52.037 -0.227 0.000 0.637 48 A CB -0.862 18.105 19.000 -0.055 0.000 0.827 48 A HN 0.510 nan 8.150 nan 0.000 0.450 49 E N -0.696 119.489 120.200 -0.025 0.000 2.058 49 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 49 E C 2.236 178.841 176.600 0.009 0.000 0.997 49 E CA 1.486 57.889 56.400 0.005 0.000 0.801 49 E CB -0.215 29.487 29.700 0.003 0.000 0.746 49 E HN 0.738 nan 8.360 nan 0.000 0.450 50 Q N 0.054 119.848 119.800 -0.010 0.000 2.439 50 Q HA -0.125 4.215 4.340 -0.000 0.000 0.211 50 Q C 0.480 176.498 176.000 0.030 0.000 0.978 50 Q CA 0.692 56.497 55.803 0.003 0.000 0.897 50 Q CB 0.279 29.009 28.738 -0.012 0.000 0.956 50 Q HN 0.222 nan 8.270 nan 0.000 0.483 51 D N -0.236 120.201 120.400 0.061 0.000 2.479 51 D HA 0.065 4.704 4.640 -0.000 0.000 0.218 51 D C -0.712 175.652 176.300 0.107 0.000 1.177 51 D CA -0.081 53.986 54.000 0.111 0.000 0.830 51 D CB 0.269 41.203 40.800 0.224 0.000 1.014 51 D HN 0.121 nan 8.370 nan 0.000 0.503 52 N N 0.919 119.665 118.700 0.078 0.000 2.688 52 N HA -0.204 4.536 4.740 -0.000 0.000 0.258 52 N C -0.117 175.441 175.510 0.081 0.000 1.016 52 N CA 0.707 53.794 53.050 0.062 0.000 0.747 52 N CB -1.197 37.314 38.487 0.040 0.000 0.895 52 N HN 0.270 nan 8.380 nan 0.000 0.543 53 A N 0.103 123.000 122.820 0.128 0.000 2.425 53 A HA 0.262 4.582 4.320 -0.000 0.000 0.242 53 A C 1.451 179.094 177.584 0.097 0.000 1.077 53 A CA 0.192 52.316 52.037 0.146 0.000 0.781 53 A CB 0.376 19.552 19.000 0.293 0.000 1.020 53 A HN 0.485 nan 8.150 nan 0.000 0.494 54 E N 0.294 120.554 120.200 0.100 0.000 2.268 54 E HA 0.253 4.603 4.350 -0.000 0.000 0.195 54 E C 0.377 177.080 176.600 0.171 0.000 0.995 54 E CA 1.484 57.958 56.400 0.123 0.000 0.836 54 E CB -0.020 29.806 29.700 0.211 0.000 0.763 54 E HN 1.151 nan 8.360 nan 0.000 0.491 55 A N -0.920 122.002 122.820 0.170 0.000 2.452 55 A HA 0.492 4.811 4.320 -0.000 0.000 0.294 55 A C -1.721 175.930 177.584 0.112 0.000 1.010 55 A CA -0.399 51.731 52.037 0.156 0.000 0.613 55 A CB 0.319 19.511 19.000 0.320 0.000 1.363 55 A HN 0.186 nan 8.150 nan 0.000 0.463 56 I N 0.246 120.871 120.570 0.092 0.000 2.619 56 I HA 0.713 4.883 4.170 -0.000 0.000 0.292 56 I C -1.674 174.471 176.117 0.045 0.000 1.100 56 I CA -1.072 60.276 61.300 0.079 0.000 1.043 56 I CB 1.476 39.536 38.000 0.099 0.000 1.239 56 I HN 0.607 nan 8.210 nan 0.000 0.420 57 I N 7.648 128.212 120.570 -0.009 0.000 2.404 57 I HA 0.403 4.573 4.170 -0.000 0.000 0.293 57 I C -0.681 175.444 176.117 0.013 0.000 0.992 57 I CA -0.740 60.562 61.300 0.004 0.000 1.149 57 I CB 1.720 39.685 38.000 -0.057 0.000 1.315 57 I HN 0.330 nan 8.210 nan 0.000 0.446 58 I N 5.728 126.343 120.570 0.075 0.000 2.355 58 I HA 0.264 4.434 4.170 -0.000 0.000 0.288 58 I C 0.051 176.216 176.117 0.081 0.000 0.999 58 I CA -0.582 60.738 61.300 0.035 0.000 1.163 58 I CB 1.159 39.231 38.000 0.119 0.000 1.316 58 I HN 0.593 nan 8.210 nan 0.000 0.454 59 E N 5.816 126.028 120.200 0.019 0.000 2.180 59 E HA 0.273 4.623 4.350 -0.000 0.000 0.283 59 E C -0.714 175.913 176.600 0.044 0.000 1.061 59 E CA -0.495 55.912 56.400 0.010 0.000 0.861 59 E CB 1.545 31.234 29.700 -0.018 0.000 1.056 59 E HN 0.291 nan 8.360 nan 0.000 0.407 60 L N 3.832 125.099 121.223 0.074 0.000 2.294 60 L HA 0.337 4.677 4.340 -0.000 0.000 0.283 60 L C -1.192 175.716 176.870 0.063 0.000 1.015 60 L CA -0.367 54.529 54.840 0.093 0.000 0.831 60 L CB 1.221 43.370 42.059 0.151 0.000 1.217 60 L HN 0.306 nan 8.230 nan 0.000 0.420 61 D N 3.061 123.491 120.400 0.050 0.000 2.462 61 D HA 0.404 5.044 4.640 -0.000 0.000 0.245 61 D C -1.237 175.086 176.300 0.038 0.000 1.122 61 D CA -0.067 53.948 54.000 0.025 0.000 0.864 61 D CB 1.411 42.209 40.800 -0.003 0.000 1.098 61 D HN 0.493 nan 8.370 nan 0.000 0.541 62 T N 6.212 120.789 114.554 0.038 0.000 3.141 62 T HA 0.246 4.596 4.350 -0.000 0.000 0.377 62 T C -1.607 173.107 174.700 0.023 0.000 1.258 62 T CA -1.052 61.075 62.100 0.045 0.000 1.263 62 T CB 1.903 70.815 68.868 0.074 0.000 1.066 62 T HN 0.270 nan 8.240 nan 0.000 0.546 63 P HA -0.158 nan 4.420 nan 0.000 0.218 63 P C 1.291 178.595 177.300 0.007 0.000 1.146 63 P CA 1.671 64.773 63.100 0.004 0.000 0.820 63 P CB 0.135 31.838 31.700 0.004 0.000 0.778 64 G N 0.251 109.061 108.800 0.018 0.000 2.602 64 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.310 64 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.310 64 G C 0.505 175.416 174.900 0.018 0.000 1.183 64 G CA 0.864 45.976 45.100 0.020 0.000 0.979 64 G HN 0.900 nan 8.290 nan 0.000 0.545 65 G N -0.031 108.779 108.800 0.017 0.000 2.788 65 G HA2 0.262 4.222 3.960 -0.000 0.000 0.249 65 G HA3 0.262 4.222 3.960 -0.000 0.000 0.249 65 G C 0.332 175.248 174.900 0.026 0.000 1.008 65 G CA 1.026 46.138 45.100 0.021 0.000 1.220 65 G HN 2.548 nan 8.290 nan 0.000 0.506 66 R N -1.121 119.399 120.500 0.033 0.000 2.320 66 R HA 0.039 4.379 4.340 -0.000 0.000 0.251 66 R C 0.377 176.692 176.300 0.026 0.000 1.070 66 R CA 1.607 57.729 56.100 0.037 0.000 1.050 66 R CB -1.415 28.924 30.300 0.064 0.000 2.797 66 R HN 2.109 nan 8.270 nan 0.000 0.479 67 A N 1.841 124.663 122.820 0.005 0.000 2.475 67 A HA 0.763 5.083 4.320 -0.000 0.000 0.281 67 A C -0.998 176.569 177.584 -0.028 0.000 1.263 67 A CA -0.105 51.935 52.037 0.005 0.000 0.776 67 A CB 2.038 21.047 19.000 0.016 0.000 1.347 67 A HN 0.743 nan 8.150 nan 0.000 0.443 68 D N -1.857 118.533 120.400 -0.016 0.000 2.192 68 D HA 0.543 5.183 4.640 -0.000 0.000 0.200 68 D C -0.741 175.553 176.300 -0.009 0.000 1.281 68 D CA 0.774 54.750 54.000 -0.039 0.000 0.895 68 D CB 0.797 