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 1uqt_1_A DATA FIRST_RESID 1 DATA SEQUENCE SRLVVVSNRI APPDXXXXSA GGLAVGILGA LKAAGGLWFG WSGETGNEDQ DATA SEQUENCE PLKKVKKGNI TWASFNLSEQ DLDEYYNQFS NAVLWPAFHY RLDLVQFQRP DATA SEQUENCE AWDGYLRVNA LLADKLLPLL QDDDIIWIHD YHLLPFAHEL RKRGVNNRIG DATA SEQUENCE FFLHIPFPTP EIFNALPTYD TLLEQLCDYD LLGFQTENDR LAFLDCLSNL DATA SEQUENCE TRVTTRSAKS HTAWGKAFRT EVYPIGIEPK EIAKQAAGPL PPKLAQLKAE DATA SEQUENCE LKNVQNIFSV ERLDYSKGLP ERFLAYEALL EKYPQHHGKI RYTQIAPTSR DATA SEQUENCE GDVQAYQDIR HQLENEAGRI NGKYGQLGWT PLYYLNQHFD RKLLMKIFRY DATA SEQUENCE SDVGLVTPLR DGMNLVAKEY VAAQDPANPG VLVLSQFAGA ANELTSALIV DATA SEQUENCE NPYDRDEVAA ALDRALTMSL AERISRHAEM LDVIVKNDIN HWQECFISDL DATA SEQUENCE KQIVPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.604 174.600 0.007 0.000 1.055 1 S CA 0.000 58.201 58.200 0.001 0.000 1.107 1 S CB 0.000 63.202 63.200 0.003 0.000 0.593 2 R N 1.343 121.850 120.500 0.011 0.000 2.538 2 R HA 0.285 4.621 4.340 -0.007 0.000 0.282 2 R C -0.866 175.451 176.300 0.029 0.000 1.009 2 R CA 0.034 56.143 56.100 0.015 0.000 1.063 2 R CB 0.107 30.416 30.300 0.015 0.000 0.945 2 R HN 0.435 nan 8.270 nan 0.000 0.414 3 L N 5.548 126.789 121.223 0.031 0.000 2.289 3 L HA 0.365 4.701 4.340 -0.007 0.000 0.285 3 L C -1.177 175.733 176.870 0.067 0.000 1.049 3 L CA -0.290 54.587 54.840 0.062 0.000 0.804 3 L CB 1.861 43.959 42.059 0.066 0.000 1.195 3 L HN 0.330 nan 8.230 nan 0.000 0.428 4 V N 5.964 125.945 119.914 0.111 0.000 2.448 4 V HA 0.565 4.680 4.120 -0.007 0.000 0.295 4 V C -0.508 175.697 176.094 0.185 0.000 1.025 4 V CA -0.615 61.763 62.300 0.129 0.000 0.859 4 V CB 1.905 33.804 31.823 0.126 0.000 0.988 4 V HN 0.561 nan 8.190 nan 0.000 0.431 5 V N 5.627 125.635 119.914 0.156 0.000 2.495 5 V HA 0.608 4.723 4.120 -0.007 0.000 0.298 5 V C -0.322 175.957 176.094 0.308 0.000 1.031 5 V CA -0.682 61.695 62.300 0.128 0.000 0.871 5 V CB 2.006 33.677 31.823 -0.253 0.000 0.988 5 V HN 0.685 nan 8.190 nan 0.000 0.432 6 V N 4.127 124.236 119.914 0.325 0.000 2.604 6 V HA 1.012 5.128 4.120 -0.007 0.000 0.305 6 V C -0.340 175.944 176.094 0.316 0.000 1.043 6 V CA 0.079 62.607 62.300 0.380 0.000 0.888 6 V CB 2.007 34.034 31.823 0.340 0.000 0.995 6 V HN 1.113 nan 8.190 nan 0.000 0.429 7 S N 3.630 119.518 115.700 0.314 0.000 2.550 7 S HA 0.385 4.850 4.470 -0.007 0.000 0.270 7 S C 0.537 175.188 174.600 0.085 0.000 1.145 7 S CA -0.265 58.066 58.200 0.218 0.000 0.852 7 S CB 1.482 64.833 63.200 0.252 0.000 1.119 7 S HN 0.899 nan 8.310 nan 0.000 0.465 8 N N 0.769 119.470 118.700 0.003 0.000 2.149 8 N HA -0.117 4.618 4.740 -0.007 0.000 0.188 8 N C -0.179 175.313 175.510 -0.029 0.000 1.019 8 N CA 0.964 53.996 53.050 -0.030 0.000 0.857 8 N CB 0.000 38.264 38.487 -0.372 0.000 0.997 8 N HN 0.514 nan 8.380 nan 0.000 0.426 9 R N 0.510 120.929 120.500 -0.135 0.000 2.854 9 R HA 0.466 4.802 4.340 -0.007 0.000 0.271 9 R C 0.267 176.336 176.300 -0.385 0.000 0.996 9 R CA -0.702 55.221 56.100 -0.294 0.000 0.961 9 R CB 1.473 31.586 30.300 -0.311 0.000 1.182 9 R HN 0.158 nan 8.270 nan 0.000 0.479 10 I N -2.736 117.450 120.570 -0.640 0.000 3.436 10 I HA 0.886 5.052 4.170 -0.007 0.000 0.300 10 I C -0.818 174.778 176.117 -0.867 0.000 1.131 10 I CA -1.353 59.245 61.300 -1.171 0.000 1.001 10 I CB 2.464 39.654 38.000 -1.352 0.000 1.305 10 I HN 0.538 nan 8.210 nan 0.000 0.494 11 A N 2.468 124.694 122.820 -0.989 0.000 2.569 11 A HA 0.737 5.053 4.320 -0.007 0.000 0.282 11 A C -2.858 174.507 177.584 -0.365 0.000 1.165 11 A CA -1.301 50.482 52.037 -0.423 0.000 0.747 11 A CB 0.204 19.143 19.000 -0.103 0.000 1.215 11 A HN 0.548 nan 8.150 nan 0.000 0.431 12 P HA 0.374 nan 4.420 nan 0.000 0.276 12 P C -1.854 175.058 177.300 -0.647 0.000 1.244 12 P CA -1.094 61.437 63.100 -0.948 0.000 0.801 12 P CB 0.359 31.647 31.700 -0.687 0.000 1.006 13 P HA -0.223 nan 4.420 nan 0.000 0.212 13 P C 0.444 177.601 177.300 -0.238 0.000 1.128 13 P CA 1.682 64.548 63.100 -0.391 0.000 0.961 13 P CB -0.201 31.271 31.700 -0.380 0.000 0.782 20 A N 1.818 124.655 122.820 0.028 0.000 2.350 20 A HA 0.745 5.061 4.320 -0.007 0.000 0.293 20 A C 0.893 178.510 177.584 0.055 0.000 1.231 20 A CA 0.110 52.176 52.037 0.049 0.000 0.883 20 A CB -0.110 18.926 19.000 0.061 0.000 1.133 20 A HN 0.921 nan 8.150 nan 0.000 0.533 21 G N 1.364 110.199 108.800 0.059 0.000 2.621 21 G HA2 0.414 4.369 3.960 -0.007 0.000 0.271 21 G HA3 0.414 4.369 3.960 -0.007 0.000 0.271 21 G C 1.102 176.028 174.900 0.045 0.000 1.236 21 G CA 0.008 45.142 45.100 0.056 0.000 0.958 21 G HN 0.969 nan 8.290 nan 0.000 0.512 22 G N -0.519 108.300 108.800 0.032 0.000 2.446 22 G HA2 -0.166 3.789 3.960 -0.007 0.000 0.217 22 G HA3 -0.166 3.789 3.960 -0.007 0.000 0.217 22 G C 1.696 176.567 174.900 -0.048 0.000 1.168 22 G CA 1.310 46.410 45.100 0.000 0.000 0.771 22 G HN 0.548 nan 8.290 nan 0.000 0.551 23 L N 1.215 122.400 121.223 -0.064 0.000 2.109 23 L HA 0.304 4.640 4.340 -0.007 0.000 0.207 23 L C 2.978 179.795 176.870 -0.088 0.000 1.086 23 L CA 2.005 56.771 54.840 -0.124 0.000 0.760 23 L CB -0.703 41.264 42.059 -0.153 0.000 0.910 23 L HN 0.217 nan 8.230 nan 0.000 0.437 24 A N -0.296 122.532 122.820 0.013 0.000 1.940 24 A HA -0.182 4.134 4.320 -0.007 0.000 0.219 24 A C 2.309 179.919 177.584 0.043 0.000 1.176 24 A CA 2.462 54.565 52.037 0.110 0.000 0.631 24 A CB -1.421 17.723 19.000 0.240 0.000 0.814 24 A HN 0.560 nan 8.150 nan 0.000 0.446 25 V N -1.978 117.964 119.914 0.045 0.000 2.515 25 V HA 0.013 4.129 4.120 -0.007 0.000 0.250 25 V C 2.274 178.398 176.094 0.051 0.000 1.058 25 V CA 1.892 64.226 62.300 0.056 0.000 1.064 25 V CB -1.649 30.209 31.823 0.060 0.000 0.675 25 V HN 0.387 nan 8.190 nan 0.000 0.461 26 G N 0.563 109.393 108.800 0.051 0.000 2.404 26 G HA2 -0.146 3.810 3.960 -0.007 0.000 0.215 26 G HA3 -0.146 3.810 3.960 -0.007 0.000 0.215 26 G C 1.561 176.504 174.900 0.072 0.000 1.174 26 G CA 1.167 46.364 45.100 0.162 0.000 0.780 26 G HN 0.523 nan 8.290 nan 0.000 0.537 27 I N 0.374 120.850 120.570 -0.157 0.000 2.226 27 I HA -0.141 4.025 4.170 -0.007 0.000 0.245 27 I C 2.689 178.623 176.117 -0.305 0.000 1.100 27 I CA 0.747 61.787 61.300 -0.432 0.000 1.374 27 I CB -0.144 37.239 38.000 -1.028 0.000 1.057 27 I HN 0.122 nan 8.210 nan 0.000 0.413 28 L N 0.087 121.200 121.223 -0.185 0.000 2.093 28 L HA -0.091 4.244 4.340 -0.007 0.000 0.208 28 L C 2.641 179.515 176.870 0.007 0.000 1.085 28 L CA 1.347 56.163 54.840 -0.040 0.000 0.755 28 L CB -0.986 41.138 42.059 0.109 0.000 0.904 28 L HN 0.301 nan 8.230 nan 0.000 0.435 29 G N -0.396 108.424 108.800 0.033 0.000 2.418 29 G HA2 -0.240 3.715 3.960 -0.007 0.000 0.217 29 G HA3 -0.240 3.715 3.960 -0.007 0.000 0.217 29 G C 1.777 176.706 174.900 0.048 0.000 1.158 29 G CA 0.800 45.935 45.100 0.057 0.000 0.771 29 G HN 0.452 nan 8.290 nan 0.000 0.545 30 A N 0.672 123.524 122.820 0.054 0.000 1.858 30 A HA 0.078 4.394 4.320 -0.007 0.000 0.216 30 A C 2.427 180.025 177.584 0.023 0.000 1.190 30 A CA 1.344 53.423 52.037 0.069 0.000 0.617 30 A CB -0.485 18.626 19.000 0.185 0.000 0.827 30 A HN 0.341 nan 8.150 nan 0.000 0.443 31 L N -1.235 119.970 121.223 -0.030 0.000 2.141 31 L HA -0.123 4.213 4.340 -0.007 0.000 0.209 31 L C 2.546 179.394 176.870 -0.036 0.000 1.094 31 L CA 1.500 56.301 54.840 -0.064 0.000 0.763 31 L CB -0.281 41.681 42.059 -0.161 0.000 0.908 31 L HN 0.345 nan 8.230 nan 0.000 0.437 32 K N -0.270 120.126 120.400 -0.007 0.000 2.217 32 K HA -0.040 4.276 4.320 -0.007 0.000 0.202 32 K C 2.138 178.750 176.600 0.020 0.000 1.051 32 K CA 0.916 57.214 56.287 0.018 0.000 0.952 32 K CB 0.030 32.557 32.500 0.045 0.000 0.736 32 K HN 0.269 nan 8.250 nan 0.000 0.453 33 A N 0.595 123.427 122.820 0.019 0.000 1.874 33 A HA 0.008 4.324 4.320 -0.007 0.000 0.214 33 A C 2.181 179.772 177.584 0.011 0.000 1.189 33 A CA 1.611 53.659 52.037 0.018 0.000 0.615 33 A CB -0.442 18.570 19.000 0.020 0.000 0.830 33 A HN 0.321 nan 8.150 nan 0.000 0.443 34 A N -1.404 121.420 122.820 0.006 0.000 2.030 34 A HA 0.466 4.782 4.320 -0.007 0.000 0.215 34 A C 1.536 179.120 177.584 0.000 0.000 1.164 34 A CA 1.255 53.294 52.037 0.004 0.000 0.697 34 A CB -1.025 17.979 19.000 0.007 0.000 0.827 34 A HN 2.122 nan 8.150 nan 0.000 0.457 35 G N -2.498 106.297 108.800 -0.008 0.000 2.785 35 G HA2 0.423 4.379 3.960 -0.007 0.000 0.685 35 G HA3 0.423 4.379 3.960 -0.007 0.000 0.685 35 G C 0.518 175.402 174.900 -0.027 0.000 1.480 35 G CA -0.002 45.087 45.100 -0.018 0.000 0.915 35 G HN 2.239 nan 8.290 nan 0.000 0.576 36 G N -0.599 108.173 108.800 -0.047 0.000 2.403 36 G HA2 0.527 4.483 3.960 -0.007 0.000 0.223 36 G HA3 0.527 4.483 3.960 -0.007 0.000 0.223 36 G C -1.427 173.432 174.900 -0.070 0.000 1.287 36 G CA 0.083 45.161 45.100 -0.037 0.000 0.982 36 G HN 1.963 nan 8.290 nan 0.000 0.471 37 L N -0.347 120.856 121.223 -0.033 0.000 2.408 37 L HA 0.733 5.069 4.340 -0.007 0.000 0.268 37 L C -1.792 175.130 176.870 0.087 0.000 0.986 37 L CA -0.619 54.227 54.840 0.009 0.000 0.820 37 L CB 1.958 44.064 42.059 0.079 0.000 1.303 37 L HN 0.774 nan 8.230 nan 0.000 0.411 38 W N 6.055 127.252 121.300 -0.171 0.000 2.471 38 W HA 0.427 5.083 4.660 -0.007 0.000 0.318 38 W C -1.699 174.880 176.519 0.100 0.000 1.034 38 W CA -1.496 55.802 57.345 -0.078 0.000 1.224 38 W CB 1.336 30.649 29.460 -0.246 0.000 1.335 38 W HN 0.360 nan 8.180 nan 0.000 0.452 39 F N 5.199 125.360 119.950 0.351 0.000 2.507 39 F HA 0.818 5.341 4.527 -0.007 0.000 0.325 39 F C 0.125 176.012 175.800 0.145 0.000 1.116 39 F CA -0.049 58.070 58.000 0.199 0.000 0.930 39 F CB 1.618 40.757 39.000 0.232 0.000 1.146 39 F HN 0.486 nan 8.300 nan 0.000 0.447 40 G N 3.464 111.895 108.800 -0.615 0.000 2.349 40 G HA2 0.185 4.140 3.960 -0.007 0.000 0.294 40 G HA3 0.185 4.140 3.960 -0.007 0.000 0.294 40 G C -2.428 171.873 174.900 -0.998 0.000 1.380 40 G CA -1.006 43.777 45.100 -0.528 0.000 0.811 40 G HN 0.811 nan 8.290 nan 0.000 0.519 41 W N 1.564 122.247 121.300 -1.028 0.000 2.223 41 W HA 0.415 5.072 4.660 -0.006 0.000 0.334 41 W C 1.598 177.626 176.519 -0.817 0.000 1.334 41 W CA 0.257 56.870 57.345 -1.220 0.000 1.246 41 W CB 1.126 30.272 29.460 -0.525 0.000 1.184 41 W HN 0.772 nan 8.180 nan 0.000 0.563 42 S N 3.450 118.548 115.700 -1.003 0.000 2.515 42 S HA 0.104 4.569 4.470 -0.007 0.000 0.231 42 S C 1.683 175.601 174.600 -1.136 0.000 0.987 42 S CA 0.731 58.411 58.200 -0.866 0.000 0.936 42 S CB -0.458 62.413 63.200 -0.547 0.000 0.766 42 S HN 1.735 nan 8.310 nan 0.000 0.528 43 G N 0.466 107.944 108.800 -2.204 0.000 2.225 43 G HA2 -0.245 3.711 3.960 -0.007 0.000 0.254 43 G HA3 -0.245 3.711 3.960 -0.007 0.000 0.254 43 G C -0.117 174.169 174.900 -1.023 0.000 0.988 43 G CA 0.297 44.118 45.100 -2.132 0.000 0.625 43 G HN 0.572 nan 8.290 nan 0.000 0.527 44 E N 1.470 121.333 120.200 -0.561 0.000 2.266 44 E HA 0.492 4.838 4.350 -0.007 0.000 0.277 44 E C 0.587 177.312 176.600 0.209 0.000 1.018 44 E CA 0.367 56.695 56.400 -0.119 0.000 0.840 44 E CB 1.221 30.837 29.700 -0.139 0.000 1.082 44 E HN 0.436 nan 8.360 nan 0.000 0.395 45 T N -0.984 113.666 114.554 0.159 0.000 2.943 45 T HA 0.714 5.059 4.350 -0.007 0.000 0.284 45 T C 0.485 175.234 174.700 0.081 0.000 1.015 45 T CA -0.023 62.171 62.100 0.157 0.000 1.042 45 T CB 1.654 70.596 68.868 0.123 0.000 1.055 45 T HN 0.711 nan 8.240 nan 0.000 0.500 46 G N 1.866 110.707 108.800 0.069 0.000 2.707 46 G HA2 0.013 3.968 3.960 -0.007 0.000 0.686 46 G HA3 0.013 3.968 3.960 -0.007 0.000 0.686 46 G C -0.367 174.559 174.900 0.044 0.000 1.315 46 G CA -0.437 44.689 45.100 0.043 0.000 0.832 46 G HN 1.899 nan 8.290 nan 0.000 0.573 47 N N -1.031 117.686 118.700 0.030 0.000 2.678 47 N HA -0.148 4.588 4.740 -0.007 0.000 0.268 47 N C 0.596 176.130 175.510 0.041 0.000 1.010 47 N CA 1.668 54.734 53.050 0.027 0.000 0.784 47 N CB -0.586 37.910 38.487 0.015 0.000 0.905 47 N HN 0.886 nan 8.380 nan 0.000 0.552 48 E N -0.651 119.577 120.200 0.046 0.000 2.442 48 E HA 0.009 4.355 4.350 -0.007 0.000 0.195 48 E C 0.889 177.517 176.600 0.047 0.000 1.030 48 E CA 0.174 56.612 56.400 0.062 0.000 0.869 48 E CB 0.130 29.862 29.700 0.053 0.000 0.857 48 E HN 0.428 nan 8.360 nan 0.000 0.505 49 D N 1.863 122.282 120.400 0.031 0.000 2.103 49 D HA -0.173 4.462 4.640 -0.007 0.000 0.190 49 D C 0.784 177.103 176.300 0.032 0.000 0.997 49 D CA 1.212 55.227 54.000 0.024 0.000 0.833 49 D CB -0.489 40.321 40.800 0.016 0.000 0.961 49 D HN 0.379 nan 8.370 nan 0.000 0.447 50 Q N 1.559 121.379 119.800 0.033 0.000 2.414 50 Q HA 0.112 4.448 4.340 -0.007 0.000 0.288 50 Q C -2.237 173.791 176.000 0.048 0.000 1.086 50 Q CA -1.041 54.781 55.803 0.032 0.000 0.943 50 Q CB -0.442 28.310 28.738 0.023 0.000 1.282 50 Q HN -0.011 nan 8.270 nan 0.000 0.438 51 P HA -0.044 nan 4.420 nan 0.000 0.270 51 P C -0.590 176.759 177.300 0.081 0.000 1.221 51 P CA -0.466 62.669 63.100 0.060 0.000 0.788 51 P CB 0.252 31.980 31.700 0.048 0.000 0.904 52 L N 1.051 122.342 121.223 0.114 0.000 2.559 52 L HA -0.022 4.314 4.340 -0.007 0.000 0.282 52 L C 0.951 177.874 176.870 0.089 0.000 1.232 52 L CA 0.655 55.581 54.840 0.143 0.000 0.885 52 L CB -0.829 41.354 42.059 0.207 0.000 1.131 52 L HN 0.339 nan 8.230 nan 0.000 0.498 53 K N 4.150 124.582 120.400 0.054 0.000 2.284 53 K HA 0.268 4.583 4.320 -0.007 0.000 0.287 53 K C -0.681 175.944 176.600 0.042 0.000 1.081 53 K CA -0.178 56.119 56.287 0.017 0.000 0.910 53 K CB 0.275 32.750 32.500 -0.041 0.000 1.088 53 K HN 0.428 nan 8.250 nan 0.000 0.478 54 K N 3.128 123.566 120.400 0.064 0.000 2.244 54 K HA 0.423 4.739 4.320 -0.007 0.000 0.260 54 K C -1.219 175.440 176.600 0.099 0.000 0.951 54 K CA -0.971 55.378 56.287 0.104 0.000 0.826 54 K CB 2.027 34.593 32.500 0.110 0.000 1.108 54 K HN 0.257 nan 8.250 nan 0.000 0.433 55 V N 2.078 122.088 119.914 0.160 0.000 2.914 55 V HA 0.507 4.623 4.120 -0.007 0.000 0.314 55 V C -0.858 175.422 176.094 0.309 0.000 1.084 55 V CA -0.999 61.398 62.300 0.163 0.000 0.963 55 V CB 1.978 33.837 31.823 0.060 0.000 1.025 55 V HN 0.693 nan 8.190 nan 0.000 0.432 56 K N 2.450 123.000 120.400 0.249 0.000 2.507 56 K HA 0.562 4.878 4.320 -0.007 0.000 0.251 56 K C -1.231 175.527 176.600 0.265 0.000 0.943 56 K CA -0.639 55.817 56.287 0.282 0.000 0.794 56 K CB 1.830 34.428 32.500 0.162 0.000 1.188 56 K HN 0.675 nan 8.250 nan 0.000 0.428 57 K N 3.666 124.295 120.400 0.382 0.000 2.535 57 K HA 0.344 4.660 4.320 -0.007 0.000 0.253 57 K C 0.260 176.984 176.600 0.207 0.000 0.953 57 K CA 0.216 56.672 56.287 0.280 0.000 0.863 57 K CB 1.258 33.956 32.500 0.330 0.000 1.111 57 K HN 0.861 nan 8.250 nan 0.000 0.431 58 G N 4.242 113.119 108.800 0.128 0.000 2.698 58 G HA2 -0.411 3.545 3.960 -0.007 0.000 0.337 58 G HA3 -0.411 3.545 3.960 -0.007 0.000 0.337 58 G C 0.756 175.698 174.900 0.070 0.000 1.196 58 G CA 0.655 45.809 45.100 0.090 0.000 0.965 58 G HN 0.659 nan 8.290 nan 0.000 0.550 59 N N 1.265 119.998 118.700 0.054 0.000 2.412 59 N HA 0.239 4.974 4.740 -0.007 0.000 0.184 59 N C 0.654 176.154 175.510 -0.017 0.000 1.101 59 N CA 0.488 53.550 53.050 0.021 0.000 0.881 59 N CB -0.079 38.417 38.487 0.014 0.000 0.969 59 N HN 0.560 nan 8.380 nan 0.000 0.459 60 I N -0.600 119.950 120.570 -0.034 0.000 2.740 60 I HA 0.274 4.440 4.170 -0.007 0.000 0.303 60 I C -0.337 175.673 176.117 -0.177 0.000 1.044 60 I CA -0.564 60.608 61.300 -0.214 0.000 1.064 60 I CB 2.398 40.122 38.000 -0.461 0.000 1.249 60 I HN -0.292 nan 8.210 nan 0.000 0.433 61 T N 3.253 117.654 114.554 -0.256 0.000 2.881 61 T HA 0.386 4.732 4.350 -0.007 0.000 0.290 61 T C -1.220 173.422 174.700 -0.096 0.000 1.000 61 T CA -0.488 61.595 62.100 -0.028 0.000 0.978 61 T CB 1.062 69.961 68.868 0.051 0.000 0.997 61 T HN 0.327 nan 8.240 nan 0.000 0.443 62 W N 1.955 123.315 121.300 0.100 0.000 2.469 62 W HA 0.696 5.353 4.660 -0.006 0.000 0.320 62 W C -0.130 176.404 176.519 