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 1sk8_1_A DATA FIRST_RESID 8 DATA SEQUENCE cDTVDLGYQc SPATSHLWGQ YSPFFSLEDE LSVSSKLPKD cRITLVQVLS DATA SEQUENCE RHGARYPTSS KSKKYKKLVT AIQANATDFK GKFAFLKTYN YTLGADDLTP DATA SEQUENCE FGEQQLVNSG IKFYQRYKAL ARSVVPFIRA SGSDRVIASG EKFIEGFQQA DATA SEQUENCE KLADPGATXN RAAPAISVII PESETFNNTL DHGVcTKFEA SQLGDEVAAN DATA SEQUENCE FTALFAPDIR ARAEKHLPGV TLTDEDVVSL MDMcSFDTVA RTSDASQLSP DATA SEQUENCE FcQLFTHNEW KKYNYLQSLG KYYGYGAGNP LGPAQGIGFT NELIARLTRS DATA SEQUENCE PVQDHTSTNS TLVSNPATFP LNATMYVDFS HDNSMVSIFF ALGLYNGTEP DATA SEQUENCE LSRTSVESAK ELDGYSASWV VPFGARAYFE TMQcKSEKEP LVRALINDRV DATA SEQUENCE VPLHGcDVDK LGRcKLNDFV KGLSWARSGG NWGEcF 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 8 c HA 0.000 nan 4.570 nan 0.000 0.325 8 c C 0.000 174.058 174.090 -0.054 0.000 1.270 8 c CA 0.000 56.264 56.329 -0.109 0.000 1.963 8 c CB 0.000 42.400 42.510 -0.183 0.000 2.134 9 D N 1.830 122.348 120.400 0.195 0.000 2.278 9 D HA 0.571 5.210 4.640 -0.002 0.000 0.245 9 D C -0.067 176.350 176.300 0.195 0.000 1.052 9 D CA 0.586 54.781 54.000 0.323 0.000 0.834 9 D CB 1.416 42.573 40.800 0.595 0.000 1.194 9 D HN 0.463 nan 8.370 nan 0.000 0.481 10 T N -0.373 114.278 114.554 0.162 0.000 2.924 10 T HA 0.341 4.690 4.350 -0.002 0.000 0.291 10 T C 1.234 176.030 174.700 0.160 0.000 1.045 10 T CA -0.759 61.416 62.100 0.126 0.000 1.015 10 T CB 1.248 70.164 68.868 0.080 0.000 1.103 10 T HN 0.048 nan 8.240 nan 0.000 0.496 11 V N 1.270 121.260 119.914 0.127 0.000 2.287 11 V HA -0.163 3.956 4.120 -0.002 0.000 0.248 11 V C 2.363 178.564 176.094 0.179 0.000 1.053 11 V CA 2.204 64.585 62.300 0.136 0.000 1.027 11 V CB -0.599 31.276 31.823 0.087 0.000 0.646 11 V HN 0.915 nan 8.190 nan 0.000 0.447 12 D N -0.497 119.986 120.400 0.137 0.000 2.162 12 D HA 0.009 4.648 4.640 -0.002 0.000 0.203 12 D C 1.853 178.256 176.300 0.171 0.000 0.967 12 D CA 1.171 55.254 54.000 0.137 0.000 0.840 12 D CB 0.232 41.077 40.800 0.075 0.000 0.972 12 D HN 0.376 nan 8.370 nan 0.000 0.482 13 L N -0.537 120.760 121.223 0.124 0.000 2.731 13 L HA 0.281 4.620 4.340 -0.002 0.000 0.240 13 L C 1.339 178.154 176.870 -0.091 0.000 1.120 13 L CA 0.002 54.858 54.840 0.026 0.000 0.913 13 L CB 0.574 42.631 42.059 -0.004 0.000 1.213 13 L HN 0.018 nan 8.230 nan 0.000 0.515 14 G N 0.481 109.332 108.800 0.084 0.000 2.562 14 G HA2 -0.379 3.579 3.960 -0.002 0.000 0.250 14 G HA3 -0.379 3.579 3.960 -0.002 0.000 0.250 14 G C -0.722 174.260 174.900 0.136 0.000 1.269 14 G CA -0.099 45.027 45.100 0.043 0.000 0.919 14 G HN 0.095 nan 8.290 nan 0.000 0.574 15 Y N 2.167 122.507 120.300 0.067 0.000 2.365 15 Y HA 0.587 5.136 4.550 -0.002 0.000 0.340 15 Y C 1.120 177.109 175.900 0.149 0.000 1.016 15 Y CA 0.181 58.388 58.100 0.179 0.000 1.196 15 Y CB 1.130 39.767 38.460 0.294 0.000 1.167 15 Y HN 0.375 nan 8.280 