41.594 40.800 -0.005 0.000 1.643 68 D HN 1.043 nan 8.370 nan 0.000 0.510 73 I N 1.814 122.481 120.570 0.162 0.000 2.202 73 I HA -0.145 4.025 4.170 -0.000 0.000 0.242 73 I C 2.255 178.323 176.117 -0.081 0.000 1.091 73 I CA 1.104 62.384 61.300 -0.033 0.000 1.368 73 I CB 0.024 37.852 38.000 -0.288 0.000 1.058 73 I HN -0.108 nan 8.210 nan 0.000 0.410 74 V N 0.476 120.375 119.914 -0.025 0.000 2.332 74 V HA -0.344 3.776 4.120 -0.000 0.000 0.248 74 V C 2.390 178.506 176.094 0.037 0.000 1.055 74 V CA 1.960 64.266 62.300 0.009 0.000 1.038 74 V CB -0.756 31.124 31.823 0.096 0.000 0.651 74 V HN 0.503 nan 8.190 nan 0.000 0.450 75 Q N -0.603 119.241 119.800 0.074 0.000 2.135 75 Q HA -0.265 4.075 4.340 -0.000 0.000 0.204 75 Q C 2.447 178.490 176.000 0.072 0.000 0.981 75 Q CA 1.631 57.478 55.803 0.074 0.000 0.856 75 Q CB -0.331 28.455 28.738 0.080 0.000 0.902 75 Q HN 0.375 nan 8.270 nan 0.000 0.425 76 R N 1.331 121.886 120.500 0.092 0.000 2.083 76 R HA -0.113 4.227 4.340 -0.000 0.000 0.237 76 R C 1.805 178.137 176.300 0.053 0.000 1.137 76 R CA 1.512 57.659 56.100 0.079 0.000 0.951 76 R CB -0.673 29.642 30.300 0.024 0.000 0.851 76 R HN 0.309 nan 8.270 nan 0.000 0.434 77 I N 0.697 121.283 120.570 0.026 0.000 2.113 77 I HA -0.336 3.834 4.170 -0.000 0.000 0.238 77 I C 2.393 178.552 176.117 0.071 0.000 1.070 77 I CA 1.663 62.999 61.300 0.060 0.000 1.332 77 I CB -0.377 37.629 38.000 0.009 0.000 1.044 77 I HN 0.284 nan 8.210 nan 0.000 0.402 78 Q N 0.262 120.064 119.800 0.003 0.000 2.152 78 Q HA -0.308 4.031 4.340 -0.000 0.000 0.206 78 Q C 1.966 177.993 176.000 0.044 0.000 0.985 78 Q CA 1.607 57.399 55.803 -0.018 0.000 0.863 78 Q CB -0.388 28.340 28.738 -0.018 0.000 0.904 78 Q HN 0.641 nan 8.270 nan 0.000 0.422 79 Q N 0.548 120.383 119.800 0.057 0.000 2.403 79 Q HA 0.079 4.419 4.340 -0.000 0.000 0.203 79 Q C 0.502 176.546 176.000 0.073 0.000 0.932 79 Q CA -0.245 55.593 55.803 0.059 0.000 0.945 79 Q CB 0.507 29.277 28.738 0.053 0.000 1.045 79 Q HN 0.099 nan 8.270 nan 0.000 0.511 80 S N 0.672 116.436 115.700 0.107 0.000 2.558 80 S HA -0.054 4.416 4.470 -0.000 0.000 0.287 80 S C 0.711 175.354 174.600 0.070 0.000 1.321 80 S CA 0.152 58.413 58.200 0.102 0.000 1.048 80 S CB 0.617 63.910 63.200 0.156 0.000 0.844 80 S HN 0.213 nan 8.310 nan 0.000 0.512 81 K N 2.589 123.012 120.400 0.037 0.000 2.404 81 K HA 0.232 4.551 4.320 -0.000 0.000 0.194 81 K C 0.328 176.920 176.600 -0.014 0.000 1.023 81 K CA 0.011 56.306 56.287 0.013 0.000 1.094 81 K CB -0.076 32.432 32.500 0.014 0.000 0.841 81 K HN 0.663 nan 8.250 nan 0.000 0.523 82 I N -2.399 118.153 120.570 -0.030 0.000 2.894 82 I HA 0.458 4.628 4.170 -0.000 0.000 0.302 82 I C -3.350 172.651 176.117 -0.193 0.000 1.188 82 I CA -3.259 57.996 61.300 -0.075 0.000 1.014 82 I CB 1.617 39.613 38.000 -0.006 0.000 1.242 82 I HN -0.237 nan 8.210 nan 0.000 0.430 83 P HA 0.184 nan 4.420 nan 0.000 0.265 83 P C -0.603 176.629 177.300 -0.112 0.000 1.193 83 P CA 0.020 62.785 63.100 -0.558 0.000 0.765 83 P CB 0.570 32.115 31.700 -0.259 0.000 0.823 84 V N 5.413 125.424 119.914 0.162 0.000 2.409 84 V HA 0.346 4.466 4.120 -0.000 0.000 0.291 84 V C 0.278 176.527 176.094 0.259 0.000 1.020 84 V CA -0.417 62.038 62.300 0.258 0.000 0.848 84 V CB 1.317 33.337 31.823 0.329 0.000 0.990 84 V HN 0.376 nan 8.190 nan 0.000 0.430 85 I N 5.907 126.583 120.570 0.177 0.000 2.330 85 I HA 0.369 4.539 4.170 -0.000 0.000 0.289 85 I C -0.327 175.884 176.117 0.156 0.000 1.001 85 I CA -0.362 61.030 61.300 0.152 0.000 1.193 85 I CB 1.300 39.357 38.000 0.094 0.000 1.345 85 I HN 0.335 nan 8.210 nan 0.000 0.461 86 I N 7.357 128.028 120.570 0.168 0.000 2.352 86 I HA 0.065 4.235 4.170 -0.000 0.000 0.290 86 I C -0.518 175.739 176.117 0.233 0.000 1.036 86 I CA -0.320 61.097 61.300 0.195 0.000 1.336 86 I CB 0.430 38.533 38.000 0.172 0.000 1.407 86 I HN 0.411 nan 8.210 nan 0.000 0.497 87 Y N 7.643 127.984 120.300 0.070 0.000 2.345 87 Y HA 0.378 4.928 4.550 -0.000 0.000 0.331 87 Y C -0.477 175.487 175.900 0.107 0.000 0.959 87 Y CA -1.593 56.544 58.100 0.061 0.000 1.204 87 Y CB 1.345 39.800 38.460 -0.008 0.000 1.135 87 Y HN 0.215 nan 8.280 nan 0.000 0.477 88 V N 9.259 129.376 119.914 0.338 0.000 2.352 88 V HA 0.104 4.224 4.120 -0.000 0.000 0.253 88 V C -0.612 175.498 176.094 0.027 0.000 1.083 88 V CA 0.110 62.494 62.300 0.140 0.000 0.993 88 V CB -1.336 30.558 31.823 0.119 0.000 1.111 88 V HN 0.727 nan 8.190 nan 0.000 0.490 89 Y N 7.417 127.514 120.300 -0.338 0.000 2.588 89 Y HA 0.717 5.267 4.550 -0.000 0.000 0.343 89 Y C -2.642 173.098 175.900 -0.266 0.000 1.065 89 Y CA -2.349 55.455 58.100 -0.493 0.000 1.038 89 Y CB 2.998 40.700 38.460 -1.264 0.000 1.297 89 Y HN 0.364 nan 8.280 nan 0.000 0.467 90 P HA 0.310 nan 4.420 nan 0.000 0.278 90 P C -2.868 174.144 177.300 -0.481 0.000 1.266 90 P CA -1.941 60.554 63.100 -1.010 0.000 0.807 90 P CB 0.653 31.901 31.700 -0.754 0.000 1.094 91 P HA 0.005 nan 4.420 nan 0.000 0.261 91 P C 1.037 178.246 177.300 -0.151 0.000 1.173 91 P CA 1.903 64.883 63.100 -0.200 0.000 0.760 91 P CB -0.420 31.186 31.700 -0.156 0.000 0.783 92 G N 1.679 110.421 108.800 -0.096 0.000 2.234 92 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.235 92 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.235 92 G C 0.532 175.391 174.900 -0.069 0.000 0.997 92 G CA 0.013 45.069 45.100 -0.073 0.000 0.623 92 G HN 0.836 nan 8.290 nan 0.000 0.514 93 A N -0.259 122.508 122.820 -0.088 0.000 2.366 93 A HA 0.729 5.049 4.320 -0.000 0.000 0.250 93 A C 0.672 178.234 177.584 -0.037 0.000 1.099 93 A