0.026 0.000 1.086 62 W CA -1.038 56.343 57.345 0.060 0.000 1.211 62 W CB 1.650 31.090 29.460 -0.035 0.000 1.298 62 W HN 0.689 nan 8.180 nan 0.000 0.525 63 A N 2.575 125.519 122.820 0.207 0.000 2.402 63 A HA 0.678 4.994 4.320 -0.007 0.000 0.291 63 A C -0.661 176.888 177.584 -0.058 0.000 1.051 63 A CA -0.464 51.667 52.037 0.156 0.000 0.716 63 A CB 1.315 20.515 19.000 0.333 0.000 1.223 63 A HN 0.461 nan 8.150 nan 0.000 0.425 64 S N 0.856 116.477 115.700 -0.131 0.000 2.595 64 S HA 0.932 5.397 4.470 -0.007 0.000 0.281 64 S C -0.606 173.864 174.600 -0.217 0.000 1.117 64 S CA -0.716 57.248 58.200 -0.393 0.000 0.873 64 S CB 1.344 64.264 63.200 -0.465 0.000 1.108 64 S HN 1.448 nan 8.310 nan 0.000 0.477 65 F N -0.507 119.351 119.950 -0.154 0.000 2.593 65 F HA 0.754 5.277 4.527 -0.006 0.000 0.320 65 F C -0.429 175.396 175.800 0.041 0.000 1.060 65 F CA -1.231 56.744 58.000 -0.041 0.000 0.940 65 F CB 0.588 39.574 39.000 -0.023 0.000 1.268 65 F HN 0.409 nan 8.300 nan 0.000 0.475 66 N N 1.007 119.842 118.700 0.225 0.000 2.463 66 N HA 0.493 5.229 4.740 -0.007 0.000 0.270 66 N C -1.219 174.515 175.510 0.374 0.000 1.205 66 N CA -0.389 52.823 53.050 0.271 0.000 0.974 66 N CB 1.135 39.709 38.487 0.144 0.000 1.197 66 N HN 0.430 nan 8.380 nan 0.000 0.504 67 L N 0.141 121.531 121.223 0.278 0.000 2.330 67 L HA 0.413 4.749 4.340 -0.007 0.000 0.271 67 L C 0.600 177.499 176.870 0.049 0.000 1.013 67 L CA -0.660 54.221 54.840 0.069 0.000 0.816 67 L CB 1.296 43.228 42.059 -0.212 0.000 1.287 67 L HN 0.717 nan 8.230 nan 0.000 0.435 68 S N 0.759 116.464 115.700 0.009 0.000 2.593 68 S HA 0.180 4.646 4.470 -0.007 0.000 0.269 68 S C 0.877 175.484 174.600 0.011 0.000 1.334 68 S CA -0.400 57.808 58.200 0.013 0.000 1.015 68 S CB 0.810 64.011 63.200 0.001 0.000 0.912 68 S HN 0.583 nan 8.310 nan 0.000 0.541 69 E N 0.746 120.960 120.200 0.023 0.000 2.077 69 E HA -0.217 4.128 4.350 -0.007 0.000 0.193 69 E C 2.099 178.717 176.600 0.029 0.000 0.989 69 E CA 1.677 58.094 56.400 0.030 0.000 0.800 69 E CB -0.397 29.322 29.700 0.032 0.000 0.746 69 E HN 0.930 nan 8.360 nan 0.000 0.452 70 Q N 0.622 120.436 119.800 0.022 0.000 2.119 70 Q HA -0.161 4.175 4.340 -0.007 0.000 0.201 70 Q C 1.507 177.527 176.000 0.033 0.000 0.972 70 Q CA 1.585 57.404 55.803 0.027 0.000 0.847 70 Q CB 0.101 28.850 28.738 0.017 0.000 0.903 70 Q HN 0.077 nan 8.270 nan 0.000 0.433 71 D N 0.811 121.217 120.400 0.011 0.000 2.078 71 D HA -0.184 4.452 4.640 -0.007 0.000 0.193 71 D C 1.968 178.314 176.300 0.076 0.000 0.990 71 D CA 0.950 54.954 54.000 0.006 0.000 0.827 71 D CB -0.370 40.387 40.800 -0.072 0.000 0.975 71 D HN 0.253 nan 8.370 nan 0.000 0.451 72 L N 1.093 122.324 121.223 0.014 0.000 2.021 72 L HA -0.265 4.071 4.340 -0.007 0.000 0.215 72 L C 2.010 178.957 176.870 0.128 0.000 1.074 72 L CA 1.961 56.813 54.840 0.021 0.000 0.760 72 L CB -0.648 41.371 42.059 -0.067 0.000 0.889 72 L HN 0.014 nan 8.230 nan 0.000 0.433 73 D N -0.848 119.612 120.400 0.100 0.000 2.117 73 D HA -0.194 4.442 4.640 -0.007 0.000 0.198 73 D C 2.077 178.450 176.300 0.121 0.000 0.982 73 D CA 1.367 55.429 54.000 0.103 0.000 0.828 73 D CB 0.233 41.077 40.800 0.073 0.000 0.967 73 D HN 0.417 nan 8.370 nan 0.000 0.464 74 E N -1.431 118.852 120.200 0.139 0.000 2.086 74 E HA -0.110 4.235 4.350 -0.007 0.000 0.190 74 E C 1.706 178.461 176.600 0.259 0.000 0.975 74 E CA 0.532 57.028 56.400 0.160 0.000 0.813 74 E CB -0.121 29.652 29.700 0.123 0.000 0.768 74 E HN 0.493 nan 8.360 nan 0.000 0.457 75 Y N -0.605 119.797 120.300 0.169 0.000 2.231 75 Y HA -0.149 4.397 4.550 -0.007 0.000 0.294 75 Y C 1.908 178.031 175.900 0.373 0.000 1.120 75 Y CA 1.055 59.325 58.100 0.284 0.000 1.141 75 Y CB -0.126 38.422 38.460 0.148 0.000 1.022 75 Y HN 0.006 nan 8.280 nan 0.000 0.523 76 Y N 0.740 120.894 120.300 -0.243 0.000 2.265 76 Y HA 0.106 4.652 4.550 -0.007 0.000 0.290 76 Y C 2.056 177.907 175.900 -0.083 0.000 1.137 76 Y CA 1.711 59.622 58.100 -0.314 0.000 1.147 76 Y CB -0.755 37.539 38.460 -0.278 0.000 1.104 76 Y HN 0.118 nan 8.280 nan 0.000 0.514 77 N N -0.411 118.308 118.700 0.032 0.000 2.166 77 N HA -0.189 4.546 4.740 -0.007 0.000 0.186 77 N C 1.655 177.136 175.510 -0.048 0.000 1.019 77 N CA 1.532 54.551 53.050 -0.052 0.000 0.856 77 N CB -0.022 38.503 38.487 0.063 0.000 0.993 77 N HN 0.520 nan 8.380 nan 0.000 0.426 78 Q N -0.396 119.418 119.800 0.024 0.000 2.123 78 Q HA 0.048 4.383 4.340 -0.007 0.000 0.193 78 Q C 1.493 177.511 176.000 0.031 0.000 0.981 78 Q CA 0.564 56.392 55.803 0.042 0.000 0.833 78 Q CB -0.106 28.682 28.738 0.084 0.000 0.914 78 Q HN 0.239 nan 8.270 nan 0.000 0.484 79 F N 1.104 121.040 119.950 -0.024 0.000 2.163 79 F HA -0.114 4.408 4.527 -0.007 0.000 0.297 79 F C 2.385 178.109 175.800 -0.127 0.000 1.094 79 F CA 1.223 59.183 58.000 -0.066 0.000 1.290 79 F CB 0.031 38.990 39.000 -0.070 0.000 1.017 79 F HN -0.032 nan 8.300 nan 0.000 0.483 80 S N 0.237 115.930 115.700 -0.012 0.000 2.355 80 S HA -0.143 4.322 4.470 -0.007 0.000 0.222 80 S C 1.486 176.046 174.600 -0.068 0.000 1.031 80 S CA 1.519 59.707 58.200 -0.020 0.000 0.993 80 S CB -0.292 62.868 63.200 -0.066 0.000 0.859 80 S HN 0.375 nan 8.310 nan 0.000 0.453 81 N N 0.280 118.889 118.700 -0.151 0.000 2.254 81 N HA 0.332 5.068 4.740 -0.007 0.000 0.190 81 N C 0.636 176.163 175.510 0.029 0.000 1.107 81 N CA 0.499 53.475 53.050 -0.123 0.000 0.869 81 N CB 0.543 38.799 38.487 -0.384 0.000 0.983 81 N HN 0.357 nan 8.380 nan 0.000 0.487 82 A N -0.891 121.913 122.820 -0.028 0.000 2.508 82 A HA 0.393 4.708 4.320 -0.007 0.000 0.250 82 A C 1.288 178.826 177.584 -0.075 0.000 1.208 82 A CA 0.014 52.056 52.037 0.008 0.000 0.960 82 A CB 0.581 19.584 19.000 0.005 0.000 1.099 82 A HN 0.009 nan 8.150 nan 0.000 0.542 83 V N -0.916 118.860 119.914 -0.229 0.000 3.278 83 V HA 0.118 4.234 4.120 -0.007 0.000 0.215 83 V C 2.118 178.001 176.094 -0.351 0.000 1.287 83 V CA 0.645 62.730 62.300 -0.358 0.000 1.302 83 V CB -0.642 30.733 31.823 -0.745 0.000 1.228 83 V HN 0.411 nan 8.190 nan 0.000 0.523 84 L N -0.210 120.706 121.223 -0.511 0.000 2.027 84 L HA -0.165 4.171 4.340 -0.007 0.000 0.206 84 L C 2.436 179.057 176.870 -0.416 0.000 1.074 84 L CA 2.178 56.705 54.840 -0.523 0.000 0.745 84 L CB -0.479 41.253 42.059 -0.545 0.000 0.898 84 L HN 0.595 nan 8.230 nan 0.000 0.433 85 W N 2.914 123.940 121.300 -0.457 0.000 2.354 85 W HA -0.124 4.532 4.660 -0.007 0.000 0.315 85 W C -0.697 175.851 176.519 0.048 0.000 1.206 85 W CA 1.724 58.877 57.345 -0.320 0.000 1.290 85 W CB -1.481 27.800 29.460 -0.298 0.000 1.152 85 W HN 0.096 nan 8.180 nan 0.000 0.489 86 P HA -0.145 nan 4.420 nan 0.000 0.216 86 P C 1.610 178.967 177.300 0.096 0.000 1.153 86 P CA 2.931 66.189 63.100 0.264 0.000 0.848 86 P CB -0.350 31.467 31.700 0.195 0.000 0.787 87 A N -0.260 122.579 122.820 0.032 0.000 1.877 87 A HA -0.144 4.171 4.320 -0.007 0.000 0.216 87 A C 2.196 179.786 177.584 0.010 0.000 1.186 87 A CA 1.350 53.391 52.037 0.007 0.000 0.620 87 A CB -1.865 17.144 19.000 0.014 0.000 0.822 87 A HN 0.131 nan 8.150 nan 0.000 0.443 88 F N -1.317 118.468 119.950 -0.275 0.000 2.451 88 F HA -0.118 4.405 4.527 -0.007 0.000 0.299 88 F C 1.609 177.150 175.800 -0.431 0.000 1.101 88 F CA 0.825 58.596 58.000 -0.383 0.000 1.436 88 F CB -0.042 38.714 39.000 -0.406 0.000 1.074 88 F HN 0.318 nan 8.300 nan 0.000 0.553 89 H N -1.971 117.034 119.070 -0.108 0.000 2.507 89 H HA 0.156 4.708 4.556 -0.007 0.000 0.294 89 H C -0.709 174.735 175.328 0.193 0.000 1.064 89 H CA -0.344 55.695 56.048 -0.015 0.000 1.138 89 H CB -0.570 29.055 29.762 -0.229 0.000 1.515 89 H HN 0.113 nan 8.280 nan 0.000 0.547 90 Y N 0.048 120.338 120.300 -0.017 0.000 3.568 90 Y HA -0.263 4.283 4.550 -0.007 0.000 0.220 90 Y C -0.081 175.807 175.900 -0.020 0.000 1.319 90 Y CA -0.038 58.039 58.100 -0.038 0.000 1.629 90 Y CB -0.998 37.421 38.460 -0.068 0.000 1.515 90 Y HN 0.285 nan 8.280 nan 0.000 0.613 91 R N 0.454 120.996 120.500 0.071 0.000 2.681 91 R HA 0.260 4.596 4.340 -0.007 0.000 0.277 91 R C 0.634 176.908 176.300 -0.044 0.000 1.563 91 R CA -0.527 55.579 56.100 0.010 0.000 1.673 91 R CB 0.451 30.750 30.300 -0.002 0.000 1.258 91 R HN 0.192 nan 8.270 nan 0.000 0.650 92 L N 1.598 122.787 121.223 -0.057 0.000 2.079 92 L HA -0.196 4.140 4.340 -0.007 0.000 0.210 92 L C 2.029 178.857 176.870 -0.071 0.000 1.081 92 L CA 1.977 56.772 54.840 -0.075 0.000 0.752 92 L CB -0.472 41.536 42.059 -0.085 0.000 0.896 92 L HN 0.460 nan 8.230 nan 0.000 0.433 93 D N -1.509 118.847 120.400 -0.073 0.000 2.311 93 D HA -0.213 4.422 4.640 -0.007 0.000 0.212 93 D C 1.675 177.916 176.300 -0.098 0.000 0.972 93 D CA 0.800 54.754 54.000 -0.078 0.000 0.887 93 D CB 0.012 40.765 40.800 -0.078 0.000 0.915 93 D HN 0.225 nan 8.370 nan 0.000 0.497 94 L N 0.828 121.977 121.223 -0.123 0.000 2.664 94 L HA 0.179 4.515 4.340 -0.007 0.000 0.233 94 L C 0.841 177.667 176.870 -0.073 0.000 1.113 94 L CA -0.202 54.550 54.840 -0.145 0.000 0.896 94 L CB 0.162 42.045 42.059 -0.292 0.000 1.163 94 L HN -0.002 nan 8.230 nan 0.000 0.497 95 V N 0.686 120.569 119.914 -0.052 0.000 2.715 95 V HA 0.192 4.308 4.120 -0.007 0.000 0.299 95 V C 0.114 176.207 176.094 -0.001 0.000 1.054 95 V CA -0.089 62.193 62.300 -0.030 0.000 1.077 95 V CB 0.901 32.698 31.823 -0.043 0.000 0.972 95 V HN 0.369 nan 8.190 nan 0.000 0.484 96 Q N 5.956 125.762 119.800 0.010 0.000 2.943 96 Q HA 0.297 4.633 4.340 -0.007 0.000 0.327 96 Q C -0.762 175.271 176.000 0.056 0.000 0.937 96 Q CA -0.214 55.607 55.803 0.030 0.000 0.914 96 Q CB 1.156 29.901 28.738 0.011 0.000 1.339 96 Q HN 0.890 nan 8.270 nan 0.000 0.417 97 F N 2.397 122.335 119.950 -0.020 0.000 2.506 97 F HA 0.096 4.619 4.527 -0.007 0.000 0.371 97 F C 0.031 175.869 175.800 0.063 0.000 1.078 97 F CA 0.601 58.618 58.000 0.028 0.000 1.195 97 F CB 0.520 39.518 39.000 -0.002 0.000 1.099 97 F HN 0.176 nan 8.300 nan 0.000 0.548 98 Q N 5.381 124.799 119.800 -0.637 0.000 2.379 98 Q HA 0.258 4.594 4.340 -0.007 0.000 0.278 98 Q C 0.455 176.070 176.000 -0.642 0.000 1.068 98 Q CA -1.030 54.499 55.803 -0.457 0.000 0.816 98 Q CB 2.442 31.097 28.738 -0.139 0.000 1.387 98 Q HN 0.727 nan 8.270 nan 0.000 0.413 99 R N 1.505 121.835 120.500 -0.282 0.000 2.081 99 R HA -0.106 4.230 4.340 -0.007 0.000 0.235 99 R C -0.914 175.391 176.300 0.008 0.000 1.131 99 R CA 1.896 57.954 56.100 -0.069 0.000 0.960 99 R CB -0.780 29.596 30.300 0.127 0.000 0.856 99 R HN 0.418 nan 8.270 nan 0.000 0.436 100 P HA -0.136 nan 4.420 nan 0.000 0.217 100 P C 0.588 177.904 177.300 0.025 0.000 1.148 100 P CA 1.877 64.987 63.100 0.015 0.000 0.828 100 P CB -0.022 31.684 31.700 0.011 0.000 0.783 101 A N -1.031 121.798 122.820 0.016 0.000 1.898 101 A HA -0.184 4.132 4.320 -0.007 0.000 0.216 101 A C 2.219 179.880 177.584 0.128 0.000 1.181 101 A CA 1.164 53.264 52.037 0.104 0.000 0.620 101 A CB -1.909 17.165 19.000 0.124 0.000 0.819 101 A HN 0.313 nan 8.150 nan 0.000 0.442 102 W N 1.191 122.376 121.300 -0.192 0.000 2.355 102 W HA -0.179 4.476 4.660 -0.007 0.000 0.309 102 W C 1.051 177.484 176.519 -0.144 0.000 1.206 102 W CA 1.799 58.920 57.345 -0.373 0.000 1.284 102 W CB -0.235 29.096 29.460 -0.216 0.000 1.145 102 W HN 0.399 nan 8.180 nan 0.000 0.502 103 D N 0.200 120.521 120.400 -0.131 0.000 2.123 103 D HA -0.150 4.486 4.640 -0.007 0.000 0.196 103 D C 2.337 178.532 176.300 -0.174 0.000 0.992 103 D CA 2.026 55.904 54.000 -0.204 0.000 0.833 103 D CB -1.124 39.647 40.800 -0.049 0.000 0.954 103 D HN 0.320 nan 8.370 nan 0.000 0.455 104 G N -0.162 108.603 108.800 -0.059 0.000 2.422 104 G HA2 -0.319 3.637 3.960 -0.007 0.000 0.218 104 G HA3 -0.319 3.637 3.960 -0.007 0.000 0.218 104 G C 1.595 176.518 174.900 0.039 0.000 1.146 104 G CA 0.672 45.774 45.100 0.004 0.000 0.769 104 G HN 0.282 nan 8.290 nan 0.000 0.547 105 Y N 1.191 121.425 120.300 -0.110 0.000 2.145 105 Y HA -0.038 4.508 4.550 -0.007 0.000 0.286 105 Y C 2.556 178.350 175.900 -0.176 0.000 1.145 105 Y CA 1.374 59.455 58.100 -0.031 0.000 1.148 105 Y CB -0.236 38.044 38.460 -0.300 0.000 0.981 105 Y HN 0.118 nan 8.280 nan 0.000 0.507 106 L N -0.361 120.610 121.223 -0.421 0.000 2.056 106 L HA -0.171 4.165 4.340 -0.007 0.000 0.207 106 L C 2.718 179.412 176.870 -0.293 0.000 1.078 106 L CA 1.515 56.080 54.840 -0.458 0.000 0.749 106 L CB -0.602 41.127 42.059 -0.549 0.000 0.901 106 L HN 0.120 nan 8.230 nan 0.000 0.433 107 R N 0.149 120.509 120.500 -0.232 0.000 2.081 107 R HA -0.147 4.189 4.340 -0.007 0.000 0.235 107 R C 2.210 178.387 176.300 -0.206 0.000 1.131 107 R CA 1.508 57.502 56.100 -0.177 0.000 0.960 107 R CB -0.139 30.083 30.300 -0.130 0.000 0.856 107 R HN 0.144 nan 8.270 nan 0.000 0.436 108 V N 1.585 121.340 119.914 -0.265 0.000 2.453 108 V HA -0.209 3.907 4.120 -0.007 0.000 0.247 108 V C 2.012 177.892 176.094 -0.355 0.000 1.048 108 V CA 1.650 63.705 62.300 -0.408 0.000 1.049 108 V CB -0.560 30.793 31.823 -0.784 0.000 0.672 108 V HN 0.439 nan 8.190 nan 0.000 0.457 109 N N 0.432 118.961 118.700 -0.285 0.000 2.120 109 N HA -0.163 4.573 4.740 -0.007 0.000 0.188 109 N C 1.965 177.481 175.510 0.009 0.000 1.024 109 N CA 1.635 54.649 53.050 -0.060 0.000 0.852 109 N CB -0.148 38.285 38.487 -0.090 0.000 1.003 109 N HN 0.486 nan 8.380 nan 0.000 0.424 110 A N 2.090 124.846 122.820 -0.107 0.000 1.908 110 A HA -0.110 4.205 4.320 -0.007 0.000 0.218 110 A C 2.200 179.721 177.584 -0.106 0.000 1.181 110 A CA 0.871 52.839 52.037 -0.115 0.000 0.627 110 A CB -0.688 18.237 19.000 -0.126 0.000 0.818 110 A HN 0.254 nan 8.150 nan 0.000 0.445 111 L N -0.846 120.298 121.223 -0.132 0.000 2.056 111 L HA -0.117 4.219 4.340 -0.007 0.000 0.207 111 L C 2.261 179.043 176.870 -0.147 0.000 1.078 111 L CA 1.835 56.582 54.840 -0.155 0.000 0.749 111 L CB -0.891 41.043 42.059 -0.210 0.000 0.901 111 L HN 0.309 nan 8.230 nan 0.000 0.433 112 L N 0.440 121.598 121.223 -0.109 0.000 2.083 112 L HA -0.094 4.242 4.340 -0.007 0.000 0.209 112 L C 2.893 179.912 176.870 0.247 0.000 1.083 112 L CA 1.851 56.718 54.840 0.045 0.000 0.752 112 L CB -1.454 40.700 42.059 0.158 0.000 0.899 112 L HN 0.272 nan 8.230 nan 0.000 0.433 113 A N -0.880 122.059 122.820 0.197 0.000 1.933 113 A HA -0.199 4.117 4.320 -0.007 0.000 0.218 113 A C 2.038 179.552 177.584 -0.116 0.000 1.175 113 A CA 1.776 53.754 52.037 -0.097 0.000 0.628 113 A CB -0.542 18.233 19.000 -0.375 0.000 0.814 113 A HN 0.376 nan 8.150 nan 0.000 0.444 114 D N -0.211 120.133 120.400 -0.094 0.000 2.117 114 D HA -0.092 4.543 4.640 -0.007 0.000 0.198 114 D C 1.903 178.159 176.300 -0.073 0.000 0.982 114 D CA 1.255 55.201 54.000 -0.091 0.000 0.828 114 D CB -0.219 40.531 40.800 -0.084 0.000 0.967 114 D HN 0.480 nan 8.370 nan 0.000 0.464 115 K N 0.175 120.545 120.400 -0.050 0.000 2.148 115 K HA 0.010 4.326 4.320 -0.007 0.000 0.204 115 K C 2.123 178.658 176.600 -0.109 0.000 1.050 115 K CA 0.216 56.507 56.287 0.006 0.000 0.942 115 K CB 0.138 32.708 32.500 0.117 0.000 0.724 115 K HN 0.137 nan 8.250 nan 0.000 0.446 116 L N 1.051 122.098 121.223 -0.292 0.000 2.095 116 L HA -0.083 4.253 4.340 -0.007 0.000 0.204 116 L C 2.151 178.877 176.870 -0.240 0.000 1.080 116 L CA 0.706 55.229 54.840 -0.529 0.000 0.759 116 L CB -0.135 41.615 42.059 -0.516 0.000 0.914 116 L HN 0.254 nan 8.230 nan 0.000 0.439 117 L N 0.513 121.640 121.223 -0.159 0.000 1.997 117 L HA -0.236 4.100 4.340 -0.007 0.000 0.216 117 L C -0.289 176.533 176.870 -0.081 0.000 1.074 117 L CA 2.016 56.788 54.840 -0.114 0.000 0.763 117 L CB -1.558 40.438 42.059 -0.105 0.000 0.890 117 L HN 0.247 nan 8.230 nan 0.000 0.434 118 P HA -0.157 nan 4.420 nan 0.000 0.221 118 P C 1.534 178.818 177.300 -0.027 0.000 1.145 118 P CA 1.226 64.305 63.100 -0.036 0.000 0.795 118 P CB 0.045 31.733 31.700 -0.019 0.000 0.775 119 L N -2.523 118.675 121.223 -0.041 0.000 2.509 119 L HA 0.086 4.422 4.340 -0.007 0.000 0.222 119 L