nan 0.000 0.509 16 Q N 4.628 124.224 119.800 -0.340 0.000 2.084 16 Q HA 0.217 4.556 4.340 -0.002 0.000 0.230 16 Q C -0.723 175.026 176.000 -0.418 0.000 0.806 16 Q CA -0.007 55.643 55.803 -0.254 0.000 1.083 16 Q CB 0.275 28.934 28.738 -0.131 0.000 1.208 16 Q HN 0.528 nan 8.270 nan 0.000 0.462 17 c N 1.477 119.645 118.600 -0.721 0.000 2.452 17 c HA 0.312 4.880 4.570 -0.002 0.000 0.379 17 c C 1.229 175.101 174.090 -0.363 0.000 1.275 17 c CA 0.040 56.070 56.329 -0.499 0.000 2.056 17 c CB 0.367 42.593 42.510 -0.473 0.000 2.506 17 c HN 0.588 nan 8.230 nan 0.000 0.560 18 S N 3.248 118.788 115.700 -0.266 0.000 3.477 18 S HA -0.136 4.333 4.470 -0.002 0.000 0.371 18 S C -1.220 173.146 174.600 -0.390 0.000 0.965 18 S CA 0.741 58.794 58.200 -0.245 0.000 1.239 18 S CB -0.725 62.391 63.200 -0.140 0.000 0.918 18 S HN 0.853 nan 8.310 nan 0.000 0.498 19 P HA -0.020 nan 4.420 nan 0.000 0.223 19 P C 1.336 178.177 177.300 -0.765 0.000 1.151 19 P CA 1.239 63.750 63.100 -0.982 0.000 0.787 19 P CB -0.023 31.034 31.700 -1.072 0.000 0.788 20 A N -0.475 122.089 122.820 -0.427 0.000 2.067 20 A HA -0.076 4.243 4.320 -0.002 0.000 0.219 20 A C 2.068 179.578 177.584 -0.123 0.000 1.158 20 A CA 1.910 53.813 52.037 -0.222 0.000 0.661 20 A CB -1.296 17.561 19.000 -0.238 0.000 0.801 20 A HN 0.206 nan 8.150 nan 0.000 0.452 21 T N -0.974 113.382 114.554 -0.330 0.000 3.071 21 T HA -0.015 4.334 4.350 -0.002 0.000 0.239 21 T C 2.216 176.278 174.700 -1.065 0.000 0.997 21 T CA 1.062 62.852 62.100 -0.517 0.000 1.134 21 T CB -0.180 68.460 68.868 -0.380 0.000 0.928 21 T HN 0.676 nan 8.240 nan 0.000 0.453 22 S N 1.264 116.303 115.700 -1.102 0.000 2.515 22 S HA -0.056 4.413 4.470 -0.002 0.000 0.231 22 S C 1.292 175.254 174.600 -1.062 0.000 0.987 22 S CA 0.667 57.817 58.200 -1.751 0.000 0.936 22 S CB -0.760 61.979 63.200 -0.769 0.000 0.766 22 S HN 0.673 nan 8.310 nan 0.000 0.528 23 H N 0.225 118.763 119.070 -0.887 0.000 2.539 23 H HA 0.365 4.919 4.556 -0.002 0.000 0.269 23 H C 0.381 175.478 175.328 -0.385 0.000 0.980 23 H CA 0.005 55.558 56.048 -0.825 0.000 1.152 23 H CB 0.146 29.175 29.762 -1.220 0.000 1.407 23 H HN 0.339 nan 8.280 nan 0.000 0.564 24 L N 0.598 121.619 121.223 -0.336 0.000 3.141 24 L HA 0.106 4.444 4.340 -0.002 0.000 0.267 24 L C -0.014 177.013 176.870 0.260 0.000 1.281 24 L CA -0.286 54.550 54.840 -0.007 0.000 1.037 24 L CB 0.289 42.383 42.059 0.058 0.000 1.407 24 L HN 0.431 nan 8.230 nan 0.000 0.566 25 W N 1.153 122.547 121.300 0.157 0.000 3.223 25 W HA 0.432 5.090 4.660 -0.003 0.000 0.389 25 W C 1.369 177.980 176.519 0.153 0.000 1.118 25 W CA -0.251 57.258 57.345 0.274 0.000 1.902 25 W CB -0.934 28.595 29.460 0.115 0.000 1.094 25 W HN 0.291 nan 8.180 nan 0.000 0.666 26 G N 2.560 111.491 108.800 0.218 0.000 2.614 26 G HA2 -0.419 3.540 3.960 -0.002 0.000 0.303 26 G HA3 -0.419 3.540 3.960 -0.002 