CA 1.276 53.275 52.037 -0.063 0.000 0.794 93 A CB 0.700 19.657 19.000 -0.071 0.000 1.056 93 A HN 1.374 nan 8.150 nan 0.000 0.499 94 S N -1.286 114.400 115.700 -0.024 0.000 2.547 94 S HA 0.609 5.079 4.470 -0.000 0.000 0.281 94 S C -0.590 174.000 174.600 -0.016 0.000 1.118 94 S CA 0.135 58.320 58.200 -0.025 0.000 0.947 94 S CB 1.428 64.612 63.200 -0.027 0.000 1.053 94 S HN 1.581 nan 8.310 nan 0.000 0.482 95 A N 2.941 125.742 122.820 -0.032 0.000 2.322 95 A HA 0.798 5.118 4.320 -0.000 0.000 0.327 95 A C -0.098 177.446 177.584 -0.067 0.000 1.394 95 A CA -0.439 51.585 52.037 -0.022 0.000 0.921 95 A CB 0.005 18.991 19.000 -0.022 0.000 1.153 95 A HN 1.020 nan 8.150 nan 0.000 0.523 96 A N 2.365 125.165 122.820 -0.033 0.000 2.371 96 A HA 0.791 5.111 4.320 -0.000 0.000 0.311 96 A C 0.898 178.480 177.584 -0.004 0.000 1.068 96 A CA 0.280 52.285 52.037 -0.053 0.000 0.744 96 A CB 0.577 19.550 19.000 -0.044 0.000 1.239 96 A HN 1.746 nan 8.150 nan 0.000 0.435 97 S N 0.504 116.200 115.700 -0.005 0.000 4.157 97 S HA -0.399 4.070 4.470 -0.000 0.000 0.539 97 S C 2.001 176.715 174.600 0.190 0.000 1.854 97 S CA 2.751 61.010 58.200 0.097 0.000 4.235 97 S CB -1.727 61.506 63.200 0.054 0.000 0.383 97 S HN 2.323 nan 8.310 nan 0.000 0.457 98 A N 1.802 124.677 122.820 0.092 0.000 1.986 98 A HA 0.080 4.400 4.320 -0.000 0.000 0.220 98 A C 2.322 179.998 177.584 0.153 0.000 1.171 98 A CA 2.675 54.763 52.037 0.086 0.000 0.640 98 A CB -1.569 17.447 19.000 0.027 0.000 0.811 98 A HN 1.199 nan 8.150 nan 0.000 0.451 99 G N -0.319 108.545 108.800 0.108 0.000 2.453 99 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.215 99 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.215 99 G C 1.798 176.743 174.900 0.075 0.000 1.201 99 G CA 2.268 47.423 45.100 0.091 0.000 0.784 99 G HN 0.781 nan 8.290 nan 0.000 0.545 100 T N -1.575 112.985 114.554 0.010 0.000 2.822 100 T HA -0.206 4.144 4.350 -0.000 0.000 0.270 100 T C 2.069 176.711 174.700 -0.097 0.000 1.064 100 T CA 1.627 63.676 62.100 -0.086 0.000 1.131 100 T CB -0.473 68.233 68.868 -0.269 0.000 0.858 100 T HN 0.329 nan 8.240 nan 0.000 0.483 101 Y N 1.090 121.375 120.300 -0.026 0.000 2.184 101 Y HA 0.236 4.786 4.550 -0.000 0.000 0.290 101 Y C 2.486 178.366 175.900 -0.034 0.000 1.129 101 Y CA 0.179 58.262 58.100 -0.027 0.000 1.144 101 Y CB -0.568 37.897 38.460 0.009 0.000 0.995 101 Y HN 0.168 nan 8.280 nan 0.000 0.513 102 I N -0.246 120.414 120.570 0.150 0.000 2.118 102 I HA -0.421 3.749 4.170 -0.000 0.000 0.241 102 I C 2.580 178.716 176.117 0.032 0.000 1.070 102 I CA 1.467 62.790 61.300 0.038 0.000 1.327 102 I CB -0.660 37.331 38.000 -0.015 0.000 1.034 102 I HN 0.238 nan 8.210 nan 0.000 0.405 103 A N 0.798 123.648 122.820 0.050 0.000 1.841 103 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 103 A C 2.240 179.831 177.584 0.012 0.000 1.199 103 A CA 1.546 53.612 52.037 0.050 0.000 0.621 103 A CB -1.134 17.899 19.000 0.057 0.000 0.835 103 A HN 0.410 nan 8.150 nan 0.000 0.445 104 L N -0.524 120.686 121.223 -0.022 0.000 2.351 104 L HA -0.173 4.167 4.340 -0.000 0.000 0.220 104 L C 2.306 179.132 176.870 -0.074 0.000 1.127 104 L CA 0.791 55.599 54.840 -0.054 0.000 0.786 104 L CB -0.438 41.552 42.059 -0.115 0.000 0.914 104 L HN 0.553 nan 8.230 nan 0.000 0.443 105 G N -1.341 107.420 108.800 -0.064 0.000 3.088 105 G HA2 0.006 3.966 3.960 -0.000 0.000 0.217 105 G HA3 0.006 3.966 3.960 -0.000 0.000 0.217 105 G C 0.707 175.539 174.900 -0.112 0.000 1.159 105 G CA 0.422 45.470 45.100 -0.087 0.000 0.760 105 G HN 0.401 nan 8.290 nan 0.000 0.550 106 S N -1.105 114.550 115.700 -0.075 0.000 2.681 106 S HA 0.261 4.731 4.470 -0.000 0.000 0.270 106 S C 1.126 175.655 174.600 -0.119 0.000 1.209 106 S CA -0.519 57.624 58.200 -0.096 0.000 0.988 106 S CB 0.766 63.996 63.200 0.051 0.000 1.006 106 S HN 0.265 nan 8.310 nan 0.000 0.558 107 H N -0.068 119.037 119.070 0.059 0.000 2.389 107 H HA 0.266 4.822 4.556 -0.000 0.000 0.299 107 H C 0.207 175.578 175.328 0.071 0.000 1.081 107 H CA 1.073 57.160 56.048 0.065 0.000 1.345 107 H CB -0.002 29.800 29.762 0.066 0.000 1.393 107 H HN 0.267 nan 8.280 nan 0.000 0.520 108 L N 0.601 121.936 121.223 0.188 0.000 2.513 108 L HA 0.347 4.687 4.340 -0.000 0.000 0.261 108 L C -1.279 175.654 176.870 0.105 0.000 0.945 108 L CA -0.502 54.416 54.840 0.130 0.000 0.848 108 L CB 2.948 45.087 42.059 0.133 0.000 1.334 108 L HN -0.028 nan 8.230 nan 0.000 0.407 109 I N 3.154 123.775 120.570 0.084 0.000 2.382 109 I HA 0.530 4.700 4.170 -0.000 0.000 0.285 109 I C 0.248 176.412 176.117 0.079 0.000 1.007 109 I CA -0.227 61.127 61.300 0.091 0.000 1.142 109 I CB 1.843 39.895 38.000 0.086 0.000 1.289 109 I HN 0.645 nan 8.210 nan 0.000 0.453 113 P HA 0.387 nan 4.420 nan 0.000 0.267 113 P C 1.058 178.378 177.300 0.033 0.000 1.200 113 P CA 2.239 65.381 63.100 0.070 0.000 0.772 113 P CB 0.693 32.430 31.700 0.062 0.000 0.855 114 G N 0.627 109.441 108.800 0.024 0.000 2.143 114 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.249 114 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.249 114 G C 0.311 175.206 174.900 -0.009 0.000 0.981 114 G CA 0.385 45.485 45.100 0.001 0.000 0.665 114 G HN 0.787 nan 8.290 nan 0.000 0.528 115 T N -2.720 111.839 114.554 0.009 0.000 2.870 115 T HA 0.844 5.194 4.350 -0.000 0.000 0.277 115 T C -0.020 174.685 174.700 0.008 0.000 1.000 115 T CA 0.058 62.157 62.100 -0.000 0.000 0.982 115 T CB 2.426 71.302 68.868 0.012 0.000 1.249 115 T HN 0.595 nan 8.240 nan 0.000 0.589 116 S N -0.595 115.101 115.700 -0.005 0.000 2.627 116 S HA 