C 1.104 177.962 176.870 -0.020 0.000 1.123 119 L CA -0.013 54.814 54.840 -0.022 0.000 0.856 119 L CB -0.484 41.558 42.059 -0.029 0.000 0.985 119 L HN -0.023 nan 8.230 nan 0.000 0.456 120 L N 0.279 121.482 121.223 -0.035 0.000 2.436 120 L HA 0.192 4.528 4.340 -0.007 0.000 0.265 120 L C 0.030 176.894 176.870 -0.011 0.000 1.168 120 L CA 0.056 54.885 54.840 -0.019 0.000 0.815 120 L CB 0.643 42.685 42.059 -0.029 0.000 1.109 120 L HN 0.159 nan 8.230 nan 0.000 0.462 121 Q N 0.292 120.091 119.800 -0.002 0.000 2.399 121 Q HA 0.193 4.529 4.340 -0.007 0.000 0.276 121 Q C -0.256 175.744 176.000 -0.001 0.000 1.098 121 Q CA -0.976 54.826 55.803 -0.001 0.000 0.827 121 Q CB 2.083 30.823 28.738 0.005 0.000 1.386 121 Q HN 0.472 nan 8.270 nan 0.000 0.443 122 D N 0.672 121.070 120.400 -0.003 0.000 2.158 122 D HA -0.173 4.463 4.640 -0.007 0.000 0.197 122 D C 0.597 176.897 176.300 0.001 0.000 0.995 122 D CA 1.517 55.515 54.000 -0.004 0.000 0.846 122 D CB 0.194 40.990 40.800 -0.005 0.000 0.941 122 D HN 0.481 nan 8.370 nan 0.000 0.456 123 D N 0.571 120.973 120.400 0.004 0.000 2.339 123 D HA -0.035 4.600 4.640 -0.007 0.000 0.217 123 D C -0.442 175.865 176.300 0.012 0.000 1.050 123 D CA -0.089 53.914 54.000 0.006 0.000 0.856 123 D CB 0.290 41.092 40.800 0.004 0.000 0.922 123 D HN 0.088 nan 8.370 nan 0.000 0.518 124 D N 0.704 121.115 120.400 0.018 0.000 2.488 124 D HA 0.042 4.678 4.640 -0.007 0.000 0.238 124 D C 0.684 177.009 176.300 0.041 0.000 1.138 124 D CA 0.455 54.473 54.000 0.031 0.000 0.873 124 D CB 1.282 42.104 40.800 0.037 0.000 1.183 124 D HN 0.157 nan 8.370 nan 0.000 0.458 125 I N 2.653 123.254 120.570 0.051 0.000 2.428 125 I HA 0.313 4.478 4.170 -0.007 0.000 0.296 125 I C 0.239 176.431 176.117 0.126 0.000 0.985 125 I CA -0.673 60.667 61.300 0.068 0.000 1.260 125 I CB 1.096 39.117 38.000 0.035 0.000 1.389 125 I HN 0.079 nan 8.210 nan 0.000 0.484 126 I N 5.112 125.786 120.570 0.174 0.000 2.418 126 I HA 0.242 4.407 4.170 -0.007 0.000 0.287 126 I C -1.241 175.107 176.117 0.386 0.000 1.008 126 I CA -0.481 60.974 61.300 0.259 0.000 1.104 126 I CB 2.096 40.240 38.000 0.239 0.000 1.264 126 I HN 0.531 nan 8.210 nan 0.000 0.438 127 W N 8.752 130.147 121.300 0.159 0.000 2.362 127 W HA 0.532 5.188 4.660 -0.007 0.000 0.316 127 W C -1.453 175.104 176.519 0.063 0.000 1.024 127 W CA -1.088 56.308 57.345 0.085 0.000 1.270 127 W CB 0.942 30.373 29.460 -0.048 0.000 1.273 127 W HN 0.157 nan 8.180 nan 0.000 0.424 128 I N 6.281 127.105 120.570 0.423 0.000 2.392 128 I HA 0.243 4.409 4.170 -0.007 0.000 0.295 128 I C 0.126 176.206 176.117 -0.062 0.000 0.985 128 I CA -0.819 60.667 61.300 0.310 0.000 1.221 128 I CB 1.238 39.655 38.000 0.694 0.000 1.366 128 I HN 0.311 nan 8.210 nan 0.000 0.467 129 H N 4.445 123.565 119.070 0.084 0.000 2.539 129 H HA 0.394 4.946 4.556 -0.007 0.000 0.332 129 H C -0.670 174.754 175.328 0.160 0.000 1.031 129 H CA -0.309 55.755 56.048 0.025 0.000 1.206 129 H CB 1.776 31.559 29.762 0.035 0.000 1.446 129 H HN 0.590 nan 8.280 nan 0.000 0.496 130 D N 0.602 121.075 120.400 0.122 0.000 10.605 130 D HA -0.219 4.417 4.640 -0.007 0.000 0.353 130 D C 0.704 177.333 176.300 0.548 0.000 3.115 130 D CA 0.477 54.693 54.000 0.359 0.000 2.585 130 D CB -0.413 40.620 40.800 0.388 0.000 1.232 130 D HN 0.651 nan 8.370 nan 0.000 0.955 131 Y N -0.151 120.449 120.300 0.500 0.000 2.497 131 Y HA 0.045 4.591 4.550 -0.007 0.000 0.292 131 Y C 2.012 178.145 175.900 0.390 0.000 1.137 131 Y CA 1.780 60.103 58.100 0.371 0.000 1.285 131 Y CB -0.800 37.663 38.460 0.004 0.000 0.991 131 Y HN 0.455 nan 8.280 nan 0.000 0.556 132 H N 0.644 119.714 119.070 0.000 0.000 2.491 132 H HA 0.075 4.626 4.556 -0.007 0.000 0.290 132 H C 0.798 176.394 175.328 0.446 0.000 1.050 132 H CA 1.531 57.748 56.048 0.281 0.000 1.309 132 H CB -0.156 29.688 29.762 0.136 0.000 1.392 132 H HN 0.415 nan 8.280 nan 0.000 0.554 133 L N 0.394 121.944 121.223 0.544 0.000 3.218 133 L HA 0.185 4.520 4.340 -0.007 0.000 0.279 133 L C 0.704 177.867 176.870 0.488 0.000 1.287 133 L CA -0.082 55.031 54.840 0.456 0.000 1.024 133 L CB 0.363 42.649 42.059 0.379 0.000 1.409 133 L HN 0.184 nan 8.230 nan 0.000 0.580 134 L N 0.753 122.250 121.223 0.457 0.000 2.043 134 L HA -0.159 4.177 4.340 -0.007 0.000 0.212 134 L C -0.523 176.529 176.870 0.303 0.000 1.075 134 L CA 1.605 56.607 54.840 0.270 0.000 0.752 134 L CB -1.342 40.986 42.059 0.447 0.000 0.891 134 L HN 0.323 nan 8.230 nan 0.000 0.432 135 P HA -0.063 nan 4.420 nan 0.000 0.253 135 P C 1.105 178.508 177.300 0.172 0.000 1.260 135 P CA 0.490 63.693 63.100 0.173 0.000 0.800 135 P CB 0.024 31.745 31.700 0.036 0.000 1.162 136 F N 1.424 121.434 119.950 0.100 0.000 2.163 136 F HA 0.006 4.529 4.527 -0.007 0.000 0.297 136 F C 2.260 178.020 175.800 -0.067 0.000 1.094 136 F CA 1.117 59.159 58.000 0.069 0.000 1.290 136 F CB -0.694 38.433 39.000 0.212 0.000 1.017 136 F HN -0.083 nan 8.300 nan 0.000 0.483 137 A N -0.476 122.173 122.820 -0.285 0.000 1.908 137 A HA -0.293 4.023 4.320 -0.007 0.000 0.218 137 A C 2.387 179.767 177.584 -0.339 0.000 1.181 137 A CA 2.024 53.708 52.037 -0.588 0.000 0.627 137 A CB -1.478 16.712 19.000 -1.351 0.000 0.818 137 A HN 0.625 nan 8.150 nan 0.000 0.445 138 H N -0.348 118.545 119.070 -0.296 0.000 2.319 138 H HA -0.122 4.429 4.556 -0.007 0.000 0.299 138 H C 1.862 177.060 175.328 -0.217 0.000 1.092 138 H CA 1.873 57.803 56.048 -0.197 0.000 1.302 138 H CB 0.038 29.731 29.762 -0.116 0.000 1.373 138 H HN 0.419 nan 8.280 nan 0.000 0.497 139 E N 0.795 120.886 120.200 -0.182 0.000 2.118 139 E HA -0.128 4.217 4.350 -0.007 0.000 0.195 139 E C 2.721 179.097 176.600 -0.374 0.000 0.992 139 E CA 0.484 56.719 56.400 -0.275 0.000 0.804 139 E CB -0.279 29.248 29.700 -0.288 0.000 0.741 139 E HN 0.532 nan 8.360 nan 0.000 0.458 140 L N 0.522 121.471 121.223 -0.457 0.000 2.027 140 L HA -0.135 4.200 4.340 -0.007 0.000 0.206 140 L C 2.490 179.199 176.870 -0.269 0.000 1.074 140 L CA 0.842 55.452 54.840 -0.384 0.000 0.745 140 L CB -0.333 41.494 42.059 -0.387 0.000 0.898 140 L HN -0.003 nan 8.230 nan 0.000 0.433 141 R N 1.303 121.642 120.500 -0.268 0.000 2.091 141 R HA -0.166 4.169 4.340 -0.007 0.000 0.238 141 R C 2.047 178.209 176.300 -0.230 0.000 1.136 141 R CA 1.492 57.458 56.100 -0.224 0.000 0.959 141 R CB -0.809 29.354 30.300 -0.228 0.000 0.856 141 R HN 0.539 nan 8.270 nan 0.000 0.437 142 K N 0.394 120.614 120.400 -0.298 0.000 2.439 142 K HA -0.019 4.297 4.320 -0.007 0.000 0.197 142 K C 1.350 177.843 176.600 -0.179 0.000 1.041 142 K CA 0.887 57.027 56.287 -0.245 0.000 0.970 142 K CB -0.017 32.315 32.500 -0.281 0.000 0.773 142 K HN 0.052 nan 8.250 nan 0.000 0.479 143 R N 0.386 120.776 120.500 -0.184 0.000 2.356 143 R HA 0.081 4.416 4.340 -0.007 0.000 0.234 143 R C 0.466 176.693 176.300 -0.122 0.000 0.929 143 R CA 0.426 56.437 56.100 -0.148 0.000 1.084 143 R CB 0.404 30.605 30.300 -0.165 0.000 1.105 143 R HN 0.533 nan 8.270 nan 0.000 0.515 144 G N 0.970 109.698 108.800 -0.119 0.000 2.143 144 G HA2 -0.262 3.694 3.960 -0.007 0.000 0.249 144 G HA3 -0.262 3.694 3.960 -0.007 0.000 0.249 144 G C 0.035 174.885 174.900 -0.083 0.000 0.981 144 G CA 0.209 45.254 45.100 -0.091 0.000 0.665 144 G HN 0.303 nan 8.290 nan 0.000 0.528 145 V N -0.558 119.294 119.914 -0.102 0.000 2.432 145 V HA 0.664 4.780 4.120 -0.007 0.000 0.271 145 V C 0.845 176.900 176.094 -0.065 0.000 1.046 145 V CA -0.137 62.114 62.300 -0.082 0.000 0.945 145 V CB 1.219 32.988 31.823 -0.089 0.000 0.992 145 V HN 0.135 nan 8.190 nan 0.000 0.471 146 N N 4.561 123.236 118.700 -0.041 0.000 2.280 146 N HA 0.128 4.863 4.740 -0.007 0.000 0.192 146 N C 0.505 176.009 175.510 -0.009 0.000 1.109 146 N CA 0.148 53.183 53.050 -0.025 0.000 0.855 146 N CB -0.111 38.365 38.487 -0.020 0.000 0.974 146 N HN 0.756 nan 8.380 nan 0.000 0.482 147 N N 1.265 119.962 118.700 -0.005 0.000 2.340 147 N HA 0.036 4.772 4.740 -0.007 0.000 0.236 147 N C 0.037 175.565 175.510 0.031 0.000 1.296 147 N CA 0.169 53.227 53.050 0.014 0.000 0.896 147 N CB 0.794 39.295 38.487 0.023 0.000 1.127 147 N HN -0.022 nan 8.380 nan 0.000 0.442 148 R N 1.145 121.668 120.500 0.038 0.000 2.449 148 R HA 0.279 4.615 4.340 -0.007 0.000 0.296 148 R C -0.296 176.063 176.300 0.099 0.000 1.047 148 R CA 0.416 56.548 56.100 0.053 0.000 1.018 148 R CB 0.085 30.400 30.300 0.024 0.000 0.962 148 R HN 0.434 nan 8.270 nan 0.000 0.428 149 I N 1.639 122.298 120.570 0.149 0.000 2.447 149 I HA 0.376 4.542 4.170 -0.007 0.000 0.287 149 I C 0.382 176.742 176.117 0.404 0.000 1.023 149 I CA -0.779 60.679 61.300 0.264 0.000 1.083 149 I CB 2.266 40.394 38.000 0.212 0.000 1.245 149 I HN 0.654 nan 8.210 nan 0.000 0.434 150 G N 4.683 113.751 108.800 0.447 0.000 2.432 150 G HA2 0.679 4.635 3.960 -0.007 0.000 0.331 150 G HA3 0.679 4.635 3.960 -0.007 0.000 0.331 150 G C -1.763 173.505 174.900 0.614 0.000 1.170 150 G CA -0.377 45.015 45.100 0.487 0.000 0.943 150 G HN 0.380 nan 8.290 nan 0.000 0.483 151 F N 1.221 121.262 119.950 0.151 0.000 2.532 151 F HA 0.763 5.286 4.527 -0.007 0.000 0.321 151 F C -1.501 174.329 175.800 0.050 0.000 1.089 151 F CA -1.953 55.924 58.000 -0.206 0.000 0.926 151 F CB 2.098 40.432 39.000 -1.109 0.000 1.168 151 F HN 0.358 nan 8.300 nan 0.000 0.459 152 F N 7.400 126.839 119.950 -0.851 0.000 2.518 152 F HA 0.500 5.022 4.527 -0.007 0.000 0.323 152 F C -1.736 173.492 175.800 -0.953 0.000 1.129 152 F CA -0.861 56.727 58.000 -0.686 0.000 0.920 152 F CB 1.152 39.884 39.000 -0.447 0.000 1.160 152 F HN 0.393 nan 8.300 nan 0.000 0.440 153 L N 7.248 127.694 121.223 -1.294 0.000 2.260 153 L HA 0.252 4.588 4.340 -0.007 0.000 0.289 153 L C 0.602 177.108 176.870 -0.608 0.000 1.057 153 L CA -0.217 54.255 54.840 -0.614 0.000 0.811 153 L CB 0.707 42.680 42.059 -0.143 0.000 1.184 153 L HN 0.813 nan 8.230 nan 0.000 0.429 154 H N 5.487 124.563 119.070 0.010 0.000 2.548 154 H HA 0.102 4.653 4.556 -0.007 0.000 0.268 154 H C 0.473 175.956 175.328 0.258 0.000 0.975 154 H CA 0.480 56.685 56.048 0.261 0.000 1.195 154 H CB 0.765 30.778 29.762 0.419 0.000 1.397 154 H HN 0.584 nan 8.280 nan 0.000 0.572 155 I N -1.652 119.115 120.570 0.329 0.000 3.133 155 I HA 0.516 4.682 4.170 -0.007 0.000 0.311 155 I C -2.790 173.406 176.117 0.130 0.000 1.072 155 I CA -2.883 58.528 61.300 0.185 0.000 1.015 155 I CB 1.720 39.768 38.000 0.080 0.000 1.233 155 I HN -0.330 nan 8.210 nan 0.000 0.473 156 P HA 0.171 nan 4.420 nan 0.000 0.272 156 P C -1.362 175.971 177.300 0.055 0.000 1.223 156 P CA 0.218 63.336 63.100 0.029 0.000 0.784 156 P CB 0.266 31.926 31.700 -0.065 0.000 0.923 157 F N 3.930 123.859 119.950 -0.035 0.000 2.411 157 F HA 0.431 4.954 4.527 -0.007 0.000 0.352 157 F C -2.136 173.485 175.800 -0.299 0.000 1.123 157 F CA -2.506 55.335 58.000 -0.266 0.000 1.044 157 F CB 1.341 40.291 39.000 -0.084 0.000 1.135 157 F HN 0.202 nan 8.300 nan 0.000 0.461 158 P HA 0.184 nan 4.420 nan 0.000 0.276 158 P C -0.726 176.483 177.300 -0.151 0.000 1.244 158 P CA -0.330 62.503 63.100 -0.444 0.000 0.801 158 P CB 0.987 32.193 31.700 -0.823 0.000 1.006 159 T N 0.354 114.879 114.554 -0.048 0.000 2.795 159 T HA 0.089 4.434 4.350 -0.007 0.000 0.314 159 T C -1.638 173.060 174.700 -0.003 0.000 1.069 159 T CA -1.076 61.036 62.100 0.021 0.000 1.071 159 T CB -0.939 67.964 68.868 0.059 0.000 0.988 159 T HN 0.265 nan 8.240 nan 0.000 0.543 160 P HA -0.143 nan 4.420 nan 0.000 0.216 160 P C 1.636 178.911 177.300 -0.042 0.000 1.154 160 P CA 1.026 64.138 63.100 0.020 0.000 0.865 160 P CB 0.038 31.732 31.700 -0.010 0.000 0.789 161 E N -1.278 118.890 120.200 -0.053 0.000 2.204 161 E HA -0.139 4.207 4.350 -0.007 0.000 0.195 161 E C 1.855 178.385 176.600 -0.117 0.000 0.990 161 E CA 1.038 57.391 56.400 -0.078 0.000 0.821 161 E CB -0.429 29.242 29.700 -0.048 0.000 0.750 161 E HN 0.329 nan 8.360 nan 0.000 0.477 162 I N -0.738 119.745 120.570 -0.144 0.000 2.685 162 I HA -0.104 4.061 4.170 -0.007 0.000 0.251 162 I C 1.978 177.973 176.117 -0.204 0.000 1.102 162 I CA 0.196 61.362 61.300 -0.222 0.000 1.442 162 I CB -0.295 37.450 38.000 -0.424 0.000 1.194 162 I HN -0.053 nan 8.210 nan 0.000 0.448 163 F N 2.149 121.910 119.950 -0.315 0.000 2.126 163 F HA -0.272 4.251 4.527 -0.007 0.000 0.299 163 F C 2.115 177.777 175.800 -0.231 0.000 1.096 163 F CA 1.694 59.536 58.000 -0.263 0.000 1.255 163 F CB -0.397 38.482 39.000 -0.201 0.000 0.997 163 F HN 0.120 nan 8.300 nan 0.000 0.479 164 N N 0.537 119.062 118.700 -0.292 0.000 2.520 164 N HA -0.064 4.672 4.740 -0.007 0.000 0.185 164 N C 1.809 176.965 175.510 -0.590 0.000 1.068 164 N CA 0.943 53.569 53.050 -0.706 0.000 0.911 164 N CB -0.598 37.526 38.487 -0.606 0.000 0.961 164 N HN 0.420 nan 8.380 nan 0.000 0.446 165 A N 0.213 122.803 122.820 -0.383 0.000 2.015 165 A HA -0.007 4.309 4.320 -0.007 0.000 0.219 165 A C 0.640 178.034 177.584 -0.317 0.000 1.163 165 A CA 0.289 52.147 52.037 -0.298 0.000 0.646 165 A CB -0.229 18.639 19.000 -0.220 0.000 0.806 165 A HN 0.103 nan 8.150 nan 0.000 0.448 166 L N 0.329 121.326 121.223 -0.378 0.000 2.534 166 L HA 0.148 4.484 4.340 -0.007 0.000 0.271 166 L C -1.519 175.133 176.870 -0.364 0.000 1.178 166 L CA -1.401 53.217 54.840 -0.369 0.000 0.907 166 L CB 0.491 42.306 42.059 -0.407 0.000 1.164 166 L HN 0.055 nan 8.230 nan 0.000 0.482 167 P HA -0.079 nan 4.420 nan 0.000 0.225 167 P C 1.071 178.069 177.300 -0.503 0.000 1.148 167 P CA 0.913 63.638 63.100 -0.624 0.000 0.779 167 P CB 0.348 31.314 31.700 -1.223 0.000 0.780 168 T N -1.950 112.277 114.554 -0.545 0.000 3.174 168 T HA 0.089 4.435 4.350 -0.007 0.000 0.269 168 T C 1.191 175.696 174.700 -0.325 0.000 1.017 168 T CA -0.573 61.176 62.100 -0.584 0.000 0.899 168 T CB -0.779 67.329 68.868 -1.267 0.000 1.077 168 T HN 0.083 nan 8.240 nan 0.000 0.552 169 Y N 1.487 121.585 120.300 -0.336 0.000 2.193 169 Y HA -0.198 4.348 4.550 -0.007 0.000 0.285 169 Y C 1.915 177.896 175.900 0.135 0.000 1.166 169 Y CA 1.898 59.828 58.100 -0.284 0.000 1.181 169 Y CB -0.613 37.519 38.460 -0.547 0.000 0.976 169 Y HN 0.321 nan 8.280 nan 0.000 0.520 170 D N -0.275 119.558 120.400 -0.945 0.000 2.097 170 D HA -0.176 4.460 4.640 -0.007 0.000 0.195 170 D C 1.738 177.946 176.300 -0.152 0.000 0.989 170 D CA 1.959 55.588 54.000 -0.617 0.000 0.827 170 D CB -0.854 39.545 40.800 -0.669 0.000 0.966 170 D HN 0.469 nan 8.370 nan 0.000 0.456 171 T N 1.147 115.628 114.554 -0.122 0.000 2.746 171 T HA -0.084 4.262 4.350 -0.007 0.000 0.267 171 T C 1.976 176.770 174.700 0.155 0.000 1.039 171 T CA 0.359 62.469 62.100 0.015 0.000 1.142 171 T CB -0.186 68.769 68.868 0.145 0.000 0.866 171 T HN -0.012 nan 8.240 nan 0.000 0.444 172 L N 0.902 122.299 121.223 0.291 0.000 2.013 172 L HA -0.032 4.304 4.340 -0.007 0.000 0.212 172 L C 2.351 179.497 176.870 0.460 0.000 1.073 172 L CA 1.522 56.645 54.840 0.472 0.000 0.753 172 L CB -1.318 41.134 42.059 0.654 0.000 0.890 172 L HN 0.308 nan 8.230 nan 0.000 0.432 173 L N -1.169 120.341 121.223 0.479 0.000 2.046 173 L HA -0.217 4.119 4.340 -0.007 0.000 0.208 173 L C 2.443 179.537 176.870 0.373 0.000 1.077 173 L CA 1.109 56.244 54.840 0.492 0.000 0.747 173 L CB -0.464 41.895 42.059 0.501 0.000 0.896 173 L HN 0.313 nan 8.230 nan 0.000 0.432 174 E N -0.253 120.029 120.200 0.137 0.000 2.077 174 E HA -0.263 4.083 4.350 -0.007 0.000 0.193 174 E C 2.269 178.844 176.600 -0.043 0.000 0.989 174 E CA 1.215 57.487 56.400 -0.213 0.000 0.800 174 E CB -0.033 29.343 29.700 -0.539 0.000 0.746 174 E HN 0.534 nan 8.360 nan 0.000 0.452 175 Q N 0.211 120.011 119.800 -0.001 0.000 2.123 175 Q HA -0.068 4.268 4.340 -0.007 0.000 0.199 175 Q C 2.278 178.356 176.000 0.130 0.000 0.966 175 Q CA 0.707 56.516 55.803 0.010 0.000 0.845 175 Q CB 0.021 28.749 28.738 -0.017 0.000 0.907 175 Q HN 0.287 nan 8.270 nan 0.000 0.439 176 L N -0.169 121.176 121.223 0.204 0.000 2.191 176 L HA -0.209 