0.000 0.303 26 G C 1.280 176.126 174.900 -0.089 0.000 1.270 26 G CA 1.163 46.255 45.100 -0.013 0.000 0.988 26 G HN 0.294 nan 8.290 nan 0.000 0.551 27 Q N 0.303 119.930 119.800 -0.288 0.000 2.541 27 Q HA -0.043 4.296 4.340 -0.002 0.000 0.215 27 Q C 1.569 177.213 176.000 -0.595 0.000 0.977 27 Q CA 2.052 57.639 55.803 -0.362 0.000 0.934 27 Q CB -0.121 28.419 28.738 -0.330 0.000 0.988 27 Q HN 0.800 nan 8.270 nan 0.000 0.521 28 Y N 0.481 120.535 120.300 -0.410 0.000 2.458 28 Y HA 0.349 4.898 4.550 -0.002 0.000 0.256 28 Y C 0.656 176.400 175.900 -0.260 0.000 1.159 28 Y CA -1.204 56.408 58.100 -0.814 0.000 1.261 28 Y CB 0.297 38.472 38.460 -0.475 0.000 1.119 28 Y HN -0.071 nan 8.280 nan 0.000 0.524 29 S N 2.839 118.630 115.700 0.152 0.000 2.531 29 S HA 0.167 4.636 4.470 -0.002 0.000 0.279 29 S C -2.414 172.370 174.600 0.307 0.000 1.305 29 S CA -0.963 57.428 58.200 0.318 0.000 1.058 29 S CB 0.601 63.998 63.200 0.329 0.000 0.899 29 S HN -0.021 nan 8.310 nan 0.000 0.493 30 P HA 0.045 nan 4.420 nan 0.000 0.268 30 P C -0.093 177.458 177.300 0.419 0.000 1.204 30 P CA -0.403 62.978 63.100 0.469 0.000 0.768 30 P CB 0.193 32.071 31.700 0.296 0.000 0.842 31 F N 5.695 125.777 119.950 0.221 0.000 2.604 31 F HA 0.084 4.609 4.527 -0.003 0.000 0.390 31 F C -0.634 175.229 175.800 0.105 0.000 1.053 31 F CA 0.048 58.065 58.000 0.028 0.000 1.256 31 F CB -0.565 38.442 39.000 0.012 0.000 0.996 31 F HN 0.173 nan 8.300 nan 0.000 0.564 32 F N 3.190 122.567 119.950 -0.955 0.000 2.551 32 F HA 0.548 5.073 4.527 -0.002 0.000 0.316 32 F C -0.316 174.755 175.800 -1.215 0.000 1.089 32 F CA -1.381 55.936 58.000 -1.138 0.000 0.915 32 F CB 0.694 39.094 39.000 -1.000 0.000 1.186 32 F HN 0.454 nan 8.300 nan 0.000 0.456 33 S N 2.235 117.433 115.700 -0.837 0.000 2.531 33 S HA 0.342 4.811 4.470 -0.002 0.000 0.279 33 S C 0.139 174.548 174.600 -0.317 0.000 1.305 33 S CA -0.474 57.465 58.200 -0.435 0.000 1.058 33 S CB 0.252 63.370 63.200 -0.138 0.000 0.899 33 S HN 0.751 nan 8.310 nan 0.000 0.493 34 L N 3.794 124.818 121.223 -0.332 0.000 2.872 34 L HA 0.338 4.677 4.340 -0.002 0.000 0.245 34 L C 1.023 177.749 176.870 -0.239 0.000 1.211 34 L CA -0.089 54.505 54.840 -0.410 0.000 1.013 34 L CB 0.019 41.679 42.059 -0.664 0.000 1.326 34 L HN 0.652 nan 8.230 nan 0.000 0.525 35 E N 1.536 121.654 120.200 -0.137 0.000 2.608 35 E HA -0.151 4.198 4.350 -0.002 0.000 0.259 35 E C 0.060 176.615 176.600 -0.075 0.000 0.951 35 E CA 0.606 56.960 56.400 -0.077 0.000 0.945 35 E CB 0.385 30.063 29.700 -0.037 0.000 0.916 35 E HN 0.284 nan 8.360 nan 0.000 0.477 36 D N 1.830 122.200 120.400 -0.050 0.000 3.006 36 D HA -0.189 4.450 4.640 -0.002 0.000 0.208 36 D C -0.350 175.938 176.300 -0.020 0.000 1.116 36 D CA 0.976 54.959 54.000 -0.028 0.000 0.998 36 D CB -0.484 40.304 40.800 -0.020 0.000 1.124 36 D HN 0.364 nan 8.370 nan 0.000 