0.790 5.260 4.470 -0.000 0.000 0.283 116 S C -1.380 173.190 174.600 -0.050 0.000 1.127 116 S CA -0.779 57.408 58.200 -0.021 0.000 0.863 116 S CB 1.499 64.676 63.200 -0.038 0.000 1.121 116 S HN 0.861 nan 8.310 nan 0.000 0.479 117 I N 0.605 121.115 120.570 -0.100 0.000 2.802 117 I HA 0.751 4.921 4.170 -0.000 0.000 0.298 117 I C 0.059 175.867 176.117 -0.515 0.000 1.176 117 I CA 0.446 61.615 61.300 -0.219 0.000 1.025 117 I CB 1.637 39.571 38.000 -0.110 0.000 1.243 117 I HN 0.901 nan 8.210 nan 0.000 0.424 118 G N 4.047 112.312 108.800 -0.892 0.000 2.301 118 G HA2 0.310 4.270 3.960 -0.000 0.000 0.194 118 G HA3 0.310 4.270 3.960 -0.000 0.000 0.194 118 G C -1.001 173.547 174.900 -0.587 0.000 1.266 118 G CA -0.210 44.036 45.100 -1.423 0.000 1.210 118 G HN 1.202 nan 8.290 nan 0.000 0.524 119 A N -1.055 121.583 122.820 -0.302 0.000 2.286 119 A HA 0.677 4.997 4.320 -0.000 0.000 0.286 119 A C 0.515 178.050 177.584 -0.081 0.000 1.097 119 A CA 0.637 52.612 52.037 -0.103 0.000 0.821 119 A CB 0.925 19.924 19.000 -0.002 0.000 1.076 119 A HN 1.963 nan 8.150 nan 0.000 0.490 120 C N 0.690 119.966 119.300 -0.040 0.000 2.364 120 C HA 0.940 5.400 4.460 -0.000 0.000 0.356 120 C C 0.442 175.426 174.990 -0.010 0.000 1.201 120 C CA -0.111 58.889 59.018 -0.029 0.000 2.227 120 C CB 0.489 28.218 27.740 -0.019 0.000 2.387 120 C HN 1.070 nan 8.230 nan 0.000 0.546 141 N N 1.142 119.906 118.700 0.107 0.000 2.938 141 N HA 0.166 4.906 4.740 -0.000 0.000 0.286 141 N C -0.110 175.515 175.510 0.191 0.000 1.316 141 N CA 0.595 53.717 53.050 0.119 0.000 1.063 141 N CB 0.164 38.694 38.487 0.071 0.000 1.388 141 N HN 0.630 nan 8.380 nan 0.000 0.545 142 Y N -1.674 118.651 120.300 0.041 0.000 3.194 142 Y HA 0.142 4.692 4.550 -0.000 0.000 0.205 142 Y C 1.187 177.220 175.900 0.220 0.000 1.058 142 Y CA -0.287 57.838 58.100 0.041 0.000 1.568 142 Y CB -0.413 37.971 38.460 -0.126 0.000 1.421 142 Y HN -0.055 nan 8.280 nan 0.000 0.394 143 F N 1.480 121.737 119.950 0.511 0.000 2.161 143 F HA -0.237 4.290 4.527 -0.000 0.000 0.300 143 F C 2.011 178.008 175.800 0.328 0.000 1.089 143 F CA 1.680 59.929 58.000 0.416 0.000 1.282 143 F CB -0.038 39.181 39.000 0.366 0.000 1.010 143 F HN 0.137 nan 8.300 nan 0.000 0.485 144 I N 0.194 121.016 120.570 0.419 0.000 2.113 144 I HA -0.339 3.831 4.170 -0.000 0.000 0.238 144 I C 2.802 179.031 176.117 0.186 0.000 1.070 144 I CA 1.251 62.700 61.300 0.247 0.000 1.332 144 I CB -0.983 37.117 38.000 0.167 0.000 1.044 144 I HN 0.054 nan 8.210 nan 0.000 0.402 145 A N 0.053 122.964 122.820 0.151 0.000 1.997 145 A HA -0.311 4.008 4.320 -0.000 0.000 0.221 145 A C 2.291 179.948 177.584 0.121 0.000 1.172 145 A CA 2.081 54.170 52.037 0.087 0.000 0.645 145 A CB -1.081 17.937 19.000 0.030 0.000 0.813 145 A HN 0.578 nan 8.150 nan 0.000 0.454 146 Y N 1.022 121.339 120.300 0.028 0.000 2.206 146 Y HA -0.088 4.462 4.550 -0.000 0.000 0.292 146 Y C 2.165 178.132 175.900 0.110 0.000 1.123 146 Y CA 1.276 59.412 58.100 0.059 0.000 1.142 146 Y CB -0.380 38.148 38.460 0.112 0.000 1.006 146 Y HN 0.420 nan 8.280 nan 0.000 0.518 147 I N -1.264 119.388 120.570 0.136 0.000 2.127 147 I HA -0.308 3.862 4.170 -0.000 0.000 0.241 147 I C 2.280 178.315 176.117 -0.138 0.000 1.075 147 I CA 1.852 63.076 61.300 -0.126 0.000 1.334 147 I CB -0.819 37.116 38.000 -0.108 0.000 1.040 147 I HN 0.023 nan 8.210 nan 0.000 0.405 148 K N 1.062 121.430 120.400 -0.052 0.000 2.059 148 K HA -0.242 4.078 4.320 -0.000 0.000 0.212 148 K C 2.517 179.069 176.600 -0.080 0.000 1.050 148 K CA 2.287 58.538 56.287 -0.060 0.000 0.927 148 K CB -0.315 32.174 32.500 -0.018 0.000 0.714 148 K HN 0.483 nan 8.250 nan 0.000 0.447 149 S N 1.121 116.774 115.700 -0.078 0.000 2.351 149 S HA -0.142 4.328 4.470 -0.000 0.000 0.220 149 S C 2.004 176.518 174.600 -0.143 0.000 1.035 149 S CA 1.079 59.227 58.200 -0.087 0.000 1.031 149 S CB -0.331 62.835 63.200 -0.057 0.000 0.928 149 S HN 0.253 nan 8.310 nan 0.000 0.433 150 L N 1.059 122.122 121.223 -0.268 0.000 2.089 150 L HA -0.186 4.154 4.340 -0.000 0.000 0.213 150 L C 2.978 179.755 176.870 -0.156 0.000 1.079 150 L CA 1.639 56.325 54.840 -0.257 0.000 0.758 150 L CB -1.156 40.684 42.059 -0.364 0.000 0.891 150 L HN 0.532 nan 8.230 nan 0.000 0.433 151 A N -0.349 122.385 122.820 -0.144 0.000 1.855 151 A HA -0.221 4.099 4.320 -0.000 0.000 0.215 151 A C 2.164 179.708 177.584 -0.067 0.000 1.191 151 A CA 1.315 53.291 52.037 -0.101 0.000 0.613 151 A CB -0.462 18.470 19.000 -0.113 0.000 0.829 151 A HN 0.492 nan 8.150 nan 0.000 0.442 152 Q N 0.040 119.803 119.800 -0.061 0.000 2.096 152 Q HA -0.235 4.105 4.340 -0.000 0.000 0.204 152 Q C 1.761 177.749 176.000 -0.020 0.000 0.982 152 Q CA 1.642 57.424 55.803 -0.036 0.000 0.850 152 Q CB -0.423 28.297 28.738 -0.030 0.000 0.901 152 Q HN 0.961 nan 8.270 nan 0.000 0.422 153 E N 0.717 120.902 120.200 -0.025 0.000 2.516 153 E HA -0.064 4.286 4.350 -0.000 0.000 0.199 153 E C 1.048 177.662 176.600 0.024 0.000 1.069 153 E CA 1.052 57.453 56.400 0.001 0.000 0.876 153 E CB 0.091 29.784 29.700 -0.011 0.000 0.843 153 E HN 0.224 nan 8.360 nan 0.000 0.530 154 S N -0.703 115.000 115.700 0.006 0.000 2.730 154 S HA 0.376 4.846 4.470 -0.000 0.000 0.244 154 S C 1.329 175.940 174.600 0.018 0.000 1.022 154 S CA -0.139 58.078 58.200 0.028 0.000 1.014 154 S CB 0.551 63.750 63.200 -0.002 0.000 0.963 154 S HN 0.419 nan 8.310 nan 0.000 0.540 155 G N 2.127 110.929 108.800 0.004 0.000 2.321 155 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.287 155 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.287 