4.127 4.340 -0.007 0.000 0.212 176 L C 1.981 178.932 176.870 0.135 0.000 1.103 176 L CA 0.533 55.497 54.840 0.206 0.000 0.769 176 L CB -0.239 41.917 42.059 0.162 0.000 0.908 176 L HN 0.368 nan 8.230 nan 0.000 0.438 177 C N -0.363 118.978 119.300 0.069 0.000 2.511 177 C HA -0.057 4.399 4.460 -0.007 0.000 0.277 177 C C 1.838 176.863 174.990 0.058 0.000 1.451 177 C CA -0.001 58.952 59.018 -0.110 0.000 1.735 177 C CB -1.095 26.688 27.740 0.071 0.000 1.704 177 C HN 0.463 nan 8.230 nan 0.000 0.571 178 D N -0.825 119.616 120.400 0.068 0.000 2.350 178 D HA 0.064 4.700 4.640 -0.007 0.000 0.213 178 D C 0.274 176.544 176.300 -0.049 0.000 1.031 178 D CA 0.311 54.321 54.000 0.018 0.000 0.861 178 D CB 0.017 40.802 40.800 -0.025 0.000 0.926 178 D HN 0.453 nan 8.370 nan 0.000 0.520 179 Y N 1.539 121.885 120.300 0.077 0.000 2.480 179 Y HA -0.013 4.533 4.550 -0.007 0.000 0.338 179 Y C 1.733 177.736 175.900 0.172 0.000 1.220 179 Y CA 0.101 58.276 58.100 0.125 0.000 1.430 179 Y CB 0.737 39.275 38.460 0.129 0.000 1.311 179 Y HN -0.159 nan 8.280 nan 0.000 0.575 180 D N 1.333 121.925 120.400 0.321 0.000 2.289 180 D HA 0.002 4.638 4.640 -0.007 0.000 0.207 180 D C -0.313 176.154 176.300 0.279 0.000 0.966 180 D CA 0.997 55.157 54.000 0.266 0.000 0.868 180 D CB 0.434 41.329 40.800 0.159 0.000 0.943 180 D HN 0.199 nan 8.370 nan 0.000 0.514 181 L N 1.040 122.430 121.223 0.278 0.000 2.470 181 L HA 0.318 4.654 4.340 -0.007 0.000 0.268 181 L C -1.954 175.053 176.870 0.229 0.000 0.964 181 L CA -0.535 54.418 54.840 0.188 0.000 0.839 181 L CB 2.152 44.173 42.059 -0.064 0.000 1.276 181 L HN -0.291 nan 8.230 nan 0.000 0.403 182 L N 4.677 126.041 121.223 0.235 0.000 2.349 182 L HA 0.734 5.069 4.340 -0.007 0.000 0.278 182 L C 0.303 177.212 176.870 0.065 0.000 0.996 182 L CA -0.305 54.583 54.840 0.081 0.000 0.825 182 L CB 1.253 43.282 42.059 -0.050 0.000 1.243 182 L HN 0.802 nan 8.230 nan 0.000 0.412 183 G N 2.563 111.382 108.800 0.033 0.000 2.416 183 G HA2 0.724 4.680 3.960 -0.007 0.000 0.329 183 G HA3 0.724 4.680 3.960 -0.007 0.000 0.329 183 G C -1.340 173.339 174.900 -0.367 0.000 1.173 183 G CA -0.181 45.148 45.100 0.381 0.000 0.929 183 G HN 0.287 nan 8.290 nan 0.000 0.475 184 F N -0.611 119.481 119.950 0.236 0.000 2.620 184 F HA 0.381 4.904 4.527 -0.007 0.000 0.320 184 F C 1.338 177.262 175.800 0.208 0.000 1.069 184 F CA -0.927 57.069 58.000 -0.006 0.000 0.953 184 F CB 2.318 41.353 39.000 0.059 0.000 1.322 184 F HN 0.291 nan 8.300 nan 0.000 0.479 185 Q N 0.129 120.123 119.800 0.324 0.000 2.123 185 Q HA 0.007 4.343 4.340 -0.007 0.000 0.199 185 Q C 0.578 176.780 176.000 0.336 0.000 0.966 185 Q CA 1.377 57.428 55.803 0.412 0.000 0.845 185 Q CB -0.022 28.898 28.738 0.304 0.000 0.907 185 Q HN 0.817 nan 8.270 nan 0.000 0.439 186 T N -3.825 110.890 114.554 0.268 0.000 2.864 186 T HA 0.326 4.672 4.350 -0.007 0.000 0.299 186 T C 0.559 175.333 174.700 0.124 0.000 1.166 186 T CA -0.663 61.544 62.100 0.179 0.000 1.007 186 T CB 2.139 71.089 68.868 0.136 0.000 1.219 186 T HN -0.129 nan 8.240 nan 0.000 0.506 187 E N 0.959 121.206 120.200 0.079 0.000 2.110 187 E HA -0.120 4.226 4.350 -0.007 0.000 0.193 187 E C 1.570 178.161 176.600 -0.015 0.000 0.988 187 E CA 1.697 58.115 56.400 0.031 0.000 0.804 187 E CB -0.349 29.368 29.700 0.029 0.000 0.745 187 E HN 0.595 nan 8.360 nan 0.000 0.458 188 N N 1.024 119.729 118.700 0.008 0.000 2.244 188 N HA -0.116 4.619 4.740 -0.007 0.000 0.183 188 N C 1.018 176.507 175.510 -0.035 0.000 1.016 188 N CA 1.311 54.358 53.050 -0.005 0.000 0.866 188 N CB -0.241 38.264 38.487 0.030 0.000 0.980 188 N HN 0.316 nan 8.380 nan 0.000 0.430 189 D N 0.467 120.852 120.400 -0.025 0.000 2.097 189 D HA -0.126 4.509 4.640 -0.007 0.000 0.197 189 D C 1.959 177.936 176.300 -0.537 0.000 0.984 189 D CA 0.650 54.605 54.000 -0.075 0.000 0.826 189 D CB -0.068 40.815 40.800 0.138 0.000 0.973 189 D HN 0.281 nan 8.370 nan 0.000 0.460 190 R N 0.273 120.374 120.500 -0.666 0.000 2.083 190 R HA -0.139 4.197 4.340 -0.007 0.000 0.237 190 R C 2.196 178.196 176.300 -0.501 0.000 1.137 190 R CA 0.861 56.376 56.100 -0.976 0.000 0.951 190 R CB -0.201 29.902 30.300 -0.329 0.000 0.851 190 R HN 0.046 nan 8.270 nan 0.000 0.434 191 L N 0.570 121.631 121.223 -0.270 0.000 2.083 191 L HA -0.076 4.260 4.340 -0.007 0.000 0.209 191 L C 2.463 179.209 176.870 -0.207 0.000 1.083 191 L CA 1.991 56.722 54.840 -0.181 0.000 0.752 191 L CB -1.232 40.767 42.059 -0.100 0.000 0.899 191 L HN 0.295 nan 8.230 nan 0.000 0.433 192 A N -1.130 121.576 122.820 -0.190 0.000 1.898 192 A HA -0.265 4.051 4.320 -0.007 0.000 0.216 192 A C 2.265 179.682 177.584 -0.279 0.000 1.181 192 A CA 1.500 53.465 52.037 -0.119 0.000 0.620 192 A CB -0.940 18.084 19.000 0.040 0.000 0.819 192 A HN 0.394 nan 8.150 nan 0.000 0.442 193 F N 0.813 120.284 119.950 -0.799 0.000 2.095 193 F HA -0.188 4.335 4.527 -0.007 0.000 0.298 193 F C 1.832 177.288 175.800 -0.573 0.000 1.104 193 F CA 1.907 59.182 58.000 -1.208 0.000 1.232 193 F CB -0.454 37.751 39.000 -1.325 0.000 0.987 193 F HN 0.143 nan 8.300 nan 0.000 0.475 194 L N -0.077 120.753 121.223 -0.656 0.000 2.083 194 L HA -0.206 4.130 4.340 -0.007 0.000 0.209 194 L C 2.121 178.730 176.870 -0.435 0.000 1.083 194 L CA 1.681 56.161 54.840 -0.599 0.000 0.752 194 L CB -0.839 41.007 42.059 -0.355 0.000 0.899 194 L HN 0.119 nan 8.230 nan 0.000 0.433 195 D N -0.727 119.486 120.400 -0.312 0.000 2.097 195 D HA -0.179 4.457 4.640 -0.007 0.000 0.195 195 D C 2.261 178.456 176.300 -0.176 0.000 0.989 195 D CA 1.291 55.173 54.000 -0.196 0.000 0.827 195 D CB -0.049 40.673 40.800 -0.130 0.000 0.966 195 D HN 0.293 nan 8.370 nan 0.000 0.456 196 C N -0.104 119.077 119.300 -0.199 0.000 2.413 196 C HA -0.109 4.347 4.460 -0.007 0.000 0.276 196 C C 2.590 177.509 174.990 -0.119 0.000 1.248 196 C CA 0.178 59.140 59.018 -0.094 0.000 1.742 196 C CB -0.979 26.699 27.740 -0.103 0.000 2.017 196 C HN 0.386 nan 8.230 nan 0.000 0.481 197 L N 0.907 121.909 121.223 -0.368 0.000 2.056 197 L HA -0.071 4.265 4.340 -0.007 0.000 0.207 197 L C 2.537 179.264 176.870 -0.238 0.000 1.078 197 L CA 1.911 56.549 54.840 -0.336 0.000 0.749 197 L CB -0.785 40.916 42.059 -0.597 0.000 0.901 197 L HN 0.201 nan 8.230 nan 0.000 0.433 198 S N -0.317 115.244 115.700 -0.232 0.000 2.447 198 S HA -0.096 4.370 4.470 -0.007 0.000 0.233 198 S C 1.705 176.241 174.600 -0.107 0.000 1.006 198 S CA 0.924 59.022 58.200 -0.170 0.000 0.957 198 S CB -0.434 62.676 63.200 -0.151 0.000 0.773 198 S HN 0.549 nan 8.310 nan 0.000 0.507 199 N N 1.000 119.662 118.700 -0.065 0.000 2.354 199 N HA 0.091 4.827 4.740 -0.007 0.000 0.179 199 N C 1.589 177.123 175.510 0.039 0.000 1.021 199 N CA 0.446 53.490 53.050 -0.009 0.000 0.887 199 N CB -0.061 38.430 38.487 0.007 0.000 0.974 199 N HN 0.345 nan 8.380 nan 0.000 0.437 200 L N -0.263 120.998 121.223 0.063 0.000 2.162 200 L HA 0.036 4.372 4.340 -0.007 0.000 0.205 200 L C 0.549 177.423 176.870 0.006 0.000 1.086 200 L CA 0.999 55.909 54.840 0.116 0.000 0.778 200 L CB 0.296 42.480 42.059 0.209 0.000 0.928 200 L HN 0.023 nan 8.230 nan 0.000 0.446 201 T N -1.389 113.069 114.554 -0.160 0.000 2.840 201 T HA 0.184 4.530 4.350 -0.007 0.000 0.317 201 T C -0.957 173.556 174.700 -0.312 0.000 1.401 201 T CA -0.696 61.208 62.100 -0.326 0.000 1.028 201 T CB 1.609 69.953 68.868 -0.872 0.000 1.317 201 T HN 0.109 nan 8.240 nan 0.000 0.495 202 R N 2.510 122.850 120.500 -0.268 0.000 2.404 202 R HA 0.466 4.802 4.340 -0.007 0.000 0.315 202 R C -0.345 175.829 176.300 -0.210 0.000 1.032 202 R CA -0.174 55.814 56.100 -0.187 0.000 0.992 202 R CB -0.038 30.187 30.300 -0.125 0.000 0.959 202 R HN 0.442 nan 8.270 nan 0.000 0.428 203 V N 3.653 123.469 119.914 -0.164 0.000 2.459 203 V HA 0.443 4.559 4.120 -0.007 0.000 0.295 203 V C -0.579 175.475 176.094 -0.066 0.000 1.029 203 V CA -0.350 61.879 62.300 -0.119 0.000 0.874 203 V CB 2.062 33.810 31.823 -0.126 0.000 0.985 203 V HN 0.784 nan 8.190 nan 0.000 0.438 204 T N 5.185 119.715 114.554 -0.041 0.000 2.767 204 T HA 0.542 4.888 4.350 -0.007 0.000 0.288 204 T C -0.103 174.591 174.700 -0.011 0.000 0.963 204 T CA -0.059 62.023 62.100 -0.030 0.000 1.019 204 T CB 1.072 69.920 68.868 -0.032 0.000 0.923 204 T HN 0.915 nan 8.240 nan 0.000 0.468 205 T N 4.185 118.737 114.554 -0.004 0.000 2.848 205 T HA 0.518 4.863 4.350 -0.007 0.000 0.285 205 T C -0.306 174.353 174.700 -0.068 0.000 0.995 205 T CA -0.732 61.371 62.100 0.004 0.000 0.970 205 T CB 1.444 70.380 68.868 0.113 0.000 0.976 205 T HN 0.326 nan 8.240 nan 0.000 0.441 206 R N 1.433 121.850 120.500 -0.139 0.000 2.670 206 R HA 0.459 4.795 4.340 -0.007 0.000 0.289 206 R C -0.087 176.135 176.300 -0.131 0.000 0.965 206 R CA -0.454 55.578 56.100 -0.114 0.000 0.899 206 R CB 1.467 31.703 30.300 -0.107 0.000 1.173 206 R HN 0.848 nan 8.270 nan 0.000 0.456 207 S N 1.834 117.483 115.700 -0.086 0.000 3.486 207 S HA -0.320 4.145 4.470 -0.007 0.000 0.371 207 S C 0.863 175.412 174.600 -0.083 0.000 1.001 207 S CA 0.983 59.138 58.200 -0.075 0.000 1.164 207 S CB -1.154 62.000 63.200 -0.076 0.000 0.911 207 S HN 1.010 nan 8.310 nan 0.000 0.472 208 A N -0.604 122.175 122.820 -0.067 0.000 4.320 208 A HA -0.358 3.958 4.320 -0.007 0.000 0.253 208 A C 1.325 178.895 177.584 -0.023 0.000 0.699 208 A CA 2.194 54.218 52.037 -0.021 0.000 1.188 208 A CB -1.323 17.672 19.000 -0.009 0.000 1.126 208 A HN 0.649 nan 8.150 nan 0.000 0.699 209 K N -1.328 118.961 120.400 -0.185 0.000 2.483 209 K HA 0.309 4.625 4.320 -0.007 0.000 0.206 209 K C 0.111 176.377 176.600 -0.557 0.000 1.086 209 K CA 0.800 56.960 56.287 -0.211 0.000 1.052 209 K CB 1.049 33.511 32.500 -0.063 0.000 0.904 209 K HN 0.432 nan 8.250 nan 0.000 0.557 210 S N 1.095 116.328 115.700 -0.778 0.000 2.519 210 S HA 0.387 4.853 4.470 -0.007 0.000 0.309 210 S C -1.237 172.857 174.600 -0.843 0.000 1.100 210 S CA -0.670 57.125 58.200 -0.675 0.000 1.059 210 S CB 0.490 63.499 63.200 -0.318 0.000 1.008 210 S HN 0.172 nan 8.310 nan 0.000 0.478 211 H N 1.945 120.757 119.070 -0.430 0.000 2.928 211 H HA 0.541 5.093 4.556 -0.007 0.000 0.371 211 H C -0.829 174.196 175.328 -0.506 0.000 1.186 211 H CA -0.653 55.050 56.048 -0.576 0.000 1.134 211 H CB 1.879 31.019 29.762 -1.038 0.000 1.824 211 H HN 0.496 nan 8.280 nan 0.000 0.554 212 T N 1.141 115.619 114.554 -0.126 0.000 2.881 212 T HA 0.662 5.008 4.350 -0.007 0.000 0.290 212 T C -0.734 174.039 174.700 0.121 0.000 1.000 212 T CA -0.662 61.458 62.100 0.033 0.000 0.978 212 T CB 1.611 70.494 68.868 0.025 0.000 0.997 212 T HN 0.745 nan 8.240 nan 0.000 0.443 213 A N 2.344 125.343 122.820 0.299 0.000 2.398 213 A HA 0.649 4.964 4.320 -0.007 0.000 0.301 213 A C -0.322 177.433 177.584 0.286 0.000 1.041 213 A CA -0.682 51.425 52.037 0.117 0.000 0.711 213 A CB 0.740 19.776 19.000 0.061 0.000 1.240 213 A HN 0.953 nan 8.150 nan 0.000 0.420 214 W N 1.717 123.089 121.300 0.121 0.000 5.271 214 W HA -0.261 4.395 4.660 -0.007 0.000 0.364 214 W C 1.245 177.820 176.519 0.094 0.000 1.342 214 W CA 1.665 59.066 57.345 0.094 0.000 0.899 214 W CB -1.723 27.791 29.460 0.090 0.000 2.450 214 W HN 2.379 nan 8.180 nan 0.000 1.508 215 G N -0.500 108.447 108.800 0.245 0.000 2.162 215 G HA2 -0.337 3.619 3.960 -0.007 0.000 0.260 215 G HA3 -0.337 3.619 3.960 -0.007 0.000 0.260 215 G C 0.356 175.377 174.900 0.201 0.000 0.976 215 G CA 0.745 45.955 45.100 0.182 0.000 0.655 215 G HN 0.284 nan 8.290 nan 0.000 0.533 216 K N 0.672 121.243 120.400 0.285 0.000 2.213 216 K HA 0.692 5.008 4.320 -0.007 0.000 0.270 216 K C 0.366 177.192 176.600 0.376 0.000 1.002 216 K CA 0.098 56.572 56.287 0.311 0.000 0.868 216 K CB 1.839 34.557 32.500 0.363 0.000 1.093 216 K HN 0.442 nan 8.250 nan 0.000 0.454 217 A N 3.773 126.763 122.820 0.284 0.000 2.309 217 A HA 0.719 5.035 4.320 -0.007 0.000 0.298 217 A C -0.609 177.201 177.584 0.378 0.000 1.165 217 A CA -0.407 51.764 52.037 0.222 0.000 0.821 217 A CB -0.220 18.844 19.000 0.106 0.000 1.102 217 A HN 0.723 nan 8.150 nan 0.000 0.500 218 F N -0.145 119.912 119.950 0.178 0.000 2.741 218 F HA 0.769 5.292 4.527 -0.007 0.000 0.311 218 F C -0.723 175.206 175.800 0.215 0.000 1.149 218 F CA -1.182 56.942 58.000 0.207 0.000 0.930 218 F CB 1.267 40.434 39.000 0.278 0.000 1.312 218 F HN 0.531 nan 8.300 nan 0.000 0.450 219 R N 0.609 121.294 120.500 0.309 0.000 2.778 219 R HA 0.764 5.100 4.340 -0.007 0.000 0.277 219 R C -1.044 175.511 176.300 0.424 0.000 0.977 219 R CA -0.812 55.395 56.100 0.179 0.000 0.950 219 R CB 2.363 32.695 30.300 0.053 0.000 1.165 219 R HN 0.937 nan 8.270 nan 0.000 0.474 220 T N -1.513 113.285 114.554 0.406 0.000 2.924 220 T HA 0.660 5.006 4.350 -0.007 0.000 0.291 220 T C -0.609 174.252 174.700 0.267 0.000 1.045 220 T CA -0.840 61.539 62.100 0.464 0.000 1.015 220 T CB 2.373 71.612 68.868 0.620 0.000 1.103 220 T HN 0.530 nan 8.240 nan 0.000 0.496 221 E N 0.184 120.547 120.200 0.272 0.000 2.401 221 E HA 0.538 4.883 4.350 -0.007 0.000 0.280 221 E C -2.004 174.600 176.600 0.007 0.000 1.039 221 E CA -0.774 55.623 56.400 -0.005 0.000 0.814 221 E CB 2.003 31.548 29.700 -0.258 0.000 1.275 221 E HN 0.625 nan 8.360 nan 0.000 0.448 222 V N 3.498 123.303 119.914 -0.182 0.000 2.398 222 V HA 0.491 4.606 4.120 -0.007 0.000 0.286 222 V C -1.036 174.958 176.094 -0.167 0.000 1.026 222 V CA -0.409 61.901 62.300 0.017 0.000 0.868 222 V CB 0.777 32.647 31.823 0.078 0.000 0.982 222 V HN 0.589 nan 8.190 nan 0.000 0.443 223 Y N 5.588 126.181 120.300 0.488 0.000 2.535 223 Y HA 0.398 4.943 4.550 -0.007 0.000 0.341 223 Y C -2.572 173.744 175.900 0.693 0.000 1.041 223 Y CA -2.881 55.515 58.100 0.492 0.000 1.307 223 Y CB 1.449 40.082 38.460 0.288 0.000 1.095 223 Y HN 0.480 nan 8.280 nan 0.000 0.534 224 P HA 0.071 nan 4.420 nan 0.000 0.270 224 P C 0.275 177.738 177.300 0.272 0.000 1.242 224 P CA 0.156 63.508 63.100 0.421 0.000 0.768 224 P CB 0.890 32.759 31.700 0.281 0.000 0.820 225 I N 2.729 123.296 120.570 -0.005 0.000 2.754 225 I HA 0.363 4.529 4.170 -0.007 0.000 0.285 225 I C 0.827 176.787 176.117 -0.260 0.000 1.166 225 I CA 0.696 61.596 61.300 -0.667 0.000 1.417 225 I CB 0.529 38.032 38.000 -0.828 0.000 1.382 225 I HN 0.430 nan 8.210 nan 0.000 0.588 226 G N 6.194 114.833 108.800 -0.268 0.000 3.176 226 G HA2 0.651 4.607 3.960 -0.007 0.000 0.272 226 G HA3 0.651 4.607 3.960 -0.007 0.000 0.272 226 G C -1.114 173.755 174.900 -0.051 0.000 1.349 226 G CA -0.594 44.471 45.100 -0.058 0.000 0.953 226 G HN 0.661 nan 8.290 nan 0.000 0.559 227 I N -3.457 117.122 120.570 0.016 0.000 3.294 227 I HA 0.670 4.836 4.170 -0.007 0.000 0.311 227 I C -0.441 175.707 176.117 0.052 0.000 1.111 227 I CA -1.806 59.512 61.300 0.030 0.000 0.976 227 I CB 1.970 39.997 38.000 0.046 0.000 1.260 227 I HN 0.437 nan 8.210 nan 0.000 0.474 228 E N 1.879 122.112 120.200 0.054 0.000 2.042 228 E HA 0.342 4.688 4.350 -0.007 0.000 0.260 228 E C -1.991 174.641 176.600 0.054 0.000 0.975 228 E CA -1.789 54.647 56.400 0.059 0.000 0.799 228 E CB 0.869 30.604 29.700 0.058 0.000 1.131 228 E HN 0.451 nan 8.360 nan 0.000 0.423 229 P HA -0.233 nan 4.420 nan 0.000 0.216 229 P C 1.236 178.561 177.300 0.042 0.000 1.150 229 P CA 1.206 64.333 63.100 0.044 0.000 0.837 229 P CB 0.229 31.950 31.700 0.036 0.000 0.786 230 K N 0.590 121.014 120.400 0.040 0.000 2.097 230 K HA -0.154 4.162 4.320 -0.007 0.000 0.205 230 K C 1.935 178.556 176.600 0.035 0.000 1.050 230 K CA 1.728 58.037 56.287 0.036 0.000 0.938 230 K CB -1.207 31.314 32.500 0.034 0.000 0.718 230 K HN 0.057 nan 8.250 nan 0.000 0.442 231 E N 1.104 121.327 120.200 0.039 0.000 2.072 231 E HA -0.018 4.327 4.350 -0.007 0.000 0.190 231 E C 1.995 178.616 176.600 0.036 0.000 0.982 231 E CA 0.803 57.225 56.400 0.037 0.000 0.803 231 E CB -0.067 29.657 29.700 0.041 0.000 0.755 231 E HN 0.249 nan 8.360 nan 0.000 0.453 232 I N 0.788 121.384 120.570 