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 2uwx_1_A DATA FIRST_RESID 105 DATA SEQUENCE ISEITYSDGT VIASIXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXDYLYFTTL AEAQERMYDY DATA SEQUENCE LAQRDNVSAK ELKNEATQKF YRDLAAKEIE NGGYKITTTI DQKIHSAMQS DATA SEQUENCE AVADYGYLLD DGTGRVEVGN VLMDNQTGAI LGFVGGRNYQ ENQNNHAFDT DATA SEQUENCE KRSPAXTTKP LLAYGIAIDQ GLMGSETILS NYPTNFANGN PIMYANSKGT DATA SEQUENCE GMMTLGEALN YSWNIPAYWT YRMLRENGVD VKGYMEKMGY EIPEYGIESL DATA SEQUENCE PMGGGIEVTV AQHTNGYQTL ANNGVYHQKH VISKIEAADG RVVYEYQDKP DATA SEQUENCE VQVYSKATAT IMQGLLREVL SSRVTTTFKS NLTSLNPTLA NADWIGKTGT DATA SEQUENCE TNQDENMWLM LSTPRLTLGG WIGHDDNHSL SQQAGYSNNS NYMAHLVNAI DATA SEQUENCE QQASPSIWGN ERFALDPSVV KSEVLKSTGQ KPGKVSVEGK EVEVTGSTVT DATA SEQUENCE SYWANKSGAP ATSYRFAIGG SDADYQNAWS SIVGSL 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 105 I HA 0.000 nan 4.170 nan 0.000 0.288 105 I C 0.000 176.124 176.117 0.012 0.000 1.063 105 I CA 0.000 61.305 61.300 0.008 0.000 1.566 105 I CB 0.000 38.004 38.000 0.006 0.000 1.214 106 S N 3.224 118.946 115.700 0.037 0.000 2.580 106 S HA 0.685 5.155 4.470 0.000 0.000 0.274 106 S C -0.137 174.484 174.600 0.034 0.000 1.329 106 S CA -0.313 57.922 58.200 0.058 0.000 1.036 106 S CB 0.791 64.057 63.200 0.110 0.000 0.919 106 S HN 0.772 nan 8.310 nan 0.000 0.515 107 E N 1.311 121.527 120.200 0.026 0.000 2.248 107 E HA 0.436 4.786 4.350 0.000 0.000 0.267 107 E C -1.000 175.587 176.600 -0.023 0.000 0.877 107 E CA -0.490 55.911 56.400 0.001 0.000 0.759 107 E CB 1.805 31.504 29.700 -0.003 0.000 1.182 107 E HN 0.460 nan 8.360 nan 0.000 0.418 108 I N 2.166 122.701 120.570 -0.058 0.000 2.359 108 I HA 0.277 4.447 4.170 0.000 0.000 0.294 108 I C 0.271 176.299 176.117 -0.148 0.000 0.987 108 I CA -0.442 60.793 61.300 -0.110 0.000 1.225 108 I CB 1.504 39.407 38.000 -0.161 0.000 1.366 108 I HN 0.493 nan 8.210 nan 0.000 0.466 109 T N 2.007 116.478 114.554 -0.139 0.000 2.908 109 T HA 0.537 4.887 4.350 0.000 0.000 0.290 109 T C -0.319 174.278 174.700 -0.171 0.000 1.034 109 T CA -0.655 61.361 62.100 -0.140 0.000 1.010 109 T CB 1.159 70.011 68.868 -0.026 0.000 1.068 109 T HN 0.221 nan 8.240 nan 0.000 0.481 110 Y N 1.182 121.474 120.300 -0.015 0.000 2.394 110 Y HA 0.211 4.761 4.550 0.000 0.000 0.351 110 Y C 2.558 178.450 175.900 -0.013 0.000 1.272 110 Y CA 0.382 58.470 58.100 -0.019 0.000 1.508 110 Y CB -0.112 38.339 38.460 -0.015 0.000 1.369 110 Y HN 0.874 nan 8.280 nan 0.000 0.639 111 S N 0.412 116.215 115.700 0.173 0.000 2.426 111 S HA -0.315 4.155 4.470 0.000 0.000 0.253 111 S C 1.390 176.031 174.600 0.068 0.000 1.104 111 S CA 2.209 60.460 58.200 0.085 0.000 1.158 111 S CB -0.545 62.688 63.200 0.055 0.000 1.043 111 S HN 0.878 nan 8.310 nan 0.000 0.443 112 D N -1.230 119.218 120.400 0.080 0.000 2.340 112 D HA 0.264 4.904 4.640 0.000 0.000 0.220 112 D C 1.164 177.498 176.300 0.057 0.000 1.039 112 D CA 1.004 55.034 54.000 0.049 0.000 0.866 112 D CB -0.430 40.386 40.800 0.027 0.000 0.913 112 D HN 0.553 nan 8.370 nan 0.000 0.523 113 G N -0.536 108.312 108.800 0.079 0.000 2.195 113 G HA2 -0.247 3.713 3.960 0.000 0.000 0.224 113 G HA3 -0.247 3.713 3.960 0.000 0.000 0.224 113 G C 0.437 175.381 174.900 0.073 0.000 0.990 113 G CA 0.116 45.251 45.100 0.059 0.000 0.639 113 G HN 0.429 nan 8.290 nan 0.000 0.514 114 T N 1.444 116.072 114.554 0.124 0.000 2.940 114 T HA 0.403 4.753 4.350 0.000 0.000 0.309 114 T C 0.801 175.598 174.700 0.163 0.000 1.056 114 T CA 0.155 62.351 62.100 0.160 0.000 1.137 114 T CB 2.014 71.001 68.868 0.198 0.000 0.976 114 T HN 0.458 nan 8.240 nan 0.000 0.547 115 V N 5.222 125.190 119.914 0.090 0.000 2.488 115 V HA 0.131 4.251 4.120 0.000 0.000 0.277 115 V C 1.440 177.498 176.094 -0.061 0.000 1.046 115 V CA 0.021 62.320 62.300 -0.002 0.000 0.986 115 V CB 0.592 32.418 31.823 0.005 0.000 0.989 115 V HN 0.816 nan 8.190 nan 0.000 0.475 116 I N 3.533 123.943 120.570 -0.266 0.000 2.188 116 I HA 0.176 4.346 4.170 0.000 0.000 0.237 116 I C 1.087 177.133 176.117 -0.119 0.000 1.073 116 I CA 1.489 62.570 61.300 -0.366 0.000 1.359 116 I CB 0.070 37.748 38.000 -0.537 0.000 1.083 116 I HN 0.730 nan 8.210 nan 0.000 0.412 117 A N -0.739 122.039 122.820 -0.071 0.000 2.602 117 A HA 0.660 4.980 4.320 0.000 0.000 0.290 117 A C -0.737 176.855 177.584 0.014 0.000 1.114 117 A CA -0.446 51.587 52.037 -0.006 0.000 0.683 117 A CB 1.083 20.122 19.000 0.065 0.000 1.281 117 A HN 0.007 nan 8.150 nan 0.000 0.416 118 S N -0.213 115.497 115.700 0.017 0.000 2.610 118 S HA 0.716 5.186 4.470 0.000 0.000 0.273 118 S C -0.051 174.599 174.600 0.083 0.000 1.274 118 S CA -0.197 58.021 58.200 0.030 0.000 1.023 118 S CB 0.378 63.582 63.200 0.007 0.000 0.962 118 S HN 0.481 nan 8.310 nan 0.000 0.523 338 Y N 0.765 121.048 120.300 -0.030 0.000 2.274 338 Y HA -0.082 4.468 4.550 -0.000 0.000 0.290 338 Y C 2.174 178.303 175.900 0.380 0.000 1.145 338 Y CA 0.863 59.130 58.100 0.278 0.000 1.203 338 Y CB -0.172 38.589 38.460 0.501 0.000 0.984 338 Y HN 0.164 nan 8.280 nan 0.000 0.533 339 L N -1.043 120.423 121.223 0.405 0.000 2.056 339 L HA -0.201 4.139 4.340 0.000 0.000 0.207 339 L C 2.217 179.146 176.870 0.100 0.000 1.078 339 L CA 1.696 56.690 54.840 0.257 0.000 0.749 339 L CB -1.083 40.978 42.059 0.003 0.000 0.901 339 L HN 0.306 nan 8.230 nan 0.000 0.433 340 Y N -0.652 119.571 120.300 -0.127 0.000 2.114 340 Y HA -0.280 4.270 4.550 -0.000 0.000 0.284 340 Y C 2.142 177.836 175.900 -0.344 0.000 1.143 340 Y CA 2.128 60.028 58.100 -0.334 0.000 1.135 340 Y CB -0.447 37.679 38.460 -0.556 0.000 0.980 340 Y HN 0.197 nan 8.280 nan 0.000 0.499 341 F N -0.256 119.685 119.950 -0.015 0.000 2.234 341 F HA -0.169 4.358 4.527 0.000 0.000 0.299 341 F C 2.451 178.174 175.800 -0.127 0.000 1.087 341 F CA 1.737 59.694 58.000 -0.072 0.000 1.340 341 F CB -1.094 37.946 39.000 0.066 0.000 1.031 341 F HN -0.008 nan 8.300 nan 0.000 0.500 342 T N -0.958 113.624 114.554 0.047 0.000 2.732 342 T HA -0.160 4.190 4.350 0.000 0.000 0.261 342 T C 2.273 176.798 174.700 -0.293 0.000 1.040 342 T CA 2.065 64.043 62.100 -0.204 0.000 1.145 342 T CB -0.684 67.928 68.868 -0.426 0.000 0.866 342 T HN 0.428 nan 8.240 nan 0.000 0.427 343 T N 1.357 115.768 114.554 -0.239 0.000 2.788 343 T HA -0.053 4.297 4.350 0.000 0.000 0.268 343 T C 1.981 176.521 174.700 -0.267 0.000 1.044 343 T CA 0.937 62.894 62.100 -0.238 0.000 1.139 343 T CB -0.631 68.118 68.868 -0.198 0.000 0.867 343 T HN 0.141 nan 8.240 nan 0.000 0.454 344 L N 2.075 123.083 121.223 -0.358 0.000 1.994 344 L HA 0.249 4.589 4.340 0.000 0.000 0.208 344 L C 2.923 179.664 176.870 -0.215 0.000 1.071 344 L CA 1.932 56.559 54.840 -0.356 0.000 0.745 344 L CB -1.429 40.288 42.059 -0.571 0.000 0.892 344 L HN 0.353 nan 8.230 nan 0.000 0.431 345 A N -0.862 121.860 122.820 -0.163 0.000 1.908 345 A HA -0.275 4.045 4.320 0.000 0.000 0.218 345 A C 2.269 179.769 177.584 -0.140 0.000 1.181 345 A CA 1.954 53.922 52.037 -0.116 0.000 0.627 345 A CB -0.736 18.215 19.000 -0.083 0.000 0.818 345 A HN 0.573 nan 8.150 nan 0.000 0.445 346 E N -0.023 120.072 120.200 -0.174 0.000 2.046 346 E HA 0.028 4.378 4.350 0.000 0.000 0.190 346 E C 2.073 178.575 176.600 -0.163 0.000 0.982 346 E CA 1.430 57.731 56.400 -0.166 0.000 0.800 346 E CB -0.522 29.069 29.700 -0.182 0.000 0.756 346 E HN 0.443 nan 8.360 nan 0.000 0.449 347 A N 0.556 123.278 122.820 -0.162 0.000 1.917 347 A HA -0.314 4.006 4.320 0.000 0.000 0.219 347 A C 2.153 179.651 177.584 -0.145 0.000 1.182 347 A CA 2.067 54.011 52.037 -0.154 0.000 0.633 347 A CB -0.723 18.187 19.000 -0.150 0.000 0.819 347 A HN 0.404 nan 8.150 nan 0.000 0.448 348 Q N -0.808 118.916 119.800 -0.127 0.000 2.119 348 Q HA -0.183 4.157 4.340 0.000 0.000 0.201 348 Q C 1.999 177.972 176.000 -0.045 0.000 0.972 348 Q CA 1.557 57.308 55.803 -0.087 0.000 0.847 348 Q CB -0.162 28.527 28.738 -0.081 0.000 0.903 348 Q HN 0.788 nan 8.270 nan 0.000 0.433 349 E N 0.079 120.232 120.200 -0.080 0.000 2.072 349 E HA -0.137 4.213 4.350 0.000 0.000 0.191 349 E C 2.078 178.661 176.600 -0.030 0.000 0.985 349 E CA 0.481 56.849 56.400 -0.054 0.000 0.801 349 E CB 0.128 29.768 29.700 -0.100 0.000 0.750 349 E HN 0.169 nan 8.360 nan 0.000 0.452 350 R N 0.365 120.774 120.500 -0.151 0.000 2.081 350 R HA -0.109 4.231 4.340 0.000 0.000 0.235 350 R C 2.197 178.471 176.300 -0.044 0.000 1.131 350 R CA 1.042 57.002 56.100 -0.232 0.000 0.960 350 R CB -0.726 29.269 30.300 -0.508 0.000 0.856 350 R HN 0.217 nan 8.270 nan 0.000 0.436 351 M N -0.004 119.576 119.600 -0.034 0.000 2.117 351 M HA -0.185 4.295 4.480 0.000 0.000 0.262 351 M C 2.031 178.410 176.300 0.132 0.000 1.065 351 M CA 1.457 56.771 55.300 0.023 0.000 1.114 351 M CB -0.715 31.831 32.600 -0.090 0.000 1.361 351 M HN 0.182 nan 8.290 nan 0.000 0.408 352 Y N 0.820 121.118 120.300 -0.002 0.000 2.081 352 Y HA -0.320 4.230 4.550 0.000 0.000 0.280 352 Y C 1.823 177.731 175.900 0.014 0.000 1.163 352 Y CA 2.424 60.539 58.100 0.025 0.000 1.135 352 Y CB -0.515 37.946 38.460 0.001 0.000 0.970 352 Y HN 0.332 nan 8.280 nan 0.000 0.498 353 D N -0.812 119.619 120.400 0.052 0.000 2.117 353 D HA -0.253 4.387 4.640 0.000 0.000 0.197 353 D C 1.964 178.232 176.300 -0.054 0.000 0.987 353 D CA 1.872 55.842 54.000 -0.050 0.000 0.829 353 D CB -0.934 39.900 40.800 0.057 0.000 0.961 353 D HN 0.582 nan 8.370 nan 0.000 0.460 354 Y N 1.594 121.853 120.300 -0.067 0.000 2.145 354 Y HA -0.169 4.381 4.550 0.000 0.000 0.286 354 Y C 2.296 178.164 175.900 -0.054 0.000 1.145 354 Y CA 1.282 59.360 58.100 -0.037 0.000 1.148 354 Y CB -0.338 38.121 38.460 -0.001 0.000 0.981 354 Y HN -0.131 nan 8.280 nan 0.000 0.507 355 L N 0.131 121.193 121.223 -0.269 0.000 2.017 355 L HA -0.232 4.108 4.340 0.000 0.000 0.208 355 L C 2.872 179.559 176.870 -0.306 0.000 1.073 355 L CA 1.244 55.930 54.840 -0.256 0.000 0.745 355 L CB -1.035 41.069 42.059 0.074 0.000 0.894 355 L HN 0.381 nan 8.230 nan 0.000 0.432 356 A N -0.358 122.152 122.820 -0.516 0.000 1.902 356 A HA -0.285 4.035 4.320 0.000 0.000 0.217 356 A C 2.279 179.581 177.584 -0.469 0.000 1.181 356 A CA 1.909 53.464 52.037 -0.803 0.000 0.623 356 A CB -0.614 17.849 19.000 -0.895 0.000 0.818 356 A HN 0.516 nan 8.150 nan 0.000 0.443 357 Q N -0.437 119.151 119.800 -0.353 0.000 2.050 357 Q HA -0.213 4.127 4.340 0.000 0.000 0.202 357 Q C 2.330 178.188 176.000 -0.237 0.000 0.980 357 Q CA 1.694 57.354 55.803 -0.239 0.000 0.840 357 Q CB -0.251 28.390 28.738 -0.162 0.000 0.898 357 Q HN 0.641 nan 8.270 nan 0.000 0.424 358 R N 0.098 120.387 120.500 -0.351 0.000 2.096 358 R HA -0.176 4.164 4.340 0.000 0.000 0.240 358 R C 0.797 176.997 176.300 -0.167 0.000 1.139 358 R CA 2.005 57.917 56.100 -0.314 0.000 0.952 358 R CB -0.220 29.753 30.300 -0.544 0.000 0.854 358 R HN 0.338 nan 8.270 nan 0.000 0.436 359 D N 0.312 120.625 120.400 -0.145 0.000 2.363 359 D HA -0.019 4.621 4.640 0.000 0.000 0.226 359 D C -0.301 175.956 176.300 -0.072 0.000 1.020 359 D CA 0.514 54.485 54.000 -0.049 0.000 0.892 359 D CB -0.319 40.523 40.800 0.070 0.000 0.900 359 D HN 0.391 nan 8.370 nan 0.000 0.531 360 N N -1.222 117.409 118.700 -0.116 0.000 2.747 360 N HA -0.167 4.573 4.740 0.000 0.000 0.249 360 N C -0.848 174.598 175.510 -0.107 0.000 1.107 360 N CA 0.008 53.001 53.050 -0.097 0.000 0.707 360 N CB -1.288 37.165 38.487 -0.056 0.000 1.054 360 N HN 0.001 nan 8.380 nan 0.000 0.555 361 V N 1.054 120.863 119.914 -0.176 0.000 2.446 361 V HA 0.150 4.270 4.120 0.000 0.000 0.276 361 V C 1.204 177.207 176.094 -0.152 0.000 1.030 361 V CA -0.053 62.135 62.300 -0.187 0.000 1.033 361 V CB 0.909 32.515 31.823 -0.362 0.000 0.993 361 V HN 0.439 nan 8.190 nan 0.000 0.477 362 S N 4.809 120.452 115.700 -0.094 0.000 2.600 362 S HA 0.414 4.884 4.470 0.000 0.000 0.265 362 S C 1.493 176.053 174.600 -0.067 0.000 1.325 362 S CA -0.027 58.131 58.200 -0.070 0.000 1.002 362 S CB 1.359 64.534 63.200 -0.043 0.000 0.921 362 S HN 1.037 nan 8.310 nan 0.000 0.554 363 A N 2.386 125.177 122.820 -0.048 0.000 1.892 363 A HA -0.052 4.268 4.320 0.000 0.000 0.218 363 A C 2.454 180.029 177.584 -0.015 0.000 1.188 363 A CA 2.710 54.729 52.037 -0.029 0.000 0.631 363 A CB -1.988 17.002 19.000 -0.017 0.000 0.822 363 A HN 1.293 nan 8.150 nan 0.000 0.447 364 K N 0.074 120.467 120.400 -0.013 0.000 1.991 364 K HA -0.217 4.104 4.320 0.000 0.000 0.212 364 K C 1.778 178.379 176.600 0.001 0.000 1.049 364 K CA 1.987 58.272 56.287 -0.003 0.000 0.932 364 K CB -1.176 31.321 32.500 -0.004 0.000 0.717 364 K HN 0.780 nan 8.250 nan 0.000 0.441 365 E N 0.503 120.698 120.200 -0.008 0.000 2.118 365 E HA -0.092 4.258 4.350 0.000 0.000 0.195 365 E C 2.146 178.753 176.600 0.011 0.000 0.992 365 E CA 1.086 57.486 56.400 0.000 0.000 0.804 365 E CB -0.282 29.410 29.700 -0.014 0.000 0.741 365 E HN 0.423 nan 8.360 nan 0.000 0.458 366 L N 0.958 122.174 121.223 -0.012 0.000 2.187 366 L HA -0.199 4.141 4.340 0.000 0.000 0.213 366 L C 2.092 179.000 176.870 0.063 0.000 1.100 366 L CA 1.183 56.031 54.840 0.014 0.000 0.765 366 L CB -0.202 41.842 42.059 -0.025 0.000 0.904 366 L HN 0.108 nan 8.230 nan 0.000 0.437 367 K N -0.234 120.192 120.400 0.044 0.000 2.360 367 K HA -0.152 4.168 4.320 0.000 0.000 0.201 367 K C 0.708 177.341 176.600 0.055 0.000 1.046 367 K CA 0.241 56.557 56.287 0.048 0.000 0.945 367 K CB -0.315 32.204 32.500 0.031 0.000 0.750 367 K HN 0.242 nan 8.250 nan 0.000 0.464 368 N N 1.359 120.096 118.700 0.061 0.000 2.452 368 N HA -0.053 4.687 4.740 0.000 0.000 0.266 368 N C 0.429 175.991 175.510 0.088 0.000 1.175 368 N CA 0.012 53.100 53.050 0.064 0.000 0.945 368 N CB 0.898 39.422 38.487 0.061 0.000 1.063 368 N HN -0.022 nan 8.380 nan 0.000 0.472 369 E N 2.674 122.918 120.200 0.072 0.000 2.110 369 E HA -0.179 4.171 4.350 0.000 0.000 0.193 369 E C 1.607 178.266 176.600 0.098 0.000 0.988 369 E CA 1.608 58.055 56.400 0.078 0.000 0.804 369 E CB -0.019 29.712 29.700 0.053 0.000 0.745 369 E HN 0.764 nan 8.360 nan 0.000 0.458 370 A N -0.109 122.766 122.820 0.091 0.000 1.898 370 A HA -0.180 4.140 4.320 0.000 0.000 0.216 370 A C 2.362 180.047 177.584 0.167 0.000 1.181 370 A CA 1.938 54.037 52.037 0.103 0.000 0.620 370 A CB -0.907 18.133 19.000 0.067 0.000 0.819 370 A HN 0.245 nan 8.150 nan 0.000 0.442 371 T N 0.347 115.008 114.554 0.179 0.000 2.708 371 T HA -0.192 4.158 4.350 0.000 0.000 0.266 371 T C 2.057 177.009 174.700 0.419 0.000 1.037 371 T CA 1.776 64.050 62.100 0.290 0.000 1.146 371 T CB -0.321 68.678 68.868 0.219 0.000 0.865 371 T HN 0.629 nan 8.240 nan 0.000 0.435 372 Q N 0.592 120.581 119.800 0.315 0.000 2.096 372 Q HA -0.117 4.223 4.340 0.000 0.000 0.204 372 Q C 2.420 178.617 176.000 0.328 0.000 0.982 372 Q CA 1.167 57.198 55.803 0.381 0.000 0.850 372 Q CB -0.194 28.688 28.738 0.240 0.000 0.901 372 Q HN 0.442 nan 8.270 nan 0.000 0.422 373 K N 0.543 121.072 120.400 0.215 0.000 2.026 373 K HA -0.181 4.139 4.320 0.000 0.000 0.208 373 K C 1.975 178.656 176.600 0.136 0.000 1.048 373 K CA 1.116 57.487 56.287 0.139 0.000 0.929 373 K CB -0.189 32.375 32.500 0.107 0.000 0.713 373 K HN 0.127 nan 8.250 nan 0.000 0.439 374 F N 0.862 120.842 119.950 0.051 0.000 2.095 374 F HA -0.250 4.277 4.527 0.000 0.000 0.298 374 F C 1.705 177.428 175.800 -0.129 0.000 1.104 374 F CA 1.567 59.531 58.000 -0.060 0.000 1.232 374 F CB -0.517 38.409 39.000 -0.122 0.000 0.987 374 F HN 0.048 nan 8.300 nan 0.000 0.475 375 Y N 0.765 121.062 120.300 -0.004 0.000 2.224 375 Y HA -0.153 4.397 4.550 0.000 0.000 0.289 375 Y C 2.625 178.585 175.900 0.100 0.000 1.146 375 Y CA 1.719 59.792 58.100 -0.044 0.000 1.182 375 Y CB -0.532 37.931 38.460 0.004 0.000 0.983 375 Y HN -0.015 nan 8.280 nan 0.000 0.524 376 R N -0.190 120.470 120.500 0.267 0.000 2.070 376 R HA -0.213 4.127 4.340 0.000 0.000 0.233 376 R C 1.835 178.116 176.300 -0.031 0.000 1.137 376 R CA 1.954 58.108 56.100 0.091 0.000 0.945 376 R CB -0.780 29.504 30.300 -0.027 0.000 0.845 376 R HN 0.374 nan 8.270 nan 0.000 0.430 377 D N 0.557 120.892 120.400 -0.109 0.000 2.144 377 D HA -0.159 4.481 4.640 0.000 0.000 0.199 377 D C 1.908 178.070 176.300 -0.230 0.000 0.984 377 D CA 0.574 54.486 54.000 -0.147 0.000 0.834 377 D CB 0.054 40.772 40.800 -0.136 0.000 0.955 377 D HN 0.009 nan 8.370 nan 0.000 0.465 378 L N 0.327 121.283 121.223 -0.445 0.000 2.042 378 L HA -0.030 4.310 4.340 0.000 0.000 0.210 378 L C 2.134 178.896 176.870 -0.180 0.000 1.076 378 L CA 2.076 56.645 54.840 -0.451 0.000 0.749 378 L CB -0.857 40.715 42.059 -0.812 0.000 0.893 378 L HN 0.117 nan 8.230 nan 