155 G C -0.010 174.884 174.900 -0.010 0.000 1.018 155 G CA 0.256 45.351 45.100 -0.008 0.000 0.855 155 G HN 0.643 nan 8.290 nan 0.000 0.507 156 R N -0.381 120.110 120.500 -0.015 0.000 2.540 156 R HA 0.317 4.657 4.340 -0.000 0.000 0.287 156 R C 0.352 176.633 176.300 -0.032 0.000 0.980 156 R CA -0.924 55.168 56.100 -0.013 0.000 0.966 156 R CB 0.618 30.911 30.300 -0.012 0.000 1.106 156 R HN 0.208 nan 8.270 nan 0.000 0.480 157 N N 1.750 120.434 118.700 -0.026 0.000 2.386 157 N HA -0.096 4.644 4.740 -0.000 0.000 0.273 157 N C 0.274 175.725 175.510 -0.099 0.000 1.331 157 N CA 0.289 53.312 53.050 -0.043 0.000 0.891 157 N CB 1.030 39.513 38.487 -0.006 0.000 1.139 157 N HN 0.714 nan 8.380 nan 0.000 0.487 158 A N 3.227 125.995 122.820 -0.087 0.000 2.169 158 A HA -0.013 4.307 4.320 -0.000 0.000 0.212 158 A C 1.920 179.429 177.584 -0.125 0.000 1.153 158 A CA 0.879 52.849 52.037 -0.112 0.000 0.756 158 A CB -0.272 18.680 19.000 -0.079 0.000 0.813 158 A HN 0.701 nan 8.150 nan 0.000 0.471 159 T N 0.361 114.852 114.554 -0.104 0.000 2.857 159 T HA -0.050 4.300 4.350 -0.000 0.000 0.266 159 T C 1.753 176.343 174.700 -0.183 0.000 1.048 159 T CA 1.127 63.167 62.100 -0.101 0.000 1.139 159 T CB -0.193 68.643 68.868 -0.053 0.000 0.874 159 T HN 0.291 nan 8.240 nan 0.000 0.455 160 I N 1.664 122.081 120.570 -0.255 0.000 2.202 160 I HA -0.055 4.114 4.170 -0.000 0.000 0.242 160 I C 2.923 178.604 176.117 -0.726 0.000 1.091 160 I CA 0.951 61.974 61.300 -0.462 0.000 1.368 160 I CB -1.651 36.051 38.000 -0.498 0.000 1.058 160 I HN 0.157 nan 8.210 nan 0.000 0.410 161 A N 0.596 123.045 122.820 -0.619 0.000 1.896 161 A HA -0.329 3.991 4.320 -0.000 0.000 0.220 161 A C 2.369 179.716 177.584 -0.396 0.000 1.206 161 A CA 2.487 54.166 52.037 -0.597 0.000 0.647 161 A CB -1.001 17.828 19.000 -0.285 0.000 0.828 161 A HN 0.562 nan 8.150 nan 0.000 0.455 162 E N -0.230 119.832 120.200 -0.230 0.000 2.058 162 E HA -0.245 4.104 4.350 -0.000 0.000 0.194 162 E C 1.825 178.373 176.600 -0.087 0.000 0.997 162 E CA 1.438 57.781 56.400 -0.096 0.000 0.801 162 E CB -0.261 29.405 29.700 -0.057 0.000 0.746 162 E HN 0.738 nan 8.360 nan 0.000 0.450 163 E N -0.418 119.680 120.200 -0.170 0.000 2.396 163 E HA -0.182 4.168 4.350 -0.000 0.000 0.200 163 E C 1.824 178.418 176.600 -0.010 0.000 1.023 163 E CA 0.602 56.935 56.400 -0.112 0.000 0.857 163 E CB -0.211 29.386 29.700 -0.172 0.000 0.775 163 E HN 0.457 nan 8.360 nan 0.000 0.525 164 F N 0.656 120.572 119.950 -0.056 0.000 2.060 164 F HA -0.167 4.360 4.527 -0.000 0.000 0.295 164 F C 2.508 178.306 175.800 -0.004 0.000 1.120 164 F CA 0.479 58.448 58.000 -0.051 0.000 1.205 164 F CB -0.059 38.889 39.000 -0.087 0.000 0.986 164 F HN 0.011 nan 8.300 nan 0.000 0.470 165 I N 0.227 120.941 120.570 0.240 0.000 2.233 165 I HA -0.237 3.933 4.170 -0.000 0.000 0.243 165 I C 2.383 178.586 176.117 0.144 0.000 1.093 165 I CA 1.836 63.255 61.300 0.198 0.000 1.380 165 I CB -0.205 37.939 38.000 0.241 0.000 1.067 165 I HN 0.196 nan 8.210 nan 0.000 0.413 166 T N -2.584 112.034 114.554 0.105 0.000 3.148 166 T HA 0.085 4.435 4.350 -0.000 0.000 0.253 166 T C 0.983 175.718 174.700 0.060 0.000 1.134 166 T CA 0.190 62.336 62.100 0.077 0.000 1.051 166 T CB -0.103 68.798 68.868 0.055 0.000 0.959 166 T HN 0.386 nan 8.240 nan 0.000 0.525 167 K N 0.790 121.230 120.400 0.066 0.000 2.637 167 K HA 0.097 4.417 4.320 -0.000 0.000 0.184 167 K C -0.841 175.799 176.600 0.066 0.000 1.200 167 K CA -0.395 55.923 56.287 0.052 0.000 1.122 167 K CB 0.666 33.185 32.500 0.032 0.000 0.926 167 K HN 0.166 nan 8.250 nan 0.000 0.535 168 D N 2.316 122.768 120.400 0.086 0.000 2.894 168 D HA -0.217 4.423 4.640 -0.000 0.000 0.216 168 D C -0.324 176.025 176.300 0.081 0.000 1.245 168 D CA 0.853 54.902 54.000 0.083 0.000 0.728 168 D CB -0.506 40.329 40.800 0.059 0.000 0.924 168 D HN 0.165 nan 8.370 nan 0.000 0.395 169 L N 0.176 121.482 121.223 0.138 0.000 2.399 169 L HA 0.475 4.815 4.340 -0.000 0.000 0.266 169 L C -0.019 176.932 176.870 0.134 0.000 1.114 169 L CA 0.200 55.129 54.840 0.149 0.000 0.804 169 L CB 1.993 44.167 42.059 0.192 0.000 1.146 169 L HN 0.020 nan 8.230 nan 0.000 0.451 170 S N 3.534 119.280 115.700 0.076 0.000 2.619 170 S HA 0.722 5.192 4.470 -0.000 0.000 0.280 170 S C -1.055 173.569 174.600 0.039 0.000 1.150 170 S CA -0.598 57.602 58.200 -0.000 0.000 0.978 170 S CB 0.709 63.899 63.200 -0.017 0.000 1.041 170 S HN 0.565 nan 8.310 nan 0.000 0.485 171 L N 2.289 123.534 121.223 0.037 0.000 2.319 171 L HA 0.616 4.956 4.340 -0.000 0.000 0.267 171 L C 0.232 177.134 176.870 0.053 0.000 1.011 171 L CA -0.794 54.089 54.840 0.071 0.000 0.818 171 L CB 2.211 44.345 42.059 0.125 0.000 1.316 171 L HN 0.446 nan 8.230 nan 0.000 0.432 172 T N 1.715 116.314 114.554 0.074 0.000 2.875 172 T HA 0.212 4.561 4.350 -0.000 0.000 0.284 172 T C -1.778 172.974 174.700 0.086 0.000 0.995 172 T CA -1.183 60.958 62.100 0.068 0.000 1.060 172 T CB 1.968 70.880 68.868 0.073 0.000 0.967 172 T HN 0.364 nan 8.240 nan 0.000 0.476 173 P HA -0.197 nan 4.420 nan 0.000 0.219 173 P C 1.113 178.471 177.300 0.096 0.000 1.161 173 P CA 1.356 64.512 63.100 0.093 0.000 0.909 173 P CB 0.256 32.011 31.700 0.092 0.000 0.793 174 E N -0.268 119.983 120.200 0.085 0.000 2.031 174 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 174 E C 2.000 178.665 176.600 0.108 0.000 0.994 174 E CA 1.384 57.832 56.400 0.080 0.000 0.800 174 E CB -0.865 28.872 29.700 0.062 0.000 0.752 174 E HN 0.438 nan 8.360 nan 0.000 0.447 175 E N 0.685 120.969 120.200 0.141 0.000 2.058 175 