0.413 37 E N 0.385 120.549 120.200 -0.059 0.000 2.070 37 E HA 0.302 4.651 4.350 -0.002 0.000 0.282 37 E C 0.841 177.503 176.600 0.104 0.000 1.104 37 E CA -0.624 55.761 56.400 -0.025 0.000 0.876 37 E CB 0.210 29.740 29.700 -0.284 0.000 1.055 37 E HN 0.201 nan 8.360 nan 0.000 0.401 38 L N 2.484 123.792 121.223 0.142 0.000 3.678 38 L HA -0.272 4.067 4.340 -0.002 0.000 0.425 38 L C -0.500 176.434 176.870 0.107 0.000 1.240 38 L CA 1.206 56.138 54.840 0.154 0.000 0.876 38 L CB -1.403 40.807 42.059 0.252 0.000 1.766 38 L HN 0.438 nan 8.230 nan 0.000 0.917 39 S N -2.246 113.489 115.700 0.059 0.000 2.552 39 S HA 0.770 5.239 4.470 -0.002 0.000 0.272 39 S C -0.128 174.480 174.600 0.012 0.000 1.150 39 S CA -0.312 57.907 58.200 0.031 0.000 0.849 39 S CB 1.412 64.621 63.200 0.015 0.000 1.113 39 S HN 1.049 nan 8.310 nan 0.000 0.458 40 V N 1.509 121.425 119.914 0.003 0.000 3.489 40 V HA 0.691 4.809 4.120 -0.002 0.000 0.297 40 V C 0.959 177.048 176.094 -0.009 0.000 1.071 40 V CA -0.275 62.023 62.300 -0.003 0.000 1.074 40 V CB 0.728 32.547 31.823 -0.007 0.000 1.188 40 V HN 0.977 nan 8.190 nan 0.000 0.458 41 S N 0.489 116.184 115.700 -0.010 0.000 2.552 41 S HA 0.069 4.538 4.470 -0.002 0.000 0.289 41 S C 1.322 175.915 174.600 -0.011 0.000 1.304 41 S CA 0.159 58.351 58.200 -0.012 0.000 1.063 41 S CB 0.396 63.588 63.200 -0.013 0.000 0.848 41 S HN 1.628 nan 8.310 nan 0.000 0.499 42 S N 3.814 119.508 115.700 -0.010 0.000 2.593 42 S HA 0.163 4.632 4.470 -0.002 0.000 0.217 42 S C 0.351 174.945 174.600 -0.010 0.000 0.966 42 S CA -0.229 57.971 58.200 -0.000 0.000 0.914 42 S CB -0.189 63.020 63.200 0.015 0.000 0.776 42 S HN 0.703 nan 8.310 nan 0.000 0.523 43 K N 1.165 121.551 120.400 -0.022 0.000 2.414 43 K HA 0.135 4.454 4.320 -0.002 0.000 0.272 43 K C -0.235 176.343 176.600 -0.036 0.000 0.993 43 K CA -0.519 55.745 56.287 -0.039 0.000 0.964 43 K CB 0.280 32.759 32.500 -0.035 0.000 0.925 43 K HN 0.239 nan 8.250 nan 0.000 0.487 44 L N 4.486 125.676 121.223 -0.055 0.000 2.534 44 L HA 0.078 4.416 4.340 -0.002 0.000 0.271 44 L C -2.231 174.623 176.870 -0.028 0.000 1.178 44 L CA -0.938 53.878 54.840 -0.039 0.000 0.907 44 L CB -0.178 41.845 42.059 -0.059 0.000 1.164 44 L HN 0.420 nan 8.230 nan 0.000 0.482 45 P HA 0.090 nan 4.420 nan 0.000 0.269 45 P C -0.948 176.343 177.300 -0.015 0.000 1.215 45 P CA -0.336 62.756 63.100 -0.014 0.000 0.780 45 P CB 0.344 32.038 31.700 -0.009 0.000 0.898 46 K N 1.962 122.353 120.400 -0.015 0.000 2.524 46 K HA -0.075 4.244 4.320 -0.002 0.000 0.279 46 K C 0.129 176.722 176.600 -0.012 0.000 0.993 46 K CA 0.735 57.013 56.287 -0.015 0.000 1.030 46 K CB -0.265 32.227 32.500 -0.013 0.000 0.891 46 K HN 0.518 nan 8.250 nan 0.000 0.488 47 D N 0.003 120.396 120.400 -0.012 0.000 2.945 47 D HA -0.174 4.464 4.640 -0.002 0.000 0.225 47 D C -0.753 175.543 176.300 -0.007 0.000 1.158 