0.000 0.432 379 A N -0.697 122.067 122.820 -0.094 0.000 1.898 379 A HA -0.040 4.280 4.320 0.000 0.000 0.216 379 A C 2.456 180.009 177.584 -0.051 0.000 1.181 379 A CA 1.591 53.614 52.037 -0.023 0.000 0.620 379 A CB -1.142 17.904 19.000 0.077 0.000 0.819 379 A HN 0.551 nan 8.150 nan 0.000 0.442 380 A N -0.195 122.595 122.820 -0.051 0.000 1.883 380 A HA -0.195 4.125 4.320 0.000 0.000 0.217 380 A C 2.069 179.636 177.584 -0.029 0.000 1.186 380 A CA 2.288 54.300 52.037 -0.042 0.000 0.624 380 A CB -0.411 18.570 19.000 -0.031 0.000 0.822 380 A HN 0.411 nan 8.150 nan 0.000 0.444 381 K N -0.284 120.094 120.400 -0.037 0.000 2.148 381 K HA -0.031 4.289 4.320 0.000 0.000 0.204 381 K C 2.013 178.627 176.600 0.024 0.000 1.050 381 K CA 1.056 57.337 56.287 -0.011 0.000 0.942 381 K CB -0.077 32.406 32.500 -0.027 0.000 0.724 381 K HN 0.397 nan 8.250 nan 0.000 0.446 382 E N 0.398 120.609 120.200 0.019 0.000 2.077 382 E HA -0.141 4.209 4.350 0.000 0.000 0.193 382 E C 1.956 178.653 176.600 0.161 0.000 0.989 382 E CA 1.090 57.552 56.400 0.103 0.000 0.800 382 E CB -0.088 29.633 29.700 0.035 0.000 0.746 382 E HN 0.324 nan 8.360 nan 0.000 0.452 383 I N 0.742 121.327 120.570 0.025 0.000 2.202 383 I HA -0.225 3.945 4.170 0.000 0.000 0.242 383 I C 2.278 178.449 176.117 0.090 0.000 1.091 383 I CA 0.948 62.278 61.300 0.049 0.000 1.368 383 I CB -0.233 37.734 38.000 -0.055 0.000 1.058 383 I HN 0.052 nan 8.210 nan 0.000 0.410 384 E N 0.821 121.053 120.200 0.053 0.000 2.130 384 E HA -0.240 4.111 4.350 0.000 0.000 0.196 384 E C 1.208 177.845 176.600 0.063 0.000 0.998 384 E CA 1.620 58.051 56.400 0.053 0.000 0.806 384 E CB -0.150 29.574 29.700 0.039 0.000 0.738 384 E HN 0.609 nan 8.360 nan 0.000 0.459 385 N N -1.761 116.986 118.700 0.079 0.000 2.171 385 N HA 0.078 4.818 4.740 0.000 0.000 0.212 385 N C 1.025 176.574 175.510 0.066 0.000 1.184 385 N CA 0.152 53.240 53.050 0.063 0.000 0.888 385 N CB 1.348 39.868 38.487 0.055 0.000 1.038 385 N HN 0.027 nan 8.380 nan 0.000 0.517 386 G N -0.124 108.746 108.800 0.117 0.000 3.159 386 G HA2 0.257 4.217 3.960 0.000 0.000 0.232 386 G HA3 0.257 4.217 3.960 0.000 0.000 0.232 386 G C 0.941 175.758 174.900 -0.140 0.000 1.116 386 G CA 0.074 45.212 45.100 0.063 0.000 0.767 386 G HN 0.233 nan 8.290 nan 0.000 0.547 387 G N -0.048 108.728 108.800 -0.040 0.000 2.341 387 G HA2 -0.330 3.630 3.960 0.000 0.000 0.292 387 G HA3 -0.330 3.630 3.960 0.000 0.000 0.292 387 G C 0.124 174.922 174.900 -0.170 0.000 1.021 387 G CA 0.201 45.246 45.100 -0.092 0.000 0.905 387 G HN 0.464 nan 8.290 nan 0.000 0.508 388 Y N -0.701 119.590 120.300 -0.015 0.000 2.314 388 Y HA 0.463 5.013 4.550 0.000 0.000 0.334 388 Y C 1.059 176.942 175.900 -0.028 0.000 1.266 388 Y CA -0.052 58.032 58.100 -0.026 0.000 1.391 388 Y CB 0.883 39.323 38.460 -0.032 0.000 1.306 388 Y HN 0.069 nan 8.280 nan 0.000 0.558 389 K N 3.311 123.787 120.400 0.127 0.000 2.367 389 K HA 0.441 4.761 4.320 0.000 0.000 0.263 389 K C -1.594 175.042 176.600 0.059 0.000 1.000 389 K CA -0.380 55.944 56.287 0.062 0.000 0.891 389 K CB 0.368 32.885 32.500 0.028 0.000 1.117 389 K HN 0.650 nan 8.250 nan 0.000 0.443 390 I N 3.789 124.376 120.570 0.028 0.000 2.297 390 I HA 0.107 4.277 4.170 0.000 0.000 0.291 390 I C -0.021 176.092 176.117 -0.006 0.000 1.033 390 I CA -0.380 60.924 61.300 0.006 0.000 1.253 390 I CB 1.625 39.604 38.000 -0.035 0.000 1.396 390 I HN 0.411 nan 8.210 nan 0.000 0.476 391 T N 4.481 119.046 114.554 0.018 0.000 2.727 391 T HA 0.250 4.600 4.350 0.000 0.000 0.298 391 T C 0.536 175.251 174.700 0.024 0.000 0.942 391 T CA -0.588 61.523 62.100 0.018 0.000 0.997 391 T CB 0.471 69.358 68.868 0.032 0.000 0.917 391 T HN 0.712 nan 8.240 nan 0.000 0.487 392 T N -0.325 114.227 114.554 -0.004 0.000 2.847 392 T HA 0.286 4.636 4.350 0.000 0.000 0.279 392 T C 1.539 176.251 174.700 0.021 0.000 0.984 392 T CA -0.517 61.582 62.100 -0.001 0.000 0.988 392 T CB 0.937 69.779 68.868 -0.045 0.000 1.040 392 T HN 0.497 nan 8.240 nan 0.000 0.528 393 T N -0.743 113.813 114.554 0.003 0.000 3.129 393 T HA 0.240 4.590 4.350 0.000 0.000 0.251 393 T C 0.873 175.583 174.700 0.018 0.000 1.117 393 T CA -0.413 61.670 62.100 -0.028 0.000 1.034 393 T CB -0.365 68.412 68.868 -0.152 0.000 0.968 393 T HN 0.529 nan 8.240 nan 0.000 0.526 394 I N 3.131 123.744 120.570 0.073 0.000 2.556 394 I HA 0.198 4.368 4.170 0.000 0.000 0.284 394 I C 0.277 176.506 176.117 0.186 0.000 1.114 394 I CA -0.459 60.923 61.300 0.136 0.000 1.418 394 I CB 0.367 38.444 38.000 0.129 0.000 1.394 394 I HN 0.254 nan 8.210 nan 0.000 0.552 395 D N 6.774 127.232 120.400 0.096 0.000 2.347 395 D HA 0.014 4.654 4.640 0.000 0.000 0.235 395 D C 0.857 177.092 176.300 -0.108 0.000 1.149 395 D CA -0.294 53.701 54.000 -0.007 0.000 0.850 395 D CB 1.349 42.130 40.800 -0.032 0.000 1.061 395 D HN 0.479 nan 8.370 nan 0.000 0.487 396 Q N 4.526 124.049 119.800 -0.462 0.000 2.030 396 Q HA -0.205 4.136 4.340 0.000 0.000 0.204 396 Q C 1.139 176.943 176.000 -0.328 0.000 0.986 396 Q CA 1.480 56.743 55.803 -0.900 0.000 0.843 396 Q CB 0.194 28.053 28.738 -1.463 0.000 0.904 396 Q HN 0.531 nan 8.270 nan 0.000 0.420 397 K N -0.051 120.213 120.400 -0.226 0.000 2.057 397 K HA -0.087 4.233 4.320 0.000 0.000 0.207 397 K C 2.336 178.900 176.600 -0.059 0.000 1.049 397 K CA 1.349 57.566 56.287 -0.116 0.000 0.931 397 K CB -0.154 32.291 32.500 -0.093 0.000 0.714 397 K HN 0.283 nan 8.250 nan 0.000 0.440 398 I N 0.193 120.733 120.570 -0.049 0.000 2.252 398 I HA -0.287 3.883 4.170 0.000 0.000 0.245 398 I C 2.702 178.831 176.117 0.020 0.000 1.102 398 I CA 1.170 62.460 61.300 -0.017 0.000 1.385 398 I CB -0.396 37.583 38.000 -0.035 0.000 1.064 398 I HN 0.328 nan 8.210 nan 0.000 0.414 399 H N 0.784 119.825 119.070 -0.048 0.000 2.363 399 H HA -0.097 4.459 4.556 0.000 0.000 0.301 399 H C 2.355 177.665 175.328 -0.031 0.000 1.074 399 H CA 1.719 57.744 56.048 -0.038 0.000 1.354 399 H CB 0.310 30.067 29.762 -0.009 0.000 1.397 399 H HN 0.190 nan 8.280 nan 0.000 0.516 400 S N 0.812 116.522 115.700 0.016 0.000 2.365 400 S HA -0.193 4.277 4.470 0.000 0.000 0.225 400 S C 2.473 177.045 174.600 -0.045 0.000 1.039 400 S CA 1.193 59.380 58.200 -0.021 0.000 1.033 400 S CB -0.560 62.641 63.200 0.002 0.000 0.887 400 S HN 0.618 nan 8.310 nan 0.000 0.447 401 A N 1.445 124.251 122.820 -0.024 0.000 1.940 401 A HA -0.124 4.196 4.320 0.000 0.000 0.219 401 A C 2.147 179.732 177.584 0.003 0.000 1.176 401 A CA 1.742 53.782 52.037 0.006 0.000 0.631 401 A CB -0.680 18.334 19.000 0.024 0.000 0.814 401 A HN 0.526 nan 8.150 nan 0.000 0.446 402 M N -1.036 118.534 119.600 -0.050 0.000 2.254 402 M HA -0.146 4.334 4.480 0.000 0.000 0.265 402 M C 2.211 178.470 176.300 -0.068 0.000 1.066 402 M CA 1.003 56.271 55.300 -0.054 0.000 1.123 402 M CB -0.279 32.267 32.600 -0.089 0.000 1.388 402 M HN 0.312 nan 8.290 nan 0.000 0.425 403 Q N 0.132 119.845 119.800 -0.146 0.000 2.079 403 Q HA -0.043 4.297 4.340 0.000 0.000 0.200 403 Q C 2.232 178.236 176.000 0.006 0.000 0.974 403 Q CA 1.554 57.311 55.803 -0.077 0.000 0.840 403 Q CB -0.769 27.911 28.738 -0.097 0.000 0.898 403 Q HN 0.444 nan 8.270 nan 0.000 0.430 404 S N 1.389 117.092 115.700 0.006 0.000 2.382 404 S HA -0.098 4.372 4.470 0.000 0.000 0.228 404 S C 2.018 176.636 174.600 0.030 0.000 1.027 404 S CA 0.999 59.207 58.200 0.014 0.000 0.991 404 S CB -0.276 62.935 63.200 0.018 0.000 0.823 404 S HN 0.510 nan 8.310 nan 0.000 0.469 405 A N 0.830 123.709 122.820 0.098 0.000 1.902 405 A HA -0.042 4.278 4.320 0.000 0.000 0.217 405 A C 2.340 180.069 177.584 0.241 0.000 1.181 405 A CA 1.561 53.734 52.037 0.226 0.000 0.623 405 A CB -0.941 18.179 19.000 0.201 0.000 0.818 405 A HN 0.357 nan 8.150 nan 0.000 0.443 406 V N -0.480 119.560 119.914 0.210 0.000 2.548 406 V HA -0.060 4.060 4.120 0.000 0.000 0.249 406 V C 2.809 178.984 176.094 0.134 0.000 1.055 406 V CA 1.832 64.288 62.300 0.261 0.000 1.065 406 V CB -0.575 31.398 31.823 0.249 0.000 0.681 406 V HN 0.604 nan 8.190 nan 0.000 0.462 407 A N -0.158 122.706 122.820 0.073 0.000 1.865 407 A HA -0.237 4.083 4.320 0.000 0.000 0.217 407 A C 1.930 179.493 177.584 -0.034 0.000 1.191 407 A CA 2.216 54.269 52.037 0.027 0.000 0.623 407 A CB -0.675 18.330 19.000 0.009 0.000 0.826 407 A HN 0.596 nan 8.150 nan 0.000 0.444 408 D N -2.211 118.092 120.400 -0.162 0.000 2.194 408 D HA -0.007 4.633 4.640 0.000 0.000 0.204 408 D C 0.936 176.965 176.300 -0.452 0.000 0.964 408 D CA 1.156 54.901 54.000 -0.425 0.000 0.846 408 D CB -0.126 40.173 40.800 -0.834 0.000 0.962 408 D HN 0.614 nan 8.370 nan 0.000 0.490 409 Y N -0.577 119.780 120.300 0.095 0.000 2.453 409 Y HA 0.343 4.893 4.550 -0.000 0.000 0.247 409 Y C 2.241 178.110 175.900 -0.051 0.000 1.124 409 Y CA -0.347 57.716 58.100 -0.061 0.000 1.243 409 Y CB -0.069 38.263 38.460 -0.214 0.000 1.213 409 Y HN -0.102 nan 8.280 nan 0.000 0.523 410 G N 0.652 109.544 108.800 0.153 0.000 2.475 410 G HA2 -0.377 3.583 3.960 0.000 0.000 0.220 410 G HA3 -0.377 3.583 3.960 0.000 0.000 0.220 410 G C 1.516 176.374 174.900 -0.070 0.000 1.125 410 G CA 1.523 46.614 45.100 -0.014 0.000 0.755 410 G HN 0.639 nan 8.290 nan 0.000 0.565 411 Y N 0.372 120.653 120.300 -0.032 0.000 2.333 411 Y HA 0.120 4.670 4.550 0.000 0.000 0.290 411 Y C 2.169 178.048 175.900 -0.034 0.000 1.144 411 Y CA 0.576 58.654 58.100 -0.038 0.000 1.228 411 Y CB -0.457 37.986 38.460 -0.029 0.000 0.985 411 Y HN 0.115 nan 8.280 nan 0.000 0.542 412 L N 0.307 121.066 121.223 -0.773 0.000 2.353 412 L HA -0.157 4.183 4.340 0.000 0.000 0.220 412 L C 2.146 178.859 176.870 -0.261 0.000 1.133 412 L CA 0.822 55.332 54.840 -0.550 0.000 0.798 412 L CB -0.412 41.361 42.059 -0.477 0.000 0.922 412 L HN 0.381 nan 8.230 nan 0.000 0.445 413 L N -1.233 119.838 121.223 -0.253 0.000 2.240 413 L HA -0.053 4.287 4.340 0.000 0.000 0.211 413 L C 0.308 177.070 176.870 -0.180 0.000 1.106 413 L CA 0.234 54.921 54.840 -0.255 0.000 0.793 413 L CB -0.383 41.441 42.059 -0.391 0.000 0.927 413 L HN 0.156 nan 8.230 nan 0.000 0.446 414 D N 1.788 122.122 120.400 -0.110 0.000 2.389 414 D HA -0.012 4.628 4.640 0.000 0.000 0.263 414 D C 0.344 176.629 176.300 -0.024 0.000 1.255 414 D CA 0.321 54.298 54.000 -0.039 0.000 0.914 414 D CB 0.889 41.704 40.800 0.025 0.000 1.116 414 D HN 0.293 nan 8.370 nan 0.000 0.502 415 D N 0.860 121.247 120.400 -0.022 0.000 2.440 415 D HA 0.162 4.802 4.640 0.000 0.000 0.216 415 D C 1.284 177.593 176.300 0.015 0.000 1.150 415 D CA -0.444 53.548 54.000 -0.013 0.000 0.832 415 D CB 0.245 41.023 40.800 -0.036 0.000 0.992 415 D HN 0.497 nan 8.370 nan 0.000 0.502 416 G N 0.669 109.488 108.800 0.032 0.000 2.141 416 G HA2 -0.277 3.683 3.960 0.000 0.000 0.231 416 G HA3 -0.277 3.683 3.960 0.000 0.000 0.231 416 G C 0.744 175.674 174.900 0.050 0.000 0.984 416 G CA 0.508 45.629 45.100 0.034 0.000 0.660 416 G HN 0.671 nan 8.290 nan 0.000 0.525 417 T N -1.713 112.895 114.554 0.091 0.000 3.248 417 T HA 0.621 4.971 4.350 0.000 0.000 0.271 417 T C 1.395 176.191 174.700 0.160 0.000 1.005 417 T CA 0.965 63.150 62.100 0.141 0.000 0.902 417 T CB 0.693 69.692 68.868 0.218 0.000 1.102 417 T HN 2.312 nan 8.240 nan 0.000 0.548 418 G N 1.772 110.637 108.800 0.110 0.000 2.757 418 G HA2 -0.184 3.776 3.960 0.000 0.000 0.638 418 G HA3 -0.184 3.776 3.960 0.000 0.000 0.638 418 G C -0.506 174.504 174.900 0.184 0.000 1.344 418 G CA -0.788 44.374 45.100 0.104 0.000 0.855 418 G HN 0.739 nan 8.290 nan 0.000 0.537 419 R N -0.600 119.987 120.500 0.144 0.000 2.480 419 R HA 0.359 4.699 4.340 0.000 0.000 0.303 419 R C 0.336 176.721 176.300 0.141 0.000 0.985 419 R CA -0.112 56.055 56.100 0.111 0.000 1.051 419 R CB 0.132 30.481 30.300 0.083 0.000 0.935 419 R HN 0.567 nan 8.270 nan 0.000 0.410 420 V N 5.427 125.318 119.914 -0.038 0.000 2.406 420 V HA 0.145 4.265 4.120 0.000 0.000 0.272 420 V C 0.377 176.283 176.094 -0.313 0.000 1.043 420 V CA -0.402 61.722 62.300 -0.294 0.000 0.915 420 V CB 1.229 32.824 31.823 -0.381 0.000 0.988 420 V HN 0.785 nan 8.190 nan 0.000 0.466 421 E N 2.451 122.425 120.200 -0.376 0.000 2.342 421 E HA 0.619 4.969 4.350 0.000 0.000 0.257 421 E C -0.700 175.560 176.600 -0.566 0.000 1.150 421 E CA -0.212 55.948 56.400 -0.400 0.000 0.926 421 E CB 2.207 31.679 29.700 -0.380 0.000 1.074 421 E HN 0.427 nan 8.360 nan 0.000 0.449 422 V N -0.296 119.395 119.914 -0.372 0.000 3.000 422 V HA 0.715 4.835 4.120 0.000 0.000 0.300 422 V C -0.965 175.199 176.094 0.116 0.000 1.251 422 V CA -0.154 62.010 62.300 -0.227 0.000 0.972 422 V CB 2.088 33.680 31.823 -0.384 0.000 1.065 422 V HN 0.652 nan 8.190 nan 0.000 0.431 423 G N 4.058 113.037 108.800 0.298 0.000 2.620 423 G HA2 0.720 4.681 3.960 0.000 0.000 0.301 423 G HA3 0.720 4.681 3.960 0.000 0.000 0.301 423 G C -1.631 173.384 174.900 0.191 0.000 1.347 423 G CA -0.696 44.550 45.100 0.243 0.000 0.971 423 G HN 0.731 nan 8.290 nan 0.000 0.488 424 N N -0.274 118.544 118.700 0.196 0.000 2.277 424 N HA 0.580 5.320 4.740 0.000 0.000 0.286 424 N C -1.548 174.077 175.510 0.192 0.000 1.140 424 N CA -0.419 52.747 53.050 0.193 0.000 0.799 424 N CB 2.979 41.599 38.487 0.221 0.000 1.596 424 N HN 0.292 nan 8.380 nan 0.000 0.473 425 V N 1.668 121.673 119.914 0.151 0.000 2.638 425 V HA 0.431 4.551 4.120 0.000 0.000 0.306 425 V C -0.806 175.376 176.094 0.146 0.000 1.052 425 V CA -0.757 61.620 62.300 0.129 0.000 0.885 425 V CB 2.344 34.139 31.823 -0.046 0.000 0.999 425 V HN 0.508 nan 8.190 nan 0.000 0.424 426 L N 5.539 126.856 121.223 0.157 0.000 2.305 426 L HA 0.748 5.088 4.340 0.000 0.000 0.284 426 L C -0.533 176.369 176.870 0.054 0.000 1.013 426 L CA 0.030 54.934 54.840 0.106 0.000 0.819 426 L CB 1.261 43.364 42.059 0.072 0.000 1.227 426 L HN 0.802 nan 8.230 nan 0.000 0.417 427 M N 3.987 123.608 119.600 0.035 0.000 2.393 427 M HA 0.363 4.843 4.480 0.000 0.000 0.316 427 M C -1.164 175.124 176.300 -0.021 0.000 1.087 427 M CA -0.695 54.608 55.300 0.005 0.000 0.937 427 M CB 1.621 34.245 32.600 0.039 0.000 1.668 427 M HN 0.626 nan 8.290 nan 0.000 0.438 428 D N 2.749 123.114 120.400 -0.060 0.000 2.343 428 D HA 0.069 4.709 4.640 0.000 0.000 0.255 428 D C 0.222 176.514 176.300 -0.013 0.000 1.187 428 D CA 0.232 54.194 54.000 -0.062 0.000 0.875 428 D CB 0.792 41.533 40.800 -0.097 0.000 1.136 428 D HN 0.623 nan 8.370 nan 0.000 0.469 429 N N 2.783 121.498 118.700 0.025 0.000 2.381 429 N HA -0.131 4.609 4.740 0.000 0.000 0.182 429 N C 1.013 176.589 175.510 0.109 0.000 1.025 429 N CA 0.849 53.955 53.050 0.094 0.000 0.888 429 N CB 0.181 38.746 38.487 0.130 0.000 0.965 429 N HN 0.519 nan 8.380 nan 0.000 0.438 430 Q N -1.293 118.518 119.800 0.018 0.000 2.356 430 Q HA 0.125 4.465 4.340 0.000 0.000 0.205 430 Q C 1.450 177.229 176.000 -0.368 0.000 0.901 430 Q CA 0.657 56.442 55.803 -0.030 0.000 0.938 430 Q CB 0.508 29.238 28.738 -0.014 0.000 1.081 430 Q HN 0.482 nan 8.270 nan 0.000 0.517 431 T N -6.318 108.066 114.554 -0.285 0.000 2.975 431 T HA 0.350 4.700 4.350 0.000 0.000 0.261 431 T C 1.510 176.155 174.700 -0.091 0.000 0.984 431 T CA 0.363 62.272 62.100 -0.319 0.000 0.911 431 T CB 0.634 69.421 68.868 -0.135 0.000 1.127 431 T HN 0.220 nan 8.240 nan 0.000 0.514 432 G N 1.910 110.691 108.800 -0.031 0.000 2.189 432 G HA2 -0.122 3.838 3.960 0.000 0.000 0.267 432 G HA3 -0.122 3.838 3.960 0.000 0.000 0.267 432 G C 0.427 175.196 174.900 -0.220 0.000 0.975 432 G CA 0.109 45.207 45.100 -0.002 0.000 0.644 432 G HN 1.345 nan 8.290 nan 0.000 0.537 433 A N -0.133 122.467 122.820 -0.367 0.000 2.462 433 A HA 0.625 4.946 4.320 0.000 0.000 0.243 433 A C 0.510 177.905 177.584 -0.314 0.000 1.076 433 A CA 0.116 51.759 52.037 -0.657 0.000 0.773 433 A CB 0.259 19.004 19.000 -0.425 0.000 1.010 433 A HN 0.769 nan 8.150 nan 0.000 0.493 434 I N 3.407 123.820 120.570 -0.262 0.000 2.301 434 I HA 0.084 4.254 4.170 0.000 0.000 0.292 434 I C 0.761 176.895 176.117 0.028 0.000 1.046 434 I CA -0.049 61.230 61.300 -0.036 0.000 1.282 434 I CB 0.989 39.039 38.000 0.082 0.000 1.409 434 I HN 0.685 nan 8.210 nan 0.000 0.484 435 L N 5.992 127.234 121.223 0.032 0.000 2.341 435 L HA 0.288 4.628 4.340 0.000 0.000 0.214 435 L C 1.055 178.008 176.870 0.138 0.000 1.115 435 L CA 0.124 54.989 54.840 0.041 0.000 0.820 435 L CB -0.444 41.594 42.059 -0.034 0.000 0.944 435 L HN 0.760 nan 8.230 nan 0.000 0.452 436 G N -0.335 108.612 108.800 0.245 0.000 2.466 436 G HA2 0.465 4.425 3.960 0.000 0.000 0.291 436 G HA3 0.465 4.425 3.960 0.000 0.000 0.291 436 G C -1.760 173.432 174.900 0.486 0.000 1.460 436 G CA -0.493 