0.043 0.000 2.252 232 I HA -0.177 3.989 4.170 -0.007 0.000 0.245 232 I C 2.304 178.443 176.117 0.037 0.000 1.102 232 I CA 1.305 62.633 61.300 0.048 0.000 1.385 232 I CB -1.513 36.526 38.000 0.066 0.000 1.064 232 I HN 0.184 nan 8.210 nan 0.000 0.414 233 A N 1.030 123.871 122.820 0.035 0.000 1.902 233 A HA -0.252 4.063 4.320 -0.007 0.000 0.217 233 A C 2.477 180.072 177.584 0.018 0.000 1.181 233 A CA 1.977 54.031 52.037 0.027 0.000 0.623 233 A CB -0.556 18.463 19.000 0.032 0.000 0.818 233 A HN 0.426 nan 8.150 nan 0.000 0.443 234 K N -0.330 120.082 120.400 0.019 0.000 2.002 234 K HA -0.227 4.089 4.320 -0.007 0.000 0.209 234 K C 2.204 178.809 176.600 0.009 0.000 1.048 234 K CA 1.741 58.036 56.287 0.014 0.000 0.930 234 K CB -0.339 32.171 32.500 0.017 0.000 0.714 234 K HN 0.616 nan 8.250 nan 0.000 0.438 235 Q N -0.024 119.782 119.800 0.011 0.000 2.077 235 Q HA -0.181 4.154 4.340 -0.007 0.000 0.206 235 Q C 2.206 178.202 176.000 -0.006 0.000 0.989 235 Q CA 1.789 57.593 55.803 0.003 0.000 0.853 235 Q CB -0.277 28.463 28.738 0.004 0.000 0.907 235 Q HN 0.493 nan 8.270 nan 0.000 0.418 236 A N 0.906 123.724 122.820 -0.003 0.000 1.969 236 A HA -0.024 4.292 4.320 -0.007 0.000 0.218 236 A C 2.194 179.772 177.584 -0.010 0.000 1.169 236 A CA 1.449 53.479 52.037 -0.013 0.000 0.635 236 A CB -0.484 18.513 19.000 -0.005 0.000 0.810 236 A HN 0.386 nan 8.150 nan 0.000 0.445 237 A N -0.315 122.503 122.820 -0.005 0.000 2.169 237 A HA 0.431 4.747 4.320 -0.007 0.000 0.212 237 A C 1.475 179.057 177.584 -0.004 0.000 1.153 237 A CA 0.708 52.742 52.037 -0.004 0.000 0.756 237 A CB -0.892 18.107 19.000 -0.002 0.000 0.813 237 A HN 0.695 nan 8.150 nan 0.000 0.471 238 G N 1.058 109.855 108.800 -0.004 0.000 2.544 238 G HA2 0.428 4.383 3.960 -0.007 0.000 0.242 238 G HA3 0.428 4.383 3.960 -0.007 0.000 0.242 238 G C -2.305 172.592 174.900 -0.006 0.000 1.247 238 G CA -0.884 44.213 45.100 -0.005 0.000 0.840 238 G HN 0.226 nan 8.290 nan 0.000 0.578 239 P HA 0.075 nan 4.420 nan 0.000 0.268 239 P C 0.202 177.497 177.300 -0.010 0.000 1.205 239 P CA -0.126 62.967 63.100 -0.011 0.000 0.771 239 P CB 0.915 32.607 31.700 -0.013 0.000 0.858 240 L N 4.561 125.777 121.223 -0.012 0.000 2.467 240 L HA 0.170 4.506 4.340 -0.007 0.000 0.270 240 L C -1.627 175.236 176.870 -0.013 0.000 1.205 240 L CA -1.680 53.155 54.840 -0.008 0.000 0.828 240 L CB -0.759 41.285 42.059 -0.025 0.000 1.101 240 L HN 0.291 nan 8.230 nan 0.000 0.479 241 P HA 0.070 nan 4.420 nan 0.000 0.269 241 P C -2.113 175.178 177.300 -0.016 0.000 1.209 241 P CA -1.102 61.992 63.100 -0.010 0.000 0.776 241 P CB 0.055 31.751 31.700 -0.006 0.000 0.876 242 P HA -0.208 nan 4.420 nan 0.000 0.217 242 P C 1.152 178.438 177.300 -0.023 0.000 1.151 242 P CA 1.933 65.020 63.100 -0.021 0.000 0.849 242 P CB -0.075 31.615 31.700 -0.018 0.000 0.787 243 K N -1.418 118.973 120.400 -0.015 0.000 2.217 243 K HA -0.046 4.270 4.320 -0.007 0.000 0.202 243 K C 1.655 178.246 176.600 -0.015 0.000 1.051 243 K CA 0.912 57.194 56.287 -0.010 0.000 0.952 243 K CB -0.431 32.069 32.500 0.001 0.000 0.736 243 K HN 0.102 nan 8.250 nan 0.000 0.453 244 L N 0.267 121.480 121.223 -0.016 0.000 2.270 244 L HA 0.049 4.384 4.340 -0.007 0.000 0.210 244 L C 2.249 179.051 176.870 -0.113 0.000 1.104 244 L CA 1.145 55.964 54.840 -0.035 0.000 0.804 244 L CB -1.014 41.056 42.059 0.019 0.000 0.937 244 L HN 0.048 nan 8.230 nan 0.000 0.450 245 A N -1.210 121.558 122.820 -0.087 0.000 1.902 245 A HA -0.215 4.101 4.320 -0.007 0.000 0.217 245 A C 2.255 179.774 177.584 -0.108 0.000 1.181 245 A CA 1.250 53.224 52.037 -0.105 0.000 0.623 245 A CB -0.419 18.543 19.000 -0.063 0.000 0.818 245 A HN 0.362 nan 8.150 nan 0.000 0.443 246 Q N -0.739 119.017 119.800 -0.074 0.000 2.061 246 Q HA -0.201 4.135 4.340 -0.007 0.000 0.204 246 Q C 2.115 178.068 176.000 -0.078 0.000 0.984 246 Q CA 1.876 57.643 55.803 -0.060 0.000 0.846 246 Q CB -0.507 28.211 28.738 -0.034 0.000 0.902 246 Q HN 0.587 nan 8.270 nan 0.000 0.421 247 L N 1.405 122.571 121.223 -0.095 0.000 2.017 247 L HA -0.168 4.168 4.340 -0.007 0.000 0.208 247 L C 2.420 179.173 176.870 -0.194 0.000 1.073 247 L CA 2.048 56.824 54.840 -0.107 0.000 0.745 247 L CB -0.621 41.388 42.059 -0.083 0.000 0.894 247 L HN 0.110 nan 8.230 nan 0.000 0.432 248 K N -0.571 119.621 120.400 -0.346 0.000 2.074 248 K HA -0.227 4.089 4.320 -0.007 0.000 0.209 248 K C 1.914 178.380 176.600 -0.223 0.000 1.048 248 K CA 1.619 57.625 56.287 -0.468 0.000 0.926 248 K CB -0.278 31.872 32.500 -0.583 0.000 0.713 248 K HN 0.475 nan 8.250 nan 0.000 0.444 249 A N 1.045 123.774 122.820 -0.153 0.000 1.930 249 A HA -0.142 4.174 4.320 -0.007 0.000 0.217 249 A C 1.742 179.292 177.584 -0.057 0.000 1.175 249 A CA 1.494 53.479 52.037 -0.087 0.000 0.627 249 A CB -0.335 18.625 19.000 -0.067 0.000 0.815 249 A HN 0.483 nan 8.150 nan 0.000 0.443 250 E N -0.450 119.718 120.200 -0.054 0.000 2.274 250 E HA 0.004 4.350 4.350 -0.007 0.000 0.194 250 E C 0.781 177.376 176.600 -0.008 0.000 0.996 250 E CA 0.420 56.807 56.400 -0.021 0.000 0.840 250 E CB -0.104 29.590 29.700 -0.010 0.000 0.772 250 E HN 0.593 nan 8.360 nan 0.000 0.491 251 L N 0.864 122.071 121.223 -0.025 0.000 2.728 251 L HA 0.121 4.457 4.340 -0.007 0.000 0.235 251 L C 1.917 178.793 176.870 0.011 0.000 1.197 251 L CA -0.116 54.727 54.840 0.004 0.000 0.992 251 L CB -0.061 42.000 42.059 0.004 0.000 1.263 251 L HN 0.016 nan 8.230 nan 0.000 0.484 252 K N 1.124 121.523 120.400 -0.001 0.000 2.059 252 K HA -0.214 4.101 4.320 -0.007 0.000 0.212 252 K C 0.899 177.512 176.600 0.021 0.000 1.050 252 K CA 1.728 58.018 56.287 0.005 0.000 0.927 252 K CB 0.140 32.639 32.500 -0.000 0.000 0.714 252 K HN 0.328 nan 8.250 nan 0.000 0.447 253 N N 0.304 119.019 118.700 0.025 0.000 2.346 253 N HA 0.084 4.820 4.740 -0.007 0.000 0.225 253 N C -1.345 174.191 175.510 0.043 0.000 1.144 253 N CA 0.100 53.167 53.050 0.029 0.000 0.837 253 N CB 0.933 39.432 38.487 0.020 0.000 1.069 253 N HN -0.085 nan 8.380 nan 0.000 0.487 254 V N 0.895 120.845 119.914 0.059 0.000 2.525 254 V HA 0.261 4.377 4.120 -0.007 0.000 0.299 254 V C -0.119 176.032 176.094 0.094 0.000 1.034 254 V CA -0.967 61.386 62.300 0.088 0.000 0.863 254 V CB 2.275 34.164 31.823 0.110 0.000 0.999 254 V HN 0.040 nan 8.190 nan 0.000 0.423 255 Q N 3.402 123.259 119.800 0.095 0.000 2.288 255 Q HA 0.366 4.701 4.340 -0.007 0.000 0.254 255 Q C -0.566 175.500 176.000 0.110 0.000 0.932 255 Q CA -0.257 55.598 55.803 0.087 0.000 0.902 255 Q CB 1.137 29.905 28.738 0.050 0.000 1.203 255 Q HN 0.600 nan 8.270 nan 0.000 0.415 256 N N 2.901 121.669 118.700 0.114 0.000 2.408 256 N HA 0.378 5.113 4.740 -0.007 0.000 0.280 256 N C -0.840 174.740 175.510 0.117 0.000 1.002 256 N CA -0.230 52.896 53.050 0.126 0.000 0.907 256 N CB 1.297 39.866 38.487 0.138 0.000 1.161 256 N HN 0.432 nan 8.380 nan 0.000 0.488 257 I N 2.463 123.105 120.570 0.120 0.000 2.336 257 I HA 0.346 4.512 4.170 -0.007 0.000 0.292 257 I C -0.584 175.672 176.117 0.232 0.000 0.991 257 I CA -0.599 60.754 61.300 0.089 0.000 1.227 257 I CB 0.821 38.793 38.000 -0.046 0.000 1.366 257 I HN 0.305 nan 8.210 nan 0.000 0.466 258 F N 4.553 124.515 119.950 0.020 0.000 2.551 258 F HA 0.623 5.146 4.527 -0.007 0.000 0.316 258 F C -0.441 175.403 175.800 0.074 0.000 1.089 258 F CA -0.200 57.842 58.000 0.070 0.000 0.915 258 F CB 1.978 41.028 39.000 0.082 0.000 1.186 258 F HN 0.309 nan 8.300 nan 0.000 0.456 259 S N 3.042 118.481 115.700 -0.434 0.000 2.540 259 S HA 0.739 5.205 4.470 -0.007 0.000 0.275 259 S C -1.742 172.646 174.600 -0.354 0.000 1.123 259 S CA -0.740 57.346 58.200 -0.189 0.000 0.907 259 S CB 1.997 65.232 63.200 0.058 0.000 1.081 259 S HN 0.657 nan 8.310 nan 0.000 0.476 260 V N 3.750 123.632 119.914 -0.052 0.000 2.711 260 V HA 0.838 4.953 4.120 -0.007 0.000 0.304 260 V C -1.894 174.247 176.094 0.079 0.000 1.097 260 V CA -0.229 62.068 62.300 -0.005 0.000 0.906 260 V CB 1.526 33.421 31.823 0.120 0.000 1.015 260 V HN 1.026 nan 8.190 nan 0.000 0.427 261 E N 4.991 125.227 120.200 0.060 0.000 2.409 261 E HA 0.396 4.742 4.350 -0.007 0.000 0.280 261 E C -1.227 175.421 176.600 0.080 0.000 1.079 261 E CA -1.164 55.288 56.400 0.087 0.000 0.840 261 E CB 1.458 31.209 29.700 0.087 0.000 1.309 261 E HN 0.692 nan 8.360 nan 0.000 0.447 262 R N 0.459 121.010 120.500 0.086 0.000 2.566 262 R HA 0.039 4.374 4.340 -0.007 0.000 0.273 262 R C 0.379 176.715 176.300 0.061 0.000 0.981 262 R CA -0.015 56.124 56.100 0.066 0.000 1.091 262 R CB 0.165 30.487 30.300 0.035 0.000 0.924 262 R HN 0.410 nan 8.270 nan 0.000 0.411 263 L N 3.864 125.128 121.223 0.067 0.000 2.451 263 L HA 0.014 4.350 4.340 -0.007 0.000 0.272 263 L C -0.263 176.657 176.870 0.083 0.000 1.258 263 L CA 0.380 55.263 54.840 0.072 0.000 1.132 263 L CB -0.275 41.842 42.059 0.096 0.000 1.361 263 L HN 0.532 nan 8.230 nan 0.000 0.438 264 D N 1.421 121.830 120.400 0.015 0.000 2.619 264 D HA 0.057 4.692 4.640 -0.007 0.000 0.241 264 D C 0.528 176.718 176.300 -0.183 0.000 1.087 264 D CA -0.496 53.434 54.000 -0.116 0.000 0.851 264 D CB 1.440 42.201 40.800 -0.065 0.000 1.474 264 D HN 0.400 nan 8.370 nan 0.000 0.478 265 Y N 1.239 121.422 120.300 -0.195 0.000 2.403 265 Y HA -0.114 4.432 4.550 -0.007 0.000 0.291 265 Y C 2.016 177.895 175.900 -0.036 0.000 1.143 265 Y CA 1.043 59.060 58.100 -0.137 0.000 1.257 265 Y CB -0.632 37.708 38.460 -0.200 0.000 0.984 265 Y HN 0.222 nan 8.280 nan 0.000 0.550 266 S N 0.045 115.711 115.700 -0.056 0.000 2.442 266 S HA -0.119 4.346 4.470 -0.007 0.000 0.236 266 S C 1.534 176.183 174.600 0.082 0.000 1.007 266 S CA 0.739 58.977 58.200 0.064 0.000 0.965 266 S CB -0.233 62.957 63.200 -0.016 0.000 0.773 266 S HN 0.403 nan 8.310 nan 0.000 0.504 267 K N 1.024 121.454 120.400 0.050 0.000 2.444 267 K HA 0.220 4.535 4.320 -0.007 0.000 0.193 267 K C 1.286 177.897 176.600 0.019 0.000 1.024 267 K CA 0.584 56.901 56.287 0.051 0.000 1.077 267 K CB -0.639 31.890 32.500 0.048 0.000 0.833 267 K HN 0.584 nan 8.250 nan 0.000 0.517 268 G N 2.304 111.104 108.800 -0.000 0.000 2.295 268 G HA2 -0.237 3.719 3.960 -0.007 0.000 0.287 268 G HA3 -0.237 3.719 3.960 -0.007 0.000 0.287 268 G C 0.608 175.475 174.900 -0.055 0.000 1.055 268 G CA 0.025 45.102 45.100 -0.038 0.000 0.922 268 G HN 0.149 nan 8.290 nan 0.000 0.503 269 L N 0.156 121.323 121.223 -0.094 0.000 2.056 269 L HA 0.084 4.419 4.340 -0.007 0.000 0.207 269 L C 0.616 177.286 176.870 -0.333 0.000 1.078 269 L CA 2.229 56.955 54.840 -0.191 0.000 0.749 269 L CB -1.486 40.412 42.059 -0.269 0.000 0.901 269 L HN 0.207 nan 8.230 nan 0.000 0.433 270 P HA -0.132 nan 4.420 nan 0.000 0.216 270 P C 1.299 178.585 177.300 -0.024 0.000 1.153 270 P CA 1.062 64.037 63.100 -0.208 0.000 0.848 270 P CB 0.135 31.756 31.700 -0.131 0.000 0.787 271 E N -0.801 119.385 120.200 -0.024 0.000 2.153 271 E HA -0.164 4.182 4.350 -0.007 0.000 0.194 271 E C 2.138 178.774 176.600 0.060 0.000 0.988 271 E CA 0.941 57.345 56.400 0.007 0.000 0.811 271 E CB -0.529 29.134 29.700 -0.063 0.000 0.746 271 E HN 0.089 nan 8.360 nan 0.000 0.466 272 R N -0.605 119.947 120.500 0.087 0.000 2.066 272 R HA -0.065 4.271 4.340 -0.007 0.000 0.232 272 R C 1.675 178.185 176.300 0.350 0.000 1.131 272 R CA 1.027 57.225 56.100 0.164 0.000 0.955 272 R CB -0.242 30.181 30.300 0.204 0.000 0.851 272 R HN 0.107 nan 8.270 nan 0.000 0.432 273 F N 0.031 120.059 119.950 0.131 0.000 2.216 273 F HA -0.149 4.374 4.527 -0.007 0.000 0.300 273 F C 1.858 177.756 175.800 0.163 0.000 1.085 273 F CA 0.789 58.910 58.000 0.203 0.000 1.326 273 F CB -0.539 38.533 39.000 0.120 0.000 1.027 273 F HN 0.059 nan 8.300 nan 0.000 0.497 274 L N -0.318 121.080 121.223 0.291 0.000 2.109 274 L HA -0.053 4.283 4.340 -0.007 0.000 0.207 274 L C 2.562 179.511 176.870 0.132 0.000 1.086 274 L CA 1.641 56.587 54.840 0.176 0.000 0.760 274 L CB -1.701 40.433 42.059 0.125 0.000 0.910 274 L HN 0.085 nan 8.230 nan 0.000 0.437 275 A N -1.716 121.177 122.820 0.122 0.000 1.933 275 A HA -0.285 4.030 4.320 -0.007 0.000 0.218 275 A C 2.288 179.923 177.584 0.085 0.000 1.175 275 A CA 1.525 53.609 52.037 0.077 0.000 0.628 275 A CB -0.916 18.105 19.000 0.035 0.000 0.814 275 A HN 0.458 nan 8.150 nan 0.000 0.444 276 Y N 0.628 120.902 120.300 -0.043 0.000 2.242 276 Y HA -0.155 4.391 4.550 -0.007 0.000 0.291 276 Y C 2.280 178.138 175.900 -0.070 0.000 1.137 276 Y CA 1.827 59.875 58.100 -0.087 0.000 1.181 276 Y CB -0.416 37.999 38.460 -0.075 0.000 0.989 276 Y HN 0.564 nan 8.280 nan 0.000 0.527 277 E N -0.101 120.066 120.200 -0.055 0.000 2.085 277 E HA -0.249 4.096 4.350 -0.007 0.000 0.194 277 E C 2.203 178.692 176.600 -0.184 0.000 0.994 277 E CA 1.360 57.640 56.400 -0.200 0.000 0.801 277 E CB -0.317 29.396 29.700 0.022 0.000 0.743 277 E HN 0.511 nan 8.360 nan 0.000 0.453 278 A N 0.797 123.597 122.820 -0.032 0.000 1.930 278 A HA -0.111 4.205 4.320 -0.007 0.000 0.217 278 A C 2.111 179.748 177.584 0.088 0.000 1.175 278 A CA 1.105 53.166 52.037 0.041 0.000 0.627 278 A CB -0.583 18.465 19.000 0.080 0.000 0.815 278 A HN 0.391 nan 8.150 nan 0.000 0.443 279 L N -0.673 120.569 121.223 0.032 0.000 1.989 279 L HA -0.143 4.193 4.340 -0.007 0.000 0.211 279 L C 2.126 179.057 176.870 0.101 0.000 1.071 279 L CA 1.755 56.645 54.840 0.084 0.000 0.749 279 L CB -0.532 41.482 42.059 -0.074 0.000 0.890 279 L HN 0.256 nan 8.230 nan 0.000 0.431 280 L N -0.356 120.753 121.223 -0.190 0.000 2.131 280 L HA -0.172 4.164 4.340 -0.007 0.000 0.210 280 L C 2.559 179.462 176.870 0.055 0.000 1.092 280 L CA 1.741 56.496 54.840 -0.141 0.000 0.759 280 L CB -1.213 40.399 42.059 -0.746 0.000 0.903 280 L HN 0.451 nan 8.230 nan 0.000 0.435 281 E N 0.075 120.250 120.200 -0.041 0.000 2.046 281 E HA -0.157 4.189 4.350 -0.007 0.000 0.190 281 E C 1.970 178.617 176.600 0.079 0.000 0.982 281 E CA 1.518 58.001 56.400 0.139 0.000 0.800 281 E CB 0.036 29.820 29.700 0.140 0.000 0.756 281 E HN 0.330 nan 8.360 nan 0.000 0.449 282 K N -1.339 119.085 120.400 0.040 0.000 2.367 282 K HA 0.085 4.401 4.320 -0.007 0.000 0.194 282 K C -0.316 176.044 176.600 -0.400 0.000 1.027 282 K CA 0.120 56.309 56.287 -0.163 0.000 1.075 282 K CB 0.448 32.831 32.500 -0.194 0.000 0.845 282 K HN 0.148 nan 8.250 nan 0.000 0.529 283 Y N 0.370 120.641 120.300 -0.049 0.000 2.470 283 Y HA 0.186 4.732 4.550 -0.007 0.000 0.352 283 Y C -1.989 173.780 175.900 -0.218 0.000 0.967 283 Y CA -2.005 56.030 58.100 -0.108 0.000 1.121 283 Y CB 0.981 39.440 38.460 -0.001 0.000 1.149 283 Y HN -0.015 nan 8.280 nan 0.000 0.641 284 P HA -0.165 nan 4.420 nan 0.000 0.228 284 P C 0.452 177.439 177.300 -0.522 0.000 1.151 284 P CA 1.156 63.866 63.100 -0.651 0.000 0.770 284 P CB 0.434 31.839 31.700 -0.491 0.000 0.786 285 Q N -0.950 118.649 119.800 -0.336 0.000 2.291 285 Q HA -0.156 4.179 4.340 -0.007 0.000 0.206 285 Q C 1.744 177.608 176.000 -0.226 0.000 0.976 285 Q CA 1.212 56.845 55.803 -0.284 0.000 0.875 285 Q CB -1.173 27.387 28.738 -0.298 0.000 0.927 285 Q HN 0.500 nan 8.270 nan 0.000 0.450 286 H N -0.344 118.713 119.070 -0.021 0.000 2.551 286 H HA 0.099 4.651 4.556 -0.007 0.000 0.266 286 H C -0.122 175.217 175.328 0.018 0.000 0.977 286 H CA 0.086 56.155 56.048 0.035 0.000 1.163 286 H CB -0.253 29.571 29.762 0.104 0.000 1.381 286 H HN 0.469 nan 8.280 nan 0.000 0.581 287 H N 0.064 119.068 119.070 -0.111 0.000 3.034 287 H HA 0.088 4.640 4.556 -0.007 0.000 0.324 287 H C 1.270 176.069 175.328 -0.881 0.000 1.015 287 H CA 0.380 56.133 56.048 -0.492 0.000 1.429 287 H CB 0.642 30.265 29.762 -0.231 0.000 1.429 287 H HN 0.515 nan 8.280 nan 0.000 0.585 288 G N 2.930 110.545 108.800 -1.975 0.000 2.184 288 G HA2 -0.365 3.591 3.960 -0.007 0.000 0.264 288 G HA3 -0.365 3.591 3.960 -0.007 0.000 0.264 288 G C 0.947 175.449 174.900 -0.662 0.000 0.975 288 G CA 0.845 45.012 45.100 -1.554 0.000 0.642 288 G HN 0.639 nan 8.290 