47 D CA 0.806 54.801 54.000 -0.009 0.000 0.805 47 D CB -1.622 39.174 40.800 -0.007 0.000 1.098 47 D HN 0.384 nan 8.370 nan 0.000 0.426 48 c N 0.272 118.867 118.600 -0.007 0.000 2.454 48 c HA 0.740 5.309 4.570 -0.002 0.000 0.336 48 c C 0.722 174.810 174.090 -0.002 0.000 1.189 48 c CA -0.836 55.491 56.329 -0.002 0.000 1.877 48 c CB 2.256 44.766 42.510 0.001 0.000 2.348 48 c HN 0.233 nan 8.230 nan 0.000 0.508 49 R N 1.963 122.466 120.500 0.005 0.000 2.532 49 R HA 0.521 4.860 4.340 -0.002 0.000 0.297 49 R C -1.028 175.285 176.300 0.020 0.000 0.984 49 R CA -0.550 55.553 56.100 0.006 0.000 0.884 49 R CB 0.715 31.016 30.300 0.001 0.000 1.182 49 R HN 0.670 nan 8.270 nan 0.000 0.442 50 I N 4.333 124.925 120.570 0.036 0.000 2.556 50 I HA 0.001 4.170 4.170 -0.002 0.000 0.284 50 I C 1.553 177.687 176.117 0.029 0.000 1.114 50 I CA 0.602 61.936 61.300 0.056 0.000 1.418 50 I CB 1.250 39.328 38.000 0.130 0.000 1.394 50 I HN 0.850 nan 8.210 nan 0.000 0.552 51 T N 3.906 118.475 114.554 0.026 0.000 2.971 51 T HA 0.331 4.680 4.350 -0.002 0.000 0.252 51 T C 0.197 174.910 174.700 0.022 0.000 1.022 51 T CA -0.121 61.991 62.100 0.020 0.000 0.980 51 T CB 0.477 69.358 68.868 0.022 0.000 1.044 51 T HN 0.469 nan 8.240 nan 0.000 0.501 52 L N 0.530 121.768 121.223 0.025 0.000 2.545 52 L HA 0.805 5.144 4.340 -0.002 0.000 0.258 52 L C -2.171 174.707 176.870 0.014 0.000 0.942 52 L CA -1.099 53.767 54.840 0.043 0.000 0.855 52 L CB 2.389 44.504 42.059 0.093 0.000 1.374 52 L HN -0.026 nan 8.230 nan 0.000 0.411 53 V N 3.581 123.498 119.914 0.005 0.000 2.569 53 V HA 0.511 4.630 4.120 -0.002 0.000 0.301 53 V C -1.072 175.095 176.094 0.120 0.000 1.044 53 V CA -0.221 62.050 62.300 -0.049 0.000 0.874 53 V CB 2.044 33.576 31.823 -0.484 0.000 1.002 53 V HN 0.947 nan 8.190 nan 0.000 0.424 54 Q N 5.128 125.050 119.800 0.204 0.000 2.278 54 Q HA 0.665 5.003 4.340 -0.002 0.000 0.257 54 Q C -1.482 174.650 176.000 0.220 0.000 0.928 54 Q CA -0.252 55.713 55.803 0.269 0.000 0.932 54 Q CB 1.901 30.839 28.738 0.333 0.000 1.221 54 Q HN 0.658 nan 8.270 nan 0.000 0.434 55 V N 5.214 125.145 119.914 0.027 0.000 2.435 55 V HA 0.453 4.572 4.120 -0.002 0.000 0.290 55 V C -0.880 175.139 176.094 -0.126 0.000 1.030 55 V CA -0.881 61.368 62.300 -0.084 0.000 0.881 55 V CB 1.426 32.965 31.823 -0.473 0.000 0.983 55 V HN 0.761 nan 8.190 nan 0.000 0.445 56 L N 4.673 125.847 121.223 -0.081 0.000 2.342 56 L HA 0.674 5.013 4.340 -0.002 0.000 0.276 56 L C -0.174 176.538 176.870 -0.264 0.000 0.997 56 L CA 0.413 55.146 54.840 -0.179 0.000 0.838 56 L CB 1.600 43.642 42.059 -0.028 0.000 1.224 56 L HN 0.683 nan 8.230 nan 0.000 0.416 57 S N 5.090 120.519 115.700 -0.451 0.000 2.482 57 S HA 0.646 5.115 4.470 -0.002 0.000 0.303 57 S C -0.206 174.287 174.600 -0.178 0.000 1.091 57 S CA -0.746 57.251 58.200 -0.337 0.000 1.057 57 S CB 1.149 64.065 