44.843 45.100 0.393 0.000 0.791 436 G HN -0.014 nan 8.290 nan 0.000 0.505 437 F N -1.989 118.211 119.950 0.417 0.000 2.741 437 F HA 0.811 5.338 4.527 0.000 0.000 0.313 437 F C -1.447 174.465 175.800 0.186 0.000 1.153 437 F CA -1.480 56.670 58.000 0.250 0.000 0.931 437 F CB 1.620 40.784 39.000 0.274 0.000 1.335 437 F HN 0.462 nan 8.300 nan 0.000 0.460 438 V N 1.553 121.652 119.914 0.308 0.000 2.407 438 V HA 0.508 4.628 4.120 0.000 0.000 0.291 438 V C 0.607 176.829 176.094 0.213 0.000 1.018 438 V CA 0.041 62.439 62.300 0.163 0.000 0.842 438 V CB 1.082 33.013 31.823 0.180 0.000 0.996 438 V HN 1.167 nan 8.190 nan 0.000 0.426 439 G N 2.878 111.652 108.800 -0.043 0.000 2.623 439 G HA2 0.520 4.480 3.960 0.000 0.000 0.214 439 G HA3 0.520 4.480 3.960 0.000 0.000 0.214 439 G C 0.562 175.190 174.900 -0.454 0.000 1.138 439 G CA 0.667 45.436 45.100 -0.552 0.000 0.794 439 G HN 1.217 nan 8.290 nan 0.000 0.535 440 G N -1.573 107.165 108.800 -0.103 0.000 2.320 440 G HA2 0.220 4.180 3.960 0.000 0.000 0.297 440 G HA3 0.220 4.180 3.960 0.000 0.000 0.297 440 G C 0.319 175.383 174.900 0.274 0.000 1.344 440 G CA -0.593 44.666 45.100 0.265 0.000 0.851 440 G HN -0.084 nan 8.290 nan 0.000 0.567 441 R N -0.060 120.552 120.500 0.187 0.000 2.103 441 R HA -0.079 4.261 4.340 0.000 0.000 0.242 441 R C 0.882 177.305 176.300 0.205 0.000 1.142 441 R CA 1.765 57.947 56.100 0.136 0.000 0.960 441 R CB -0.501 29.838 30.300 0.065 0.000 0.858 441 R HN 0.690 nan 8.270 nan 0.000 0.439 442 N N -1.672 117.201 118.700 0.289 0.000 3.466 442 N HA -0.087 4.653 4.740 0.000 0.000 0.217 442 N C -0.101 175.542 175.510 0.223 0.000 1.265 442 N CA -0.177 53.019 53.050 0.243 0.000 0.887 442 N CB 0.129 38.698 38.487 0.138 0.000 1.626 442 N HN -0.070 nan 8.380 nan 0.000 0.700 443 Y N 2.779 123.096 120.300 0.030 0.000 2.132 443 Y HA -0.350 4.200 4.550 0.000 0.000 0.280 443 Y C 2.051 177.879 175.900 -0.122 0.000 1.193 443 Y CA 2.181 60.105 58.100 -0.294 0.000 1.157 443 Y CB 0.257 38.366 38.460 -0.586 0.000 0.966 443 Y HN 0.688 nan 8.280 nan 0.000 0.511 444 Q N -0.211 119.612 119.800 0.039 0.000 2.224 444 Q HA -0.153 4.187 4.340 0.000 0.000 0.203 444 Q C 1.909 177.867 176.000 -0.070 0.000 0.970 444 Q CA 1.688 57.487 55.803 -0.007 0.000 0.865 444 Q CB 0.002 28.777 28.738 0.063 0.000 0.922 444 Q HN 0.489 nan 8.270 nan 0.000 0.445 445 E N -0.477 119.701 120.200 -0.038 0.000 2.276 445 E HA 0.077 4.427 4.350 0.000 0.000 0.193 445 E C -0.019 176.553 176.600 -0.046 0.000 0.983 445 E CA 0.331 56.715 56.400 -0.026 0.000 0.861 445 E CB 0.314 30.026 29.700 0.020 0.000 0.817 445 E HN 0.114 nan 8.360 nan 0.000 0.485 446 N N 0.299 118.960 118.700 -0.065 0.000 2.537 446 N HA 0.052 4.792 4.740 0.000 0.000 0.281 446 N C -0.514 174.931 175.510 -0.108 0.000 1.097 446 N CA 0.051 53.082 53.050 -0.032 0.000 0.964 446 N CB 1.324 39.878 38.487 0.112 0.000 1.588 446 N HN -0.331 nan 8.380 nan 0.000 0.511 447 Q N 0.582 120.217 119.800 -0.274 0.000 2.384 447 Q HA 0.335 4.675 4.340 0.000 0.000 0.207 447 Q C -0.240 175.757 176.000 -0.005 0.000 0.904 447 Q CA 0.067 55.566 55.803 -0.507 0.000 0.933 447 Q CB 0.166 28.452 28.738 -0.752 0.000 1.077 447 Q HN 0.548 nan 8.270 nan 0.000 0.522 448 N N 2.276 120.982 118.700 0.011 0.000 2.357 448 N HA -0.090 4.651 4.740 0.000 0.000 0.257 448 N C -0.407 175.060 175.510 -0.072 0.000 1.250 448 N CA 0.393 53.390 53.050 -0.088 0.000 0.862 448 N CB 0.324 38.678 38.487 -0.221 0.000 1.066 448 N HN 0.170 nan 8.380 nan 0.000 0.468 449 N N 1.736 120.425 118.700 -0.018 0.000 2.437 449 N HA 0.042 4.782 4.740 0.000 0.000 0.243 449 N C 0.025 175.424 175.510 -0.184 0.000 1.041 449 N CA -0.106 52.964 53.050 0.034 0.000 0.940 449 N CB 0.181 38.801 38.487 0.222 0.000 1.133 449 N HN 0.437 nan 8.380 nan 0.000 0.506 450 H N 1.580 120.635 119.070 -0.024 0.000 2.548 450 H HA 0.225 4.781 4.556 0.000 0.000 0.265 450 H C 1.390 176.630 175.328 -0.146 0.000 0.969 450 H CA 0.716 56.682 56.048 -0.136 0.000 1.155 450 H CB 0.752 30.498 29.762 -0.027 0.000 1.394 450 H HN 0.650 nan 8.280 nan 0.000 0.570 451 A N -0.292 122.533 122.820 0.009 0.000 1.956 451 A HA 0.082 4.402 4.320 0.000 0.000 0.212 451 A C 1.196 178.551 177.584 -0.382 0.000 1.188 451 A CA 0.732 52.680 52.037 -0.147 0.000 0.675 451 A CB -0.057 18.875 19.000 -0.113 0.000 0.845 451 A HN 0.297 nan 8.150 nan 0.000 0.455 452 F N -0.760 119.107 119.950 -0.139 0.000 2.712 452 F HA 0.179 4.706 4.527 -0.000 0.000 0.297 452 F C 1.354 177.095 175.800 -0.099 0.000 1.114 452 F CA 0.336 58.253 58.000 -0.137 0.000 1.305 452 F CB 0.615 39.492 39.000 -0.205 0.000 1.086 452 F HN 0.113 nan 8.300 nan 0.000 0.599 453 D N -0.937 119.498 120.400 0.057 0.000 2.514 453 D HA 0.051 4.691 4.640 0.000 0.000 0.249 453 D C 0.870 177.127 176.300 -0.072 0.000 1.036 453 D CA 0.882 54.881 54.000 -0.003 0.000 0.911 453 D CB -0.425 40.370 40.800 -0.008 0.000 1.145 453 D HN 0.091 nan 8.370 nan 0.000 0.495 454 T N -0.057 114.407 114.554 -0.151 0.000 2.869 454 T HA 0.425 4.775 4.350 0.000 0.000 0.295 454 T C 0.087 174.666 174.700 -0.200 0.000 0.987 454 T CA -0.490 61.485 62.100 -0.209 0.000 1.109 454 T CB 1.650 70.329 68.868 -0.315 0.000 0.932 454 T HN -0.217 nan 8.240 nan 0.000 0.518 455 K N 2.961 123.283 120.400 -0.130 0.000 2.307 455 K HA 0.545 4.865 4.320 0.000 0.000 0.263 455 K C -0.233 176.345 176.600 -0.037 0.000 0.973 455 K CA -1.004 55.245 56.287 -0.062 0.000 0.846 455 K CB 1.204 33.690 32.500 -0.023 0.000 1.100 455 K HN 0.450 nan 8.250 nan 0.000 0.438 456 R N 0.672 121.198 120.500 0.044 0.000 2.740 456 R HA 0.221 4.561 4.340 0.000 0.000 0.273 456 R C -0.705 175.717 176.300 0.205 0.000 0.998 456 R CA -0.873 55.317 56.100 0.150 0.000 0.900 456 R CB 1.972 32.399 30.300 0.212 0.000 1.223 456 R HN 0.627 nan 8.270 nan 0.000 0.466 457 S N 2.747 118.542 115.700 0.158 0.000 2.544 457 S HA 0.067 4.537 4.470 0.000 0.000 0.290 457 S C -1.253 173.361 174.600 0.023 0.000 1.276 457 S CA -0.779 57.445 58.200 0.040 0.000 1.075 457 S CB 0.432 63.650 63.200 0.030 0.000 0.849 457 S HN 0.343 nan 8.310 nan 0.000 0.494 458 P HA 0.176 nan 4.420 nan 0.000 0.245 458 P C 0.558 177.489 177.300 -0.615 0.000 1.212 458 P CA 0.925 63.268 63.100 -1.263 0.000 0.774 458 P CB -0.674 30.119 31.700 -1.512 0.000 0.999 462 T N 2.613 117.188 114.554 0.035 0.000 2.915 462 T HA 0.033 4.383 4.350 0.000 0.000 0.269 462 T C 1.724 176.371 174.700 -0.089 0.000 1.071 462 T CA 1.503 63.564 62.100 -0.066 0.000 1.132 462 T CB -0.239 68.503 68.868 -0.209 0.000 0.878 462 T HN 0.538 nan 8.240 nan 0.000 0.479 463 K N 1.009 121.377 120.400 -0.053 0.000 2.032 463 K HA -0.101 4.219 4.320 0.000 0.000 0.209 463 K C -0.629 175.905 176.600 -0.110 0.000 1.048 463 K CA 1.482 57.685 56.287 -0.139 0.000 0.927 463 K CB -1.076 31.381 32.500 -0.071 0.000 0.712 463 K HN 0.301 nan 8.250 nan 0.000 0.441 464 P HA -0.138 nan 4.420 nan 0.000 0.217 464 P C 1.152 178.374 177.300 -0.129 0.000 1.150 464 P CA 1.167 64.271 63.100 0.007 0.000 0.832 464 P CB 0.091 31.775 31.700 -0.027 0.000 0.787 465 L N -1.800 119.329 121.223 -0.156 0.000 2.049 465 L HA -0.044 4.296 4.340 0.000 0.000 0.203 465 L C 2.387 179.247 176.870 -0.015 0.000 1.074 465 L CA 1.151 55.941 54.840 -0.083 0.000 0.749 465 L CB -0.715 41.277 42.059 -0.111 0.000 0.907 465 L HN -0.065 nan 8.230 nan 0.000 0.439 466 L N -1.570 119.583 121.223 -0.116 0.000 2.416 466 L HA 0.176 4.517 4.340 0.000 0.000 0.216 466 L C 1.966 178.771 176.870 -0.108 0.000 1.098 466 L CA 0.737 55.502 54.840 -0.124 0.000 0.840 466 L CB 0.186 42.108 42.059 -0.228 0.000 0.981 466 L HN 0.147 nan 8.230 nan 0.000 0.462 467 A N -1.206 121.504 122.820 -0.184 0.000 2.164 467 A HA 0.074 4.394 4.320 0.000 0.000 0.218 467 A C 1.642 179.136 177.584 -0.151 0.000 2.050 467 A CA 0.259 52.167 52.037 -0.215 0.000 0.910 467 A CB -0.859 17.849 19.000 -0.486 0.000 1.391 467 A HN 0.270 nan 8.150 nan 0.000 0.614 468 Y N 0.997 121.285 120.300 -0.020 0.000 2.200 468 Y HA -0.004 4.546 4.550 0.000 0.000 0.290 468 Y C 2.756 178.603 175.900 -0.088 0.000 1.137 468 Y CA 0.645 58.717 58.100 -0.048 0.000 1.163 468 Y CB -1.284 37.148 38.460 -0.046 0.000 0.988 468 Y HN 0.333 nan 8.280 nan 0.000 0.518 469 G N 0.179 108.989 108.800 0.017 0.000 2.418 469 G HA2 -0.201 3.759 3.960 0.000 0.000 0.217 469 G HA3 -0.201 3.759 3.960 0.000 0.000 0.217 469 G C 1.728 176.638 174.900 0.016 0.000 1.158 469 G CA 1.196 46.236 45.100 -0.100 0.000 0.771 469 G HN 0.398 nan 8.290 nan 0.000 0.545 470 I N 1.273 121.821 120.570 -0.037 0.000 2.202 470 I HA -0.118 4.052 4.170 0.000 0.000 0.242 470 I C 3.312 179.371 176.117 -0.096 0.000 1.091 470 I CA 0.892 62.042 61.300 -0.249 0.000 1.368 470 I CB -0.338 37.387 38.000 -0.459 0.000 1.058 470 I HN 0.234 nan 8.210 nan 0.000 0.410 471 A N 1.227 124.031 122.820 -0.027 0.000 1.908 471 A HA -0.190 4.130 4.320 0.000 0.000 0.218 471 A C 2.303 179.890 177.584 0.006 0.000 1.181 471 A CA 1.646 53.690 52.037 0.012 0.000 0.627 471 A CB -0.799 18.233 19.000 0.053 0.000 0.818 471 A HN 0.390 nan 8.150 nan 0.000 0.445 472 I N -0.852 119.712 120.570 -0.011 0.000 2.233 472 I HA -0.199 3.971 4.170 0.000 0.000 0.243 472 I C 2.217 178.362 176.117 0.047 0.000 1.093 472 I CA 1.696 62.967 61.300 -0.048 0.000 1.380 472 I CB -0.411 37.543 38.000 -0.077 0.000 1.067 472 I HN 0.290 nan 8.210 nan 0.000 0.413 473 D N 0.335 120.797 120.400 0.104 0.000 2.190 473 D HA -0.214 4.426 4.640 0.000 0.000 0.200 473 D C 2.094 178.506 176.300 0.185 0.000 0.992 473 D CA 1.160 55.277 54.000 0.195 0.000 0.854 473 D CB 0.136 41.145 40.800 0.348 0.000 0.936 473 D HN 0.204 nan 8.370 nan 0.000 0.462 474 Q N -1.022 118.863 119.800 0.141 0.000 2.425 474 Q HA 0.162 4.502 4.340 0.000 0.000 0.204 474 Q C 1.269 177.361 176.000 0.152 0.000 0.933 474 Q CA 0.797 56.685 55.803 0.142 0.000 0.939 474 Q CB 0.820 29.621 28.738 0.104 0.000 1.044 474 Q HN 0.386 nan 8.270 nan 0.000 0.513 475 G N 1.159 110.064 108.800 0.174 0.000 2.149 475 G HA2 -0.243 3.718 3.960 0.000 0.000 0.235 475 G HA3 -0.243 3.718 3.960 0.000 0.000 0.235 475 G C 0.547 175.647 174.900 0.333 0.000 1.018 475 G CA 0.359 45.630 45.100 0.284 0.000 0.728 475 G HN 0.379 nan 8.290 nan 0.000 0.508 476 L N -0.991 120.345 121.223 0.188 0.000 2.554 476 L HA 0.509 4.849 4.340 0.000 0.000 0.225 476 L C 1.389 178.306 176.870 0.078 0.000 1.104 476 L CA 0.986 55.926 54.840 0.168 0.000 0.866 476 L CB -0.118 41.999 42.059 0.097 0.000 1.047 476 L HN 0.636 nan 8.230 nan 0.000 0.468 477 M N -2.730 116.740 119.600 -0.217 0.000 2.682 477 M HA 0.746 5.226 4.480 0.000 0.000 0.272 477 M C -0.763 174.719 176.300 -1.363 0.000 1.232 477 M CA -0.666 54.249 55.300 -0.641 0.000 0.849 477 M CB 1.743 34.183 32.600 -0.267 0.000 1.695 477 M HN -0.178 nan 8.290 nan 0.000 0.481 478 G N -0.070 107.796 108.800 -1.557 0.000 2.816 478 G HA2 0.543 4.503 3.960 0.000 0.000 0.288 478 G HA3 0.543 4.503 3.960 0.000 0.000 0.288 478 G C 0.309 174.857 174.900 -0.586 0.000 1.334 478 G CA -0.283 43.944 45.100 -1.454 0.000 0.978 478 G HN 1.048 nan 8.290 nan 0.000 0.493 479 S N -0.812 114.674 115.700 -0.356 0.000 2.419 479 S HA -0.084 4.387 4.470 0.000 0.000 0.235 479 S C 0.983 175.468 174.600 -0.191 0.000 1.019 479 S CA 1.686 59.764 58.200 -0.204 0.000 0.982 479 S CB 0.006 63.145 63.200 -0.102 0.000 0.789 479 S HN 0.481 nan 8.310 nan 0.000 0.490 480 E N 1.084 121.182 120.200 -0.169 0.000 2.603 480 E HA 0.229 4.579 4.350 0.000 0.000 0.211 480 E C -0.266 176.304 176.600 -0.050 0.000 0.995 480 E CA -0.059 56.277 56.400 -0.107 0.000 0.990 480 E CB 0.416 30.056 29.700 -0.100 0.000 1.036 480 E HN 0.393 nan 8.360 nan 0.000 0.475 481 T N 2.391 116.907 114.554 -0.064 0.000 2.937 481 T HA 0.053 4.403 4.350 0.000 0.000 0.316 481 T C 0.741 175.439 174.700 -0.004 0.000 1.079 481 T CA 0.306 62.406 62.100 0.001 0.000 1.131 481 T CB 0.586 69.409 68.868 -0.075 0.000 1.000 481 T HN -0.012 nan 8.240 nan 0.000 0.549 482 I N 3.516 124.128 120.570 0.071 0.000 2.428 482 I HA 0.414 4.584 4.170 0.000 0.000 0.296 482 I C -0.093 176.042 176.117 0.030 0.000 0.985 482 I CA -0.550 60.791 61.300 0.068 0.000 1.260 482 I CB 0.964 39.092 38.000 0.213 0.000 1.389 482 I HN 0.438 nan 8.210 nan 0.000 0.484 483 L N 3.465 124.674 121.223 -0.022 0.000 2.354 483 L HA 0.402 4.742 4.340 0.000 0.000 0.264 483 L C 0.343 177.159 176.870 -0.090 0.000 1.008 483 L CA -0.532 54.290 54.840 -0.030 0.000 0.819 483 L CB 1.730 43.827 42.059 0.064 0.000 1.339 483 L HN 0.567 nan 8.230 nan 0.000 0.420 484 S N 0.711 116.332 115.700 -0.132 0.000 2.499 484 S HA 0.152 4.622 4.470 0.000 0.000 0.275 484 S C 0.441 175.073 174.600 0.053 0.000 1.257 484 S CA -0.311 57.831 58.200 -0.095 0.000 1.050 484 S CB 0.042 63.089 63.200 -0.255 0.000 0.937 484 S HN 0.750 nan 8.310 nan 0.000 0.490 485 N N 3.968 122.581 118.700 -0.145 0.000 2.238 485 N HA 0.067 4.807 4.740 0.000 0.000 0.222 485 N C -0.908 174.459 175.510 -0.237 0.000 1.133 485 N CA -0.263 52.654 53.050 -0.221 0.000 0.854 485 N CB 0.129 38.264 38.487 -0.587 0.000 1.041 485 N HN 0.632 nan 8.380 nan 0.000 0.510 486 Y N 1.609 121.830 120.300 -0.131 0.000 2.550 486 Y HA 0.114 4.664 4.550 0.000 0.000 0.343 486 Y C -1.706 174.178 175.900 -0.026 0.000 1.245 486 Y CA -1.102 56.937 58.100 -0.103 0.000 1.462 486 Y CB -0.061 38.336 38.460 -0.105 0.000 1.340 486 Y HN 0.176 nan 8.280 nan 0.000 0.604 487 P HA -0.016 nan 4.420 nan 0.000 0.265 487 P C -0.404 176.938 177.300 0.070 0.000 1.187 487 P CA 0.467 63.603 63.100 0.059 0.000 0.766 487 P CB 0.623 32.351 31.700 0.047 0.000 0.820 488 T N 2.007 116.534 114.554 -0.046 0.000 2.830 488 T HA 0.373 4.723 4.350 0.000 0.000 0.322 488 T C -1.516 172.997 174.700 -0.313 0.000 1.501 488 T CA -0.771 61.263 62.100 -0.109 0.000 1.036 488 T CB 0.611 69.431 68.868 -0.078 0.000 1.379 488 T HN 0.167 nan 8.240 nan 0.000 0.493 489 N N 1.240 119.760 118.700 -0.300 0.000 2.384 489 N HA 0.564 5.304 4.740 0.000 0.000 0.301 489 N C -0.690 174.567 175.510 -0.421 0.000 1.133 489 N CA -0.550 52.304 53.050 -0.326 0.000 0.853 489 N CB 0.674 39.093 38.487 -0.114 0.000 1.241 489 N HN 0.405 nan 8.380 nan 0.000 0.502 490 F N 1.084 120.889 119.950 -0.242 0.000 2.535 490 F HA 0.117 4.644 4.527 0.000 0.000 0.332 490 F C 1.948 177.699 175.800 -0.082 0.000 1.208 490 F CA -0.306 57.577 58.000 -0.194 0.000 1.330 490 F CB 0.074 38.995 39.000 -0.130 0.000 1.167 490 F HN 0.642 nan 8.300 nan 0.000 0.597 491 A N 1.704 124.661 122.820 0.228 0.000 1.958 491 A HA -0.301 4.019 4.320 0.000 0.000 0.221 491 A C 1.775 179.417 177.584 0.096 0.000 1.178 491 A CA 2.153 54.270 52.037 0.135 0.000 0.642 491 A CB -1.124 17.949 19.000 0.120 0.000 0.816 491 A HN 0.794 nan 8.150 nan 0.000 0.453 492 N N -1.127 117.633 118.700 0.100 0.000 2.449 492 N HA 0.265 5.005 4.740 0.000 0.000 0.191 492 N C 0.992 176.541 175.510 0.065 0.000 1.161 492 N CA 1.362 54.450 53.050 0.065 0.000 0.863 492 N CB -0.266 38.243 38.487 0.036 0.000 0.980 492 N HN 0.891 nan 8.380 nan 0.000 0.458 493 G N -0.393 108.450 108.800 0.072 0.000 2.258 493 G HA2 -0.293 3.667 3.960 0.000 0.000 0.233 493 G HA3 -0.293 3.667 3.960 0.000 0.000 0.233 493 G C -0.266 174.663 174.900 0.048 0.000 1.006 493 G CA -0.074 45.055 45.100 0.048 0.000 0.620 493 G HN 0.555 nan 8.290 nan 0.000 0.511 494 N N 3.228 121.983 118.700 0.093 0.000 2.492 494 N HA 0.400 5.140 4.740 0.000 0.000 0.262 494 N C -2.387 173.153 175.510 0.049 0.000 1.202 494 N CA -0.786 52.327 53.050 0.106 0.000 0.926 494 N CB 1.120 39.714 38.487 0.179 0.000 1.078 494 N HN 0.227 nan 8.380 nan 0.000 0.454 495 P HA 0.078 nan 4.420 nan 0.000 0.275 495 P C -0.369 176.803 177.300 -0.214 0.000 1.227 495 P CA 0.110 63.142 63.100 -0.115 0.000 0.781 495 P CB 0.791 32.463 31.700 -0.046 0.000 0.906 496 I N 3.564 123.846 120.570 -0.480 0.000 2.505 496 I HA 0.088 4.258 4.170 0.000 0.000 0.287 496 I C 0.995 177.032 176.117 -0.134 0.000 1.104 496 I CA 0.092 61.064 61.300 -0.548 0.000 1.387 496 I CB -0.084 37.391 38.000 -0.874 0.000 1.404 496 I HN 0.129 nan 8.210 nan 0.000 0.528 497 M N 6.832 126.442 119.600 0.016 0.000 2.409 497 M HA 0.269 4.749 4.480 0.000 0.000 0.329 497 M C -0.675 175.750 176.300 0.208 0.000 1.180 497 M CA -0.644 54.721 55.300 0.107 0.000 1.053 497 M CB 1.036 33.688 32.600 0.087 0.000 1.586 497 M HN 0.402 nan 8.290 nan 0.000 0.461 498 Y N 1.421 121.770 120.300 0.080 0.000 2.488 498 Y HA 0.521 5.071 4.550 0.000 0.000 0.330 498 Y C 0.477 176.355 175.900 -0.037 0.000 1.013 498 Y CA 0.294 58.405 58.100 0.019 0.000 1.304 498 Y CB 0.483 38.966 38.460 