nan 0.000 0.536 289 K N -0.429 119.770 120.400 -0.335 0.000 2.440 289 K HA 0.459 4.775 4.320 -0.007 0.000 0.207 289 K C 0.909 177.573 176.600 0.107 0.000 1.112 289 K CA 0.519 56.781 56.287 -0.042 0.000 1.036 289 K CB 0.729 33.232 32.500 0.005 0.000 0.935 289 K HN 0.706 nan 8.250 nan 0.000 0.564 290 I N -2.684 118.031 120.570 0.241 0.000 3.042 290 I HA 0.600 4.766 4.170 -0.007 0.000 0.310 290 I C -1.360 175.069 176.117 0.521 0.000 1.117 290 I CA -1.349 60.143 61.300 0.321 0.000 1.003 290 I CB 2.303 40.458 38.000 0.258 0.000 1.228 290 I HN -0.247 nan 8.210 nan 0.000 0.443 291 R N 2.154 122.857 120.500 0.339 0.000 2.604 291 R HA 0.444 4.780 4.340 -0.007 0.000 0.281 291 R C -2.184 174.198 176.300 0.137 0.000 1.020 291 R CA -0.630 55.618 56.100 0.248 0.000 0.899 291 R CB 1.952 32.303 30.300 0.085 0.000 1.205 291 R HN 0.695 nan 8.270 nan 0.000 0.450 292 Y N 2.455 122.638 120.300 -0.194 0.000 2.328 292 Y HA 0.498 5.044 4.550 -0.007 0.000 0.337 292 Y C -1.270 174.461 175.900 -0.282 0.000 0.966 292 Y CA -0.693 57.148 58.100 -0.433 0.000 1.136 292 Y CB 1.788 39.508 38.460 -1.233 0.000 1.170 292 Y HN 0.503 nan 8.280 nan 0.000 0.470 293 T N 6.809 121.230 114.554 -0.222 0.000 2.779 293 T HA 0.302 4.648 4.350 -0.007 0.000 0.280 293 T C -1.040 173.299 174.700 -0.601 0.000 0.987 293 T CA -0.561 61.337 62.100 -0.337 0.000 0.966 293 T CB 1.120 69.944 68.868 -0.074 0.000 0.933 293 T HN 0.562 nan 8.240 nan 0.000 0.442 294 Q N 3.611 123.074 119.800 -0.560 0.000 2.357 294 Q HA 0.511 4.847 4.340 -0.007 0.000 0.266 294 Q C -1.280 174.587 176.000 -0.222 0.000 1.021 294 Q CA -0.388 55.201 55.803 -0.357 0.000 0.784 294 Q CB 0.473 29.150 28.738 -0.101 0.000 1.243 294 Q HN 0.660 nan 8.270 nan 0.000 0.465 295 I N 3.116 123.487 120.570 -0.333 0.000 2.315 295 I HA 0.635 4.800 4.170 -0.007 0.000 0.291 295 I C -0.346 175.728 176.117 -0.072 0.000 1.006 295 I CA -0.715 60.444 61.300 -0.234 0.000 1.265 295 I CB 1.412 39.181 38.000 -0.385 0.000 1.387 295 I HN 0.781 nan 8.210 nan 0.000 0.475 296 A N 8.895 131.712 122.820 -0.006 0.000 3.007 296 A HA 0.489 4.805 4.320 -0.007 0.000 0.314 296 A C -2.697 174.925 177.584 0.064 0.000 1.153 296 A CA -1.189 50.887 52.037 0.065 0.000 0.780 296 A CB 0.238 19.335 19.000 0.163 0.000 1.258 296 A HN 0.353 nan 8.150 nan 0.000 0.460 297 P HA 0.113 nan 4.420 nan 0.000 0.268 297 P C 0.284 177.622 177.300 0.064 0.000 1.204 297 P CA 0.682 63.836 63.100 0.090 0.000 0.768 297 P CB 0.471 32.267 31.700 0.159 0.000 0.842 298 T N 2.091 116.672 114.554 0.044 0.000 2.934 298 T HA 0.135 4.481 4.350 -0.007 0.000 0.306 298 T C 0.550 175.241 174.700 -0.014 0.000 1.042 298 T CA 0.721 62.837 62.100 0.027 0.000 1.145 298 T CB -0.128 68.751 68.868 0.017 0.000 0.982 298 T HN 0.367 nan 8.240 nan 0.000 0.544 299 S N 2.224 117.895 115.700 -0.049 0.000 2.557 299 S HA 0.441 4.907 4.470 -0.007 0.000 0.291 299 S C -0.074 174.303 174.600 -0.370 0.000 1.116 299 S CA -0.897 57.202 58.200 -0.168 0.000 0.992 299 S CB 0.428 63.526 63.200 -0.169 0.000 1.028 299 S HN 0.753 nan 8.310 nan 0.000 0.484 300 R N 2.207 122.485 120.500 -0.369 0.000 3.333 300 R HA -0.166 4.169 4.340 -0.007 0.000 0.256 300 R C 1.101 177.202 176.300 -0.331 0.000 1.010 300 R CA 0.673 56.483 56.100 -0.483 0.000 0.680 300 R CB -1.993 27.634 30.300 -1.122 0.000 1.102 300 R HN 0.769 nan 8.270 nan 0.000 0.440 301 G N -0.244 108.476 108.800 -0.134 0.000 2.776 301 G HA2 -0.180 3.776 3.960 -0.007 0.000 0.209 301 G HA3 -0.180 3.776 3.960 -0.007 0.000 0.209 301 G C 0.786 175.683 174.900 -0.005 0.000 1.145 301 G CA 0.358 45.435 45.100 -0.038 0.000 0.791 301 G HN 0.303 nan 8.290 nan 0.000 0.530 302 D N -0.174 120.220 120.400 -0.010 0.000 2.347 302 D HA 0.039 4.675 4.640 -0.007 0.000 0.213 302 D C 0.864 177.183 176.300 0.031 0.000 0.985 302 D CA 0.215 54.227 54.000 0.021 0.000 0.879 302 D CB 0.576 41.399 40.800 0.039 0.000 0.919 302 D HN 0.079 nan 8.370 nan 0.000 0.526 303 V N 1.857 121.791 119.914 0.032 0.000 2.432 303 V HA 0.032 4.148 4.120 -0.007 0.000 0.275 303 V C 1.359 177.536 176.094 0.139 0.000 1.043 303 V CA -0.387 61.969 62.300 0.093 0.000 0.925 303 V CB 1.783 33.689 31.823 0.139 0.000 0.985 303 V HN -0.140 nan 8.190 nan 0.000 0.466 304 Q N 5.404 125.260 119.800 0.093 0.000 2.096 304 Q HA -0.227 4.109 4.340 -0.007 0.000 0.208 304 Q C 2.096 178.131 176.000 0.058 0.000 0.993 304 Q CA 2.617 58.459 55.803 0.065 0.000 0.862 304 Q CB -0.372 28.390 28.738 0.040 0.000 0.915 304 Q HN 0.928 nan 8.270 nan 0.000 0.416 305 A N -1.074 121.785 122.820 0.064 0.000 1.972 305 A HA -0.173 4.143 4.320 -0.007 0.000 0.219 305 A C 1.856 179.438 177.584 -0.003 0.000 1.169 305 A CA 1.496 53.516 52.037 -0.028 0.000 0.635 305 A CB -0.897 18.020 19.000 -0.139 0.000 0.810 305 A HN 0.559 nan 8.150 nan 0.000 0.446 306 Y N 0.069 120.418 120.300 0.081 0.000 2.200 306 Y HA -0.205 4.341 4.550 -0.007 0.000 0.290 306 Y C 2.732 178.593 175.900 -0.064 0.000 1.137 306 Y CA 1.818 59.934 58.100 0.026 0.000 1.163 306 Y CB -0.441 37.996 38.460 -0.038 0.000 0.988 306 Y HN 0.406 nan 8.280 nan 0.000 0.518 307 Q N -0.119 119.704 119.800 0.039 0.000 2.124 307 Q HA -0.191 4.145 4.340 -0.007 0.000 0.202 307 Q C 1.495 177.312 176.000 -0.305 0.000 0.977 307 Q CA 1.499 57.194 55.803 -0.179 0.000 0.850 307 Q CB -0.131 28.533 28.738 -0.123 0.000 0.901 307 Q HN 0.464 nan 8.270 nan 0.000 0.429 308 D N 0.615 120.949 120.400 -0.110 0.000 2.097 308 D HA -0.138 4.497 4.640 -0.007 0.000 0.197 308 D C 1.737 177.998 176.300 -0.065 0.000 0.984 308 D CA 0.804 54.769 54.000 -0.058 0.000 0.826 308 D CB -0.125 40.656 40.800 -0.033 0.000 0.973 308 D HN 0.147 nan 8.370 nan 0.000 0.460 309 I N 0.658 121.188 120.570 -0.067 0.000 2.315 309 I HA -0.161 4.005 4.170 -0.007 0.000 0.248 309 I C 2.282 178.355 176.117 -0.074 0.000 1.117 309 I CA 1.011 62.276 61.300 -0.059 0.000 1.404 309 I CB -0.036 37.947 38.000 -0.030 0.000 1.071 309 I HN -0.160 nan 8.210 nan 0.000 0.419 310 R N -0.529 119.921 120.500 -0.084 0.000 2.083 310 R HA -0.235 4.100 4.340 -0.007 0.000 0.237 310 R C 2.386 178.673 176.300 -0.021 0.000 1.137 310 R CA 1.897 57.959 56.100 -0.063 0.000 0.951 310 R CB -0.420 29.830 30.300 -0.083 0.000 0.851 310 R HN 0.446 nan 8.270 nan 0.000 0.434 311 H N 0.145 119.220 119.070 0.009 0.000 2.387 311 H HA -0.135 4.416 4.556 -0.007 0.000 0.299 311 H C 1.953 177.261 175.328 -0.034 0.000 1.090 311 H CA 1.623 57.671 56.048 -0.001 0.000 1.332 311 H CB -0.375 29.392 29.762 0.008 0.000 1.386 311 H HN 0.447 nan 8.280 nan 0.000 0.516 312 Q N 0.164 119.998 119.800 0.056 0.000 2.084 312 Q HA -0.135 4.201 4.340 -0.007 0.000 0.202 312 Q C 2.204 178.156 176.000 -0.079 0.000 0.978 312 Q CA 1.144 56.942 55.803 -0.009 0.000 0.844 312 Q CB -0.075 28.644 28.738 -0.032 0.000 0.898 312 Q HN 0.252 nan 8.270 nan 0.000 0.426 313 L N 1.140 122.265 121.223 -0.162 0.000 2.056 313 L HA -0.136 4.200 4.340 -0.007 0.000 0.207 313 L C 1.880 178.552 176.870 -0.330 0.000 1.078 313 L CA 1.858 56.484 54.840 -0.356 0.000 0.749 313 L CB -0.350 41.428 42.059 -0.469 0.000 0.901 313 L HN 0.231 nan 8.230 nan 0.000 0.433 314 E N -0.734 119.334 120.200 -0.221 0.000 2.085 314 E HA -0.265 4.080 4.350 -0.007 0.000 0.194 314 E C 2.005 178.584 176.600 -0.036 0.000 0.994 314 E CA 1.269 57.596 56.400 -0.121 0.000 0.801 314 E CB -0.336 29.404 29.700 0.067 0.000 0.743 314 E HN 0.540 nan 8.360 nan 0.000 0.453 315 N N 0.647 119.342 118.700 -0.008 0.000 2.120 315 N HA -0.203 4.533 4.740 -0.007 0.000 0.188 315 N C 1.571 177.101 175.510 0.033 0.000 1.024 315 N CA 1.037 54.096 53.050 0.015 0.000 0.852 315 N CB 0.168 38.666 38.487 0.018 0.000 1.003 315 N HN 0.136 nan 8.380 nan 0.000 0.424 316 E N 0.663 120.890 120.200 0.046 0.000 2.152 316 E HA -0.038 4.308 4.350 -0.007 0.000 0.192 316 E C 1.914 178.631 176.600 0.194 0.000 0.983 316 E CA 0.601 57.085 56.400 0.141 0.000 0.818 316 E CB -0.307 29.505 29.700 0.187 0.000 0.758 316 E HN 0.436 nan 8.360 nan 0.000 0.467 317 A N 1.162 124.084 122.820 0.170 0.000 1.877 317 A HA -0.105 4.211 4.320 -0.007 0.000 0.216 317 A C 2.477 180.076 177.584 0.026 0.000 1.186 317 A CA 2.010 54.087 52.037 0.068 0.000 0.620 317 A CB -1.074 17.936 19.000 0.018 0.000 0.822 317 A HN 0.335 nan 8.150 nan 0.000 0.443 318 G N -1.002 107.817 108.800 0.031 0.000 2.408 318 G HA2 -0.203 3.752 3.960 -0.007 0.000 0.217 318 G HA3 -0.203 3.752 3.960 -0.007 0.000 0.217 318 G C 1.748 176.661 174.900 0.021 0.000 1.150 318 G CA 0.958 46.069 45.100 0.018 0.000 0.776 318 G HN 0.543 nan 8.290 nan 0.000 0.542 319 R N -0.053 120.472 120.500 0.042 0.000 2.062 319 R HA 0.054 4.389 4.340 -0.007 0.000 0.231 319 R C 2.576 178.916 176.300 0.066 0.000 1.136 319 R CA 1.196 57.324 56.100 0.047 0.000 0.948 319 R CB -0.326 30.013 30.300 0.064 0.000 0.845 319 R HN 0.397 nan 8.270 nan 0.000 0.430 320 I N 1.302 121.933 120.570 0.102 0.000 2.179 320 I HA -0.294 3.871 4.170 -0.007 0.000 0.242 320 I C 1.815 178.013 176.117 0.134 0.000 1.088 320 I CA 1.151 62.552 61.300 0.168 0.000 1.357 320 I CB -0.425 37.661 38.000 0.143 0.000 1.051 320 I HN 0.246 nan 8.210 nan 0.000 0.409 321 N N 1.141 119.858 118.700 0.027 0.000 2.223 321 N HA -0.119 4.616 4.740 -0.007 0.000 0.185 321 N C 1.863 177.358 175.510 -0.026 0.000 1.016 321 N CA 1.512 54.540 53.050 -0.036 0.000 0.863 321 N CB -0.628 37.807 38.487 -0.087 0.000 0.983 321 N HN 0.436 nan 8.380 nan 0.000 0.429 322 G N 0.498 109.290 108.800 -0.013 0.000 2.422 322 G HA2 -0.226 3.729 3.960 -0.007 0.000 0.218 322 G HA3 -0.226 3.729 3.960 -0.007 0.000 0.218 322 G C 1.632 176.498 174.900 -0.057 0.000 1.140 322 G CA 0.627 45.711 45.100 -0.027 0.000 0.775 322 G HN 0.319 nan 8.290 nan 0.000 0.545 323 K N -1.265 119.084 120.400 -0.084 0.000 2.244 323 K HA 0.153 4.468 4.320 -0.007 0.000 0.200 323 K C 1.487 177.836 176.600 -0.418 0.000 1.052 323 K CA 0.194 56.325 56.287 -0.261 0.000 0.980 323 K CB 0.145 32.440 32.500 -0.342 0.000 0.838 323 K HN 0.369 nan 8.250 nan 0.000 0.481 324 Y N 0.026 120.300 120.300 -0.044 0.000 2.444 324 Y HA 0.296 4.842 4.550 -0.007 0.000 0.249 324 Y C 1.035 176.895 175.900 -0.066 0.000 1.134 324 Y CA -0.271 57.790 58.100 -0.065 0.000 1.261 324 Y CB 0.606 38.996 38.460 -0.116 0.000 1.143 324 Y HN 0.001 nan 8.280 nan 0.000 0.523 325 G N 0.787 109.597 108.800 0.015 0.000 2.594 325 G HA2 0.387 4.343 3.960 -0.007 0.000 0.243 325 G HA3 0.387 4.343 3.960 -0.007 0.000 0.243 325 G C -0.396 174.560 174.900 0.093 0.000 1.229 325 G CA -0.276 44.810 45.100 -0.023 0.000 0.843 325 G HN 0.233 nan 8.290 nan 0.000 0.578 326 Q N 0.018 119.920 119.800 0.171 0.000 2.496 326 Q HA 0.380 4.715 4.340 -0.007 0.000 0.286 326 Q C 1.258 177.342 176.000 0.139 0.000 1.103 326 Q CA -1.055 54.857 55.803 0.182 0.000 0.813 326 Q CB 2.112 31.014 28.738 0.274 0.000 1.444 326 Q HN 0.362 nan 8.270 nan 0.000 0.443 327 L N 0.063 121.353 121.223 0.111 0.000 2.043 327 L HA -0.154 4.181 4.340 -0.007 0.000 0.212 327 L C 1.424 178.359 176.870 0.109 0.000 1.075 327 L CA 1.769 56.661 54.840 0.086 0.000 0.752 327 L CB -0.247 41.854 42.059 0.070 0.000 0.891 327 L HN 0.889 nan 8.230 nan 0.000 0.432 328 G N -2.789 106.105 108.800 0.157 0.000 3.805 328 G HA2 0.131 4.086 3.960 -0.007 0.000 0.290 328 G HA3 0.131 4.086 3.960 -0.007 0.000 0.290 328 G C -1.066 174.023 174.900 0.314 0.000 1.077 328 G CA -0.244 44.966 45.100 0.184 0.000 0.852 328 G HN 0.238 nan 8.290 nan 0.000 0.531 329 W N 1.244 122.590 121.300 0.077 0.000 3.473 329 W HA 0.455 5.110 4.660 -0.008 0.000 0.324 329 W C -1.057 175.527 176.519 0.108 0.000 1.099 329 W CA -0.904 56.505 57.345 0.106 0.000 1.277 329 W CB 0.808 30.326 29.460 0.096 0.000 1.216 329 W HN -0.088 nan 8.180 nan 0.000 0.423 330 T N 8.227 122.616 114.554 -0.276 0.000 2.733 330 T HA 0.202 4.548 4.350 -0.007 0.000 0.294 330 T C -1.688 172.589 174.700 -0.705 0.000 0.956 330 T CA -0.944 60.903 62.100 -0.423 0.000 0.987 330 T CB 1.509 70.195 68.868 -0.303 0.000 0.920 330 T HN 0.178 nan 8.240 nan 0.000 0.470 331 P HA 0.049 nan 4.420 nan 0.000 0.217 331 P C 0.168 177.446 177.300 -0.037 0.000 1.150 331 P CA 0.577 63.246 63.100 -0.719 0.000 0.832 331 P CB 0.433 31.788 31.700 -0.574 0.000 0.787 332 L N -0.873 120.304 121.223 -0.076 0.000 2.343 332 L HA 0.399 4.735 4.340 -0.007 0.000 0.278 332 L C -1.139 175.667 176.870 -0.107 0.000 0.996 332 L CA -1.044 53.702 54.840 -0.157 0.000 0.831 332 L CB 1.187 43.079 42.059 -0.279 0.000 1.232 332 L HN -0.196 nan 8.230 nan 0.000 0.413 333 Y N 4.460 124.587 120.300 -0.288 0.000 2.385 333 Y HA 0.265 4.810 4.550 -0.008 0.000 0.341 333 Y C -0.563 175.241 175.900 -0.159 0.000 0.965 333 Y CA -0.418 57.583 58.100 -0.165 0.000 1.180 333 Y CB 0.923 39.314 38.460 -0.115 0.000 1.139 333 Y HN 0.396 nan 8.280 nan 0.000 0.502 334 Y N 4.774 125.007 120.300 -0.111 0.000 2.335 334 Y HA 0.693 5.239 4.550 -0.006 0.000 0.338 334 Y C -1.689 174.211 175.900 0.000 0.000 0.977 334 Y CA -1.676 56.390 58.100 -0.056 0.000 1.114 334 Y CB 0.759 39.235 38.460 0.027 0.000 1.182 334 Y HN 0.488 nan 8.280 nan 0.000 0.463 335 L N 7.170 128.123 121.223 -0.449 0.000 2.372 335 L HA 0.358 4.693 4.340 -0.007 0.000 0.273 335 L C -0.076 176.524 176.870 -0.451 0.000 0.989 335 L CA -0.494 54.128 54.840 -0.364 0.000 0.841 335 L CB 1.663 43.701 42.059 -0.034 0.000 1.225 335 L HN 0.732 nan 8.230 nan 0.000 0.414 336 N N 4.055 122.436 118.700 -0.532 0.000 3.298 336 N HA 0.191 4.927 4.740 -0.007 0.000 0.292 336 N C -0.900 174.565 175.510 -0.074 0.000 1.271 336 N CA -0.143 52.731 53.050 -0.294 0.000 1.184 336 N CB 0.420 38.762 38.487 -0.241 0.000 1.452 336 N HN 0.672 nan 8.380 nan 0.000 0.534 337 Q N 0.624 120.438 119.800 0.022 0.000 2.377 337 Q HA 0.116 4.451 4.340 -0.007 0.000 0.279 337 Q C -1.504 174.638 176.000 0.236 0.000 1.049 337 Q CA -0.835 55.033 55.803 0.109 0.000 0.825 337 Q CB 2.080 30.891 28.738 0.123 0.000 1.401 337 Q HN 0.460 nan 8.270 nan 0.000 0.404 338 H N 1.051 120.164 119.070 0.072 0.000 2.548 338 H HA 0.481 5.032 4.556 -0.008 0.000 0.331 338 H C -1.507 173.881 175.328 0.099 0.000 1.093 338 H CA -0.044 56.068 56.048 0.107 0.000 1.367 338 H CB 0.478 30.249 29.762 0.015 0.000 1.455 338 H HN 0.338 nan 8.280 nan 0.000 0.519 339 F N 2.743 122.378 119.950 -0.524 0.000 2.469 339 F HA 0.158 4.682 4.527 -0.006 0.000 0.332 339 F C 0.237 175.707 175.800 -0.551 0.000 1.103 339 F CA -1.002 56.774 58.000 -0.373 0.000 0.979 339 F CB 1.326 40.214 39.000 -0.187 0.000 1.137 339 F HN 0.675 nan 8.300 nan 0.000 0.463 340 D N 1.863 122.164 120.400 -0.165 0.000 2.525 340 D HA -0.004 4.632 4.640 -0.007 0.000 0.235 340 D C 1.487 177.750 176.300 -0.061 0.000 1.137 340 D CA 0.484 54.435 54.000 -0.082 0.000 0.868 340 D CB 0.839 41.621 40.800 -0.029 0.000 1.180 340 D HN 0.578 nan 8.370 nan 0.000 0.465 341 R N 2.574 123.050 120.500 -0.040 0.000 2.096 341 R HA -0.159 4.177 4.340 -0.007 0.000 0.235 341 R C 1.580 177.850 176.300 -0.051 0.000 1.127 341 R CA 1.437 57.517 56.100 -0.034 0.000 0.968 341 R CB 0.124 30.434 30.300 0.017 0.000 0.861 341 R HN 0.462 nan 8.270 nan 0.000 0.440 342 K N 0.088 120.470 120.400 -0.030 0.000 2.057 342 K HA -0.163 4.153 4.320 -0.007 0.000 0.207 342 K C 2.004 178.572 176.600 -0.054 0.000 1.049 342 K CA 1.185 57.454 56.287 -0.031 0.000 0.931 342 K CB -0.240 32.251 32.500 -0.015 0.000 0.714 342 K HN 0.099 nan 8.250 nan 0.000 0.440 343 L N 1.594 122.790 121.223 -0.045 0.000 2.046 343 L HA -0.130 4.206 4.340 -0.007 0.000 0.208 343 L C 1.854 178.645 176.870 -0.132 0.000 1.077 343 L CA 1.512 56.330 54.840 -0.038 0.000 0.747 343 L CB -0.428 41.651 42.059 0.032 0.000 0.896 343 L HN 0.140 nan 8.230 nan 0.000 0.432 344 L N -1.343 119.757 121.223 -0.205 0.000 2.079 344 L HA -0.260 4.075 4.340 -0.007 0.000 0.210 344 L C 2.507 178.912 176.870 -0.775 0.000 1.081 344 L CA 1.036 55.567 54.840 -0.514 0.000 0.752 344 L CB -0.530 41.228 