63.200 -0.473 0.000 1.031 57 S HN 0.771 nan 8.310 nan 0.000 0.485 58 R N 1.791 122.240 120.500 -0.085 0.000 2.637 58 R HA 0.292 4.631 4.340 -0.002 0.000 0.269 58 R C 0.186 176.506 176.300 0.032 0.000 1.089 58 R CA -0.313 55.750 56.100 -0.063 0.000 1.177 58 R CB 0.243 30.476 30.300 -0.112 0.000 1.091 58 R HN 0.912 nan 8.270 nan 0.000 0.540 59 H N -0.391 118.737 119.070 0.097 0.000 2.730 59 H HA 0.299 4.854 4.556 -0.002 0.000 0.376 59 H C 0.406 175.799 175.328 0.108 0.000 1.299 59 H CA -0.130 55.968 56.048 0.084 0.000 1.447 59 H CB 0.275 30.058 29.762 0.034 0.000 1.493 59 H HN 0.670 nan 8.280 nan 0.000 0.619 60 G N -0.627 108.301 108.800 0.214 0.000 2.563 60 G HA2 0.439 4.397 3.960 -0.002 0.000 0.283 60 G HA3 0.439 4.397 3.960 -0.002 0.000 0.283 60 G C -0.383 174.517 174.900 -0.000 0.000 1.309 60 G CA -0.662 44.489 45.100 0.085 0.000 1.022 60 G HN 1.011 nan 8.290 nan 0.000 0.501 61 A N -0.464 122.194 122.820 -0.269 0.000 2.565 61 A HA 0.481 4.800 4.320 -0.002 0.000 0.237 61 A C 0.854 178.113 177.584 -0.543 0.000 1.053 61 A CA 0.661 52.187 52.037 -0.851 0.000 0.755 61 A CB -0.140 18.723 19.000 -0.228 0.000 0.980 61 A HN 0.980 nan 8.150 nan 0.000 0.506 62 R N 1.196 121.301 120.500 -0.659 0.000 2.855 62 R HA 0.672 5.011 4.340 -0.002 0.000 0.266 62 R C -1.359 174.895 176.300 -0.076 0.000 1.034 62 R CA -0.947 54.992 56.100 -0.269 0.000 0.944 62 R CB 0.521 30.776 30.300 -0.074 0.000 1.219 62 R HN 0.464 nan 8.270 nan 0.000 0.474 63 Y N 0.290 120.640 120.300 0.083 0.000 2.385 63 Y HA 0.229 4.778 4.550 -0.002 0.000 0.346 63 Y C -1.801 174.065 175.900 -0.057 0.000 1.270 63 Y CA -1.852 56.281 58.100 0.055 0.000 1.472 63 Y CB -0.119 38.328 38.460 -0.022 0.000 1.354 63 Y HN 0.462 nan 8.280 nan 0.000 0.611 64 P HA 0.010 nan 4.420 nan 0.000 0.268 64 P C -0.366 176.847 177.300 -0.144 0.000 1.208 64 P CA -0.226 62.531 63.100 -0.572 0.000 0.777 64 P CB 0.163 31.417 31.700 -0.744 0.000 0.875 65 T N -1.542 112.969 114.554 -0.072 0.000 2.855 65 T HA 0.023 4.371 4.350 -0.002 0.000 0.314 65 T C 1.510 176.163 174.700 -0.078 0.000 1.077 65 T CA 0.222 62.312 62.100 -0.018 0.000 1.095 65 T CB -0.154 68.730 68.868 0.026 0.000 0.987 65 T HN 0.456 nan 8.240 nan 0.000 0.546 66 S N 0.597 116.269 115.700 -0.046 0.000 2.383 66 S HA -0.186 4.283 4.470 -0.002 0.000 0.229 66 S C 2.261 176.806 174.600 -0.091 0.000 1.030 66 S CA 1.240 59.404 58.200 -0.060 0.000 1.002 66 S CB -1.078 62.101 63.200 -0.034 0.000 0.829 66 S HN 0.858 nan 8.310 nan 0.000 0.467 67 S N 1.777 117.426 115.700 -0.085 0.000 2.368 67 S HA -0.076 4.393 4.470 -0.002 0.000 0.224 67 S C 1.972 176.461 174.600 -0.186 0.000 1.029 67 S CA 0.908 59.049 58.200 -0.099 0.000 0.988 67 S CB -0.404 62.762 63.200 -0.057 0.000 0.838 67 S HN 0.430 nan 8.310 nan 0.000 0.462 68 K N 1.142 121.386 120.400 -0.259 0.000 2.097 68 K HA 0.020 4.339 4.320 -0.002 0.000 0.206 68 K C 2.523 178.635 176.600 -0.814 0.000 1.049 68 K CA 1.208 57.154 56.287 -0.568 0.000 0.933 68 K CB -1.033 31.136 32.500 -0.552 0.000 0.717 68 K HN 0.437 nan 8.250 nan 0.000 0.442 69 S N 0.881 116.313 115.700 -0.446 0.000 2.383 69 S HA -0.080 4.389 4.470 -0.002 0.000 0.227 69 S C 1.809 176.294 174.600 -0.193 0.000 1.026 69 S CA 1.132 59.203 58.200 -0.216 0.000 0.981 69 S CB 0.106 63.281 63.200 -0.042 0.000 0.818 69 S HN 0.233 nan 8.310 nan 0.000 0.472 70 K N 0.903 121.190 120.400 -0.188 0.000 2.057 70 K HA -0.080 4.238 4.320 -0.002 0.000 0.207 70 K C 2.339 178.837 176.600 -0.169 0.000 1.049 70 K CA 1.208 57.406 56.287 -0.150 0.000 0.931 70 K CB -0.181 32.257 32.500 -0.104 0.000 0.714 70 K HN 0.275 nan 8.250 nan 0.000 0.440 71 K N 0.197 120.476 120.400 -0.201 0.000 2.063 71 K HA -0.183 4.136 4.320 -0.002 0.000 0.208 71 K C 2.006 178.591 176.600 -0.025 0.000 1.048 71 K CA 1.508 57.721 56.287 -0.123 0.000 0.928 71 K CB -0.049 32.365 32.500 -0.143 0.000 0.713 71 K HN 0.088 nan 8.250 nan 0.000 0.442 72 Y N 1.045 121.256 120.300 -0.149 0.000 2.163 72 Y HA -0.126 4.423 4.550 -0.002 0.000 0.288 72 Y C 2.376 178.022 175.900 -0.423 0.000 1.136 72 Y CA 1.060 59.042 58.100 -0.196 0.000 1.147 72 Y CB -0.841 37.559 38.460 -0.101 0.000 0.987 72 Y HN 0.082 nan 8.280 nan 0.000 0.509 73 K N 0.992 121.017 120.400 -0.625 0.000 2.063 73 K HA -0.252 4.067 4.320 -0.002 0.000 0.208 73 K C 2.250 178.704 176.600 -0.243 0.000 1.048 73 K CA 1.947 57.783 56.287 -0.752 0.000 0.928 73 K CB -0.126 31.994 32.500 -0.633 0.000 0.713 73 K HN 0.211 nan 8.250 nan 0.000 0.442 74 K N 0.332 120.645 120.400 -0.144 0.000 2.063 74 K HA -0.182 4.137 4.320 -0.002 0.000 0.208 74 K C 2.076 178.675 176.600 -0.002 0.000 1.048 74 K CA 1.393 57.649 56.287 -0.051 0.000 0.928 74 K CB -0.193 32.284 32.500 -0.038 0.000 0.713 74 K HN 0.161 nan 8.250 nan 0.000 0.442 75 L N 0.781 122.016 121.223 0.020 0.000 2.027 75 L HA -0.101 4.238 4.340 -0.002 0.000 0.206 75 L C 2.020 178.948 176.870 0.098 0.000 1.074 75 L CA 1.417 56.299 54.840 0.071 0.000 0.745 75 L CB -0.421 41.702 42.059 0.107 0.000 0.898 75 L HN 0.046 nan 8.230 nan 0.000 0.433 76 V N -0.644 119.334 119.914 0.106 0.000 2.407 76 V HA -0.281 3.838 4.120 -0.002 0.000 0.248 76 V C 2.469 178.654 176.094 0.151 0.000 1.055 76 V CA 2.135 64.548 62.300 0.188 0.000 1.049 76 V CB -1.067 30.943 31.823 0.311 0.000 0.662 76 V HN 0.544 nan 8.190 nan 0.000 0.455 77 T N 0.417 115.024 114.554 0.089 0.000 2.708 77 T HA -0.165 4.184 4.350 -0.002 0.000 0.266 77 T C 2.091 176.838 174.700 0.080 0.000 1.037 77 T CA 1.672 63.818 62.100 0.076 0.000 1.146 77 T CB -0.430 68.459 68.868 0.035 0.000 0.865 77 T HN 0.576 nan 8.240 nan 0.000 0.435 78 A N 1.161 124.021 122.820 0.066 0.000 1.877 78 A HA -0.044 4.275 4.320 -0.002 0.000 0.216 78 A C 2.293 179.924 177.584 0.078 