0.039 0.000 1.098 498 Y HN 1.016 nan 8.280 nan 0.000 0.498 499 A N 3.851 126.511 122.820 -0.267 0.000 5.175 499 A HA -0.422 3.898 4.320 0.000 0.000 0.332 499 A C 1.052 178.607 177.584 -0.049 0.000 1.800 499 A CA 2.290 54.207 52.037 -0.199 0.000 0.707 499 A CB -1.503 17.311 19.000 -0.310 0.000 1.405 499 A HN 0.739 nan 8.150 nan 0.000 0.388 500 N N 0.093 118.782 118.700 -0.018 0.000 2.205 500 N HA 0.222 4.962 4.740 0.000 0.000 0.201 500 N C 0.321 175.885 175.510 0.089 0.000 1.128 500 N CA 0.887 53.956 53.050 0.031 0.000 0.867 500 N CB 0.548 39.044 38.487 0.014 0.000 0.996 500 N HN 0.690 nan 8.380 nan 0.000 0.503 501 S N 0.483 116.282 115.700 0.166 0.000 2.565 501 S HA 0.207 4.677 4.470 0.000 0.000 0.276 501 S C 0.948 175.685 174.600 0.228 0.000 1.326 501 S CA -0.203 58.149 58.200 0.253 0.000 1.045 501 S CB 1.003 64.489 63.200 0.476 0.000 0.918 501 S HN 0.046 nan 8.310 nan 0.000 0.505 502 K N 2.667 123.155 120.400 0.146 0.000 2.387 502 K HA 0.336 4.656 4.320 0.000 0.000 0.198 502 K C 0.757 177.392 176.600 0.058 0.000 1.022 502 K CA 0.316 56.654 56.287 0.086 0.000 1.128 502 K CB 0.228 32.753 32.500 0.042 0.000 0.853 502 K HN 0.905 nan 8.250 nan 0.000 0.523 503 G N 0.019 108.866 108.800 0.079 0.000 2.384 503 G HA2 -0.194 3.766 3.960 0.000 0.000 0.668 503 G HA3 -0.194 3.766 3.960 0.000 0.000 0.668 503 G C 0.027 174.759 174.900 -0.280 0.000 1.280 503 G CA -0.412 44.609 45.100 -0.132 0.000 0.992 503 G HN 0.104 nan 8.290 nan 0.000 0.512 504 T N -3.240 111.004 114.554 -0.516 0.000 2.042 504 T HA 0.835 5.185 4.350 0.000 0.000 0.161 504 T C 1.147 175.386 174.700 -0.769 0.000 0.728 504 T CA 0.972 62.741 62.100 -0.552 0.000 0.909 504 T CB 0.790 69.257 68.868 -0.669 0.000 2.974 504 T HN 2.309 nan 8.240 nan 0.000 0.385 505 G N 0.855 109.104 108.800 -0.918 0.000 3.259 505 G HA2 0.590 4.551 3.960 0.000 0.000 0.178 505 G HA3 0.590 4.551 3.960 0.000 0.000 0.178 505 G C -0.719 173.649 174.900 -0.886 0.000 1.129 505 G CA -0.873 43.389 45.100 -1.397 0.000 0.816 505 G HN 0.514 nan 8.290 nan 0.000 0.634 506 M N 1.345 120.630 119.600 -0.524 0.000 2.242 506 M HA 0.472 4.952 4.480 0.000 0.000 0.344 506 M C 0.173 176.313 176.300 -0.267 0.000 1.140 506 M CA 0.201 55.349 55.300 -0.255 0.000 1.160 506 M CB 0.538 33.099 32.600 -0.065 0.000 1.491 506 M HN 0.706 nan 8.290 nan 0.000 0.459 507 M N 0.127 119.601 119.600 -0.210 0.000 2.644 507 M HA 0.587 5.067 4.480 0.000 0.000 0.273 507 M C -0.344 175.885 176.300 -0.118 0.000 1.253 507 M CA -0.935 54.248 55.300 -0.196 0.000 0.852 507 M CB 1.912 34.338 32.600 -0.291 0.000 1.708 507 M HN 0.639 nan 8.290 nan 0.000 0.471 508 T N -0.471 114.023 114.554 -0.101 0.000 2.813 508 T HA 0.237 4.587 4.350 0.000 0.000 0.297 508 T C 0.855 175.493 174.700 -0.102 0.000 1.036 508 T CA -0.645 61.404 62.100 -0.086 0.000 1.044 508 T CB 1.000 69.823 68.868 -0.076 0.000 0.993 508 T HN 0.729 nan 8.240 nan 0.000 0.535 509 L N 2.111 123.249 121.223 -0.142 0.000 2.042 509 L HA 0.131 4.472 4.340 0.000 0.000 0.210 509 L C 2.510 179.260 176.870 -0.200 0.000 1.076 509 L CA 2.485 57.177 54.840 -0.247 0.000 0.749 509 L CB -1.512 40.368 42.059 -0.299 0.000 0.893 509 L HN 0.972 nan 8.230 nan 0.000 0.432 510 G N -1.147 107.585 108.800 -0.113 0.000 2.446 510 G HA2 -0.339 3.621 3.960 0.000 0.000 0.217 510 G HA3 -0.339 3.621 3.960 0.000 0.000 0.217 510 G C 1.507 176.429 174.900 0.037 0.000 1.168 510 G CA 0.797 45.872 45.100 -0.042 0.000 0.771 510 G HN 0.558 nan 8.290 nan 0.000 0.551 511 E N 0.402 120.631 120.200 0.049 0.000 2.077 511 E HA -0.051 4.299 4.350 0.000 0.000 0.193 511 E C 2.791 179.549 176.600 0.263 0.000 0.989 511 E CA 1.000 57.498 56.400 0.163 0.000 0.800 511 E CB -0.249 29.476 29.700 0.042 0.000 0.746 511 E HN 0.341 nan 8.360 nan 0.000 0.452 512 A N 0.820 123.721 122.820 0.135 0.000 1.933 512 A HA -0.145 4.175 4.320 0.000 0.000 0.218 512 A C 2.172 179.891 177.584 0.224 0.000 1.175 512 A CA 1.047 53.218 52.037 0.223 0.000 0.628 512 A CB -0.567 18.483 19.000 0.083 0.000 0.814 512 A HN 0.311 nan 8.150 nan 0.000 0.444 513 L N -0.566 120.701 121.223 0.074 0.000 2.027 513 L HA -0.191 4.149 4.340 0.000 0.000 0.206 513 L C 2.355 179.305 176.870 0.134 0.000 1.074 513 L CA 1.581 56.479 54.840 0.095 0.000 0.745 513 L CB -0.561 41.490 42.059 -0.012 0.000 0.898 513 L HN 0.502 nan 8.230 nan 0.000 0.433 514 N N -1.289 117.494 118.700 0.139 0.000 2.149 514 N HA -0.228 4.512 4.740 0.000 0.000 0.188 514 N C 1.574 177.080 175.510 -0.007 0.000 1.019 514 N CA 1.295 54.391 53.050 0.075 0.000 0.857 514 N CB -0.055 38.484 38.487 0.086 0.000 0.997 514 N HN 0.296 nan 8.380 nan 0.000 0.426 515 Y N -0.201 120.131 120.300 0.053 0.000 2.503 515 Y HA 0.146 4.696 4.550 0.000 0.000 0.278 515 Y C 1.273 177.166 175.900 -0.011 0.000 1.111 515 Y CA 0.013 58.085 58.100 -0.047 0.000 1.270 515 Y CB 0.507 38.810 38.460 -0.261 0.000 1.063 515 Y HN -0.173 nan 8.280 nan 0.000 0.548 516 S N -0.540 115.289 115.700 0.214 0.000 3.698 516 S HA -0.214 4.256 4.470 0.000 0.000 0.338 516 S C -0.356 174.416 174.600 0.287 0.000 1.089 516 S CA -0.176 58.174 58.200 0.250 0.000 0.991 516 S CB -1.683 61.642 63.200 0.209 0.000 0.909 516 S HN 0.481 nan 8.310 nan 0.000 0.485 517 W N 1.820 123.165 121.300 0.075 0.000 2.257 517 W HA 0.178 4.838 4.660 0.000 0.000 0.337 517 W C 1.421 177.999 176.519 0.097 0.000 1.321 517 W CA -0.172 57.078 57.345 -0.159 0.000 1.267 517 W CB 0.236 29.530 29.460 -0.277 0.000 1.187 517 W HN 0.299 nan 8.180 nan 0.000 0.565 518 N N 2.122 121.063 118.700 0.401 0.000 2.336 518 N HA -0.047 4.693 4.740 0.000 0.000 0.177 518 N C 1.696 177.344 175.510 0.230 0.000 1.018 518 N CA 0.920 54.146 53.050 0.293 0.000 0.878 518 N CB -0.078 38.566 38.487 0.262 0.000 0.997 518 N HN 0.463 nan 8.380 nan 0.000 0.433 519 I N 1.700 122.385 120.570 0.192 0.000 2.226 519 I HA -0.159 4.011 4.170 0.000 0.000 0.245 519 I C -0.778 175.519 176.117 0.299 0.000 1.100 519 I CA 1.206 62.581 61.300 0.125 0.000 1.374 519 I CB -1.273 36.770 38.000 0.072 0.000 1.057 519 I HN 0.021 nan 8.210 nan 0.000 0.413 520 P HA -0.153 nan 4.420 nan 0.000 0.219 520 P C 1.356 178.910 177.300 0.423 0.000 1.146 520 P CA 1.578 64.921 63.100 0.405 0.000 0.808 520 P CB 0.027 31.913 31.700 0.310 0.000 0.779 521 A N -1.349 121.663 122.820 0.321 0.000 1.898 521 A HA -0.188 4.132 4.320 0.000 0.000 0.214 521 A C 2.236 179.875 177.584 0.091 0.000 1.183 521 A CA 1.139 53.216 52.037 0.067 0.000 0.622 521 A CB -1.835 17.171 19.000 0.011 0.000 0.824 521 A HN 0.174 nan 8.150 nan 0.000 0.444 522 Y N -0.747 119.568 120.300 0.025 0.000 2.081 522 Y HA -0.313 4.237 4.550 0.000 0.000 0.280 522 Y C 2.151 178.046 175.900 -0.009 0.000 1.163 522 Y CA 2.061 60.138 58.100 -0.039 0.000 1.135 522 Y CB -0.638 37.687 38.460 -0.226 0.000 0.970 522 Y HN 0.440 nan 8.280 nan 0.000 0.498 523 W N 0.391 121.660 121.300 -0.051 0.000 2.342 523 W HA -0.210 4.450 4.660 0.000 0.000 0.297 523 W C 2.525 178.987 176.519 -0.096 0.000 1.213 523 W CA 1.624 58.892 57.345 -0.127 0.000 1.251 523 W CB -0.600 28.893 29.460 0.054 0.000 1.136 523 W HN -0.009 nan 8.180 nan 0.000 0.526 524 T N -0.760 113.926 114.554 0.219 0.000 2.746 524 T HA -0.295 4.055 4.350 0.000 0.000 0.267 524 T C 1.328 176.072 174.700 0.073 0.000 1.039 524 T CA 1.489 63.674 62.100 0.143 0.000 1.142 524 T CB -0.736 68.213 68.868 0.134 0.000 0.866 524 T HN 0.121 nan 8.240 nan 0.000 0.444 525 Y N 1.956 122.193 120.300 -0.104 0.000 2.293 525 Y HA 0.010 4.560 4.550 0.000 0.000 0.291 525 Y C 2.587 178.422 175.900 -0.108 0.000 1.137 525 Y CA 0.950 58.982 58.100 -0.113 0.000 1.202 525 Y CB -0.234 38.154 38.460 -0.121 0.000 0.990 525 Y HN 0.007 nan 8.280 nan 0.000 0.537 526 R N -0.107 120.256 120.500 -0.228 0.000 2.073 526 R HA -0.167 4.173 4.340 0.000 0.000 0.229 526 R C 2.455 178.667 176.300 -0.148 0.000 1.120 526 R CA 1.582 57.525 56.100 -0.262 0.000 0.967 526 R CB -0.403 29.702 30.300 -0.326 0.000 0.862 526 R HN 0.472 nan 8.270 nan 0.000 0.436 527 M N 0.690 120.260 119.600 -0.050 0.000 2.108 527 M HA -0.172 4.308 4.480 0.000 0.000 0.261 527 M C 1.730 177.987 176.300 -0.072 0.000 1.066 527 M CA 1.649 56.938 55.300 -0.018 0.000 1.107 527 M CB -0.053 32.570 32.600 0.038 0.000 1.356 527 M HN 0.263 nan 8.290 nan 0.000 0.406 528 L N -0.291 120.853 121.223 -0.132 0.000 2.042 528 L HA -0.229 4.111 4.340 0.000 0.000 0.210 528 L C 2.757 179.502 176.870 -0.209 0.000 1.076 528 L CA 1.308 56.052 54.840 -0.160 0.000 0.749 528 L CB -0.867 41.088 42.059 -0.174 0.000 0.893 528 L HN 0.347 nan 8.230 nan 0.000 0.432 529 R N 0.185 120.490 120.500 -0.326 0.000 2.073 529 R HA -0.121 4.219 4.340 0.000 0.000 0.229 529 R C 2.140 178.362 176.300 -0.130 0.000 1.120 529 R CA 1.174 57.112 56.100 -0.270 0.000 0.967 529 R CB -0.326 29.779 30.300 -0.326 0.000 0.862 529 R HN 0.482 nan 8.270 nan 0.000 0.436 530 E N 0.736 120.876 120.200 -0.099 0.000 2.085 530 E HA -0.177 4.173 4.350 0.000 0.000 0.194 530 E C 1.272 177.855 176.600 -0.029 0.000 0.994 530 E CA 1.291 57.666 56.400 -0.042 0.000 0.801 530 E CB -0.116 29.575 29.700 -0.015 0.000 0.743 530 E HN 0.290 nan 8.360 nan 0.000 0.453 531 N N -0.590 118.090 118.700 -0.034 0.000 2.461 531 N HA 0.044 4.784 4.740 0.000 0.000 0.188 531 N C 0.509 176.009 175.510 -0.017 0.000 1.134 531 N CA 0.800 53.842 53.050 -0.014 0.000 0.878 531 N CB 0.781 39.269 38.487 0.001 0.000 0.972 531 N HN 0.241 nan 8.380 nan 0.000 0.456 532 G N -0.111 108.668 108.800 -0.036 0.000 2.249 532 G HA2 -0.277 3.683 3.960 0.000 0.000 0.273 532 G HA3 -0.277 3.683 3.960 0.000 0.000 0.273 532 G C -0.054 174.833 174.900 -0.022 0.000 1.036 532 G CA 0.199 45.280 45.100 -0.031 0.000 0.824 532 G HN 0.199 nan 8.290 nan 0.000 0.504 533 V N 0.479 120.378 119.914 -0.026 0.000 2.655 533 V HA 0.177 4.297 4.120 0.000 0.000 0.300 533 V C 1.043 177.145 176.094 0.014 0.000 1.044 533 V CA 0.302 62.610 62.300 0.013 0.000 1.095 533 V CB 1.504 33.334 31.823 0.013 0.000 0.952 533 V HN 0.402 nan 8.190 nan 0.000 0.485 534 D N 4.298 124.729 120.400 0.051 0.000 2.600 534 D HA 0.080 4.720 4.640 0.000 0.000 0.226 534 D C 0.991 177.356 176.300 0.108 0.000 1.119 534 D CA 0.157 54.169 54.000 0.021 0.000 1.051 534 D CB 0.489 41.284 40.800 -0.008 0.000 1.106 534 D HN 0.287 nan 8.370 nan 0.000 0.491 535 V N 2.780 122.727 119.914 0.055 0.000 2.407 535 V HA -0.233 3.887 4.120 0.000 0.000 0.248 535 V C 2.497 178.595 176.094 0.006 0.000 1.055 535 V CA 1.662 64.026 62.300 0.107 0.000 1.049 535 V CB -0.427 31.512 31.823 0.194 0.000 0.662 535 V HN 0.464 nan 8.190 nan 0.000 0.455 536 K N 0.378 120.541 120.400 -0.396 0.000 2.103 536 K HA -0.174 4.146 4.320 0.000 0.000 0.207 536 K C 2.125 178.646 176.600 -0.133 0.000 1.048 536 K CA 1.707 57.673 56.287 -0.535 0.000 0.930 536 K CB -0.627 31.366 32.500 -0.844 0.000 0.716 536 K HN 0.490 nan 8.250 nan 0.000 0.444 537 G N -0.143 108.600 108.800 -0.096 0.000 2.446 537 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 537 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 537 G C 1.132 175.963 174.900 -0.114 0.000 1.168 537 G CA 1.066 46.102 45.100 -0.106 0.000 0.771 537 G HN 0.333 nan 8.290 nan 0.000 0.551 538 Y N 0.159 120.385 120.300 -0.123 0.000 2.070 538 Y HA -0.146 4.405 4.550 0.000 0.000 0.280 538 Y C 3.191 179.032 175.900 -0.098 0.000 1.148 538 Y CA 1.557 59.556 58.100 -0.169 0.000 1.125 538 Y CB -0.180 38.177 38.460 -0.171 0.000 0.975 538 Y HN 0.042 nan 8.280 nan 0.000 0.492 539 M N -0.111 119.603 119.600 0.190 0.000 2.117 539 M HA -0.191 4.289 4.480 0.000 0.000 0.262 539 M C 1.869 178.303 176.300 0.223 0.000 1.065 539 M CA 1.579 57.031 55.300 0.252 0.000 1.114 539 M CB -1.145 31.632 32.600 0.295 0.000 1.361 539 M HN 0.378 nan 8.290 nan 0.000 0.408 540 E N 0.050 120.315 120.200 0.109 0.000 2.152 540 E HA -0.141 4.210 4.350 0.000 0.000 0.192 540 E C 1.941 178.489 176.600 -0.087 0.000 0.983 540 E CA 0.680 57.102 56.400 0.037 0.000 0.818 540 E CB -0.119 29.598 29.700 0.028 0.000 0.758 540 E HN 0.517 nan 8.360 nan 0.000 0.467 541 K N 0.255 120.565 120.400 -0.150 0.000 2.281 541 K HA -0.053 4.267 4.320 0.000 0.000 0.203 541 K C 1.708 177.904 176.600 -0.674 0.000 1.046 541 K CA 0.994 57.103 56.287 -0.297 0.000 0.938 541 K CB 0.043 32.380 32.500 -0.271 0.000 0.737 541 K HN 0.123 nan 8.250 nan 0.000 0.458 542 M N -0.914 118.375 119.600 -0.517 0.000 2.428 542 M HA 0.127 4.607 4.480 0.000 0.000 0.239 542 M C 0.739 176.752 176.300 -0.479 0.000 1.121 542 M CA 0.342 55.201 55.300 -0.736 0.000 1.019 542 M CB 1.076 33.606 32.600 -0.117 0.000 1.485 542 M HN 0.358 nan 8.290 nan 0.000 0.484 543 G N 0.233 108.859 108.800 -0.290 0.000 2.159 543 G HA2 -0.275 3.685 3.960 0.000 0.000 0.256 543 G HA3 -0.275 3.685 3.960 0.000 0.000 0.256 543 G C -0.241 174.574 174.900 -0.141 0.000 0.977 543 G CA -0.356 44.661 45.100 -0.138 0.000 0.652 543 G HN 0.483 nan 8.290 nan 0.000 0.531 544 Y N 1.113 121.433 120.300 0.034 0.000 2.425 544 Y HA 0.437 4.987 4.550 0.000 0.000 0.331 544 Y C 1.054 176.983 175.900 0.049 0.000 1.157 544 Y CA 0.130 58.258 58.100 0.046 0.000 1.372 544 Y CB 0.653 39.143 38.460 0.049 0.000 1.253 544 Y HN 0.218 nan 8.280 nan 0.000 0.536 545 E N 4.573 124.880 120.200 0.178 0.000 2.101 545 E HA 0.412 4.762 4.350 0.000 0.000 0.260 545 E C -1.117 175.520 176.600 0.061 0.000 0.897 545 E CA -0.220 56.247 56.400 0.112 0.000 0.744 545 E CB 0.925 30.666 29.700 0.069 0.000 1.140 545 E HN 0.491 nan 8.360 nan 0.000 0.419 546 I N 4.642 125.230 120.570 0.029 0.000 2.418 546 I HA 0.224 4.395 4.170 0.000 0.000 0.287 546 I C -1.480 174.561 176.117 -0.127 0.000 1.008 546 I CA -1.939 59.254 61.300 -0.178 0.000 1.104 546 I CB 1.868 39.517 38.000 -0.586 0.000 1.264 546 I HN 0.375 nan 8.210 nan 0.000 0.438 547 P HA -0.017 nan 4.420 nan 0.000 0.221 547 P C 0.090 177.392 177.300 0.003 0.000 1.155 547 P CA 1.006 64.096 63.100 -0.017 0.000 0.812 547 P CB 0.432 32.120 31.700 -0.020 0.000 0.801 548 E N -1.216 118.934 120.200 -0.084 0.000 2.283 548 E HA 0.217 4.567 4.350 0.000 0.000 0.258 548 E C -0.823 175.731 176.600 -0.076 0.000 0.893 548 E CA -0.649 55.745 56.400 -0.010 0.000 0.798 548 E CB 0.326 30.019 29.700 -0.013 0.000 1.242 548 E HN -0.124 nan 8.360 nan 0.000 0.414 549 Y N 2.208 122.544 120.300 0.061 0.000 2.511 549 Y HA 0.261 4.811 4.550 0.000 0.000 0.279 549 Y C 1.917 177.938 175.900 0.203 0.000 1.157 549 Y CA 0.811 58.984 58.100 0.121 0.000 1.300 549 Y CB 0.972 39.510 38.460 0.130 0.000 1.052 549 Y HN 0.720 nan 8.280 nan 0.000 0.529 550 G N -0.036 108.903 108.800 0.231 0.000 2.712 550 G HA2 -0.029 3.931 3.960 0.000 0.000 0.212 550 G HA3 -0.029 3.931 3.960 0.000 0.000 0.212 550 G C 0.648 175.650 174.900 0.170 0.000 1.142 550 G CA -0.130 45.081 45.100 0.184 0.000 0.789 550 G HN 0.044 nan 8.290 nan 0.000 0.535 551 I N 1.826 122.462 120.570 0.110 0.000 2.845 551 I HA -0.041 4.129 4.170 0.000 0.000 0.290 551 I C 1.232 177.418 176.117 0.116 0.000 1.202 551 I CA 0.047 61.372 61.300 0.042 0.000 1.406 551 I CB 0.003 37.962 38.000 -0.068 0.000 1.383 551 I HN 0.303 nan 8.210 nan 0.000 0.549 552 E N 3.437 123.717 120.200 0.133 0.000 2.265 552 E HA -0.151 4.199 4.350 0.000 0.000 0.196 552 E C 1.499 178.259 176.600 0.268 0.000 0.996 552 E CA 1.425 57.993 56.400 0.281 0.000 0.832 552 E CB 0.186 30.129 29.700 0.405 0.000 0.756 552 E HN 0.793 nan 8.360 nan 0.000 0.491 553 S N -0.220 115.511 115.700 0.052 0.000 2.557 553 S HA 0.068 4.538 4.470 0.000 0.000 0.223 553 S C 1.593 176.137 174.600 -0.093 0.000 0.969 553 S CA -0.378 57.835 58.200 0.022 0.000 0.927 553 S CB 0.206 63.326 63.200 -0.134 0.000 0.806 553 S HN 0.032 nan 8.310 nan 0.000 0.489 554 L N 3.009 124.117 121.223 -0.191 0.000 2.010 554 L HA -0.018 4.322 4.340 0.000 0.000 0.219 554 L C -1.043 175.609 176.870 -0.364 0.000 1.077 554 L CA 1.919 56.543 54.840 -0.360 0.000 0.773 554 L CB -1.646 40.039 42.059 -0.622 0.000 0.892 554 L HN 0.211 nan 8.230 nan 0.000 0.436 555 P HA -0.142 nan 4.420 nan 0.000 0.219 555 P C 1.411 178.619 177.300 -0.153 0.000 1.146 555 P CA 1.471 64.407 63.100 -0.273 0.000 0.808 555 P CB -0.052 31.517 31.700 -0.218 0.000 0.779 556 M N -2.361 117.188 119.600 -0.085 0.000 2.494 556 M HA 0.349 4.829 4.480 0.000 0.000 0.232 556 M C 1.158 177.415 176.300 -0.072 0.000 1.137 556 M CA 0.541 55.825 55.300 -0.028 0.000 1.012 556 M CB -0.657 31.974 32.600 0.053 0.000 1.567 556 M HN -0.023 nan 8.290 nan 0.000 0.486 557 G N -0.300 108.414 108.800 -0.142 0.000 2.141 557 G HA2 -0.175 3.785 3.960 0.000 0.000 0.242 557 G HA3 -0.175 3.785 3.960 