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 175 E C 2.149 178.944 176.600 0.324 0.000 0.997 175 E CA 1.093 57.641 56.400 0.246 0.000 0.801 175 E CB -0.318 29.544 29.700 0.270 0.000 0.746 175 E HN 0.289 nan 8.360 nan 0.000 0.450 176 A N 1.348 124.300 122.820 0.220 0.000 1.958 176 A HA -0.222 4.098 4.320 -0.000 0.000 0.221 176 A C 2.191 179.885 177.584 0.183 0.000 1.178 176 A CA 1.434 53.590 52.037 0.198 0.000 0.642 176 A CB -0.573 18.515 19.000 0.147 0.000 0.816 176 A HN 0.226 nan 8.150 nan 0.000 0.453 177 L N -0.110 121.196 121.223 0.139 0.000 2.044 177 L HA -0.082 4.258 4.340 -0.000 0.000 0.205 177 L C 2.303 179.223 176.870 0.082 0.000 1.075 177 L CA 2.594 57.492 54.840 0.096 0.000 0.747 177 L CB -0.684 41.417 42.059 0.070 0.000 0.903 177 L HN 0.480 nan 8.230 nan 0.000 0.435 178 K N -1.406 119.036 120.400 0.070 0.000 2.063 178 K HA -0.255 4.065 4.320 -0.000 0.000 0.208 178 K C 2.015 178.592 176.600 -0.038 0.000 1.048 178 K CA 1.999 58.274 56.287 -0.020 0.000 0.928 178 K CB -0.426 32.014 32.500 -0.101 0.000 0.713 178 K HN 0.416 nan 8.250 nan 0.000 0.442 179 Y N -0.075 120.231 120.300 0.009 0.000 2.578 179 Y HA 0.061 4.611 4.550 -0.000 0.000 0.297 179 Y C 1.225 177.117 175.900 -0.012 0.000 1.176 179 Y CA 0.675 58.772 58.100 -0.005 0.000 1.315 179 Y CB 0.447 38.904 38.460 -0.006 0.000 1.031 179 Y HN 0.423 nan 8.280 nan 0.000 0.524 180 G N -0.166 108.716 108.800 0.135 0.000 2.225 180 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.264 180 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.264 180 G C 0.572 175.512 174.900 0.067 0.000 1.060 180 G CA 0.442 45.588 45.100 0.077 0.000 0.833 180 G HN 0.282 nan 8.290 nan 0.000 0.498 181 V N 0.256 120.223 119.914 0.089 0.000 2.788 181 V HA 0.337 4.457 4.120 -0.000 0.000 0.241 181 V C 1.713 177.853 176.094 0.076 0.000 1.083 181 V CA 1.636 63.979 62.300 0.071 0.000 1.103 181 V CB -0.030 31.856 31.823 0.106 0.000 0.800 181 V HN 0.739 nan 8.190 nan 0.000 0.476 182 I N -2.298 118.325 120.570 0.088 0.000 3.100 182 I HA 0.586 4.756 4.170 -0.000 0.000 0.312 182 I C 0.713 176.867 176.117 0.063 0.000 1.063 182 I CA -0.560 60.787 61.300 0.078 0.000 1.031 182 I CB 1.966 40.020 38.000 0.090 0.000 1.243 182 I HN -0.110 nan 8.210 nan 0.000 0.483 183 E N 1.433 121.666 120.200 0.056 0.000 2.340 183 E HA 0.322 4.672 4.350 -0.000 0.000 0.198 183 E C -0.530 176.092 176.600 0.035 0.000 0.961 183 E CA 0.453 56.879 56.400 0.043 0.000 0.905 183 E CB 0.806 30.532 29.700 0.044 0.000 0.884 183 E HN 0.481 nan 8.360 nan 0.000 0.491 184 V N 0.540 120.475 119.914 0.035 0.000 2.851 184 V HA 0.333 4.453 4.120 -0.000 0.000 0.307 184 V C -1.096 175.016 176.094 0.030 0.000 1.129 184 V CA -1.024 61.287 62.300 0.018 0.000 0.932 184 V CB 2.520 34.333 31.823 -0.017 0.000 1.024 184 V HN -0.248 nan 8.190 nan 0.000 0.426 185 V N 3.242 123.178 119.914 0.037 0.000 2.357 185 V HA 0.875 4.995 4.120 -0.000 0.000 0.284 185 V C 0.189 176.317 176.094 0.056 0.000 1.018 185 V CA -0.272 62.068 62.300 0.067 0.000 0.841 185 V CB 1.370 33.236 31.823 0.072 0.000 0.991 185 V HN 1.051 nan 8.190 nan 0.000 0.437 186 A N 4.266 127.137 122.820 0.085 0.000 2.381 186 A HA 0.742 5.062 4.320 -0.000 0.000 0.299 186 A C 0.525 178.244 177.584 0.224 0.000 1.049 186 A CA -0.690 51.393 52.037 0.076 0.000 0.715 186 A CB 1.511 20.460 19.000 -0.084 0.000 1.222 186 A HN 0.683 nan 8.150 nan 0.000 0.428 187 R N 0.816 121.425 120.500 0.182 0.000 2.096 187 R HA -0.020 4.320 4.340 -0.000 0.000 0.235 187 R C 0.091 176.598 176.300 0.345 0.000 1.127 187 R CA 2.307 58.540 56.100 0.223 0.000 0.968 187 R CB -0.035 30.347 30.300 0.135 0.000 0.861 187 R HN 0.943 nan 8.270 nan 0.000 0.440 188 D N -3.239 117.330 120.400 0.281 0.000 2.643 188 D HA 0.074 4.714 4.640 -0.000 0.000 0.283 188 D C 0.695 177.061 176.300 0.109 0.000 1.242 188 D CA -0.731 53.431 54.000 0.270 0.000 0.863 188 D CB 0.174 41.089 40.800 0.193 0.000 1.382 188 D HN -0.291 nan 8.370 nan 0.000 0.444 189 I N 0.292 120.888 120.570 0.043 0.000 2.185 189 I HA -0.259 3.911 4.170 -0.000 0.000 0.246 189 I C 1.854 177.909 176.117 -0.104 0.000 1.088 189 I CA 1.572 62.838 61.300 -0.056 0.000 1.347 189 I CB -1.332 36.648 38.000 -0.032 0.000 1.041 189 I HN 0.552 nan 8.210 nan 0.000 0.415 190 N N 0.937 119.614 118.700 -0.038 0.000 2.084 190 N HA -0.192 4.548 4.740 -0.000 0.000 0.190 190 N C 1.804 177.286 175.510 -0.047 0.000 1.030 190 N CA 1.433 54.456 53.050 -0.045 0.000 0.849 190 N CB -0.061 38.423 38.487 -0.005 0.000 1.012 190 N HN 0.337 nan 8.380 nan 0.000 0.423 191 E N -0.215 119.971 120.200 -0.023 0.000 2.058 191 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 191 E C 1.794 178.353 176.600 -0.067 0.000 0.997 191 E CA 0.649 57.036 56.400 -0.022 0.000 0.801 191 E CB -0.285 29.419 29.700 0.006 0.000 0.746 191 E HN 0.273 nan 8.360 nan 0.000 0.450 192 L N 1.572 122.707 121.223 -0.146 0.000 1.997 192 L HA -0.226 4.113 4.340 -0.000 0.000 0.216 192 L C 2.157 178.926 176.870 -0.168 0.000 1.074 192 L CA 1.669 56.361 54.840 -0.246 0.000 0.763 192 L CB -1.154 40.605 42.059 -0.500 0.000 0.890 192 L HN 0.170 nan 8.230 nan 0.000 0.434 193 L N -0.528 120.575 121.223 -0.200 0.000 2.017 193 L HA -0.254 4.086 4.340 -0.000 0.000 0.208 193 L C 2.668 179.572 176.870 0.058 0.000 1.073 193 L CA 1.534 56.270 54.840 -0.174 0.000 0.745 193 L CB -0.570 41.317 42.059 -0.287 0.000 0.894 193 L HN 0.246 nan 8.230 nan 0.000 0.432 194 K N 0.398 120.805 120.400 0.012 0.000 2.032 194 K HA -0.207 4.113 4.320 -0.000 0.000 0.209 194 K C 2.116 178.743 176.600 0.045 0.000 