42.059 -0.503 0.000 0.896 344 L HN 0.340 nan 8.230 nan 0.000 0.433 345 M N -0.275 119.084 119.600 -0.402 0.000 2.117 345 M HA -0.200 4.276 4.480 -0.007 0.000 0.262 345 M C 2.163 178.357 176.300 -0.177 0.000 1.065 345 M CA 1.746 56.920 55.300 -0.209 0.000 1.114 345 M CB -0.984 31.587 32.600 -0.048 0.000 1.361 345 M HN 0.173 nan 8.290 nan 0.000 0.408 346 K N 0.120 120.425 120.400 -0.159 0.000 2.097 346 K HA -0.043 4.272 4.320 -0.007 0.000 0.205 346 K C 2.006 178.526 176.600 -0.133 0.000 1.050 346 K CA 1.091 57.328 56.287 -0.084 0.000 0.938 346 K CB -0.248 32.239 32.500 -0.021 0.000 0.718 346 K HN 0.270 nan 8.250 nan 0.000 0.442 347 I N 0.339 120.705 120.570 -0.340 0.000 2.252 347 I HA -0.244 3.922 4.170 -0.007 0.000 0.245 347 I C 1.868 177.477 176.117 -0.847 0.000 1.102 347 I CA 1.002 61.854 61.300 -0.747 0.000 1.385 347 I CB -0.259 37.202 38.000 -0.897 0.000 1.064 347 I HN -0.001 nan 8.210 nan 0.000 0.414 348 F N 1.093 120.698 119.950 -0.576 0.000 2.120 348 F HA -0.238 4.286 4.527 -0.006 0.000 0.300 348 F C 2.705 178.229 175.800 -0.461 0.000 1.095 348 F CA 1.438 59.182 58.000 -0.427 0.000 1.249 348 F CB -1.164 37.658 39.000 -0.297 0.000 0.995 348 F HN 0.026 nan 8.300 nan 0.000 0.480 349 R N -0.174 120.238 120.500 -0.146 0.000 2.091 349 R HA -0.238 4.098 4.340 -0.007 0.000 0.238 349 R C 2.383 178.638 176.300 -0.075 0.000 1.136 349 R CA 2.067 58.089 56.100 -0.130 0.000 0.959 349 R CB -0.708 29.557 30.300 -0.059 0.000 0.856 349 R HN 0.443 nan 8.270 nan 0.000 0.437 350 Y N 0.369 120.608 120.300 -0.101 0.000 2.519 350 Y HA 0.204 4.750 4.550 -0.007 0.000 0.287 350 Y C 0.666 176.535 175.900 -0.051 0.000 1.128 350 Y CA -0.212 57.841 58.100 -0.079 0.000 1.282 350 Y CB -0.517 37.893 38.460 -0.083 0.000 1.027 350 Y HN -0.006 nan 8.280 nan 0.000 0.551 351 S N 0.666 116.191 115.700 -0.291 0.000 2.593 351 S HA 0.055 4.521 4.470 -0.007 0.000 0.269 351 S C 0.490 175.125 174.600 0.058 0.000 1.334 351 S CA -0.059 58.069 58.200 -0.120 0.000 1.015 351 S CB 0.935 64.087 63.200 -0.081 0.000 0.912 351 S HN 0.482 nan 8.310 nan 0.000 0.541 352 D N 0.109 120.569 120.400 0.100 0.000 2.380 352 D HA 0.176 4.812 4.640 -0.007 0.000 0.212 352 D C -0.160 176.214 176.300 0.123 0.000 1.021 352 D CA 0.637 54.695 54.000 0.096 0.000 0.884 352 D CB 0.526 41.364 40.800 0.063 0.000 1.001 352 D HN 0.347 nan 8.370 nan 0.000 0.506 353 V N 0.592 120.576 119.914 0.116 0.000 2.686 353 V HA 0.546 4.662 4.120 -0.007 0.000 0.306 353 V C 0.081 176.080 176.094 -0.158 0.000 1.065 353 V CA -1.088 61.214 62.300 0.003 0.000 0.894 353 V CB 2.084 33.868 31.823 -0.064 0.000 1.004 353 V HN 0.042 nan 8.190 nan 0.000 0.424 354 G N 3.773 112.148 108.800 -0.709 0.000 2.335 354 G HA2 0.598 4.554 3.960 -0.007 0.000 0.314 354 G HA3 0.598 4.554 3.960 -0.007 0.000 0.314 354 G C -0.870 173.692 174.900 -0.562 0.000 1.129 354 G CA -0.400 44.038 45.100 -1.103 0.000 0.912 354 G HN 0.614 nan 8.290 nan 0.000 0.443 355 L N 3.940 124.961 121.223 -0.336 0.000 2.283 355 L HA 0.434 4.770 4.340 -0.007 0.000 0.281 355 L C -0.743 176.027 176.870 -0.167 0.000 1.033 355 L CA -0.626 54.069 54.840 -0.241 0.000 0.848 355 L CB 1.404 43.305 42.059 -0.264 0.000 1.226 355 L HN 0.197 nan 8.230 nan 0.000 0.429 356 V N 3.006 122.828 119.914 -0.152 0.000 2.327 356 V HA 0.234 4.350 4.120 -0.007 0.000 0.272 356 V C 0.348 176.413 176.094 -0.049 0.000 1.019 356 V CA -0.357 61.893 62.300 -0.083 0.000 0.814 356 V CB 1.283 33.050 31.823 -0.092 0.000 1.040 356 V HN 0.802 nan 8.190 nan 0.000 0.440 357 T N 1.652 116.191 114.554 -0.025 0.000 3.532 357 T HA 0.364 4.710 4.350 -0.007 0.000 0.241 357 T C -2.295 172.417 174.700 0.020 0.000 1.238 357 T CA -1.659 60.435 62.100 -0.011 0.000 1.405 357 T CB 0.758 69.604 68.868 -0.036 0.000 0.971 357 T HN 0.399 nan 8.240 nan 0.000 0.640 358 P HA 0.189 nan 4.420 nan 0.000 0.272 358 P C 0.577 177.936 177.300 0.099 0.000 1.223 358 P CA -0.587 62.559 63.100 0.077 0.000 0.784 358 P CB 1.055 32.824 31.700 0.114 0.000 0.923 359 L N 0.873 122.127 121.223 0.051 0.000 2.179 359 L HA 0.103 4.439 4.340 -0.007 0.000 0.208 359 L C 1.320 178.196 176.870 0.011 0.000 1.096 359 L CA 1.587 56.419 54.840 -0.012 0.000 0.779 359 L CB -1.252 40.774 42.059 -0.055 0.000 0.922 359 L HN 0.511 nan 8.230 nan 0.000 0.443 360 R N -0.974 119.590 120.500 0.108 0.000 2.536 360 R HA 0.442 4.778 4.340 -0.007 0.000 0.269 360 R C -1.715 174.716 176.300 0.218 0.000 1.113 360 R CA -0.304 55.873 56.100 0.128 0.000 0.948 360 R CB 1.539 31.894 30.300 0.093 0.000 1.237 360 R HN -0.195 nan 8.270 nan 0.000 0.441 361 D N 1.551 122.056 120.400 0.175 0.000 2.966 361 D HA 0.260 4.895 4.640 -0.007 0.000 0.222 361 D C 0.809 177.204 176.300 0.159 0.000 1.292 361 D CA -0.068 54.052 54.000 0.201 0.000 0.907 361 D CB 2.042 42.958 40.800 0.194 0.000 1.621 361 D HN 0.553 nan 8.370 nan 0.000 0.557 362 G N 2.148 111.049 108.800 0.168 0.000 2.529 362 G HA2 -0.260 3.696 3.960 -0.007 0.000 0.219 362 G HA3 -0.260 3.696 3.960 -0.007 0.000 0.219 362 G C 0.990 176.008 174.900 0.196 0.000 1.177 362 G CA 1.923 47.129 45.100 0.176 0.000 0.773 362 G HN 0.447 nan 8.290 nan 0.000 0.573 363 M N -2.477 117.245 119.600 0.204 0.000 2.023 363 M HA 0.304 4.779 4.480 -0.007 0.000 0.182 363 M C -0.402 175.985 176.300 0.145 0.000 1.753 363 M CA 0.437 55.840 55.300 0.173 0.000 0.945 363 M CB 0.401 33.108 32.600 0.178 0.000 1.521 363 M HN 0.204 nan 8.290 nan 0.000 0.599 364 N N 1.101 119.895 118.700 0.155 0.000 2.612 364 N HA -0.109 4.627 4.740 -0.007 0.000 0.271 364 N C -0.224 175.351 175.510 0.107 0.000 1.259 364 N CA 0.489 53.619 53.050 0.134 0.000 0.678 364 N CB -1.022 37.533 38.487 0.113 0.000 0.953 364 N HN 0.537 nan 8.380 nan 0.000 0.522 365 L N 2.139 123.429 121.223 0.112 0.000 2.156 365 L HA -0.080 4.255 4.340 -0.007 0.000 0.208 365 L C 2.335 179.271 176.870 0.109 0.000 1.095 365 L CA 0.975 55.872 54.840 0.094 0.000 0.770 365 L CB -0.110 42.002 42.059 0.088 0.000 0.914 365 L HN 0.400 nan 8.230 nan 0.000 0.439 366 V N 0.371 120.362 119.914 0.128 0.000 2.380 366 V HA -0.356 3.760 4.120 -0.007 0.000 0.251 366 V C 2.779 178.885 176.094 0.021 0.000 1.063 366 V CA 1.932 64.315 62.300 0.138 0.000 1.055 366 V CB -0.848 31.072 31.823 0.161 0.000 0.657 366 V HN 0.518 nan 8.190 nan 0.000 0.455 367 A N -0.354 122.478 122.820 0.019 0.000 1.902 367 A HA -0.237 4.079 4.320 -0.007 0.000 0.217 367 A C 2.302 179.905 177.584 0.033 0.000 1.181 367 A CA 1.984 54.017 52.037 -0.007 0.000 0.623 367 A CB -0.376 18.627 19.000 0.005 0.000 0.818 367 A HN 0.575 nan 8.150 nan 0.000 0.443 368 K N -0.474 119.955 120.400 0.049 0.000 2.062 368 K HA -0.089 4.227 4.320 -0.007 0.000 0.205 368 K C 1.941 178.579 176.600 0.064 0.000 1.051 368 K CA 1.316 57.635 56.287 0.053 0.000 0.941 368 K CB -0.174 32.356 32.500 0.051 0.000 0.719 368 K HN 0.596 nan 8.250 nan 0.000 0.440 369 E N 0.352 120.606 120.200 0.091 0.000 2.058 369 E HA -0.245 4.100 4.350 -0.007 0.000 0.194 369 E C 1.864 178.509 176.600 0.076 0.000 0.997 369 E CA 1.434 57.925 56.400 0.152 0.000 0.801 369 E CB -0.241 29.655 29.700 0.326 0.000 0.746 369 E HN 0.296 nan 8.360 nan 0.000 0.450 370 Y N 1.076 121.198 120.300 -0.297 0.000 2.114 370 Y HA -0.293 4.253 4.550 -0.007 0.000 0.282 370 Y C 2.387 178.210 175.900 -0.128 0.000 1.165 370 Y CA 1.832 59.620 58.100 -0.519 0.000 1.148 370 Y CB -0.281 37.803 38.460 -0.627 0.000 0.972 370 Y HN 0.029 nan 8.280 nan 0.000 0.504 371 V N -0.442 119.497 119.914 0.042 0.000 2.379 371 V HA -0.110 4.006 4.120 -0.007 0.000 0.245 371 V C 2.191 178.348 176.094 0.106 0.000 1.044 371 V CA 1.832 64.191 62.300 0.098 0.000 1.036 371 V CB -1.396 30.492 31.823 0.108 0.000 0.664 371 V HN 0.412 nan 8.190 nan 0.000 0.453 372 A N 0.424 123.277 122.820 0.056 0.000 2.019 372 A HA 0.150 4.466 4.320 -0.007 0.000 0.219 372 A C 2.396 180.019 177.584 0.066 0.000 1.164 372 A CA 2.016 54.095 52.037 0.070 0.000 0.644 372 A CB -0.921 18.113 19.000 0.057 0.000 0.805 372 A HN 1.097 nan 8.150 nan 0.000 0.449 373 A N -1.217 121.614 122.820 0.018 0.000 2.123 373 A HA 0.119 4.435 4.320 -0.007 0.000 0.214 373 A C 1.063 178.595 177.584 -0.086 0.000 1.152 373 A CA 0.133 52.166 52.037 -0.006 0.000 0.728 373 A CB -0.122 18.917 19.000 0.065 0.000 0.814 373 A HN 0.484 nan 8.150 nan 0.000 0.464 374 Q N 1.139 120.852 119.800 -0.143 0.000 2.392 374 Q HA 0.082 4.418 4.340 -0.007 0.000 0.262 374 Q C -0.613 175.266 176.000 -0.200 0.000 1.003 374 Q CA -0.150 55.499 55.803 -0.257 0.000 0.888 374 Q CB 0.349 28.813 28.738 -0.458 0.000 1.260 374 Q HN 0.367 nan 8.270 nan 0.000 0.435 375 D N 3.286 123.573 120.400 -0.189 0.000 2.382 375 D HA 0.016 4.652 4.640 -0.007 0.000 0.259 375 D C -1.532 174.640 176.300 -0.213 0.000 1.224 375 D CA -1.587 52.331 54.000 -0.137 0.000 0.894 375 D CB 0.883 41.627 40.800 -0.092 0.000 1.127 375 D HN 0.190 nan 8.370 nan 0.000 0.487 376 P HA -0.051 nan 4.420 nan 0.000 0.226 376 P C 0.598 177.866 177.300 -0.054 0.000 1.153 376 P CA 0.515 63.563 63.100 -0.086 0.000 0.777 376 P CB 0.272 32.037 31.700 0.108 0.000 0.794 377 A N -1.006 121.783 122.820 -0.052 0.000 2.238 377 A HA 0.106 4.421 4.320 -0.007 0.000 0.210 377 A C 1.086 178.644 177.584 -0.043 0.000 1.179 377 A CA 0.339 52.358 52.037 -0.031 0.000 0.827 377 A CB -0.552 18.438 19.000 -0.016 0.000 0.856 377 A HN 0.141 nan 8.150 nan 0.000 0.488 378 N N -0.001 118.653 118.700 -0.077 0.000 2.732 378 N HA 0.196 4.932 4.740 -0.007 0.000 0.230 378 N C -3.422 172.022 175.510 -0.111 0.000 1.487 378 N CA -1.216 51.793 53.050 -0.068 0.000 0.765 378 N CB 1.200 39.663 38.487 -0.040 0.000 1.384 378 N HN 0.021 nan 8.380 nan 0.000 0.530 379 P HA 0.330 nan 4.420 nan 0.000 0.284 379 P C 0.740 177.977 177.300 -0.106 0.000 1.253 379 P CA -0.056 62.889 63.100 -0.258 0.000 0.800 379 P CB 1.026 32.428 31.700 -0.497 0.000 0.961 380 G N 1.698 110.452 108.800 -0.076 0.000 2.732 380 G HA2 0.304 4.260 3.960 -0.007 0.000 0.244 380 G HA3 0.304 4.260 3.960 -0.007 0.000 0.244 380 G C -0.550 174.450 174.900 0.166 0.000 1.226 380 G CA -0.335 44.813 45.100 0.079 0.000 0.860 380 G HN 0.389 nan 8.290 nan 0.000 0.583 381 V N 0.902 120.925 119.914 0.182 0.000 2.459 381 V HA 0.324 4.440 4.120 -0.007 0.000 0.295 381 V C -0.106 176.013 176.094 0.041 0.000 1.029 381 V CA -0.773 61.596 62.300 0.115 0.000 0.874 381 V CB 1.423 33.265 31.823 0.031 0.000 0.985 381 V HN 0.615 nan 8.190 nan 0.000 0.438 382 L N 6.491 127.728 121.223 0.023 0.000 2.265 382 L HA 0.529 4.865 4.340 -0.007 0.000 0.288 382 L C -0.266 176.533 176.870 -0.119 0.000 1.058 382 L CA 0.314 55.075 54.840 -0.132 0.000 0.809 382 L CB 1.351 43.390 42.059 -0.033 0.000 1.179 382 L HN 0.466 nan 8.230 nan 0.000 0.429 383 V N 7.059 126.868 119.914 -0.175 0.000 2.370 383 V HA 0.419 4.535 4.120 -0.007 0.000 0.279 383 V C -0.060 175.957 176.094 -0.129 0.000 1.029 383 V CA -0.506 61.714 62.300 -0.134 0.000 0.870 383 V CB 1.244 32.981 31.823 -0.144 0.000 0.984 383 V HN 0.629 nan 8.190 nan 0.000 0.451 384 L N 3.999 125.166 121.223 -0.094 0.000 2.410 384 L HA 0.523 4.859 4.340 -0.007 0.000 0.270 384 L C 0.319 177.146 176.870 -0.072 0.000 0.983 384 L CA -0.271 54.523 54.840 -0.076 0.000 0.822 384 L CB 2.332 44.356 42.059 -0.059 0.000 1.285 384 L HN 0.717 nan 8.230 nan 0.000 0.409 385 S N 2.575 118.242 115.700 -0.055 0.000 2.537 385 S HA 0.011 4.476 4.470 -0.007 0.000 0.286 385 S C 1.134 175.657 174.600 -0.127 0.000 1.299 385 S CA -0.121 58.040 58.200 -0.065 0.000 1.067 385 S CB 0.936 64.153 63.200 0.029 0.000 0.864 385 S HN 0.780 nan 8.310 nan 0.000 0.494 386 Q N 3.430 123.054 119.800 -0.294 0.000 2.439 386 Q HA -0.098 4.238 4.340 -0.007 0.000 0.211 386 Q C 0.273 176.017 176.000 -0.426 0.000 0.978 386 Q CA 1.492 57.062 55.803 -0.389 0.000 0.897 386 Q CB -0.371 28.052 28.738 -0.525 0.000 0.956 386 Q HN 0.812 nan 8.270 nan 0.000 0.483 387 F N 0.988 120.942 119.950 0.007 0.000 2.727 387 F HA 0.410 4.933 4.527 -0.007 0.000 0.302 387 F C 0.940 176.750 175.800 0.017 0.000 1.097 387 F CA -0.557 57.446 58.000 0.005 0.000 1.330 387 F CB 0.118 39.123 39.000 0.008 0.000 1.084 387 F HN 0.056 nan 8.300 nan 0.000 0.578 388 A N 0.241 123.144 122.820 0.140 0.000 2.363 388 A HA 0.535 4.851 4.320 -0.007 0.000 0.270 388 A C 1.769 179.413 177.584 0.100 0.000 1.121 388 A CA 0.205 52.313 52.037 0.119 0.000 0.800 388 A CB 0.262 19.315 19.000 0.088 0.000 1.052 388 A HN 0.407 nan 8.150 nan 0.000 0.493 389 G N 1.521 110.392 108.800 0.119 0.000 2.485 389 G HA2 -0.066 3.890 3.960 -0.007 0.000 0.221 389 G HA3 -0.066 3.890 3.960 -0.007 0.000 0.221 389 G C 1.463 176.422 174.900 0.099 0.000 1.115 389 G CA 1.386 46.557 45.100 0.117 0.000 0.751 389 G HN 1.274 nan 8.290 nan 0.000 0.567 390 A N 0.951 123.825 122.820 0.090 0.000 2.024 390 A HA 0.250 4.566 4.320 -0.007 0.000 0.220 390 A C 2.721 180.333 177.584 0.045 0.000 1.164 390 A CA 2.035 54.114 52.037 0.070 0.000 0.643 390 A CB -0.519 18.518 19.000 0.061 0.000 0.806 390 A HN 0.792 nan 8.150 nan 0.000 0.451 391 A N 0.209 123.048 122.820 0.031 0.000 2.067 391 A HA -0.139 4.177 4.320 -0.007 0.000 0.219 391 A C 1.830 179.418 177.584 0.007 0.000 1.158 391 A CA 1.299 53.338 52.037 0.002 0.000 0.661 391 A CB -0.535 18.448 19.000 -0.030 0.000 0.801 391 A HN 0.580 nan 8.150 nan 0.000 0.452 392 N N 0.589 119.306 118.700 0.028 0.000 2.149 392 N HA -0.192 4.544 4.740 -0.007 0.000 0.188 392 N C 1.663 177.194 175.510 0.036 0.000 1.019 392 N CA 1.815 54.886 53.050 0.034 0.000 0.857 392 N CB -0.205 38.315 38.487 0.056 0.000 0.997 392 N HN 0.910 nan 8.380 nan 0.000 0.426 393 E N 0.110 120.336 120.200 0.043 0.000 2.372 393 E HA 0.052 4.398 4.350 -0.007 0.000 0.201 393 E C 0.577 177.191 176.600 0.023 0.000 0.938 393 E CA 0.000 56.424 56.400 0.039 0.000 0.944 393 E CB -0.067 29.668 29.700 0.059 0.000 0.937 393 E HN 0.176 nan 8.360 nan 0.000 0.495 394 L N 2.650 123.884 121.223 0.018 0.000 2.796 394 L HA 0.216 4.552 4.340 -0.007 0.000 0.235 394 L C 1.051 177.920 176.870 -0.002 0.000 1.344 394 L CA -0.218 54.627 54.840 0.007 0.000 1.245 394 L CB 0.143 42.207 42.059 0.010 0.000 1.556 394 L HN 0.086 nan 8.230 nan 0.000 0.423 395 T N -0.930 113.623 114.554 -0.002 0.000 2.881 395 T HA -0.116 4.230 4.350 -0.007 0.000 0.270 395 T C 1.796 176.491 174.700 -0.009 0.000 1.068 395 T CA 1.409 63.505 62.100 -0.007 0.000 1.131 395 T CB 0.147 69.013 68.868 -0.003 0.000 0.871 395 T HN 0.403 nan 8.240 nan 0.000 0.479 396 S N 0.866 116.563 115.700 -0.005 0.000 2.593 396 S HA 0.471 4.937 4.470 -0.007 0.000 0.217 396 S C 0.914 175.515 174.600 0.002 0.000 0.966 396 S CA -0.303 57.896 58.200 -0.001 0.000 0.914 396 S CB -0.009 63.192 63.200 0.001 0.000 0.776 396 S HN 0.596 nan 8.310 nan 0.000 0.523 397 A N 1.274 124.092 122.820 -0.004 0.000 2.366 397 A HA 0.437 4.752 4.320 -0.007 0.000 0.250 397 A C -0.082 177.489 177.584 -0.021 0.000 1.099 397 A CA -0.255 51.777 52.037 -0.010 0.000 0.794 397 A CB 0.003 18.991 19.000 -0.020 0.000 1.056 397 A HN 0.255 nan 8.150 nan 0.000 0.499 398 L N 1.879 123.083 121.223 -0.032 0.000 2.363 398 L HA 0.204 4.539 4.340 -0.007 0.000 0.286 398 L C -0.060 176.778 176.870 -0.053 0.000 1.106 398 L CA 0.106 54.923 54.840 -0.039 0.000 0.859 398 L CB -0.131 41.900 42.059 -0.045 0.000 1.223 398 L HN 0.379 nan 8.230 nan 0.000 0.446 399 I N 5.084 125.623 120.570 -0.052 0.000 2.395 399 I HA 0.377 4.543 4.170 -0.007 0.000 0.289 399 I C 0.304 176.375 176.117 -0.075 0.000 1.023 399 I CA -0.273 60.986 61.300 -0.069 0.000 1.350 399 I CB 1.363 39.321 38.000 -0.071 0.000 1.409 399 I HN 0.303 nan 8.210 nan 0.000 0.507 400 V N 3.103 122.963 119.914 -0.092 0.000 3.078 400 V HA 0.539 4.655 4.120 -0.007 0.000 0.311 400 V C -0.569 175.464 176.094 -0.103 0.000 1.138 400 V CA -1.064 61.189 62.300 -0.078 0.000 1.007 400 V CB 2.148 33.937 31.823 -0.057 0.000 1.045 400 V HN 0.789 nan 8.190 nan 0.000 