0.000 0.000 0.242 557 G C 0.445 175.257 174.900 -0.147 0.000 0.982 557 G CA -0.295 44.701 45.100 -0.174 0.000 0.662 557 G HN 0.732 nan 8.290 nan 0.000 0.527 558 G N -0.755 107.964 108.800 -0.135 0.000 2.380 558 G HA2 0.534 4.494 3.960 0.000 0.000 0.242 558 G HA3 0.534 4.494 3.960 0.000 0.000 0.242 558 G C 1.460 176.265 174.900 -0.158 0.000 1.298 558 G CA 1.354 46.374 45.100 -0.133 0.000 0.878 558 G HN 1.906 nan 8.290 nan 0.000 0.542 559 G N 0.861 109.581 108.800 -0.133 0.000 2.153 559 G HA2 -0.227 3.733 3.960 0.000 0.000 0.252 559 G HA3 -0.227 3.733 3.960 0.000 0.000 0.252 559 G C 0.180 174.977 174.900 -0.171 0.000 0.994 559 G CA 0.599 45.614 45.100 -0.143 0.000 0.698 559 G HN 1.424 nan 8.290 nan 0.000 0.521 560 I N -1.070 119.403 120.570 -0.161 0.000 2.607 560 I HA 0.736 4.906 4.170 0.000 0.000 0.290 560 I C -1.273 174.771 176.117 -0.121 0.000 1.129 560 I CA -0.998 60.202 61.300 -0.166 0.000 1.042 560 I CB 1.873 39.727 38.000 -0.242 0.000 1.242 560 I HN 0.061 nan 8.210 nan 0.000 0.421 561 E N 6.341 126.494 120.200 -0.077 0.000 2.275 561 E HA 0.629 4.980 4.350 0.000 0.000 0.270 561 E C -1.529 175.062 176.600 -0.014 0.000 0.882 561 E CA -0.670 55.706 56.400 -0.039 0.000 0.758 561 E CB 2.827 32.518 29.700 -0.015 0.000 1.195 561 E HN 0.486 nan 8.360 nan 0.000 0.419 562 V N -0.434 119.480 119.914 0.000 0.000 3.114 562 V HA 0.707 4.827 4.120 0.000 0.000 0.308 562 V C 0.026 176.183 176.094 0.105 0.000 1.168 562 V CA -0.887 61.438 62.300 0.043 0.000 1.015 562 V CB 1.492 33.325 31.823 0.017 0.000 1.050 562 V HN 0.757 nan 8.190 nan 0.000 0.433 563 T N -0.240 114.371 114.554 0.095 0.000 2.816 563 T HA 0.452 4.802 4.350 0.000 0.000 0.282 563 T C 1.098 175.934 174.700 0.226 0.000 0.993 563 T CA 0.204 62.353 62.100 0.082 0.000 0.994 563 T CB 1.412 70.285 68.868 0.009 0.000 1.025 563 T HN 0.806 nan 8.240 nan 0.000 0.529 564 V N 1.555 121.569 119.914 0.166 0.000 2.427 564 V HA -0.078 4.042 4.120 0.000 0.000 0.248 564 V C 3.092 179.267 176.094 0.135 0.000 1.051 564 V CA 2.080 64.549 62.300 0.282 0.000 1.048 564 V CB -1.699 30.197 31.823 0.121 0.000 0.666 564 V HN 1.077 nan 8.190 nan 0.000 0.456 565 A N 0.044 122.802 122.820 -0.104 0.000 1.865 565 A HA -0.323 3.997 4.320 0.000 0.000 0.217 565 A C 2.218 179.802 177.584 0.000 0.000 1.191 565 A CA 2.360 54.291 52.037 -0.176 0.000 0.623 565 A CB -0.623 18.100 19.000 -0.460 0.000 0.826 565 A HN 0.539 nan 8.150 nan 0.000 0.444 566 Q N -0.528 119.292 119.800 0.033 0.000 2.084 566 Q HA -0.220 4.120 4.340 0.000 0.000 0.202 566 Q C 1.929 177.984 176.000 0.091 0.000 0.978 566 Q CA 2.401 58.215 55.803 0.017 0.000 0.844 566 Q CB -0.732 27.991 28.738 -0.026 0.000 0.898 566 Q HN 0.837 nan 8.270 nan 0.000 0.426 567 H N -1.207 117.933 119.070 0.117 0.000 2.423 567 H HA -0.059 4.497 4.556 0.000 0.000 0.297 567 H C 1.268 176.784 175.328 0.313 0.000 1.075 567 H CA 1.492 57.686 56.048 0.243 0.000 1.342 567 H CB 0.448 30.283 29.762 0.122 0.000 1.395 567 H HN 0.378 nan 8.280 nan 0.000 0.530 568 T N 0.674 115.365 114.554 0.229 0.000 2.759 568 T HA -0.164 4.186 4.350 0.000 0.000 0.269 568 T C 1.898 176.713 174.700 0.191 0.000 1.042 568 T CA 1.176 63.385 62.100 0.181 0.000 1.140 568 T CB -0.262 68.691 68.868 0.142 0.000 0.864 568 T HN 0.374 nan 8.240 nan 0.000 0.455 569 N N 1.073 119.872 118.700 0.164 0.000 2.149 569 N HA -0.068 4.672 4.740 0.000 0.000 0.188 569 N C 2.140 177.809 175.510 0.265 0.000 1.019 569 N CA 1.456 54.621 53.050 0.191 0.000 0.857 569 N CB -0.735 37.862 38.487 0.183 0.000 0.997 569 N HN 0.489 nan 8.380 nan 0.000 0.426 570 G N -1.008 107.948 108.800 0.260 0.000 2.418 570 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 570 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 570 G C 1.328 176.302 174.900 0.122 0.000 1.158 570 G CA 0.605 45.893 45.100 0.314 0.000 0.771 570 G HN 0.353 nan 8.290 nan 0.000 0.545 571 Y N 0.452 120.791 120.300 0.064 0.000 2.314 571 Y HA -0.070 4.480 4.550 -0.000 0.000 0.293 571 Y C 3.005 178.971 175.900 0.109 0.000 1.129 571 Y CA 1.290 59.417 58.100 0.045 0.000 1.201 571 Y CB -0.132 38.322 38.460 -0.011 0.000 0.999 571 Y HN 0.180 nan 8.280 nan 0.000 0.541 572 Q N 0.401 120.352 119.800 0.252 0.000 2.112 572 Q HA -0.198 4.142 4.340 0.000 0.000 0.206 572 Q C 1.775 177.903 176.000 0.213 0.000 0.987 572 Q CA 2.439 58.373 55.803 0.218 0.000 0.858 572 Q CB -0.495 28.353 28.738 0.184 0.000 0.905 572 Q HN 0.426 nan 8.270 nan 0.000 0.420 573 T N 2.071 116.767 114.554 0.236 0.000 2.708 573 T HA -0.104 4.246 4.350 0.000 0.000 0.266 573 T C 2.078 176.897 174.700 0.198 0.000 1.037 573 T CA 1.481 63.741 62.100 0.268 0.000 1.146 573 T CB -0.285 68.805 68.868 0.370 0.000 0.865 573 T HN 0.242 nan 8.240 nan 0.000 0.435 574 L N 0.691 121.964 121.223 0.083 0.000 2.017 574 L HA -0.120 4.220 4.340 0.000 0.000 0.208 574 L C 3.101 179.984 176.870 0.022 0.000 1.073 574 L CA 1.349 56.159 54.840 -0.050 0.000 0.745 574 L CB -0.770 41.149 42.059 -0.234 0.000 0.894 574 L HN 0.256 nan 8.230 nan 0.000 0.432 575 A N 0.057 122.941 122.820 0.108 0.000 1.883 575 A HA -0.261 4.059 4.320 0.000 0.000 0.217 575 A C 1.753 179.520 177.584 0.305 0.000 1.186 575 A CA 2.051 54.245 52.037 0.262 0.000 0.624 575 A CB -0.752 18.453 19.000 0.343 0.000 0.822 575 A HN 0.437 nan 8.150 nan 0.000 0.444 576 N N 0.705 119.542 118.700 0.228 0.000 2.542 576 N HA 0.001 4.741 4.740 0.000 0.000 0.234 576 N C -0.353 175.262 175.510 0.176 0.000 1.257 576 N CA 0.409 53.583 53.050 0.206 0.000 0.883 576 N CB -1.492 37.125 38.487 0.216 0.000 1.197 576 N HN 0.521 nan 8.380 nan 0.000 0.488 577 N N -1.029 117.775 118.700 0.172 0.000 2.708 577 N HA -0.250 4.490 4.740 0.000 0.000 0.249 577 N C 0.667 176.261 175.510 0.140 0.000 1.097 577 N CA 0.487 53.620 53.050 0.138 0.000 0.710 577 N CB -1.136 37.428 38.487 0.128 0.000 1.032 577 N HN 0.490 nan 8.380 nan 0.000 0.551 578 G N -2.497 106.406 108.800 0.172 0.000 2.195 578 G HA2 -0.266 3.695 3.960 0.000 0.000 0.224 578 G HA3 -0.266 3.695 3.960 0.000 0.000 0.224 578 G C -0.008 175.019 174.900 0.212 0.000 0.990 578 G CA 0.012 45.266 45.100 0.256 0.000 0.639 578 G HN 0.382 nan 8.290 nan 0.000 0.514 579 V N 2.113 122.114 119.914 0.145 0.000 2.334 579 V HA 0.471 4.591 4.120 0.000 0.000 0.267 579 V C 0.385 176.499 176.094 0.034 0.000 1.040 579 V CA -0.941 61.393 62.300 0.057 0.000 0.866 579 V CB 0.594 32.412 31.823 -0.007 0.000 1.019 579 V HN 0.371 nan 8.190 nan 0.000 0.468 580 Y N 5.541 125.796 120.300 -0.075 0.000 2.511 580 Y HA 0.244 4.794 4.550 0.000 0.000 0.332 580 Y C 0.283 176.065 175.900 -0.196 0.000 1.177 580 Y CA 0.215 58.287 58.100 -0.047 0.000 1.422 580 Y CB 0.240 38.698 38.460 -0.004 0.000 1.271 580 Y HN 0.596 nan 8.280 nan 0.000 0.550 581 H N 5.945 124.708 119.070 -0.512 0.000 2.744 581 H HA 0.145 4.701 4.556 0.000 0.000 0.339 581 H C -0.876 174.006 175.328 -0.743 0.000 1.004 581 H CA -0.785 54.995 56.048 -0.447 0.000 1.257 581 H CB 1.621 31.325 29.762 -0.096 0.000 1.552 581 H HN 0.739 nan 8.280 nan 0.000 0.522 582 Q N 3.628 123.141 119.800 -0.478 0.000 2.247 582 Q HA 0.001 4.341 4.340 0.000 0.000 0.288 582 Q C -0.088 175.991 176.000 0.132 0.000 1.079 582 Q CA -0.142 55.545 55.803 -0.193 0.000 0.932 582 Q CB 0.531 29.372 28.738 0.173 0.000 1.133 582 Q HN 0.559 nan 8.270 nan 0.000 0.377 583 K N 4.316 124.774 120.400 0.096 0.000 2.561 583 K HA -0.057 4.263 4.320 0.000 0.000 0.280 583 K C -0.611 176.124 176.600 0.226 0.000 0.975 583 K CA 0.339 56.697 56.287 0.119 0.000 1.024 583 K CB 0.284 32.835 32.500 0.084 0.000 0.883 583 K HN 0.697 nan 8.250 nan 0.000 0.496 584 H N -0.703 118.331 119.070 -0.059 0.000 3.068 584 H HA 0.199 4.755 4.556 -0.000 0.000 0.342 584 H C -1.134 174.175 175.328 -0.031 0.000 1.284 584 H CA -1.048 54.966 56.048 -0.057 0.000 1.181 584 H CB 1.251 30.879 29.762 -0.224 0.000 1.898 584 H HN 0.362 nan 8.280 nan 0.000 0.540 585 V N 1.239 121.175 119.914 0.036 0.000 3.612 585 V HA 0.185 4.305 4.120 0.000 0.000 0.268 585 V C -0.114 175.993 176.094 0.022 0.000 1.365 585 V CA 0.129 62.425 62.300 -0.007 0.000 1.044 585 V CB 0.171 31.985 31.823 -0.015 0.000 0.820 585 V HN 0.523 nan 8.190 nan 0.000 0.444 586 I N 1.433 122.065 120.570 0.103 0.000 2.321 586 I HA 0.337 4.507 4.170 0.000 0.000 0.291 586 I C 1.428 177.709 176.117 0.274 0.000 0.998 586 I CA 0.504 61.895 61.300 0.151 0.000 1.227 586 I CB 1.093 39.175 38.000 0.138 0.000 1.368 586 I HN 0.263 nan 8.210 nan 0.000 0.466 587 S N 5.094 120.911 115.700 0.194 0.000 2.492 587 S HA 0.176 4.646 4.470 0.000 0.000 0.218 587 S C 0.595 175.265 174.600 0.117 0.000 1.016 587 S CA 0.097 58.410 58.200 0.188 0.000 0.916 587 S CB 0.503 63.780 63.200 0.128 0.000 0.791 587 S HN 0.657 nan 8.310 nan 0.000 0.513 588 K N 0.016 120.492 120.400 0.127 0.000 2.572 588 K HA 0.557 4.877 4.320 0.000 0.000 0.263 588 K C -2.250 174.417 176.600 0.110 0.000 0.932 588 K CA -0.571 55.753 56.287 0.062 0.000 0.838 588 K CB 1.395 33.904 32.500 0.015 0.000 1.366 588 K HN 0.278 nan 8.250 nan 0.000 0.425 589 I N 2.813 123.449 120.570 0.110 0.000 2.436 589 I HA 0.390 4.560 4.170 0.000 0.000 0.289 589 I C -0.696 175.448 176.117 0.044 0.000 1.010 589 I CA -0.736 60.607 61.300 0.071 0.000 1.098 589 I CB 2.106 40.127 38.000 0.036 0.000 1.266 589 I HN 0.554 nan 8.210 nan 0.000 0.434 590 E N 3.839 124.085 120.200 0.076 0.000 2.227 590 E HA 0.694 5.044 4.350 0.000 0.000 0.268 590 E C -0.587 176.087 176.600 0.125 0.000 0.907 590 E CA -0.892 55.545 56.400 0.062 0.000 0.786 590 E CB 2.327 32.039 29.700 0.021 0.000 1.191 590 E HN 0.704 nan 8.360 nan 0.000 0.411 591 A N 1.520 124.368 122.820 0.047 0.000 2.406 591 A HA 0.395 4.715 4.320 0.000 0.000 0.243 591 A C 1.323 178.815 177.584 -0.154 0.000 1.082 591 A CA 0.534 52.470 52.037 -0.167 0.000 0.786 591 A CB 0.269 19.193 19.000 -0.126 0.000 1.029 591 A HN 0.837 nan 8.150 nan 0.000 0.495 592 A N 0.962 123.645 122.820 -0.229 0.000 1.940 592 A HA -0.249 4.071 4.320 0.000 0.000 0.221 592 A C 1.469 179.005 177.584 -0.080 0.000 1.190 592 A CA 2.447 54.405 52.037 -0.132 0.000 0.647 592 A CB -0.828 18.089 19.000 -0.137 0.000 0.821 592 A HN 0.970 nan 8.150 nan 0.000 0.457 593 D N -2.713 117.641 120.400 -0.076 0.000 2.363 593 D HA 0.294 4.935 4.640 0.000 0.000 0.226 593 D C 1.171 177.453 176.300 -0.029 0.000 1.020 593 D CA 1.203 55.177 54.000 -0.043 0.000 0.892 593 D CB -0.394 40.385 40.800 -0.034 0.000 0.900 593 D HN 0.918 nan 8.370 nan 0.000 0.531 594 G N -0.076 108.705 108.800 -0.031 0.000 2.218 594 G HA2 -0.272 3.688 3.960 0.000 0.000 0.216 594 G HA3 -0.272 3.688 3.960 0.000 0.000 0.216 594 G C 0.297 175.189 174.900 -0.013 0.000 0.994 594 G CA -0.287 44.802 45.100 -0.018 0.000 0.637 594 G HN 0.408 nan 8.290 nan 0.000 0.505 595 R N 0.325 120.819 120.500 -0.010 0.000 2.585 595 R HA 0.366 4.706 4.340 0.000 0.000 0.275 595 R C 0.326 176.616 176.300 -0.016 0.000 1.018 595 R CA 0.159 56.259 56.100 -0.000 0.000 1.072 595 R CB 0.889 31.203 30.300 0.023 0.000 0.953 595 R HN 0.089 nan 8.270 nan 0.000 0.419 596 V N 4.932 124.832 119.914 -0.023 0.000 2.372 596 V HA -0.006 4.114 4.120 0.000 0.000 0.261 596 V C 1.200 177.235 176.094 -0.100 0.000 1.055 596 V CA -0.024 62.247 62.300 -0.047 0.000 0.930 596 V CB 1.210 33.006 31.823 -0.044 0.000 1.031 596 V HN 0.704 nan 8.190 nan 0.000 0.479 597 V N 4.867 124.669 119.914 -0.188 0.000 2.407 597 V HA 0.007 4.127 4.120 0.000 0.000 0.245 597 V C 0.297 176.294 176.094 -0.162 0.000 1.041 597 V CA 1.336 63.340 62.300 -0.493 0.000 1.040 597 V CB -0.263 31.204 31.823 -0.594 0.000 0.671 597 V HN 0.833 nan 8.190 nan 0.000 0.455 598 Y N -0.572 119.638 120.300 -0.150 0.000 2.519 598 Y HA 0.616 5.166 4.550 0.000 0.000 0.336 598 Y C -0.932 174.954 175.900 -0.024 0.000 1.089 598 Y CA -0.947 57.118 58.100 -0.057 0.000 1.025 598 Y CB 1.619 40.056 38.460 -0.037 0.000 1.318 598 Y HN 0.098 nan 8.280 nan 0.000 0.452 599 E N 4.321 123.966 120.200 -0.925 0.000 2.321 599 E HA 0.186 4.536 4.350 0.000 0.000 0.278 599 E C -2.094 173.906 176.600 -0.998 0.000 0.902 599 E CA -0.984 54.957 56.400 -0.765 0.000 0.758 599 E CB 1.530 31.038 29.700 -0.320 0.000 1.213 599 E HN 0.660 nan 8.360 nan 0.000 0.426 600 Y N 3.353 123.194 120.300 -0.765 0.000 2.526 600 Y HA 0.062 4.612 4.550 -0.000 0.000 0.330 600 Y C -0.438 175.278 175.900 -0.307 0.000 1.156 600 Y CA 0.480 58.306 58.100 -0.456 0.000 1.419 600 Y CB 0.710 38.985 38.460 -0.307 0.000 1.250 600 Y HN 0.440 nan 8.280 nan 0.000 0.540 601 Q N 5.549 124.749 119.800 -1.001 0.000 2.333 601 Q HA 0.188 4.528 4.340 0.000 0.000 0.265 601 Q C -1.439 173.954 176.000 -1.011 0.000 0.989 601 Q CA -1.018 54.331 55.803 -0.756 0.000 0.842 601 Q CB 1.062 29.567 28.738 -0.387 0.000 1.262 601 Q HN 0.818 nan 8.270 nan 0.000 0.451 602 D N 3.249 123.279 120.400 -0.617 0.000 2.390 602 D HA 0.084 4.724 4.640 0.000 0.000 0.249 602 D C -1.009 175.227 176.300 -0.108 0.000 1.144 602 D CA 0.364 54.220 54.000 -0.239 0.000 0.880 602 D CB 0.621 41.460 40.800 0.065 0.000 1.182 602 D HN 0.329 nan 8.370 nan 0.000 0.451 603 K N 5.023 125.411 120.400 -0.021 0.000 2.624 603 K HA 0.296 4.616 4.320 0.000 0.000 0.200 603 K C -2.333 174.302 176.600 0.058 0.000 1.036 603 K CA -1.541 54.756 56.287 0.016 0.000 1.029 603 K CB 1.616 34.122 32.500 0.010 0.000 1.317 603 K HN 0.377 nan 8.250 nan 0.000 0.555 604 P HA 0.084 nan 4.420 nan 0.000 0.271 604 P C -0.524 176.767 177.300 -0.015 0.000 1.216 604 P CA -0.333 62.709 63.100 -0.096 0.000 0.776 604 P CB 1.139 32.786 31.700 -0.088 0.000 0.881 605 V N 3.241 123.164 119.914 0.014 0.000 2.577 605 V HA 0.179 4.299 4.120 0.000 0.000 0.303 605 V C 0.120 176.226 176.094 0.021 0.000 1.042 605 V CA -0.633 61.689 62.300 0.035 0.000 0.872 605 V CB 1.726 33.585 31.823 0.060 0.000 0.998 605 V HN 0.426 nan 8.190 nan 0.000 0.423 606 Q N 3.221 123.018 119.800 -0.004 0.000 2.431 606 Q HA 0.243 4.583 4.340 0.000 0.000 0.234 606 Q C 0.451 176.428 176.000 -0.039 0.000 1.203 606 Q CA 0.259 56.068 55.803 0.009 0.000 0.902 606 Q CB 0.843 29.589 28.738 0.013 0.000 1.455 606 Q HN 0.644 nan 8.270 nan 0.000 0.515 607 V N 3.866 123.758 119.914 -0.037 0.000 2.346 607 V HA -0.081 4.039 4.120 0.000 0.000 0.244 607 V C 0.143 176.059 176.094 -0.298 0.000 1.037 607 V CA 1.230 63.397 62.300 -0.222 0.000 1.029 607 V CB -0.384 31.303 31.823 -0.227 0.000 0.663 607 V HN 0.609 nan 8.190 nan 0.000 0.454 608 Y N -0.158 120.214 120.300 0.120 0.000 2.549 608 Y HA 0.522 5.072 4.550 -0.000 0.000 0.339 608 Y C 0.811 176.771 175.900 0.100 0.000 1.053 608 Y CA -0.836 57.361 58.100 0.163 0.000 1.105 608 Y CB 1.179 39.724 38.460 0.141 0.000 1.258 608 Y HN 0.058 nan 8.280 nan 0.000 0.478 609 S N 0.712 116.569 115.700 0.263 0.000 2.589 609 S HA 0.126 4.596 4.470 0.000 0.000 0.265 609 S C 0.795 175.487 174.600 0.154 0.000 1.342 609 S CA -0.664 57.633 58.200 0.161 0.000 1.005 609 S CB 0.908 64.190 63.200 0.138 0.000 0.909 609 S HN 0.781 nan 8.310 nan 0.000 0.555 610 K N 1.066 121.533 120.400 0.112 0.000 2.152 610 K HA -0.128 4.193 4.320 0.000 0.000 0.206 610 K C 2.437 179.082 176.600 0.074 0.000 1.048 610 K CA 1.290 57.632 56.287 0.092 0.000 0.933 610 K CB -0.758 31.788 32.500 0.076 0.000 0.721 610 K HN 0.740 nan 8.250 nan 0.000 0.447 611 A N 1.209 124.076 122.820 0.077 0.000 1.883 611 A HA -0.189 4.131 4.320 0.000 0.000 0.217 611 A C 2.291 179.908 177.584 0.055 0.000 1.186 611 A CA 2.202 54.279 52.037 0.066 0.000 0.624 611 A CB -1.019 18.035 19.000 0.089 0.000 0.822 611 A HN 0.254 nan 8.150 nan 0.000 0.444 612 T N 0.059 114.659 114.554 0.077 0.000 2.737 612 T HA 0.039 4.389 4.350 0.000 0.000 0.265 612 T C 2.254 176.932 174.700 -0.036 0.000 1.038 612 T CA 1.569 63.695 62.100 0.043 0.000 1.144 612 T CB -0.465 68.476 68.868 0.121 0.000 0.866 612 T HN 0.602 nan 8.240 nan 0.000 0.434 613 A N 1.856 124.668 122.820 -0.013 0.000 1.877 613 A HA -0.138 4.182 4.320 0.000 0.000 0.216 613 A C 2.640 180.181 177.584 -0.071 0.000 1.186 613 A CA 2.357 54.349 52.037 -0.075 0.000 0.620 613 A CB -1.316 17.690 19.000 0.009 0.000 0.822 613 A HN 0.630 nan 8.150 nan 0.000 0.443 614 T N -1.645 112.898 114.554 -0.019 0.000 2.867 614 T HA -0.033 4.317 4.350 0.000 0.000 0.268 614 T C 1.803 176.472 174.700 -0.050 0.000 1.057 614 T CA 1.355 63.443 62.100 -0.019 0.000 1.136 614 T CB -0.572 68.303 68.868 0.012 0.000 0.874 614 T HN 0.322 nan 8.240 nan 0.000 0.466 615 I N 0.430 120.976 120.570 -0.040 0.000 2.179 615 I HA -0.104 4.066 4.170 0.000 0.000 0.242 615 I C 2.697 178.789 176.117 -0.041 0.000 1.088 615 