1.048 194 K CA 1.655 57.964 56.287 0.036 0.000 0.927 194 K CB -0.074 32.433 32.500 0.012 0.000 0.712 194 K HN 0.265 nan 8.250 nan 0.000 0.441 195 K N -0.085 120.329 120.400 0.023 0.000 2.217 195 K HA 0.002 4.322 4.320 -0.000 0.000 0.202 195 K C 1.955 178.582 176.600 0.045 0.000 1.051 195 K CA 0.922 57.222 56.287 0.022 0.000 0.952 195 K CB 0.160 32.660 32.500 0.000 0.000 0.736 195 K HN -0.049 nan 8.250 nan 0.000 0.453 196 S N 0.867 116.624 115.700 0.096 0.000 2.501 196 S HA -0.022 4.448 4.470 -0.000 0.000 0.220 196 S C 0.462 175.128 174.600 0.110 0.000 0.997 196 S CA -0.249 58.032 58.200 0.135 0.000 0.919 196 S CB -0.197 63.160 63.200 0.263 0.000 0.778 196 S HN 0.313 nan 8.310 nan 0.000 0.523 197 N N 2.018 120.807 118.700 0.148 0.000 2.357 197 N HA 0.337 5.077 4.740 -0.000 0.000 0.257 197 N C 0.468 175.945 175.510 -0.056 0.000 1.250 197 N CA 1.577 54.640 53.050 0.022 0.000 0.862 197 N CB -0.079 38.451 38.487 0.072 0.000 1.066 197 N HN 0.355 nan 8.380 nan 0.000 0.468 201 T N 2.761 117.390 114.554 0.125 0.000 2.946 201 T HA 0.046 4.396 4.350 -0.000 0.000 0.311 201 T C 0.961 175.824 174.700 0.272 0.000 1.063 201 T CA 0.137 62.360 62.100 0.205 0.000 1.139 201 T CB 0.489 69.491 68.868 0.223 0.000 0.994 201 T HN 0.387 nan 8.240 nan 0.000 0.547 202 K N 2.808 123.341 120.400 0.222 0.000 2.366 202 K HA 0.169 4.489 4.320 -0.000 0.000 0.198 202 K C 0.931 177.706 176.600 0.291 0.000 1.044 202 K CA 0.622 57.021 56.287 0.186 0.000 0.973 202 K CB -0.268 32.291 32.500 0.099 0.000 0.767 202 K HN 0.756 nan 8.250 nan 0.000 0.475 203 I N -2.921 117.816 120.570 0.279 0.000 2.913 203 I HA 0.422 4.592 4.170 -0.000 0.000 0.302 203 I C -3.078 173.000 176.117 -0.066 0.000 1.246 203 I CA -2.862 58.521 61.300 0.138 0.000 1.010 203 I CB 2.582 40.544 38.000 -0.063 0.000 1.259 203 I HN -0.313 nan 8.210 nan 0.000 0.434 204 P HA 0.074 nan 4.420 nan 0.000 0.269 204 P C -0.815 176.457 177.300 -0.047 0.000 1.211 204 P CA -0.117 62.660 63.100 -0.539 0.000 0.781 204 P CB 0.548 31.881 31.700 -0.612 0.000 0.877 205 V N 2.946 122.833 119.914 -0.045 0.000 2.376 205 V HA 0.265 4.385 4.120 -0.000 0.000 0.287 205 V C 0.526 176.603 176.094 -0.030 0.000 1.015 205 V CA -0.618 61.690 62.300 0.013 0.000 0.834 205 V CB 0.659 32.417 31.823 -0.109 0.000 1.001 205 V HN 0.801 nan 8.190 nan 0.000 0.428 206 N N 4.095 122.791 118.700 -0.007 0.000 2.686 206 N HA -0.246 4.494 4.740 -0.000 0.000 0.261 206 N C 1.240 176.726 175.510 -0.039 0.000 1.001 206 N CA 1.585 54.625 53.050 -0.016 0.000 0.764 206 N CB -0.720 37.762 38.487 -0.009 0.000 0.898 206 N HN 1.526 nan 8.380 nan 0.000 0.544 207 G N -0.198 108.561 108.800 -0.068 0.000 2.328 207 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.256 207 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.256 207 G C 0.204 175.041 174.900 -0.105 0.000 1.014 207 G CA 0.773 45.824 45.100 -0.082 0.000 0.620 207 G HN 0.640 nan 8.290 nan 0.000 0.530 208 R N -0.315 120.129 120.500 -0.093 0.000 2.445 208 R HA 0.538 4.878 4.340 -0.000 0.000 0.308 208 R C -0.588 175.666 176.300 -0.078 0.000 0.961 208 R CA -0.823 55.244 56.100 -0.055 0.000 0.862 208 R CB 0.991 31.287 30.300 -0.006 0.000 1.144 208 R HN 0.182 nan 8.270 nan 0.000 0.447 209 Y N 1.210 121.519 120.300 0.015 0.000 2.497 209 Y HA 0.063 4.613 4.550 -0.000 0.000 0.334 209 Y C 0.624 176.521 175.900 -0.004 0.000 1.199 209 Y CA 0.337 58.448 58.100 0.018 0.000 1.425 209 Y CB 0.791 39.258 38.460 0.012 0.000 1.291 209 Y HN 0.194 nan 8.280 nan 0.000 0.562 210 V N 2.544 122.535 119.914 0.129 0.000 2.715 210 V HA 0.360 4.480 4.120 -0.000 0.000 0.310 210 V C -0.191 175.907 176.094 0.008 0.000 1.054 210 V CA -0.959 61.361 62.300 0.033 0.000 0.928 210 V CB 2.204 34.011 31.823 -0.027 0.000 1.007 210 V HN 0.728 nan 8.190 nan 0.000 0.437 211 T N 5.207 119.738 114.554 -0.038 0.000 2.749 211 T HA 0.518 4.868 4.350 -0.000 0.000 0.287 211 T C -0.088 174.513 174.700 -0.165 0.000 0.970 211 T CA -0.241 61.813 62.100 -0.076 0.000 0.980 211 T CB 0.453 69.279 68.868 -0.070 0.000 0.924 211 T HN 0.358 nan 8.240 nan 0.000 0.456 212 L N 4.137 125.213 121.223 -0.246 0.000 2.490 212 L HA 0.248 4.588 4.340 -0.000 0.000 0.274 212 L C 0.745 177.279 176.870 -0.561 0.000 1.201 212 L CA -0.167 54.356 54.840 -0.529 0.000 0.869 212 L CB 0.116 41.774 42.059 -0.668 0.000 1.123 212 L HN 0.561 nan 8.230 nan 0.000 0.484 213 N N 2.968 121.292 118.700 -0.626 0.000 2.609 213 N HA 0.247 4.987 4.740 -0.000 0.000 0.268 213 N C -1.049 174.272 175.510 -0.314 0.000 1.106 213 N CA -0.452 52.375 53.050 -0.373 0.000 0.823 213 N CB 0.605 38.981 38.487 -0.184 0.000 1.263 213 N HN 0.232 nan 8.380 nan 0.000 0.533 214 F N 1.848 121.776 119.950 -0.037 0.000 2.883 214 F HA 0.361 4.888 4.527 -0.000 0.000 0.312 214 F C 1.703 177.479 175.800 -0.041 0.000 1.246 214 F CA -0.479 57.493 58.000 -0.046 0.000 1.238 214 F CB 0.382 39.349 39.000 -0.055 0.000 1.195 214 F HN 0.381 nan 8.300 nan 0.000 0.526 215 T N -0.475 114.134 114.554 0.092 0.000 3.010 215 T HA 0.068 4.418 4.350 -0.000 0.000 0.252 215 T C 0.810 175.531 174.700 0.035 0.000 1.047 215 T CA 0.991 63.119 62.100 0.047 0.000 1.140 215 T CB 0.004 68.878 68.868 0.010 0.000 0.885 215 T HN 0.094 nan 8.240 nan 0.000 0.464 216 N N 1.517 120.237 118.700 0.032 0.000 2.762 216 N HA 0.384 5.124 4.740 -0.000 0.000 0.252 216 N C -1.575 173.945 175.510 0.017 0.000 1.269 216 N CA -0.024 53.035 53.050 0.015 0.000 0.799 216 N CB 1.982 40.473 38.487 0.006 0.000 1.173 216 N HN 0.072 nan 8.380 nan 0.000 0.516 217 V N 0.758 120.681 119.914 0.015 0.000 2.715 