0.432 401 N N 2.969 121.638 118.700 -0.052 0.000 2.485 401 N HA 0.487 5.222 4.740 -0.007 0.000 0.243 401 N C -1.785 173.765 175.510 0.068 0.000 0.987 401 N CA -1.893 51.167 53.050 0.015 0.000 0.940 401 N CB 1.962 40.497 38.487 0.080 0.000 1.122 401 N HN 0.605 nan 8.380 nan 0.000 0.509 402 P HA -0.134 nan 4.420 nan 0.000 0.225 402 P C 0.236 177.448 177.300 -0.147 0.000 1.148 402 P CA 1.092 64.142 63.100 -0.082 0.000 0.779 402 P CB -0.027 31.582 31.700 -0.151 0.000 0.780 403 Y N -0.218 120.161 120.300 0.131 0.000 2.509 403 Y HA -0.026 4.519 4.550 -0.007 0.000 0.293 403 Y C 1.170 177.111 175.900 0.068 0.000 1.133 403 Y CA 0.497 58.650 58.100 0.089 0.000 1.283 403 Y CB -0.310 38.205 38.460 0.092 0.000 1.001 403 Y HN -0.059 nan 8.280 nan 0.000 0.555 404 D N 0.596 121.094 120.400 0.163 0.000 2.493 404 D HA 0.062 4.698 4.640 -0.007 0.000 0.235 404 D C 1.203 177.546 176.300 0.072 0.000 1.117 404 D CA -0.392 53.674 54.000 0.110 0.000 0.930 404 D CB 0.387 41.245 40.800 0.097 0.000 1.010 404 D HN 0.268 nan 8.370 nan 0.000 0.514 405 R N 2.166 122.707 120.500 0.070 0.000 2.152 405 R HA -0.131 4.205 4.340 -0.007 0.000 0.232 405 R C 0.112 176.449 176.300 0.062 0.000 1.117 405 R CA 0.886 57.021 56.100 0.058 0.000 0.981 405 R CB -0.067 30.272 30.300 0.066 0.000 0.870 405 R HN 0.166 nan 8.270 nan 0.000 0.451 406 D N 1.102 121.546 120.400 0.073 0.000 2.183 406 D HA -0.120 4.516 4.640 -0.007 0.000 0.203 406 D C 1.744 178.092 176.300 0.081 0.000 0.969 406 D CA 0.976 55.030 54.000 0.090 0.000 0.842 406 D CB -0.109 40.743 40.800 0.087 0.000 0.957 406 D HN 0.500 nan 8.370 nan 0.000 0.484 407 E N 0.472 120.706 120.200 0.057 0.000 2.072 407 E HA -0.125 4.221 4.350 -0.007 0.000 0.191 407 E C 1.979 178.585 176.600 0.010 0.000 0.985 407 E CA 0.696 57.118 56.400 0.036 0.000 0.801 407 E CB 0.271 29.989 29.700 0.030 0.000 0.750 407 E HN -0.005 nan 8.360 nan 0.000 0.452 408 V N 1.309 121.226 119.914 0.004 0.000 2.343 408 V HA -0.255 3.861 4.120 -0.007 0.000 0.247 408 V C 2.494 178.558 176.094 -0.049 0.000 1.051 408 V CA 1.738 64.021 62.300 -0.029 0.000 1.036 408 V CB -0.893 30.913 31.823 -0.028 0.000 0.654 408 V HN 0.414 nan 8.190 nan 0.000 0.451 409 A N 0.246 123.054 122.820 -0.020 0.000 1.908 409 A HA -0.173 4.143 4.320 -0.007 0.000 0.218 409 A C 2.420 179.896 177.584 -0.180 0.000 1.181 409 A CA 2.325 54.329 52.037 -0.056 0.000 0.627 409 A CB -0.815 18.230 19.000 0.076 0.000 0.818 409 A HN 0.595 nan 8.150 nan 0.000 0.445 410 A N -0.446 122.338 122.820 -0.061 0.000 1.930 410 A HA 0.227 4.543 4.320 -0.007 0.000 0.217 410 A C 2.455 179.975 177.584 -0.106 0.000 1.175 410 A CA 1.887 53.887 52.037 -0.063 0.000 0.627 410 A CB -0.850 18.197 19.000 0.079 0.000 0.815 410 A HN 1.037 nan 8.150 nan 0.000 0.443 411 A N -0.318 122.452 122.820 -0.083 0.000 1.929 411 A HA 0.063 4.378 4.320 -0.007 0.000 0.216 411 A C 2.129 179.643 177.584 -0.118 0.000 1.176 411 A CA 1.245 53.233 52.037 -0.082 0.000 0.628 411 A CB -0.503 18.456 19.000 -0.068 0.000 0.816 411 A HN 0.456 nan 8.150 nan 0.000 0.444 412 L N -0.597 120.533 121.223 -0.154 0.000 2.017 412 L HA -0.213 4.123 4.340 -0.007 0.000 0.208 412 L C 2.422 179.163 176.870 -0.215 0.000 1.073 412 L CA 1.907 56.639 54.840 -0.178 0.000 0.745 412 L CB -0.588 41.365 42.059 -0.176 0.000 0.894 412 L HN 0.496 nan 8.230 nan 0.000 0.432 413 D N -0.014 120.206 120.400 -0.301 0.000 2.123 413 D HA -0.257 4.378 4.640 -0.007 0.000 0.196 413 D C 2.320 178.562 176.300 -0.097 0.000 0.992 413 D CA 1.307 55.158 54.000 -0.248 0.000 0.833 413 D CB 0.053 40.534 40.800 -0.531 0.000 0.954 413 D HN 0.055 nan 8.370 nan 0.000 0.455 414 R N -0.158 120.288 120.500 -0.089 0.000 2.081 414 R HA -0.111 4.225 4.340 -0.007 0.000 0.235 414 R C 2.195 178.475 176.300 -0.032 0.000 1.131 414 R CA 1.432 57.511 56.100 -0.034 0.000 0.960 414 R CB -0.384 29.900 30.300 -0.027 0.000 0.856 414 R HN 0.217 nan 8.270 nan 0.000 0.436 415 A N 1.211 123.997 122.820 -0.057 0.000 1.883 415 A HA -0.153 4.162 4.320 -0.007 0.000 0.217 415 A C 2.202 179.761 177.584 -0.042 0.000 1.186 415 A CA 1.421 53.429 52.037 -0.048 0.000 0.624 415 A CB -0.653 18.305 19.000 -0.071 0.000 0.822 415 A HN 0.379 nan 8.150 nan 0.000 0.444 416 L N -0.201 120.976 121.223 -0.076 0.000 2.265 416 L HA -0.117 4.219 4.340 -0.007 0.000 0.215 416 L C 2.138 179.006 176.870 -0.004 0.000 1.117 416 L CA 1.598 56.394 54.840 -0.074 0.000 0.782 416 L CB -0.389 41.539 42.059 -0.219 0.000 0.914 416 L HN 0.667 nan 8.230 nan 0.000 0.441 417 T N -4.812 109.752 114.554 0.017 0.000 3.132 417 T HA 0.214 4.560 4.350 -0.007 0.000 0.274 417 T C 0.426 175.143 174.700 0.028 0.000 1.011 417 T CA -0.341 61.785 62.100 0.043 0.000 0.899 417 T CB 0.091 69.001 68.868 0.070 0.000 1.089 417 T HN 0.014 nan 8.240 nan 0.000 0.543 418 M N 3.798 123.408 119.600 0.017 0.000 2.228 418 M HA 0.339 4.814 4.480 -0.007 0.000 0.351 418 M C 0.524 176.835 176.300 0.018 0.000 1.233 418 M CA -0.362 54.948 55.300 0.016 0.000 1.129 418 M CB 0.734 33.341 32.600 0.013 0.000 1.604 418 M HN 0.440 nan 8.290 nan 0.000 0.457 419 S N 4.187 119.897 115.700 0.018 0.000 2.573 419 S HA -0.009 4.457 4.470 -0.007 0.000 0.277 419 S C 0.892 175.501 174.600 0.016 0.000 1.346 419 S CA -0.725 57.485 58.200 0.017 0.000 1.034 419 S CB 0.765 63.974 63.200 0.016 0.000 0.879 419 S HN 0.857 nan 8.310 nan 0.000 0.528 420 L N 2.759 123.989 121.223 0.013 0.000 2.043 420 L HA -0.069 4.267 4.340 -0.007 0.000 0.212 420 L C 2.598 179.476 176.870 0.014 0.000 1.075 420 L CA 2.557 57.403 54.840 0.010 0.000 0.752 420 L CB -1.601 40.462 42.059 0.007 0.000 0.891 420 L HN 0.965 nan 8.230 nan 0.000 0.432 421 A N -1.129 121.700 122.820 0.015 0.000 1.902 421 A HA -0.261 4.054 4.320 -0.007 0.000 0.217 421 A C 2.362 179.960 177.584 0.023 0.000 1.181 421 A CA 1.837 53.884 52.037 0.018 0.000 0.623 421 A CB -0.694 18.315 19.000 0.015 0.000 0.818 421 A HN 0.632 nan 8.150 nan 0.000 0.443 422 E N -0.451 119.762 120.200 0.022 0.000 2.107 422 E HA -0.143 4.203 4.350 -0.007 0.000 0.191 422 E C 2.244 178.865 176.600 0.034 0.000 0.982 422 E CA 0.576 56.991 56.400 0.025 0.000 0.809 422 E CB -0.049 29.663 29.700 0.020 0.000 0.756 422 E HN 0.597 nan 8.360 nan 0.000 0.459 423 R N 0.170 120.690 120.500 0.033 0.000 2.096 423 R HA -0.084 4.252 4.340 -0.007 0.000 0.235 423 R C 2.444 178.786 176.300 0.070 0.000 1.127 423 R CA 1.181 57.308 56.100 0.045 0.000 0.968 423 R CB -0.222 30.093 30.300 0.026 0.000 0.861 423 R HN 0.268 nan 8.270 nan 0.000 0.440 424 I N 0.147 120.750 120.570 0.055 0.000 2.202 424 I HA -0.291 3.874 4.170 -0.007 0.000 0.242 424 I C 2.694 178.870 176.117 0.097 0.000 1.091 424 I CA 1.264 62.612 61.300 0.079 0.000 1.368 424 I CB -0.329 37.700 38.000 0.047 0.000 1.058 424 I HN 0.177 nan 8.210 nan 0.000 0.410 425 S N 0.828 116.564 115.700 0.061 0.000 2.359 425 S HA -0.216 4.249 4.470 -0.007 0.000 0.224 425 S C 2.207 176.834 174.600 0.045 0.000 1.035 425 S CA 1.490 59.716 58.200 0.045 0.000 1.018 425 S CB -0.190 63.029 63.200 0.030 0.000 0.876 425 S HN 0.311 nan 8.310 nan 0.000 0.448 426 R N -0.420 120.114 120.500 0.057 0.000 2.075 426 R HA -0.044 4.292 4.340 -0.007 0.000 0.232 426 R C 2.595 178.934 176.300 0.065 0.000 1.126 426 R CA 1.451 57.581 56.100 0.050 0.000 0.963 426 R CB -0.661 29.669 30.300 0.051 0.000 0.858 426 R HN 0.644 nan 8.270 nan 0.000 0.435 427 H N 0.599 119.678 119.070 0.015 0.000 2.326 427 H HA -0.026 4.526 4.556 -0.007 0.000 0.301 427 H C 1.764 177.098 175.328 0.009 0.000 1.081 427 H CA 1.704 57.761 56.048 0.014 0.000 1.334 427 H CB 0.152 29.919 29.762 0.008 0.000 1.385 427 H HN 0.225 nan 8.280 nan 0.000 0.504 428 A N 0.940 123.733 122.820 -0.045 0.000 1.933 428 A HA -0.181 4.134 4.320 -0.007 0.000 0.218 428 A C 2.399 179.917 177.584 -0.109 0.000 1.175 428 A CA 1.655 53.638 52.037 -0.091 0.000 0.628 428 A CB -0.605 18.408 19.000 0.022 0.000 0.814 428 A HN 0.660 nan 8.150 nan 0.000 0.444 429 E N -0.727 119.435 120.200 -0.062 0.000 2.072 429 E HA -0.163 4.183 4.350 -0.007 0.000 0.191 429 E C 2.052 178.612 176.600 -0.066 0.000 0.985 429 E CA 1.275 57.647 56.400 -0.047 0.000 0.801 429 E CB -0.174 29.514 29.700 -0.020 0.000 0.750 429 E HN 0.657 nan 8.360 nan 0.000 0.452 430 M N 0.019 119.564 119.600 -0.091 0.000 2.132 430 M HA -0.124 4.352 4.480 -0.007 0.000 0.263 430 M C 2.349 178.575 176.300 -0.122 0.000 1.065 430 M CA 0.733 55.982 55.300 -0.085 0.000 1.122 430 M CB -0.131 32.431 32.600 -0.064 0.000 1.365 430 M HN 0.220 nan 8.290 nan 0.000 0.411 431 L N 0.735 121.812 121.223 -0.242 0.000 2.083 431 L HA -0.203 4.133 4.340 -0.007 0.000 0.209 431 L C 1.725 178.529 176.870 -0.111 0.000 1.083 431 L CA 2.102 56.806 54.840 -0.226 0.000 0.752 431 L CB -0.702 41.130 42.059 -0.377 0.000 0.899 431 L HN 0.234 nan 8.230 nan 0.000 0.433 432 D N -1.332 119.011 120.400 -0.094 0.000 2.117 432 D HA -0.181 4.454 4.640 -0.007 0.000 0.197 432 D C 2.143 178.423 176.300 -0.033 0.000 0.987 432 D CA 1.464 55.434 54.000 -0.051 0.000 0.829 432 D CB 0.044 40.820 40.800 -0.040 0.000 0.961 432 D HN 0.196 nan 8.370 nan 0.000 0.460 433 V N 1.369 121.266 119.914 -0.029 0.000 2.332 433 V HA -0.231 3.884 4.120 -0.007 0.000 0.248 433 V C 2.467 178.565 176.094 0.006 0.000 1.055 433 V CA 1.829 64.124 62.300 -0.007 0.000 1.038 433 V CB -0.725 31.099 31.823 0.000 0.000 0.651 433 V HN 0.468 nan 8.190 nan 0.000 0.450 434 I N -2.222 118.347 120.570 -0.002 0.000 2.928 434 I HA -0.028 4.138 4.170 -0.007 0.000 0.266 434 I C 2.080 178.209 176.117 0.020 0.000 1.234 434 I CA 1.008 62.319 61.300 0.018 0.000 1.483 434 I CB -0.314 37.695 38.000 0.015 0.000 1.097 434 I HN 0.064 nan 8.210 nan 0.000 0.455 435 V N 1.798 121.712 119.914 0.000 0.000 2.488 435 V HA -0.131 3.985 4.120 -0.007 0.000 0.246 435 V C 2.473 178.564 176.094 -0.006 0.000 1.046 435 V CA 1.767 64.069 62.300 0.003 0.000 1.053 435 V CB -0.649 31.170 31.823 -0.007 0.000 0.679 435 V HN 0.410 nan 8.190 nan 0.000 0.458 436 K N 0.326 120.712 120.400 -0.023 0.000 2.366 436 K HA 0.008 4.324 4.320 -0.007 0.000 0.198 436 K C 1.087 177.624 176.600 -0.106 0.000 1.044 436 K CA 0.539 56.783 56.287 -0.071 0.000 0.973 436 K CB 0.030 32.492 32.500 -0.063 0.000 0.767 436 K HN 0.419 nan 8.250 nan 0.000 0.475 437 N N 1.857 120.563 118.700 0.011 0.000 2.844 437 N HA -0.001 4.735 4.740 -0.007 0.000 0.268 437 N C -1.500 174.122 175.510 0.187 0.000 1.574 437 N CA -0.234 52.900 53.050 0.140 0.000 0.838 437 N CB 0.536 39.142 38.487 0.199 0.000 1.177 437 N HN 0.069 nan 8.380 nan 0.000 0.495 438 D N 0.858 121.372 120.400 0.191 0.000 2.478 438 D HA 0.048 4.684 4.640 -0.007 0.000 0.263 438 D C 1.375 177.811 176.300 0.227 0.000 1.153 438 D CA -0.688 53.409 54.000 0.162 0.000 1.038 438 D CB 0.787 41.655 40.800 0.113 0.000 1.120 438 D HN 0.124 nan 8.370 nan 0.000 0.564 439 I N 0.349 121.018 120.570 0.165 0.000 2.286 439 I HA -0.195 3.970 4.170 -0.007 0.000 0.248 439 I C 1.767 178.062 176.117 0.297 0.000 1.115 439 I CA 1.399 62.819 61.300 0.199 0.000 1.392 439 I CB -0.902 37.154 38.000 0.092 0.000 1.065 439 I HN 0.538 nan 8.210 nan 0.000 0.418 440 N N -0.276 118.558 118.700 0.223 0.000 2.069 440 N HA -0.322 4.414 4.740 -0.007 0.000 0.191 440 N C 2.170 177.821 175.510 0.235 0.000 1.031 440 N CA 1.972 55.143 53.050 0.203 0.000 0.852 440 N CB -0.318 38.260 38.487 0.152 0.000 1.018 440 N HN 0.513 nan 8.380 nan 0.000 0.423 441 H N -1.250 117.919 119.070 0.165 0.000 2.319 441 H HA -0.143 4.409 4.556 -0.007 0.000 0.299 441 H C 1.697 177.156 175.328 0.219 0.000 1.092 441 H CA 2.293 58.438 56.048 0.163 0.000 1.302 441 H CB -0.756 29.099 29.762 0.155 0.000 1.373 441 H HN 0.505 nan 8.280 nan 0.000 0.497 442 W N 1.724 123.055 121.300 0.053 0.000 2.333 442 W HA -0.276 4.380 4.660 -0.007 0.000 0.316 442 W C 2.612 179.110 176.519 -0.035 0.000 1.215 442 W CA 2.596 59.948 57.345 0.011 0.000 1.278 442 W CB -0.456 29.028 29.460 0.041 0.000 1.154 442 W HN 0.518 nan 8.180 nan 0.000 0.486 443 Q N 0.007 119.871 119.800 0.108 0.000 2.119 443 Q HA -0.163 4.173 4.340 -0.007 0.000 0.201 443 Q C 1.778 177.662 176.000 -0.192 0.000 0.972 443 Q CA 2.260 57.998 55.803 -0.109 0.000 0.847 443 Q CB -1.144 27.721 28.738 0.212 0.000 0.903 443 Q HN 0.451 nan 8.270 nan 0.000 0.433 444 E N 0.067 120.218 120.200 -0.081 0.000 2.110 444 E HA -0.136 4.210 4.350 -0.007 0.000 0.193 444 E C 1.995 178.494 176.600 -0.169 0.000 0.988 444 E CA 1.274 57.620 56.400 -0.090 0.000 0.804 444 E CB -0.170 29.529 29.700 -0.002 0.000 0.745 444 E HN 0.467 nan 8.360 nan 0.000 0.458 445 C N 0.273 119.437 119.300 -0.227 0.000 2.453 445 C HA -0.111 4.345 4.460 -0.007 0.000 0.277 445 C C 2.376 177.215 174.990 -0.252 0.000 1.262 445 C CA 0.212 59.120 59.018 -0.183 0.000 1.718 445 C CB -0.968 26.700 27.740 -0.120 0.000 2.031 445 C HN 0.414 nan 8.230 nan 0.000 0.480 446 F N 1.546 121.043 119.950 -0.755 0.000 2.095 446 F HA -0.141 4.382 4.527 -0.007 0.000 0.298 446 F C 2.195 177.497 175.800 -0.831 0.000 1.104 446 F CA 1.695 58.975 58.000 -1.201 0.000 1.232 446 F CB -0.272 37.625 39.000 -1.838 0.000 0.987 446 F HN 0.055 nan 8.300 nan 0.000 0.475 447 I N -0.406 119.855 120.570 -0.515 0.000 2.179 447 I HA -0.276 3.890 4.170 -0.007 0.000 0.242 447 I C 2.766 178.709 176.117 -0.289 0.000 1.088 447 I CA 1.708 62.784 61.300 -0.374 0.000 1.357 447 I CB -1.802 36.055 38.000 -0.237 0.000 1.051 447 I HN 0.237 nan 8.210 nan 0.000 0.409 448 S N 0.747 116.309 115.700 -0.231 0.000 2.365 448 S HA -0.232 4.233 4.470 -0.007 0.000 0.225 448 S C 1.713 176.204 174.600 -0.182 0.000 1.039 448 S CA 2.008 60.112 58.200 -0.160 0.000 1.033 448 S CB -0.218 62.916 63.200 -0.111 0.000 0.887 448 S HN 0.382 nan 8.310 nan 0.000 0.447 449 D N 0.734 120.988 120.400 -0.243 0.000 2.144 449 D HA -0.049 4.587 4.640 -0.007 0.000 0.199 449 D C 1.845 177.979 176.300 -0.277 0.000 0.984 449 D CA 0.777 54.638 54.000 -0.231 0.000 0.834 449 D CB -0.513 40.156 40.800 -0.219 0.000 0.955 449 D HN 0.358 nan 8.370 nan 0.000 0.465 450 L N 1.004 121.983 121.223 -0.406 0.000 2.141 450 L HA -0.075 4.261 4.340 -0.007 0.000 0.209 450 L C 1.785 178.557 176.870 -0.163 0.000 1.094 450 L CA 1.643 56.294 54.840 -0.316 0.000 0.763 450 L CB -0.214 41.612 42.059 -0.388 0.000 0.908 450 L HN -0.154 nan 8.230 nan 0.000 0.437 451 K N -1.056 119.256 120.400 -0.147 0.000 2.211 451 K HA -0.146 4.169 4.320 -0.007 0.000 0.203 451 K C 2.052 178.610 176.600 -0.071 0.000 1.050 451 K CA 1.182 57.416 56.287 -0.087 0.000 0.945 451 K CB -0.087 32.367 32.500 -0.077 0.000 0.732 451 K HN 0.473 nan 8.250 nan 0.000 0.451 452 Q N 0.644 120.392 119.800 -0.086 0.000 2.224 452 Q HA -0.070 4.265 4.340 -0.007 0.000 0.203 452 Q C 0.609 176.580 176.000 -0.048 0.000 0.970 452 Q CA 0.501 56.266 55.803 -0.064 0.000 0.865 452 Q CB -0.271 28.425 28.738 -0.070 0.000 0.922 452 Q HN 0.360 nan 8.270 nan 0.000 0.445 453 I N -1.137 119.403 120.570 -0.049 0.000 2.634 453 I HA 0.092 4.258 4.170 -0.007 0.000 0.284 453 I C -0.028 176.082 176.117 -0.012 0.000 1.124 453 I CA -0.856 60.430 61.300 -0.024 0.000 1.417 453 I CB 0.786 38.782 38.000 -0.007 0.000 1.396 453 I HN -0.226 nan 8.210 nan 0.000 0.571 454 V N 4.826 124.738 119.914 -0.003 0.000 2.408 454 V HA 0.552 4.668 4.120 -0.007 0.000 0.267 454 V C -2.156 173.945 176.094 0.011 0.000 1.047 454 V CA -1.498 60.802 62.300 0.000 0.000 0.937 454 V CB -0.205 31.617 31.823 -0.001 0.000 0.999 454 V HN 0.821 nan 8.190 nan 0.000 0.472 455 P HA 0.215 nan 4.420 nan 0.000 0.269 455 P C 0.266 177.575 177.300 0.015 0.000 1.209 455 P CA -0.340 62.769 63.100 0.015 0.000 0.776 455 P CB 0.545 32.250 31.700 0.009 0.000 0.876 456 R N 0.000 120.512 120.500 0.020 0.000 2.786 456 R HA 0.000 4.336 4.340 -0.007 0.000 0.208 456 R CA 0.000 56.110 56.100 0.017 0.000 0.921 456 R CB 0.000 30.311 30.300 0.019 0.000 0.687 456 R HN 0.000 nan 8.270 nan 0.000 0.535