I CA 1.495 62.787 61.300 -0.014 0.000 1.357 615 I CB -0.407 37.605 38.000 0.020 0.000 1.051 615 I HN 0.213 nan 8.210 nan 0.000 0.409 616 M N 0.686 120.230 119.600 -0.094 0.000 2.117 616 M HA -0.246 4.234 4.480 0.000 0.000 0.262 616 M C 2.226 178.434 176.300 -0.153 0.000 1.065 616 M CA 1.906 57.129 55.300 -0.129 0.000 1.114 616 M CB -0.458 32.025 32.600 -0.196 0.000 1.361 616 M HN 0.130 nan 8.290 nan 0.000 0.408 617 Q N -0.827 118.842 119.800 -0.219 0.000 2.133 617 Q HA -0.161 4.179 4.340 0.000 0.000 0.208 617 Q C 2.031 177.904 176.000 -0.211 0.000 0.991 617 Q CA 1.734 57.312 55.803 -0.376 0.000 0.867 617 Q CB -0.872 27.514 28.738 -0.586 0.000 0.911 617 Q HN 0.739 nan 8.270 nan 0.000 0.417 618 G N 0.322 109.069 108.800 -0.088 0.000 2.422 618 G HA2 -0.174 3.786 3.960 0.000 0.000 0.218 618 G HA3 -0.174 3.786 3.960 0.000 0.000 0.218 618 G C 1.352 176.258 174.900 0.011 0.000 1.140 618 G CA 0.418 45.519 45.100 0.001 0.000 0.775 618 G HN 0.160 nan 8.290 nan 0.000 0.545 619 L N -0.097 121.117 121.223 -0.013 0.000 2.027 619 L HA 0.044 4.384 4.340 0.000 0.000 0.206 619 L C 2.804 179.671 176.870 -0.006 0.000 1.074 619 L CA 0.662 55.492 54.840 -0.015 0.000 0.745 619 L CB -0.311 41.720 42.059 -0.048 0.000 0.898 619 L HN 0.159 nan 8.230 nan 0.000 0.433 620 L N -0.674 120.536 121.223 -0.023 0.000 2.217 620 L HA -0.150 4.190 4.340 0.000 0.000 0.211 620 L C 2.742 179.627 176.870 0.025 0.000 1.107 620 L CA 0.690 55.534 54.840 0.007 0.000 0.783 620 L CB -0.540 41.521 42.059 0.003 0.000 0.919 620 L HN 0.289 nan 8.230 nan 0.000 0.442 621 R N 0.764 121.273 120.500 0.015 0.000 2.091 621 R HA -0.175 4.165 4.340 0.000 0.000 0.238 621 R C 1.926 178.273 176.300 0.079 0.000 1.136 621 R CA 1.602 57.746 56.100 0.074 0.000 0.959 621 R CB -0.020 30.332 30.300 0.086 0.000 0.856 621 R HN 0.378 nan 8.270 nan 0.000 0.437 622 E N 0.229 120.463 120.200 0.056 0.000 2.285 622 E HA -0.081 4.269 4.350 0.000 0.000 0.194 622 E C 2.112 178.738 176.600 0.043 0.000 0.997 622 E CA 0.677 57.108 56.400 0.052 0.000 0.845 622 E CB 0.044 29.771 29.700 0.045 0.000 0.782 622 E HN 0.223 nan 8.360 nan 0.000 0.491 623 V N 1.952 121.892 119.914 0.043 0.000 2.282 623 V HA -0.269 3.851 4.120 0.000 0.000 0.249 623 V C 2.420 178.534 176.094 0.034 0.000 1.057 623 V CA 1.623 63.946 62.300 0.037 0.000 1.032 623 V CB -0.491 31.361 31.823 0.050 0.000 0.645 623 V HN 0.241 nan 8.190 nan 0.000 0.447 624 L N 0.418 121.674 121.223 0.055 0.000 2.131 624 L HA -0.071 4.269 4.340 0.000 0.000 0.206 624 L C 2.618 179.523 176.870 0.058 0.000 1.087 624 L CA 1.665 56.547 54.840 0.070 0.000 0.767 624 L CB -0.669 41.463 42.059 0.122 0.000 0.917 624 L HN 0.549 nan 8.230 nan 0.000 0.441 625 S N -0.927 114.809 115.700 0.060 0.000 2.461 625 S HA -0.107 4.363 4.470 0.000 0.000 0.228 625 S C 2.075 176.688 174.600 0.021 0.000 1.005 625 S CA 0.745 58.971 58.200 0.043 0.000 0.942 625 S CB -0.278 62.957 63.200 0.059 0.000 0.776 625 S HN 0.478 nan 8.310 nan 0.000 0.514 626 S N 1.617 117.325 115.700 0.014 0.000 2.453 626 S HA 0.079 4.549 4.470 0.000 0.000 0.231 626 S C 1.028 175.612 174.600 -0.027 0.000 1.005 626 S CA 0.407 58.603 58.200 -0.007 0.000 0.949 626 S CB -0.685 62.504 63.200 -0.019 0.000 0.774 626 S HN 0.594 nan 8.310 nan 0.000 0.510 627 R N -0.696 119.796 120.500 -0.014 0.000 3.946 627 R HA -0.140 4.200 4.340 0.000 0.000 0.329 627 R C 0.749 177.065 176.300 0.027 0.000 1.209 627 R CA 0.636 56.737 56.100 0.003 0.000 0.909 627 R CB -2.445 27.853 30.300 -0.003 0.000 1.355 627 R HN 0.446 nan 8.270 nan 0.000 0.539 628 V N -0.553 119.316 119.914 -0.075 0.000 2.379 628 V HA -0.171 3.949 4.120 0.000 0.000 0.245 628 V C 2.212 178.280 176.094 -0.043 0.000 1.044 628 V CA 2.358 64.550 62.300 -0.179 0.000 1.036 628 V CB -0.172 31.293 31.823 -0.596 0.000 0.664 628 V HN 0.644 nan 8.190 nan 0.000 0.453 629 T N -4.367 110.201 114.554 0.023 0.000 3.044 629 T HA 0.223 4.573 4.350 0.000 0.000 0.260 629 T C 0.468 175.331 174.700 0.272 0.000 1.019 629 T CA 0.496 62.661 62.100 0.109 0.000 0.921 629 T CB 0.445 69.331 68.868 0.031 0.000 1.053 629 T HN 0.391 nan 8.240 nan 0.000 0.533 630 T N 1.008 115.687 114.554 0.208 0.000 3.097 630 T HA 0.390 4.740 4.350 0.000 0.000 0.332 630 T C 0.672 175.282 174.700 -0.150 0.000 1.269 630 T CA 0.101 62.205 62.100 0.006 0.000 1.076 630 T CB 1.655 70.528 68.868 0.007 0.000 1.209 630 T HN 0.157 nan 8.240 nan 0.000 0.474 631 T N 2.315 116.610 114.554 -0.432 0.000 3.148 631 T HA 0.089 4.439 4.350 0.000 0.000 0.253 631 T C 1.657 176.223 174.700 -0.223 0.000 1.134 631 T CA 0.284 62.164 62.100 -0.365 0.000 1.051 631 T CB -0.683 67.879 68.868 -0.510 0.000 0.959 631 T HN 0.591 nan 8.240 nan 0.000 0.525 632 F N 2.685 122.468 119.950 -0.278 0.000 2.085 632 F HA -0.231 4.296 4.527 -0.000 0.000 0.299 632 F C 2.286 177.897 175.800 -0.315 0.000 1.096 632 F CA 2.098 59.921 58.000 -0.295 0.000 1.227 632 F CB -0.164 38.661 39.000 -0.292 0.000 0.983 632 F HN 0.156 nan 8.300 nan 0.000 0.482 633 K N -0.065 120.149 120.400 -0.310 0.000 2.057 633 K HA -0.156 4.164 4.320 0.000 0.000 0.207 633 K C 2.130 178.498 176.600 -0.388 0.000 1.049 633 K CA 1.771 57.829 56.287 -0.382 0.000 0.931 633 K CB -0.289 32.130 32.500 -0.135 0.000 0.714 633 K HN 0.326 nan 8.250 nan 0.000 0.440 634 S N 1.392 116.918 115.700 -0.289 0.000 2.368 634 S HA -0.111 4.359 4.470 0.000 0.000 0.225 634 S C 1.605 176.013 174.600 -0.319 0.000 1.030 634 S CA 1.303 59.352 58.200 -0.252 0.000 0.999 634 S CB -0.454 62.631 63.200 -0.192 0.000 0.844 634 S HN 0.395 nan 8.310 nan 0.000 0.459 635 N N 1.493 119.954 118.700 -0.398 0.000 2.058 635 N HA -0.050 4.690 4.740 0.000 0.000 0.191 635 N C 1.731 176.925 175.510 -0.527 0.000 1.037 635 N CA 0.937 53.732 53.050 -0.425 0.000 0.848 635 N CB -0.650 37.580 38.487 -0.429 0.000 1.021 635 N HN 0.239 nan 8.380 nan 0.000 0.422 636 L N 1.618 122.390 121.223 -0.751 0.000 2.093 636 L HA -0.054 4.286 4.340 0.000 0.000 0.208 636 L C 2.054 178.636 176.870 -0.480 0.000 1.085 636 L CA 1.622 56.008 54.840 -0.757 0.000 0.755 636 L CB -1.130 40.209 42.059 -1.201 0.000 0.904 636 L HN 0.088 nan 8.230 nan 0.000 0.435 637 T N -0.864 113.447 114.554 -0.405 0.000 2.665 637 T HA -0.195 4.155 4.350 0.000 0.000 0.268 637 T C 1.969 176.542 174.700 -0.213 0.000 1.035 637 T CA 1.830 63.778 62.100 -0.253 0.000 1.151 637 T CB -0.361 68.385 68.868 -0.203 0.000 0.862 637 T HN 0.427 nan 8.240 nan 0.000 0.438 638 S N 1.256 116.816 115.700 -0.233 0.000 2.368 638 S HA 0.047 4.517 4.470 0.000 0.000 0.225 638 S C 2.064 176.544 174.600 -0.200 0.000 1.030 638 S CA 0.895 58.980 58.200 -0.192 0.000 0.999 638 S CB -0.436 62.653 63.200 -0.184 0.000 0.844 638 S HN 0.365 nan 8.310 nan 0.000 0.459 639 L N 0.449 121.508 121.223 -0.273 0.000 2.093 639 L HA 0.059 4.399 4.340 0.000 0.000 0.208 639 L C 0.914 177.669 176.870 -0.192 0.000 1.085 639 L CA 0.863 55.543 54.840 -0.267 0.000 0.755 639 L CB -0.248 41.571 42.059 -0.401 0.000 0.904 639 L HN 0.293 nan 8.230 nan 0.000 0.435 640 N N -1.257 117.329 118.700 -0.189 0.000 2.946 640 N HA 0.086 4.826 4.740 0.000 0.000 0.213 640 N C -2.163 173.280 175.510 -0.112 0.000 1.440 640 N CA -0.569 52.407 53.050 -0.124 0.000 0.745 640 N CB 1.133 39.553 38.487 -0.111 0.000 1.471 640 N HN -0.223 nan 8.380 nan 0.000 0.569 641 P HA -0.152 nan 4.420 nan 0.000 0.216 641 P C 1.085 178.362 177.300 -0.038 0.000 1.150 641 P CA 1.387 64.440 63.100 -0.078 0.000 0.837 641 P CB 0.305 31.968 31.700 -0.063 0.000 0.786 642 T N 0.345 114.886 114.554 -0.021 0.000 2.821 642 T HA -0.087 4.263 4.350 0.000 0.000 0.267 642 T C 1.788 176.507 174.700 0.032 0.000 1.046 642 T CA 0.790 62.894 62.100 0.005 0.000 1.139 642 T CB -0.756 68.117 68.868 0.008 0.000 0.871 642 T HN -0.009 nan 8.240 nan 0.000 0.454 643 L N 1.580 122.826 121.223 0.038 0.000 2.093 643 L HA 0.176 4.516 4.340 0.000 0.000 0.208 643 L C 2.529 179.526 176.870 0.212 0.000 1.085 643 L CA 1.540 56.441 54.840 0.102 0.000 0.755 643 L CB -0.985 41.119 42.059 0.076 0.000 0.904 643 L HN 0.211 nan 8.230 nan 0.000 0.435 644 A N -0.639 122.217 122.820 0.060 0.000 2.070 644 A HA -0.178 4.142 4.320 0.000 0.000 0.220 644 A C 1.898 179.580 177.584 0.163 0.000 1.159 644 A CA 1.630 53.687 52.037 0.034 0.000 0.656 644 A CB -0.687 18.225 19.000 -0.146 0.000 0.800 644 A HN 0.607 nan 8.150 nan 0.000 0.453 645 N N 0.338 119.103 118.700 0.108 0.000 2.463 645 N HA 0.132 4.872 4.740 0.000 0.000 0.181 645 N C 0.907 176.467 175.510 0.084 0.000 1.078 645 N CA 0.751 53.854 53.050 0.088 0.000 0.902 645 N CB -0.483 38.027 38.487 0.039 0.000 0.970 645 N HN 0.504 nan 8.380 nan 0.000 0.451 646 A N 0.831 123.696 122.820 0.075 0.000 2.504 646 A HA -0.052 4.269 4.320 0.000 0.000 0.242 646 A C 0.285 177.807 177.584 -0.104 0.000 1.100 646 A CA 0.120 52.097 52.037 -0.101 0.000 0.786 646 A CB 0.032 18.842 19.000 -0.317 0.000 1.050 646 A HN 0.081 nan 8.150 nan 0.000 0.512 647 D N 0.320 120.596 120.400 -0.207 0.000 2.524 647 D HA 0.326 4.966 4.640 0.000 0.000 0.222 647 D C -1.122 175.222 176.300 0.073 0.000 1.142 647 D CA -0.045 53.946 54.000 -0.014 0.000 0.973 647 D CB -0.316 40.468 40.800 -0.026 0.000 1.025 647 D HN 0.364 nan 8.370 nan 0.000 0.519 648 W N 3.954 125.362 121.300 0.180 0.000 2.315 648 W HA 0.385 5.045 4.660 0.000 0.000 0.316 648 W C 0.644 177.274 176.519 0.186 0.000 1.211 648 W CA -0.824 56.630 57.345 0.183 0.000 1.201 648 W CB 0.593 30.137 29.460 0.141 0.000 1.184 648 W HN 0.203 nan 8.180 nan 0.000 0.544 649 I N 1.262 122.069 120.570 0.395 0.000 2.934 649 I HA 1.076 5.246 4.170 0.000 0.000 0.306 649 I C 0.078 176.282 176.117 0.146 0.000 1.110 649 I CA -0.920 60.483 61.300 0.172 0.000 1.019 649 I CB 2.374 40.326 38.000 -0.080 0.000 1.227 649 I HN 0.526 nan 8.210 nan 0.000 0.434 650 G N 2.366 111.214 108.800 0.079 0.000 2.441 650 G HA2 0.577 4.537 3.960 0.000 0.000 0.294 650 G HA3 0.577 4.537 3.960 0.000 0.000 0.294 650 G C -2.217 172.701 174.900 0.031 0.000 1.393 650 G CA -0.814 44.298 45.100 0.020 0.000 0.796 650 G HN 0.796 nan 8.290 nan 0.000 0.494 651 K N -0.377 120.005 120.400 -0.030 0.000 2.562 651 K HA 0.726 5.046 4.320 0.000 0.000 0.267 651 K C -0.275 176.325 176.600 0.001 0.000 0.938 651 K CA -0.187 56.121 56.287 0.034 0.000 0.840 651 K CB 1.763 34.357 32.500 0.157 0.000 1.390 651 K HN 1.019 nan 8.250 nan 0.000 0.428 652 T N -0.632 113.955 114.554 0.056 0.000 2.945 652 T HA 0.903 5.253 4.350 0.000 0.000 0.286 652 T C 0.109 174.884 174.700 0.125 0.000 1.025 652 T CA -0.732 61.419 62.100 0.085 0.000 1.039 652 T CB 1.767 70.675 68.868 0.068 0.000 1.068 652 T HN 0.622 nan 8.240 nan 0.000 0.497 653 G N 0.093 108.998 108.800 0.175 0.000 2.706 653 G HA2 0.604 4.564 3.960 0.000 0.000 0.297 653 G HA3 0.604 4.564 3.960 0.000 0.000 0.297 653 G C -1.324 173.690 174.900 0.191 0.000 1.403 653 G CA -0.837 44.365 45.100 0.170 0.000 0.954 653 G HN 0.850 nan 8.290 nan 0.000 0.500 654 T N 0.912 115.542 114.554 0.125 0.000 2.928 654 T HA 0.614 4.964 4.350 0.000 0.000 0.296 654 T C 0.492 175.242 174.700 0.083 0.000 1.000 654 T CA -0.478 61.674 62.100 0.087 0.000 0.989 654 T CB 1.504 70.380 68.868 0.013 0.000 1.005 654 T HN 0.937 nan 8.240 nan 0.000 0.442 655 T N 0.941 115.554 114.554 0.099 0.000 2.754 655 T HA 0.242 4.592 4.350 0.000 0.000 0.286 655 T C 1.328 176.052 174.700 0.040 0.000 0.997 655 T CA -0.608 61.541 62.100 0.080 0.000 0.982 655 T CB 0.522 69.457 68.868 0.113 0.000 1.027 655 T HN 0.323 nan 8.240 nan 0.000 0.529 656 N N 0.513 119.232 118.700 0.032 0.000 2.223 656 N HA -0.079 4.661 4.740 0.000 0.000 0.185 656 N C 1.254 176.771 175.510 0.011 0.000 1.016 656 N CA 0.992 54.052 53.050 0.018 0.000 0.863 656 N CB -0.163 38.334 38.487 0.016 0.000 0.983 656 N HN 0.593 nan 8.380 nan 0.000 0.429 657 Q N 0.781 120.593 119.800 0.019 0.000 2.225 657 Q HA 0.104 4.444 4.340 0.000 0.000 0.259 657 Q C -0.708 175.300 176.000 0.013 0.000 0.872 657 Q CA -0.134 55.679 55.803 0.016 0.000 1.042 657 Q CB 0.392 29.146 28.738 0.027 0.000 1.142 657 Q HN 0.159 nan 8.270 nan 0.000 0.463 658 D N 0.660 121.061 120.400 0.002 0.000 2.911 658 D HA -0.205 4.435 4.640 0.000 0.000 0.227 658 D C 0.602 176.888 176.300 -0.023 0.000 1.164 658 D CA 1.008 54.999 54.000 -0.016 0.000 0.782 658 D CB -0.581 40.203 40.800 -0.026 0.000 1.094 658 D HN 0.513 nan 8.370 nan 0.000 0.425 659 E N -0.356 119.849 120.200 0.009 0.000 2.152 659 E HA -0.032 4.318 4.350 0.000 0.000 0.192 659 E C 0.496 177.084 176.600 -0.020 0.000 0.983 659 E CA 0.667 57.077 56.400 0.016 0.000 0.818 659 E CB 0.203 29.944 29.700 0.069 0.000 0.758 659 E HN 0.355 nan 8.360 nan 0.000 0.467 660 N N 0.303 119.008 118.700 0.009 0.000 2.336 660 N HA 0.251 4.991 4.740 0.000 0.000 0.290 660 N C -0.967 174.511 175.510 -0.053 0.000 1.058 660 N CA -0.306 52.726 53.050 -0.030 0.000 0.865 660 N CB 1.873 40.562 38.487 0.337 0.000 1.581 660 N HN -0.099 nan 8.380 nan 0.000 0.480 661 M N 1.021 120.432 119.600 -0.315 0.000 2.456 661 M HA 0.475 4.955 4.480 0.000 0.000 0.324 661 M C -1.189 174.949 176.300 -0.270 0.000 1.124 661 M CA -0.267 54.937 55.300 -0.160 0.000 0.959 661 M CB 1.705 34.181 32.600 -0.206 0.000 1.692 661 M HN 0.445 nan 8.290 nan 0.000 0.444 662 W N 2.797 124.083 121.300 -0.024 0.000 2.785 662 W HA 0.681 5.341 4.660 -0.000 0.000 0.333 662 W C -1.250 175.255 176.519 -0.024 0.000 1.062 662 W CA -0.550 56.814 57.345 0.030 0.000 1.233 662 W CB 1.527 31.051 29.460 0.106 0.000 1.413 662 W HN 0.466 nan 8.180 nan 0.000 0.489 663 L N 4.983 126.302 121.223 0.160 0.000 2.404 663 L HA 0.598 4.938 4.340 0.000 0.000 0.272 663 L C -1.187 175.671 176.870 -0.021 0.000 0.980 663 L CA -0.896 53.958 54.840 0.024 0.000 0.836 663 L CB 0.999 43.011 42.059 -0.078 0.000 1.238 663 L HN 0.234 nan 8.230 nan 0.000 0.408 664 M N 6.676 126.186 119.600 -0.149 0.000 2.205 664 M HA 0.499 4.979 4.480 0.000 0.000 0.344 664 M C -1.024 175.123 176.300 -0.255 0.000 1.085 664 M CA -0.301 54.810 55.300 -0.316 0.000 1.001 664 M CB 1.207 33.206 32.600 -1.002 0.000 1.626 664 M HN 0.469 nan 8.290 nan 0.000 0.442 665 L N 1.898 123.059 121.223 -0.104 0.000 2.362 665 L HA 0.664 5.004 4.340 0.000 0.000 0.275 665 L C -0.119 176.902 176.870 0.251 0.000 0.998 665 L CA -0.370 54.491 54.840 0.035 0.000 0.820 665 L CB 2.185 44.215 42.059 -0.048 0.000 1.270 665 L HN 0.645 nan 8.230 nan 0.000 0.415 666 S N 0.214 116.108 115.700 0.323 0.000 2.542 666 S HA 0.719 5.189 4.470 0.000 0.000 0.293 666 S C -0.211 174.587 174.600 0.330 0.000 1.089 666 S CA -0.749 57.678 58.200 0.378 0.000 0.961 666 S CB 2.226 65.663 63.200 0.394 0.000 1.062 666 S HN 0.725 nan 8.310 nan 0.000 0.483 667 T N -0.781 113.859 114.554 0.144 0.000 2.937 667 T HA 0.525 4.875 4.350 0.000 0.000 0.283 667 T C -2.374 172.200 174.700 -0.210 0.000 1.012 667 T CA -2.222 59.794 62.100 -0.141 0.000 0.997 667 T CB 0.791 69.415 68.868 -0.407 0.000 1.136 667 T HN 0.154 nan 8.240 nan 0.000 0.551 668 P HA -0.063 nan 4.420 nan 0.000 0.217 668 P C 1.406 178.601 177.300 -0.176 0.000 1.148 668 P CA 1.143 63.822 63.100 -0.701 0.000 0.828 668 P CB 0.101 31.356 31.700 -0.741 0.000 0.783 669 R N -1.756 118.666 120.500 -0.130 0.000 2.112 669 R HA 0.204 4.544 4.340 0.000 0.000 0.216 669 R C 0.779 177.071 176.300 -0.013 0.000 1.080 669 R CA 0.560 56.625 56.100 -0.058 0.000 0.996 669 R CB -0.090 30.161 30.300 -0.082 0.000 0.902 669 R HN 0.220 nan 8.270 nan 0.000 0.449 670 L N 0.000 121.250 121.223 0.044 0.000 2.354 670 L HA 0.438 4.778 4.340 0.000 0.000 0.264 670 L C -0.619 176.390 176.870 0.232 0.000 1.008 670 L CA -0.743 54.129 54.840 0.053 0.000 0.819 670 L CB 2.523 44.460 42.059 -0.204 0.000 1.339 670 L HN -0.140 nan 8.230 nan 0.000 0.420 671 T N 2.471 117.149 114.554 0.207 0.000 2.848 671 T HA 0.561 4.911 4.350 0.000 0.000 0.285 671 T C -1.126 173.732 174.700 0.262 0.000 0.995 671 T CA -0.339 61.924 62.100 0.273 0.000 0.970 671 T CB 1.884 70.895 68.868 0.238 0.000 0.976 671 T HN 0.246 nan 8.240 nan 0.000 0.441 672 L N 3.403 124.824 121.223 0.330 0.000 2.325 672 L HA 0.801 5.141 4.340 0.000 0.000 0.281 672 L C 0.185 177.160 176.870 0.175 0.000 1.004 672 L CA -0.039 54.969 54.840 0.281 0.000 0.823 672 L CB 1.064 43.373 42.059 0.417 0.000 1.236 672 L HN 0.735 nan 8.230 nan 0.000 0.415 673 G N 2.537 111.435 108.800 0.165 0.000 2.389 673 G HA2 0.646 4.606 3.960 0.000 0.000 0.317 673 G HA3 0.646 4.606 3.960 0.000 0.000 0.317 673 G C -0.681 174.329 174.900 0.183 0.000 1.137 673 G CA -0.307 44.899 45.100 0.177 0.000 0.870 673 G HN 0.953 nan 8.290 nan 0.000 