217 V HA 0.416 4.536 4.120 -0.000 0.000 0.310 217 V C -0.455 175.605 176.094 -0.057 0.000 1.054 217 V CA -0.531 61.765 62.300 -0.007 0.000 0.928 217 V CB 2.793 34.627 31.823 0.019 0.000 1.007 217 V HN 0.338 nan 8.190 nan 0.000 0.437 218 E N 2.741 122.884 120.200 -0.096 0.000 2.199 218 E HA 0.559 4.909 4.350 -0.000 0.000 0.269 218 E C -1.523 174.950 176.600 -0.211 0.000 0.899 218 E CA -0.603 55.721 56.400 -0.125 0.000 0.772 218 E CB 2.485 32.116 29.700 -0.115 0.000 1.155 218 E HN 0.430 nan 8.360 nan 0.000 0.408 219 V N 3.479 123.255 119.914 -0.230 0.000 2.427 219 V HA 0.397 4.517 4.120 -0.000 0.000 0.286 219 V C -0.057 175.792 176.094 -0.408 0.000 1.034 219 V CA -0.597 61.477 62.300 -0.377 0.000 0.893 219 V CB 1.338 32.913 31.823 -0.414 0.000 0.982 219 V HN 0.556 nan 8.190 nan 0.000 0.452 220 R N 3.528 123.697 120.500 -0.551 0.000 2.360 220 R HA 0.456 4.796 4.340 -0.000 0.000 0.318 220 R C -1.607 174.497 176.300 -0.326 0.000 0.950 220 R CA -0.658 55.203 56.100 -0.399 0.000 0.837 220 R CB 1.704 31.677 30.300 -0.545 0.000 1.165 220 R HN 0.605 nan 8.270 nan 0.000 0.458 221 Y N 3.099 123.376 120.300 -0.039 0.000 2.336 221 Y HA 0.230 4.780 4.550 -0.000 0.000 0.335 221 Y C 0.440 176.365 175.900 0.042 0.000 1.046 221 Y CA -0.245 57.848 58.100 -0.012 0.000 1.198 221 Y CB 0.907 39.351 38.460 -0.026 0.000 1.182 221 Y HN 0.278 nan 8.280 nan 0.000 0.502 222 L N 4.264 125.570 121.223 0.139 0.000 2.287 222 L HA 0.648 4.988 4.340 -0.000 0.000 0.287 222 L C 0.116 177.028 176.870 0.070 0.000 1.022 222 L CA -0.876 54.025 54.840 0.101 0.000 0.814 222 L CB 1.086 43.142 42.059 -0.006 0.000 1.217 222 L HN 0.692 nan 8.230 nan 0.000 0.420 223 A N 5.923 128.831 122.820 0.145 0.000 2.302 223 A HA 0.726 5.046 4.320 -0.000 0.000 0.285 223 A C -2.214 175.513 177.584 0.237 0.000 1.105 223 A CA -1.288 50.838 52.037 0.148 0.000 0.816 223 A CB 0.030 19.101 19.000 0.118 0.000 1.067 223 A HN 0.498 nan 8.150 nan 0.000 0.489 224 P HA 0.126 nan 4.420 nan 0.000 0.268 224 P C 0.302 177.696 177.300 0.157 0.000 1.205 224 P CA 0.055 63.291 63.100 0.227 0.000 0.771 224 P CB 0.801 32.592 31.700 0.152 0.000 0.858 225 S N 2.199 117.974 115.700 0.124 0.000 2.633 225 S HA 0.073 4.543 4.470 -0.000 0.000 0.257 225 S C 1.014 175.713 174.600 0.165 0.000 1.265 225 S CA -0.349 57.930 58.200 0.132 0.000 0.980 225 S CB -0.098 63.163 63.200 0.101 0.000 1.017 225 S HN 0.403 nan 8.310 nan 0.000 0.577 226 F N 1.363 121.334 119.950 0.035 0.000 2.163 226 F HA 0.147 4.674 4.527 -0.000 0.000 0.297 226 F C 2.186 178.001 175.800 0.024 0.000 1.094 226 F CA 1.350 59.364 58.000 0.024 0.000 1.290 226 F CB -0.554 38.458 39.000 0.020 0.000 1.017 226 F HN 0.613 nan 8.300 nan 0.000 0.483 227 K N 0.219 120.626 120.400 0.011 0.000 2.009 227 K HA -0.191 4.129 4.320 -0.000 0.000 0.210 227 K C 1.685 178.188 176.600 -0.163 0.000 1.049 227 K CA 1.854 58.093 56.287 -0.081 0.000 0.929 227 K CB -0.529 32.041 32.500 0.117 0.000 0.714 227 K HN 0.207 nan 8.250 nan 0.000 0.440 228 D N 1.072 121.444 120.400 -0.047 0.000 2.126 228 D HA -0.188 4.452 4.640 -0.000 0.000 0.190 228 D C 1.727 177.912 176.300 -0.191 0.000 1.001 228 D CA 1.441 55.359 54.000 -0.136 0.000 0.841 228 D CB -0.251 40.557 40.800 0.013 0.000 0.949 228 D HN 0.191 nan 8.370 nan 0.000 0.446 229 K N 0.121 120.440 120.400 -0.135 0.000 2.020 229 K HA -0.147 4.173 4.320 -0.000 0.000 0.212 229 K C 2.292 178.765 176.600 -0.212 0.000 1.050 229 K CA 0.819 57.025 56.287 -0.135 0.000 0.929 229 K CB -0.435 32.025 32.500 -0.067 0.000 0.714 229 K HN 0.134 nan 8.250 nan 0.000 0.443 230 L N 1.222 122.219 121.223 -0.377 0.000 1.961 230 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 230 L C 1.930 178.693 176.870 -0.179 0.000 1.072 230 L CA 1.241 55.900 54.840 -0.303 0.000 0.749 230 L CB -0.276 41.505 42.059 -0.464 0.000 0.889 230 L HN 0.133 nan 8.230 nan 0.000 0.432 231 I N 0.189 120.600 120.570 -0.264 0.000 2.848 231 I HA -0.294 3.876 4.170 -0.000 0.000 0.271 231 I C 2.568 178.530 176.117 -0.257 0.000 1.248 231 I CA 1.543 62.662 61.300 -0.302 0.000 1.442 231 I CB -1.925 35.706 38.000 -0.615 0.000 1.110 231 I HN 0.460 nan 8.210 nan 0.000 0.479 232 S N 0.452 116.042 115.700 -0.184 0.000 2.339 232 S HA -0.166 4.303 4.470 -0.000 0.000 0.213 232 S C 2.170 176.752 174.600 -0.030 0.000 1.033 232 S CA 0.347 58.485 58.200 -0.103 0.000 0.950 232 S CB -0.488 62.673 63.200 -0.066 0.000 0.893 232 S HN 0.394 nan 8.310 nan 0.000 0.492 233 Y N 2.006 122.233 120.300 -0.122 0.000 2.241 233 Y HA -0.087 4.463 4.550 -0.000 0.000 0.286 233 Y C 1.813 177.665 175.900 -0.080 0.000 1.166 233 Y CA 1.514 59.560 58.100 -0.090 0.000 1.203 233 Y CB -0.221 38.185 38.460 -0.090 0.000 0.977 233 Y HN 0.301 nan 8.280 nan 0.000 0.529 234 I N -1.376 119.120 120.570 -0.123 0.000 2.429 234 I HA -0.128 4.042 4.170 -0.000 0.000 0.247 234 I C 1.811 177.839 176.117 -0.148 0.000 1.099 234 I CA 1.224 62.419 61.300 -0.176 0.000 1.422 234 I CB -1.655 36.286 38.000 -0.099 0.000 1.112 234 I HN 0.030 nan 8.210 nan 0.000 0.430 235 T N 1.498 115.980 114.554 -0.120 0.000 3.320 235 T HA -0.065 4.285 4.350 -0.000 0.000 0.258 235 T C 0.745 175.395 174.700 -0.084 0.000 1.176 235 T CA 0.307 62.351 62.100 -0.093 0.000 1.037 235 T CB -0.589 68.224 68.868 -0.091 0.000 0.958 235 T HN 0.298 nan 8.240 nan 0.000 0.545 236 D N 0.000 120.331 120.400 -0.115 0.000 6.856 236 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 236 D CA 0.000 53.938 54.000 -0.103 0.000 0.868 236 D CB 0.000 40.717 40.800 -0.138 0.000 0.688 236 D HN 0.000 nan 8.370 nan 0.000 0.683