0.496 674 G N -0.474 108.437 108.800 0.185 0.000 2.732 674 G HA2 0.487 4.447 3.960 0.000 0.000 0.295 674 G HA3 0.487 4.447 3.960 0.000 0.000 0.295 674 G C -1.842 173.027 174.900 -0.051 0.000 1.456 674 G CA -0.699 44.461 45.100 0.101 0.000 1.050 674 G HN 0.737 nan 8.290 nan 0.000 0.525 675 W N 4.962 125.980 121.300 -0.469 0.000 2.666 675 W HA 0.779 5.439 4.660 -0.000 0.000 0.334 675 W C -0.562 175.641 176.519 -0.526 0.000 1.051 675 W CA -1.161 55.654 57.345 -0.885 0.000 1.224 675 W CB 1.327 30.018 29.460 -1.282 0.000 1.405 675 W HN 0.628 nan 8.180 nan 0.000 0.513 676 I N 3.836 123.514 120.570 -1.486 0.000 2.892 676 I HA 1.069 5.239 4.170 0.000 0.000 0.306 676 I C 0.038 174.830 176.117 -2.209 0.000 1.078 676 I CA -1.019 59.230 61.300 -1.752 0.000 1.032 676 I CB 2.087 39.531 38.000 -0.927 0.000 1.229 676 I HN 0.773 nan 8.210 nan 0.000 0.435 677 G N 1.621 109.311 108.800 -1.850 0.000 2.320 677 G HA2 0.366 4.326 3.960 0.000 0.000 0.296 677 G HA3 0.366 4.326 3.960 0.000 0.000 0.296 677 G C -2.232 172.245 174.900 -0.705 0.000 1.306 677 G CA -0.912 43.555 45.100 -1.054 0.000 0.836 677 G HN 0.866 nan 8.290 nan 0.000 0.517 678 H N -0.183 118.807 119.070 -0.133 0.000 2.469 678 H HA 0.404 4.960 4.556 0.000 0.000 0.342 678 H C 0.298 175.710 175.328 0.140 0.000 1.115 678 H CA -0.608 55.394 56.048 -0.076 0.000 1.204 678 H CB 2.111 31.639 29.762 -0.390 0.000 1.492 678 H HN 0.390 nan 8.280 nan 0.000 0.499 679 D N 0.898 121.488 120.400 0.317 0.000 2.158 679 D HA -0.180 4.460 4.640 0.000 0.000 0.197 679 D C 1.295 177.720 176.300 0.209 0.000 0.995 679 D CA 1.580 55.747 54.000 0.278 0.000 0.846 679 D CB -0.001 40.952 40.800 0.255 0.000 0.941 679 D HN 0.710 nan 8.370 nan 0.000 0.456 680 D N -1.520 119.012 120.400 0.220 0.000 2.342 680 D HA -0.016 4.624 4.640 0.000 0.000 0.221 680 D C 0.228 176.641 176.300 0.189 0.000 1.101 680 D CA -0.103 54.006 54.000 0.182 0.000 0.837 680 D CB -0.276 40.623 40.800 0.165 0.000 0.938 680 D HN -0.025 nan 8.370 nan 0.000 0.508 681 N N 0.023 118.838 118.700 0.192 0.000 2.909 681 N HA -0.200 4.540 4.740 0.000 0.000 0.242 681 N C -0.394 175.199 175.510 0.138 0.000 0.975 681 N CA 1.007 54.148 53.050 0.152 0.000 0.921 681 N CB -1.788 36.775 38.487 0.126 0.000 1.112 681 N HN 0.762 nan 8.380 nan 0.000 0.581 682 H N -0.840 118.285 119.070 0.092 0.000 2.745 682 H HA 0.511 5.067 4.556 0.000 0.000 0.373 682 H C 0.348 175.751 175.328 0.126 0.000 1.226 682 H CA 0.120 56.195 56.048 0.045 0.000 1.435 682 H CB 0.466 30.192 29.762 -0.059 0.000 1.461 682 H HN -0.070 nan 8.280 nan 0.000 0.616 683 S N 1.161 116.935 115.700 0.124 0.000 2.560 683 S HA 0.125 4.596 4.470 0.000 0.000 0.284 683 S C 0.283 174.932 174.600 0.082 0.000 1.327 683 S CA -0.609 57.635 58.200 0.073 0.000 1.055 683 S CB 0.072 63.315 63.200 0.071 0.000 0.868 683 S HN 0.391 nan 8.310 nan 0.000 0.506 684 L N 1.968 123.201 121.223 0.015 0.000 2.469 684 L HA 0.369 4.709 4.340 0.000 0.000 0.253 684 L C 1.069 177.938 176.870 -0.001 0.000 1.143 684 L CA -0.746 54.090 54.840 -0.007 0.000 0.804 684 L CB 0.382 42.344 42.059 -0.160 0.000 1.214 684 L HN 0.735 nan 8.230 nan 0.000 0.476 685 S N -0.561 115.134 115.700 -0.008 0.000 2.580 685 S HA 0.015 4.485 4.470 0.000 0.000 0.266 685 S C 0.626 175.208 174.600 -0.030 0.000 1.354 685 S CA -0.407 57.786 58.200 -0.012 0.000 1.008 685 S CB 0.666 63.860 63.200 -0.010 0.000 0.898 685 S HN 0.656 nan 8.310 nan 0.000 0.555 686 Q N 0.348 120.130 119.800 -0.029 0.000 2.170 686 Q HA -0.121 4.219 4.340 0.000 0.000 0.203 686 Q C 1.930 177.909 176.000 -0.035 0.000 0.976 686 Q CA 1.316 57.093 55.803 -0.044 0.000 0.858 686 Q CB -0.185 28.518 28.738 -0.057 0.000 0.907 686 Q HN 0.731 nan 8.270 nan 0.000 0.433 687 Q N -0.648 119.148 119.800 -0.007 0.000 2.360 687 Q HA 0.136 4.476 4.340 0.000 0.000 0.202 687 Q C 1.821 177.845 176.000 0.041 0.000 0.915 687 Q CA 0.390 56.227 55.803 0.056 0.000 0.943 687 Q CB 0.347 29.136 28.738 0.086 0.000 1.064 687 Q HN 0.316 nan 8.270 nan 0.000 0.511 688 A N 0.987 123.790 122.820 -0.028 0.000 1.917 688 A HA -0.164 4.156 4.320 0.000 0.000 0.219 688 A C 2.127 179.655 177.584 -0.093 0.000 1.182 688 A CA 1.957 53.943 52.037 -0.085 0.000 0.633 688 A CB -0.845 18.065 19.000 -0.149 0.000 0.819 688 A HN 0.455 nan 8.150 nan 0.000 0.448 689 G N -2.086 106.678 108.800 -0.060 0.000 2.404 689 G HA2 -0.138 3.822 3.960 0.000 0.000 0.213 689 G HA3 -0.138 3.822 3.960 0.000 0.000 0.213 689 G C 1.539 176.445 174.900 0.010 0.000 1.189 689 G CA 1.030 46.102 45.100 -0.045 0.000 0.796 689 G HN 0.559 nan 8.290 nan 0.000 0.532 690 Y N 1.516 121.774 120.300 -0.070 0.000 2.151 690 Y HA -0.135 4.415 4.550 0.000 0.000 0.284 690 Y C 2.838 178.708 175.900 -0.050 0.000 1.166 690 Y CA 2.087 60.152 58.100 -0.059 0.000 1.163 690 Y CB -0.217 38.203 38.460 -0.067 0.000 0.974 690 Y HN 0.250 nan 8.280 nan 0.000 0.511 691 S N -1.177 114.426 115.700 -0.161 0.000 2.942 691 S HA 0.044 4.514 4.470 0.000 0.000 0.220 691 S C 1.572 176.090 174.600 -0.137 0.000 0.945 691 S CA 0.533 58.586 58.200 -0.246 0.000 0.851 691 S CB -0.586 62.556 63.200 -0.097 0.000 0.820 691 S HN 0.540 nan 8.310 nan 0.000 0.624 692 N N 2.567 121.213 118.700 -0.089 0.000 2.069 692 N HA -0.084 4.656 4.740 0.000 0.000 0.191 692 N C 1.534 177.010 175.510 -0.057 0.000 1.031 692 N CA 1.721 54.717 53.050 -0.089 0.000 0.852 692 N CB -0.549 37.869 38.487 -0.116 0.000 1.018 692 N HN 0.461 nan 8.380 nan 0.000 0.423 693 N N -0.038 118.620 118.700 -0.070 0.000 2.270 693 N HA 0.024 4.764 4.740 0.000 0.000 0.181 693 N C 1.208 176.747 175.510 0.049 0.000 1.016 693 N CA 0.785 53.827 53.050 -0.013 0.000 0.870 693 N CB -0.062 38.368 38.487 -0.095 0.000 0.979 693 N HN 0.073 nan 8.380 nan 0.000 0.431 694 S N -0.152 115.542 115.700 -0.011 0.000 2.368 694 S HA -0.117 4.353 4.470 0.000 0.000 0.225 694 S C 1.684 176.301 174.600 0.029 0.000 1.030 694 S CA 0.997 59.211 58.200 0.022 0.000 0.999 694 S CB -0.547 62.614 63.200 -0.066 0.000 0.844 694 S HN 0.552 nan 8.310 nan 0.000 0.459 695 N N -0.034 118.651 118.700 -0.025 0.000 2.106 695 N HA -0.183 4.557 4.740 0.000 0.000 0.188 695 N C 1.910 177.479 175.510 0.098 0.000 1.029 695 N CA 1.233 54.268 53.050 -0.026 0.000 0.848 695 N CB -0.275 38.193 38.487 -0.031 0.000 1.007 695 N HN 0.481 nan 8.380 nan 0.000 0.423 696 Y N 1.575 121.871 120.300 -0.008 0.000 2.097 696 Y HA -0.134 4.416 4.550 0.000 0.000 0.282 696 Y C 2.458 178.384 175.900 0.044 0.000 1.152 696 Y CA 1.759 59.859 58.100 0.001 0.000 1.136 696 Y CB -0.427 37.990 38.460 -0.072 0.000 0.975 696 Y HN 0.050 nan 8.280 nan 0.000 0.498 697 M N 0.145 119.660 119.600 -0.142 0.000 2.149 697 M HA -0.229 4.251 4.480 0.000 0.000 0.261 697 M C 2.498 178.759 176.300 -0.065 0.000 1.064 697 M CA 1.641 56.831 55.300 -0.184 0.000 1.102 697 M CB -0.658 31.915 32.600 -0.045 0.000 1.369 697 M HN 0.508 nan 8.290 nan 0.000 0.408 698 A N 0.011 122.818 122.820 -0.020 0.000 1.892 698 A HA -0.234 4.086 4.320 0.000 0.000 0.218 698 A C 1.877 179.253 177.584 -0.348 0.000 1.188 698 A CA 1.792 53.657 52.037 -0.286 0.000 0.631 698 A CB -1.287 17.403 19.000 -0.517 0.000 0.822 698 A HN 0.510 nan 8.150 nan 0.000 0.447 699 H N -1.424 117.441 119.070 -0.342 0.000 2.353 699 H HA -0.121 4.435 4.556 0.000 0.000 0.300 699 H C 2.144 177.317 175.328 -0.259 0.000 1.090 699 H CA 1.804 57.614 56.048 -0.397 0.000 1.327 699 H CB -0.350 29.042 29.762 -0.618 0.000 1.383 699 H HN 0.420 nan 8.280 nan 0.000 0.508 700 L N 0.581 121.692 121.223 -0.186 0.000 2.017 700 L HA -0.129 4.211 4.340 0.000 0.000 0.208 700 L C 2.510 179.416 176.870 0.059 0.000 1.073 700 L CA 1.145 55.904 54.840 -0.135 0.000 0.745 700 L CB -0.770 41.084 42.059 -0.341 0.000 0.894 700 L HN -0.048 nan 8.230 nan 0.000 0.432 701 V N 0.133 120.089 119.914 0.069 0.000 2.343 701 V HA -0.299 3.821 4.120 0.000 0.000 0.247 701 V C 2.435 178.673 176.094 0.241 0.000 1.051 701 V CA 1.924 64.365 62.300 0.235 0.000 1.036 701 V CB -0.769 31.024 31.823 -0.051 0.000 0.654 701 V HN 0.650 nan 8.190 nan 0.000 0.451 702 N N 0.457 119.178 118.700 0.035 0.000 2.142 702 N HA -0.120 4.620 4.740 0.000 0.000 0.186 702 N C 1.748 177.320 175.510 0.103 0.000 1.023 702 N CA 1.671 54.737 53.050 0.027 0.000 0.852 702 N CB -0.323 38.091 38.487 -0.122 0.000 0.998 702 N HN 0.394 nan 8.380 nan 0.000 0.424 703 A N 0.494 123.375 122.820 0.102 0.000 1.908 703 A HA -0.094 4.226 4.320 0.000 0.000 0.218 703 A C 2.306 179.970 177.584 0.134 0.000 1.181 703 A CA 1.286 53.395 52.037 0.120 0.000 0.627 703 A CB -0.832 18.245 19.000 0.127 0.000 0.818 703 A HN 0.411 nan 8.150 nan 0.000 0.445 704 I N -0.842 119.845 120.570 0.196 0.000 2.179 704 I HA -0.280 3.890 4.170 0.000 0.000 0.242 704 I C 2.828 179.053 176.117 0.180 0.000 1.088 704 I CA 1.611 63.020 61.300 0.180 0.000 1.357 704 I CB -0.313 37.837 38.000 0.250 0.000 1.051 704 I HN 0.413 nan 8.210 nan 0.000 0.409 705 Q N 0.893 120.909 119.800 0.360 0.000 2.096 705 Q HA -0.262 4.078 4.340 0.000 0.000 0.204 705 Q C 2.165 178.258 176.000 0.155 0.000 0.982 705 Q CA 1.870 57.864 55.803 0.318 0.000 0.850 705 Q CB -0.139 28.838 28.738 0.399 0.000 0.901 705 Q HN 0.594 nan 8.270 nan 0.000 0.422 706 Q N -0.572 119.302 119.800 0.123 0.000 2.135 706 Q HA -0.135 4.205 4.340 0.000 0.000 0.204 706 Q C 1.969 178.001 176.000 0.052 0.000 0.981 706 Q CA 1.507 57.356 55.803 0.076 0.000 0.856 706 Q CB -0.154 28.625 28.738 0.070 0.000 0.902 706 Q HN 0.424 nan 8.270 nan 0.000 0.425 707 A N 0.053 122.903 122.820 0.050 0.000 1.968 707 A HA -0.013 4.307 4.320 0.000 0.000 0.217 707 A C 1.358 178.941 177.584 -0.002 0.000 1.169 707 A CA 0.935 52.983 52.037 0.018 0.000 0.638 707 A CB 0.289 19.296 19.000 0.011 0.000 0.812 707 A HN 0.146 nan 8.150 nan 0.000 0.446 708 S N -1.025 114.676 115.700 0.002 0.000 2.312 708 S HA 0.467 4.937 4.470 0.000 0.000 0.173 708 S C -2.348 172.252 174.600 0.000 0.000 1.488 708 S CA -1.089 57.097 58.200 -0.024 0.000 1.239 708 S CB 0.838 63.996 63.200 -0.070 0.000 1.215 708 S HN 0.023 nan 8.310 nan 0.000 0.438 709 P HA -0.083 nan 4.420 nan 0.000 0.217 709 P C 0.963 178.297 177.300 0.056 0.000 1.151 709 P CA 1.196 64.326 63.100 0.050 0.000 0.849 709 P CB 0.219 31.938 31.700 0.031 0.000 0.787 710 S N -1.972 113.738 115.700 0.016 0.000 2.575 710 S HA 0.075 4.545 4.470 0.000 0.000 0.215 710 S C 1.579 176.165 174.600 -0.022 0.000 0.966 710 S CA -0.232 57.972 58.200 0.006 0.000 0.911 710 S CB -0.695 62.498 63.200 -0.013 0.000 0.780 710 S HN 0.031 nan 8.310 nan 0.000 0.514 711 I N 0.895 121.420 120.570 -0.076 0.000 2.286 711 I HA -0.117 4.053 4.170 0.000 0.000 0.248 711 I C 1.472 177.445 176.117 -0.241 0.000 1.115 711 I CA 1.432 62.609 61.300 -0.206 0.000 1.392 711 I CB -0.101 37.705 38.000 -0.323 0.000 1.065 711 I HN 0.401 nan 8.210 nan 0.000 0.418 712 W N 0.893 122.154 121.300 -0.065 0.000 2.476 712 W HA 0.319 4.979 4.660 0.000 0.000 0.281 712 W C 1.517 177.919 176.519 -0.196 0.000 1.230 712 W CA 0.904 58.162 57.345 -0.145 0.000 1.287 712 W CB -0.730 28.630 29.460 -0.166 0.000 1.108 712 W HN 0.302 nan 8.180 nan 0.000 0.567 713 G N 0.598 109.442 108.800 0.073 0.000 2.781 713 G HA2 -0.254 3.706 3.960 0.000 0.000 0.683 713 G HA3 -0.254 3.706 3.960 0.000 0.000 0.683 713 G C -0.076 174.792 174.900 -0.053 0.000 1.390 713 G CA -0.201 44.886 45.100 -0.021 0.000 0.850 713 G HN 0.162 nan 8.290 nan 0.000 0.557 714 N N 0.266 118.927 118.700 -0.066 0.000 2.200 714 N HA 0.161 4.901 4.740 0.000 0.000 0.224 714 N C 0.235 175.686 175.510 -0.097 0.000 1.179 714 N CA 0.189 53.196 53.050 -0.072 0.000 0.877 714 N CB 0.749 39.214 38.487 -0.037 0.000 1.072 714 N HN 0.620 nan 8.380 nan 0.000 0.519 715 E N 0.778 120.897 120.200 -0.135 0.000 2.374 715 E HA 0.214 4.564 4.350 0.000 0.000 0.260 715 E C 0.336 176.807 176.600 -0.216 0.000 1.101 715 E CA 0.048 56.357 56.400 -0.152 0.000 0.907 715 E CB 1.059 30.657 29.700 -0.169 0.000 1.014 715 E HN -0.091 nan 8.360 nan 0.000 0.427 716 R N 1.282 121.683 120.500 -0.166 0.000 2.532 716 R HA 0.349 4.690 4.340 0.000 0.000 0.295 716 R C -0.516 175.700 176.300 -0.141 0.000 0.968 716 R CA -0.788 55.236 56.100 -0.126 0.000 0.916 716 R CB 0.579 30.865 30.300 -0.023 0.000 1.124 716 R HN 0.406 nan 8.270 nan 0.000 0.463 717 F N 1.008 120.954 119.950 -0.006 0.000 2.529 717 F HA 0.277 4.804 4.527 0.000 0.000 0.365 717 F C 0.930 176.727 175.800 -0.005 0.000 1.102 717 F CA 0.349 58.349 58.000 0.000 0.000 1.271 717 F CB 0.612 39.618 39.000 0.009 0.000 1.120 717 F HN 0.475 nan 8.300 nan 0.000 0.579 718 A N 3.373 126.299 122.820 0.176 0.000 2.449 718 A HA 0.642 4.962 4.320 0.000 0.000 0.302 718 A C -1.312 176.293 177.584 0.035 0.000 1.048 718 A CA -0.902 51.181 52.037 0.075 0.000 0.708 718 A CB 0.987 20.010 19.000 0.040 0.000 1.274 718 A HN 0.489 nan 8.150 nan 0.000 0.410 719 L N 1.980 123.181 121.223 -0.037 0.000 2.667 719 L HA 0.001 4.341 4.340 0.000 0.000 0.278 719 L C 0.607 177.452 176.870 -0.042 0.000 1.217 719 L CA 0.715 55.499 54.840 -0.093 0.000 0.935 719 L CB -0.767 41.153 42.059 -0.232 0.000 1.193 719 L HN 0.848 nan 8.230 nan 0.000 0.493 720 D N 5.618 126.009 120.400 -0.015 0.000 2.449 720 D HA 0.042 4.682 4.640 0.000 0.000 0.236 720 D C -1.483 174.817 176.300 0.000 0.000 1.149 720 D CA -0.722 53.283 54.000 0.009 0.000 0.878 720 D CB 1.011 41.829 40.800 0.029 0.000 1.198 720 D HN 0.387 nan 8.370 nan 0.000 0.446 721 P HA -0.093 nan 4.420 nan 0.000 0.225 721 P C 0.884 178.199 177.300 0.024 0.000 1.148 721 P CA 0.738 63.846 63.100 0.013 0.000 0.779 721 P CB 0.026 31.737 31.700 0.018 0.000 0.780 722 S N -1.713 114.007 115.700 0.033 0.000 2.507 722 S HA -0.024 4.446 4.470 0.000 0.000 0.235 722 S C 0.891 175.527 174.600 0.061 0.000 0.988 722 S CA 0.099 58.328 58.200 0.047 0.000 0.944 722 S CB -1.295 61.937 63.200 0.053 0.000 0.762 722 S HN -0.109 nan 8.310 nan 0.000 0.526 723 V N 2.520 122.462 119.914 0.047 0.000 2.655 723 V HA 0.185 4.305 4.120 0.000 0.000 0.300 723 V C 0.214 176.368 176.094 0.100 0.000 1.044 723 V CA -0.302 62.038 62.300 0.066 0.000 1.095 723 V CB 1.143 32.959 31.823 -0.013 0.000 0.952 723 V HN 0.334 nan 8.190 nan 0.000 0.485 724 V N 6.485 126.499 119.914 0.168 0.000 2.370 724 V HA 0.340 4.460 4.120 0.000 0.000 0.279 724 V C 0.215 176.470 176.094 0.268 0.000 1.029 724 V CA -0.823 61.584 62.300 0.179 0.000 0.870 724 V CB 1.310 33.227 31.823 0.158 0.000 0.984 724 V HN 0.828 nan 8.190 nan 0.000 0.451 725 K N 3.259 123.795 120.400 0.227 0.000 2.185 725 K HA 0.695 5.015 4.320 0.000 0.000 0.269 725 K C -0.555 176.139 176.600 0.157 0.000 0.987 725 K CA -0.353 56.104 56.287 0.284 0.000 0.865 725 K CB 1.693 34.364 32.500 0.284 0.000 1.090 725 K HN 0.609 nan 8.250 nan 0.000 0.450 726 S N 1.737 117.523 115.700 0.143 0.000 2.542 726 S HA 0.231 4.701 4.470 0.000 0.000 0.293 726 S C -0.987 173.634 174.600 0.034 0.000 1.089 726 S CA -0.784 57.438 58.200 0.037 0.000 0.961 726 S CB 1.762 64.915 63.200 -0.080 0.000 1.062 726 S HN 0.450 nan 8.310 nan 0.000 0.483 727 E N 2.339 122.542 120.200 0.005 0.000 2.044 727 E HA 0.467 4.817 4.350 0.000 0.000 0.282 727 E C -0.533 176.061 176.600 -0.010 0.000 1.031 727 E CA -0.416 55.984 56.400 0.000 0.000 0.824 727 E CB 0.678 30.377 29.700 -0.001 0.000 1.076 727 E HN 0.488 nan 8.360 nan 0.000 0.395 728 V N 1.046 120.955 119.914 -0.008 0.000 3.074 728 V HA 0.541 4.661 4.120 0.000 0.000 0.314 728 V C -0.551 175.523 176.094 -0.034 0.000 1.117 728 V CA -1.270 61.024 62.300 -0.011 0.000 1.014 728 V CB 1.605 33.446 31.823 0.029 0.000 1.057 728 V HN 0.293 nan 8.190 nan 0.000 0.438 729 L N 2.606 123.796 121.223 -0.055 0.000 2.416 729 L HA 0.377 4.717 4.340 0.000 0.000 0.272 729 L C 1.650 178.456 176.870 -0.107 0.000 1.161 729 L CA 0.442 55.230 54.840 -0.087 0.000 0.845 729 L CB 0.278 42.261 42.059 -0.126 0.000 1.119 729 L HN 0.869 nan 8.230 nan 0.000 0.464 730 K N 1.420 121.760 120.400 -0.100 0.000 2.032 730 K HA -0.199 4.121 4.320 0.000 0.000 0.209 730 K C 1.945 178.451 176.600 -0.158 0.000 1.048 730 K CA 1.764 57.987 56.287 -0.106 0.000 0.927 730 K CB 0.031 32.479 32.500 -0.087 0.000 0.712 730 K HN 0.827 nan 8.250 nan 0.000 0.441 731 S N 0.468 116.042 115.700 -0.209 0.000 2.370 731 S HA -0.182 4.288 4.470 0.000 0.000 0.226 731 S C 2.134 176.395 174.600 -0.566 0.000 1.033 731 S CA 1.986 59.988 58.200 -0.330 0.000 1.011 731 S CB -0.712 62.284 63.200 -0.340 0.000 0.852 731 S HN 0.486 nan 8.310 nan 0.000 0.457 732 T N -3.794 110.410 114.554 -0.584 0.000 2.990 732 T HA 0.508 4.858 4.350 0.000 0.000 0.250 732 T C 1.677 176.237 174.700 -0.235 0.000 1.041 732 T CA 0.788 62.380 62.100 -0.848 0.000 1.010 732 T CB -0.207 68.211 68.868 -0.749 0.000 1.003 732 T HN 1.266 nan 8.240 nan 0.000 0.499 733 G N 1.186 109.916 108.800 -0.117 0.000 2.186 733 G HA2 -0.267 3.693 3.960 0.000 0.000 0.266 733 G HA3 -0.267 3.693 3.960 0.000 0.000 0.266 733 G C -0.153 174.814 174.900 0.111 0.000 0.982 733 G CA 0.686 45.804 45.100 0.029 0.000 0.670 733 G HN 0.720 nan 8.290 nan 0.000 0.533 734 Q N -0.751 119.073 119.800 0.040 0.000 2.351 734 Q HA 0.570 4.910 4.340 0.000 0.000 0.273 734 Q C 0.146 176.145 176.000 -0.003 0.000 1.077 734 Q CA -0.978 54.856 55.803 0.053 0.000 0.843 734 Q CB 1.480 30.273 28.738 0.092 0.000 1.367 734 Q HN 0.292 nan 8.270 nan 0.000 0.449 735 K N 1.571 121.960 120.400 -0.019 0.000 2.380 735 K HA 0.122 4.442 4.320 0.000 0.000 0.267 735 K C -2.352 174.241 176.600 -0.012 0.000 0.990 735 K CA -1.162 55.109 56.287 -0.028 0.000 0.946 735 K CB -0.077 32.395 32.500 -0.047 0.000 0.937 735 K HN 0.268 nan 8.250 nan 0.000 0.491 736 P HA 0.120 nan 4.420 nan 0.000 0.271 736 P C -0.292 177.013 177.300 0.008 0.000 1.216 736 P CA -0.098 63.002 63.100 -0.000 0.000 0.776 736 P CB 1.223 32.919 31.700 -0.006 0.000 0.881 737 G N -0.292 108.522 108.800 0.023 0.000 2.364 737 G HA2 0.576 4.536 3.960 0.000 0.000 0.286 737 G HA3 0.576 4.536 3.960 0.000 0.000 0.286 737 G C -1.639 173.277 174.900 0.027 0.000 1.241 737 G CA -0.418 44.694 45.100 0.020 0.000 0.887 737 G HN 0.482 nan 8.290 nan 0.000 0.484 738 K N -0.546 119.863 120.400 0.015 0.000 2.182 738 K HA 0.853 5.173 4.320 0.000 0.000 0.262 738 K C -0.810 175.785 176.600 -0.009 0.000 0.957 738 K CA -0.597 55.690 56.287 0.000 0.000 0.842 738 K CB 1.791 34.283 32.500 -0.013 0.000 1.099 738 K HN 1.318 nan 8.250 nan 0.000 0.438 739 V N 1.016 120.901 119.914 -0.047 0.000 2.709 739 V HA 0.703 4.823 4.120 0.000 0.000 0.308 739 V C 0.613 176.603 176.094 -0.172 0.000 1.062 739 V CA -0.821 61.417 62.300 -0.103 0.000 0.901 739 V CB 1.642 33.362 31.823 -0.172 0.000 1.003 739 V HN 1.138 nan 8.190 nan 0.000 0.425 740 S N 3.108 118.712 115.700 -0.160 0.000 2.414 740 S HA 0.549 5.019 4.470 0.000 0.000 0.290 740 S C -0.265 174.160 174.600 -0.291 0.000 1.160 740 S CA -0.252 57.831 58.200 -0.195 0.000 1.069 740 S CB 0.173 63.269 63.200 -0.172 0.000 1.012 740 S HN 0.586 nan 8.310 nan 0.000 0.510 741 V N 3.893 123.642 119.914 -0.275 0.000 2.293 741 V HA 0.296 4.416 4.120 0.000 0.000 0.275 741 V C 0.187 176.172 176.094 -0.182 0.000 1.021 741 V CA -0.513 61.624 62.300 -0.272 0.000 0.815 741 V CB -0.030 31.637 31.823 -0.259 0.000 1.025 741 V HN 1.011 nan 8.190 nan 0.000 0.448 742 E N 4.108 124.176 120.200 -0.221 0.000 2.246 742 E HA -0.264 4.086 4.350 0.000 0.000 0.173 742 E C 1.317 177.844 176.600 -0.121 0.000 1.532 742 E CA 0.875 57.182 56.400 -0.156 0.000 0.672 742 E CB -1.095 28.553 29.700 -0.087 0.000 1.078 742 E HN 1.310 nan 8.360 nan 0.000 0.338 743 G N -0.551 108.166 108.800 -0.139 0.000 5.045 743 G HA2 -0.440 3.520 3.960 0.000 0.000 0.229 743 G HA3 -0.440 3.520 3.960 0.000 0.000 0.229 743 G C 0.642 175.485 174.900 -0.096 0.000 1.440 743 G CA 0.544 45.581 45.100 -0.104 0.000 0.936 743 G HN 1.043 nan 8.290 nan 0.000 0.690 744 K N 1.335 121.686 120.400 -0.081 0.000 2.453 744 K HA 0.516 4.836 4.320 0.000 0.000 0.280 744 K C 0.340 176.890 176.600 -0.084 0.000 1.045 744 K CA 1.279 57.525 56.287 -0.068 0.000 1.059 744 K CB 0.123 32.594 32.500 -0.049 0.000 0.901 744 K HN 0.968 nan 8.250 nan 0.000 0.475 745 E N 2.004 122.161 120.200 -0.071 0.000 2.220 745 E HA 0.255 4.605 4.350 0.000 0.000 0.272 745 E C -0.767 175.798 176.600 -0.058 0.000 1.099 745 E CA -0.052 56.306 56.400 -0.071 0.000 0.907 745 E CB 0.535 30.203 29.700 -0.053 0.000 1.022 745 E HN 0.391 nan 8.360 nan 0.000 0.428 746 V N 4.440 124.311 119.914 -0.073 0.000 2.481 746 V HA 0.185 4.305 4.120 0.000 0.000 0.286 746 V C 0.071 176.154 176.094 -0.019 0.000 1.042 746 V CA -0.740 61.535 62.300 -0.042 0.000 0.928 746 V CB 1.563 33.358 31.823 -0.046 0.000 0.986 746 V HN 0.655 nan 8.190 nan 0.000 0.462 747 E N 3.665 123.865 120.200 0.001 0.000 2.152 747 E HA 0.346 4.696 4.350 0.000 0.000 0.285 747 E C -0.834 175.787 176.600 0.036 0.000 1.043 747 E CA -0.194 56.214 56.400 0.013 0.000 0.839 747 E CB 1.000 30.704 29.700 0.007 0.000 1.069 747 E HN 0.473 nan 8.360 nan 0.000 0.399 748 V N 5.132 125.079 119.914 0.055 0.000 2.364 748 V HA 0.488 4.608 4.120 0.000 0.000 0.272 748 V C 0.568 176.690 176.094 0.046 0.000 1.036 748 V CA -0.239 62.116 62.300 0.091 0.000 0.880 748 V CB 0.571 32.501 31.823 0.177 0.000 0.991 748 V HN 0.867 nan 8.190 nan 0.000 0.460 749 T N 1.230 115.803 114.554 0.032 0.000 2.693 749 T HA 1.004 5.354 4.350 0.000 0.000 0.278 749 T C 0.040 174.735 174.700 -0.009 0.000 0.994 749 T CA -0.284 61.820 62.100 0.007 0.000 1.033 749 T CB 1.984 70.856 68.868 0.008 0.000 1.342 749 T HN 1.781 nan 8.240 nan 0.000 0.538 750 G N 0.280 109.070 108.800 -0.017 0.000 2.347 750 G HA2 0.367 4.327 3.960 0.000 0.000 0.341 750 G HA3 0.367 4.327 3.960 0.000 0.000 0.341 750 G C -0.665 174.216 174.900 -0.031 0.000 1.287 750 G CA -0.420 44.663 45.100 -0.028 0.000 0.984 750 G HN 1.470 nan 8.290 nan 0.000 0.526 751 S N -0.222 115.457 115.700 -0.036 0.000 2.560 751 S HA 0.532 5.002 4.470 0.000 0.000 0.284 751 S C 0.856 175.431 174.600 -0.041 0.000 1.327 751 S CA 0.642 58.822 58.200 -0.034 0.000 1.055 751 S CB 1.086 64.266 63.200 -0.032 0.000 0.868 751 S HN 1.764 nan 8.310 nan 0.000 0.506 752 T N -1.140 113.395 114.554 -0.032 0.000 2.937 752 T HA 0.795 5.145 4.350 0.000 0.000 0.283 752 T C -0.329 174.352 174.700 -0.033 0.000 1.012 752 T CA -0.859 61.221 62.100 -0.033 0.000 0.997 752 T CB 1.490 70.344 68.868 -0.024 0.000 1.136 752 T HN 0.755 nan 8.240 nan 0.000 0.551 753 V N -0.208 119.685 119.914 -0.036 0.000 3.120 753 V HA 0.531 4.651 4.120 0.000 0.000 0.303 753 V C -0.757 175.307 176.094 -0.051 0.000 1.238 753 V CA -0.692 61.581 62.300 -0.046 0.000 1.008 753 V CB 2.554 34.340 31.823 -0.061 0.000 1.064 753 V HN 1.220 nan 8.190 nan 0.000 0.434 754 T N 3.787 118.297 114.554 -0.073 0.000 2.761 754 T HA 0.358 4.708 4.350 0.000 0.000 0.296 754 T C -0.128 174.411 174.700 -0.267 0.000 0.934 754 T CA 0.396 62.437 62.100 -0.099 0.000 1.091 754 T CB 0.863 69.713 68.868 -0.031 0.000 0.896 754 T HN 0.734 nan 8.240 nan 0.000 0.515 755 S N 2.864 118.482 115.700 -0.138 0.000 2.454 755 S HA 0.559 5.029 4.470 0.000 0.000 0.306 755 S C -1.139 173.496 174.600 0.059 0.000 1.100 755 S CA -0.806 57.320 58.200 -0.123 0.000 1.087 755 S CB 0.221 63.513 63.200 0.153 0.000 1.019 755 S HN 0.470 nan 8.310 nan 0.000 0.480 756 Y N 2.836 123.222 120.300 0.142 0.000 2.308 756 Y HA 0.579 5.130 4.550 0.000 0.000 0.329 756 Y C -0.220 175.720 175.900 0.067 0.000 1.111 756 Y CA -1.127 57.061 58.100 0.147 0.000 1.179 756 Y CB 0.530 39.021 38.460 0.052 0.000 1.201 756 Y HN 0.631 nan 8.280 nan 0.000 0.483 757 W N -0.149 121.265 121.300 0.190 0.000 2.864 757 W HA 0.691 5.351 4.660 -0.000 0.000 0.343 757 W C -0.126 176.453 176.519 0.101 0.000 1.109 757 W CA -1.073 56.342 57.345 0.116 0.000 1.192 757 W CB 1.967 31.479 29.460 0.086 0.000 1.426 757 W HN 0.509 nan 8.180 nan 0.000 0.529 758 A N 1.911 124.901 122.820 0.283 0.000 2.574 758 A HA 0.250 4.570 4.320 0.000 0.000 0.283 758 A C 0.044 177.754 177.584 0.210 0.000 1.270 758 A CA -0.207 51.948 52.037 0.197 0.000 0.945 758 A CB -1.125 17.956 19.000 0.135 0.000 1.127 758 A HN 0.532 nan 8.150 nan 0.000 0.522 759 N N -0.926 117.933 118.700 0.266 0.000 2.879 759 N HA 0.536 5.276 4.740 0.000 0.000 0.329 759 N C 0.855 176.448 175.510 0.138 0.000 1.337 759 N CA 0.126 53.295 53.050 0.200 0.000 0.844 759 N CB 0.331 38.956 38.487 0.229 0.000 1.236 759 N HN -0.057 nan 8.380 nan 0.000 0.601 760 K N -0.517 119.937 120.400 0.091 0.000 2.076 760 K HA 0.029 4.349 4.320 0.000 0.000 0.204 760 K C 1.909 178.526 176.600 0.028 0.000 1.051 760 K CA 1.722 58.043 56.287 0.057 0.000 0.949 760 K CB -1.306 31.218 32.500 0.040 0.000 0.726 760 K HN 0.770 nan 8.250 nan 0.000 0.443 761 S N -1.875 113.822 115.700 -0.005 0.000 2.524 761 S HA 0.440 4.910 4.470 0.000 0.000 0.215 761 S C 1.437 175.945 174.600 -0.154 0.000 0.986 761 S CA 0.683 58.845 58.200 -0.064 0.000 0.911 761 S CB -0.204 62.953 63.200 -0.072 0.000 0.805 761 S HN 1.639 nan 8.310 nan 0.000 0.501 762 G N 1.710 110.396 108.800 -0.190 0.000 2.593 762 G HA2 0.133 4.093 3.960 0.000 0.000 0.237 762 G HA3 0.133 4.093 3.960 0.000 0.000 0.237 762 G C 0.105 174.307 174.900 -1.164 0.000 1.312 762 G CA -0.403 44.417 45.100 -0.465 0.000 0.896 762 G HN 1.437 nan 8.290 nan 0.000 0.574 763 A N 1.914 123.846 122.820 -1.480 0.000 2.531 763 A HA 0.598 4.919 4.320 0.000 0.000 0.236 763 A C -0.729 176.450 177.584 -0.675 0.000 1.062 763 A CA 0.577 51.776 52.037 -1.397 0.000 0.760 763 A CB -0.259 18.407 19.000 -0.557 0.000 0.995 763 A HN 0.855 nan 8.150 nan 0.000 0.501 764 P HA 0.394 nan 4.420 nan 0.000 0.279 764 P C -0.202 177.031 177.300 -0.110 0.000 1.282 764 P CA -0.162 62.817 63.100 -0.202 0.000 0.788 764 P CB 0.618 32.264 31.700 -0.091 0.000 1.139 765 A N 0.233 123.020 122.820 -0.054 0.000 2.351 765 A HA 0.335 4.655 4.320 0.000 0.000 0.257 765 A C 0.243 177.852 177.584 0.041 0.000 1.087 765 A CA -0.125 51.905 52.037 -0.011 0.000 0.798 765 A CB -0.906 18.090 19.000 -0.006 0.000 1.033 765 A HN 0.508 nan 8.150 nan 0.000 0.488 766 T N 2.542 117.138 114.554 0.070 0.000 2.822 766 T HA 0.284 4.634 4.350 0.000 0.000 0.288 766 T C 0.931 175.741 174.700 0.184 0.000 0.991 766 T CA 0.876 63.064 62.100 0.148 0.000 1.176 766 T CB -0.437 68.530 68.868 0.165 0.000 0.951 766 T HN 0.961 nan 8.240 nan 0.000 0.526 767 S N 3.105 118.939 115.700 0.224 0.000 2.745 767 S HA 0.394 4.864 4.470 0.000 0.000 0.292 767 S C 0.906 175.705 174.600 0.331 0.000 1.133 767 S CA -1.005 57.317 58.200 0.203 0.000 0.998 767 S CB 0.680 63.957 63.200 0.129 0.000 1.087 767 S HN 0.664 nan 8.310 nan 0.000 0.551 768 Y N 1.681 122.048 120.300 0.112 0.000 2.114 768 Y HA 0.027 4.577 4.550 0.000 0.000 0.284 768 Y C 1.386 177.331 175.900 0.074 0.000 1.143 768 Y CA 1.347 59.516 58.100 0.115 0.000 1.135 768 Y CB 0.062 38.432 38.460 -0.150 0.000 0.980 768 Y HN 0.490 nan 8.280 nan 0.000 0.499 769 R N 2.335 122.652 120.500 -0.304 0.000 3.247 769 R HA 0.021 4.361 4.340 0.000 0.000 0.212 769 R C 0.631 176.803 176.300 -0.213 0.000 1.604 769 R CA 0.153 55.776 56.100 -0.794 0.000 1.279 769 R CB -1.574 28.435 30.300 -0.485 0.000 1.277 769 R HN 0.588 nan 8.270 nan 0.000 0.669 770 F N -0.704 119.273 119.950 0.045 0.000 2.367 770 F HA 0.240 4.767 4.527 0.000 0.000 0.298 770 F C 0.892 176.747 175.800 0.092 0.000 1.094 770 F CA -0.533 57.519 58.000 0.086 0.000 1.409 770 F CB 0.036 39.061 39.000 0.041 0.000 1.064 770 F HN 0.164 nan 8.300 nan 0.000 0.528 771 A N 1.418 124.077 122.820 -0.269 0.000 2.252 771 A HA 0.554 4.874 4.320 0.000 0.000 0.305 771 A C -0.009 177.527 177.584 -0.081 0.000 1.097 771 A CA -0.720 51.219 52.037 -0.164 0.000 0.849 771 A CB 0.226 18.938 19.000 -0.479 0.000 1.142 771 A HN 0.176 nan 8.150 nan 0.000 0.499 772 I N 1.663 122.194 120.570 -0.065 0.000 2.379 772 I HA 0.438 4.608 4.170 0.000 0.000 0.290 772 I C 1.190 177.154 176.117 -0.255 0.000 1.063 772 I CA 1.244 62.510 61.300 -0.056 0.000 1.351 772 I CB -0.873 37.165 38.000 0.064 0.000 1.410 772 I HN 1.149 nan 8.210 nan 0.000 0.505 773 G N 4.581 113.106 108.800 -0.458 0.000 2.750 773 G HA2 0.304 4.264 3.960 0.000 0.000 0.228 773 G HA3 0.304 4.264 3.960 0.000 0.000 0.228 773 G C -0.010 174.169 174.900 -1.202 0.000 1.367 773 G CA -0.067 44.192 45.100 -1.401 0.000 0.871 773 G HN 1.762 nan 8.290 nan 0.000 0.560 774 G N -2.341 105.535 108.800 -1.540 0.000 2.742 774 G HA2 0.532 4.492 3.960 0.000 0.000 0.686 774 G HA3 0.532 4.492 3.960 0.000 0.000 0.686 774 G C 0.053 174.694 174.900 -0.431 0.000 1.220 774 G CA 0.727 45.334 45.100 -0.822 0.000 0.783 774 G HN 2.678 nan 8.290 nan 0.000 0.646 775 S N 0.561 116.108 115.700 -0.254 0.000 2.693 775 S HA 0.588 5.058 4.470 0.000 0.000 0.276 775 S C 1.062 175.672 174.600 0.016 0.000 1.192 775 S CA 0.424 58.590 58.200 -0.057 0.000 0.994 775 S CB 1.676 64.867 63.200 -0.014 0.000 1.012 775 S HN 0.552 nan 8.310 nan 0.000 0.550 776 D N 1.478 121.934 120.400 0.093 0.000 2.149 776 D HA -0.131 4.509 4.640 0.000 0.000 0.194 776 D C 2.152 178.508 176.300 0.093 0.000 1.001 776 D CA 2.046 56.132 54.000 0.143 0.000 0.849 776 D CB -0.863 39.989 40.800 0.086 0.000 0.939 776 D HN 0.719 nan 8.370 nan 0.000 0.449 777 A N 1.031 123.851 122.820 -0.001 0.000 1.930 777 A HA -0.182 4.138 4.320 0.000 0.000 0.217 777 A C 1.822 179.292 177.584 -0.190 0.000 1.175 777 A CA 1.670 53.676 52.037 -0.051 0.000 0.627 777 A CB -0.318 18.651 19.000 -0.052 0.000 0.815 777 A HN 0.056 nan 8.150 nan 0.000 0.443 778 D N -1.031 119.130 120.400 -0.398 0.000 2.097 778 D HA -0.167 4.473 4.640 0.000 0.000 0.195 778 D C 1.673 177.547 176.300 -0.711 0.000 0.989 778 D CA 1.514 54.918 54.000 -0.994 0.000 0.827 778 D CB -0.484 39.553 40.800 -1.271 0.000 0.966 778 D HN 0.587 nan 8.370 nan 0.000 0.456 779 Y N 1.192 121.303 120.300 -0.315 0.000 2.293 779 Y HA -0.111 4.439 4.550 0.000 0.000 0.291 779 Y C 2.659 178.642 175.900 0.139 0.000 1.137 779 Y CA 0.875 58.888 58.100 -0.146 0.000 1.202 779 Y CB -0.337 38.058 38.460 -0.108 0.000 0.990 779 Y HN 0.008 nan 8.280 nan 0.000 0.537 780 Q N 0.425 120.400 119.800 0.291 0.000 2.061 780 Q HA -0.258 4.082 4.340 0.000 0.000 0.204 780 Q C 2.338 178.449 176.000 0.185 0.000 0.984 780 Q CA 1.743 57.704 55.803 0.262 0.000 0.846 780 Q CB -0.308 28.523 28.738 0.155 0.000 0.902 780 Q HN 0.467 nan 8.270 nan 0.000 0.421 781 N N -0.073 118.667 118.700 0.066 0.000 2.084 781 N HA -0.183 4.557 4.740 0.000 0.000 0.190 781 N C 1.631 177.210 175.510 0.116 0.000 1.030 781 N CA 1.665 54.761 53.050 0.076 0.000 0.849 781 N CB -0.160 38.363 38.487 0.059 0.000 1.012 781 N HN 0.303 nan 8.380 nan 0.000 0.423 782 A N -0.157 122.709 122.820 0.078 0.000 1.898 782 A HA -0.082 4.238 4.320 0.000 0.000 0.216 782 A C 2.105 179.720 177.584 0.051 0.000 1.181 782 A CA 0.901 52.971 52.037 0.055 0.000 0.620 782 A CB -1.217 17.759 19.000 -0.040 0.000 0.819 782 A HN 0.552 nan 8.150 nan 0.000 0.442 783 W N -0.216 121.170 121.300 0.143 0.000 2.436 783 W HA -0.083 4.577 4.660 0.000 0.000 0.284 783 W C 2.940 179.518 176.519 0.098 0.000 1.225 783 W CA 1.165 58.593 57.345 0.138 0.000 1.271 783 W CB -0.049 29.512 29.460 0.168 0.000 1.114 783 W HN 0.368 nan 8.180 nan 0.000 0.559 784 S N -0.393 115.493 115.700 0.310 0.000 2.374 784 S HA -0.224 4.246 4.470 0.000 0.000 0.227 784 S C 1.993 176.675 174.600 0.137 0.000 1.037 784 S CA 2.151 60.466 58.200 0.192 0.000 1.024 784 S CB -0.570 62.715 63.200 0.141 0.000 0.861 784 S HN 0.138 nan 8.310 nan 0.000 0.456 785 S N 0.785 116.548 115.700 0.106 0.000 2.368 785 S HA 0.094 4.564 4.470 0.000 0.000 0.224 785 S C 1.722 176.346 174.600 0.040 0.000 1.029 785 S CA 1.350 59.580 58.200 0.051 0.000 0.988 785 S CB -0.359 62.849 63.200 0.014 0.000 0.838 785 S HN 0.571 nan 8.310 nan 0.000 0.462 786 I N 1.482 122.084 120.570 0.053 0.000 2.286 786 I HA -0.121 4.049 4.170 0.000 0.000 0.245 786 I C 2.402 178.580 176.117 0.101 0.000 1.104 786 I CA 0.888 62.203 61.300 0.026 0.000 1.397 786 I CB -0.617 37.333 38.000 -0.083 0.000 1.072 786 I HN 0.226 nan 8.210 nan 0.000 0.417 787 V N -0.224 119.800 119.914 0.182 0.000 2.295 787 V HA -0.092 4.028 4.120 0.000 0.000 0.246 787 V C 2.464 178.609 176.094 0.085 0.000 1.049 787 V CA 1.894 64.281 62.300 0.145 0.000 1.024 787 V CB -2.058 29.859 31.823 0.157 0.000 0.648 787 V HN 0.423 nan 8.190 nan 0.000 0.447 788 G N 0.732 109.578 108.800 0.077 0.000 2.605 788 G HA2 -0.271 3.689 3.960 0.000 0.000 0.222 788 G HA3 -0.271 3.689 3.960 0.000 0.000 0.222 788 G C 1.455 176.375 174.900 0.032 0.000 1.092 788 G CA 1.655 46.784 45.100 0.049 0.000 0.730 788 G HN 1.046 nan 8.290 nan 0.000 0.588 789 S N -1.167 114.551 115.700 0.029 0.000 2.730 789 S HA 0.480 4.950 4.470 0.000 0.000 0.244 789 S C 0.675 175.283 174.600 0.015 0.000 1.022 789 S CA -0.672 57.536 58.200 0.014 0.000 1.014 789 S CB 0.163 63.362 63.200 -0.002 0.000 0.963 789 S HN 0.156 nan 8.310 nan 0.000 0.540 790 L N 0.000 121.240 121.223 0.028 0.000 2.949 790 L HA 0.000 4.340 4.340 0.000 0.000 0.249 790 L CA 0.000 54.857 54.840 0.028 0.000 0.813 790 L CB 0.000 42.088 42.059 0.048 0.000 0.961 790 L HN 0.000 nan 8.230 nan 0.000 0.502