0.000 1.186 78 A CA 1.354 53.426 52.037 0.059 0.000 0.620 78 A CB -0.878 18.148 19.000 0.044 0.000 0.822 78 A HN 0.511 nan 8.150 nan 0.000 0.443 79 I N -0.565 120.070 120.570 0.107 0.000 2.264 79 I HA -0.331 3.838 4.170 -0.002 0.000 0.248 79 I C 2.716 178.964 176.117 0.218 0.000 1.111 79 I CA 1.663 63.044 61.300 0.135 0.000 1.382 79 I CB -0.296 37.809 38.000 0.176 0.000 1.060 79 I HN 0.447 nan 8.210 nan 0.000 0.418 80 Q N -0.043 119.902 119.800 0.242 0.000 2.311 80 Q HA -0.048 4.291 4.340 -0.002 0.000 0.203 80 Q C 2.308 178.449 176.000 0.236 0.000 0.954 80 Q CA 1.160 57.150 55.803 0.311 0.000 0.885 80 Q CB -0.032 28.805 28.738 0.165 0.000 0.963 80 Q HN 0.579 nan 8.270 nan 0.000 0.471 81 A N 0.935 123.837 122.820 0.136 0.000 1.903 81 A HA -0.089 4.230 4.320 -0.002 0.000 0.213 81 A C 1.549 179.165 177.584 0.053 0.000 1.185 81 A CA 1.089 53.177 52.037 0.085 0.000 0.628 81 A CB -0.016 19.017 19.000 0.055 0.000 0.830 81 A HN 0.230 nan 8.150 nan 0.000 0.446 82 N N 0.191 118.907 118.700 0.027 0.000 2.409 82 N HA 0.210 4.949 4.740 -0.002 0.000 0.174 82 N C 0.601 176.049 175.510 -0.102 0.000 1.037 82 N CA 0.766 53.800 53.050 -0.027 0.000 0.898 82 N CB -0.310 38.162 38.487 -0.026 0.000 1.010 82 N HN 0.377 nan 8.380 nan 0.000 0.445 83 A N 0.656 123.364 122.820 -0.187 0.000 2.454 83 A HA 0.275 4.594 4.320 -0.002 0.000 0.260 83 A C 1.250 178.574 177.584 -0.432 0.000 1.106 83 A CA -0.051 51.715 52.037 -0.451 0.000 0.780 83 A CB 0.009 18.421 19.000 -0.980 0.000 1.044 83 A HN 0.346 nan 8.150 nan 0.000 0.498 84 T N -0.952 113.411 114.554 -0.319 0.000 3.100 84 T HA 0.192 4.541 4.350 -0.002 0.000 0.253 84 T C 0.160 174.731 174.700 -0.215 0.000 1.118 84 T CA 0.751 62.730 62.100 -0.200 0.000 1.058 84 T CB -0.058 68.734 68.868 -0.127 0.000 0.953 84 T HN 0.617 nan 8.240 nan 0.000 0.515 85 D N -0.394 119.779 120.400 -0.378 0.000 2.654 85 D HA 0.397 5.036 4.640 -0.002 0.000 0.231 85 D C -2.029 173.973 176.300 -0.498 0.000 1.239 85 D CA -0.985 52.855 54.000 -0.266 0.000 0.790 85 D CB 1.576 42.298 40.800 -0.130 0.000 1.480 85 D HN 0.114 nan 8.370 nan 0.000 0.442 86 F N 1.787 121.735 119.950 -0.003 0.000 2.434 86 F HA 0.312 4.838 4.527 -0.001 0.000 0.367 86 F C 0.543 176.386 175.800 0.072 0.000 1.093 86 F CA -0.920 57.091 58.000 0.018 0.000 1.085 86 F CB 1.199 40.196 39.000 -0.005 0.000 1.322 86 F HN 0.029 nan 8.300 nan 0.000 0.452 87 K N 1.974 122.501 120.400 0.210 0.000 2.110 87 K HA 0.824 5.143 4.320 -0.002 0.000 0.263 87 K C 0.950 177.784 176.600 0.390 0.000 0.975 87 K CA 0.119 56.540 56.287 0.224 0.000 0.895 87 K CB 1.475 34.022 32.500 0.078 0.000 1.060 87 K HN 0.635 nan 8.250 nan 0.000 0.448 88 G N 3.086 112.067 108.800 0.301 0.000 2.622 88 G HA2 -0.419 3.540 3.960 -0.002 0.000 0.307 88 G HA3 -0.419 3.540 3.960 -0.002 0.000 0.307 88 G C 0.495 175.521 174.900 0.209 0.000 1.226 88 G CA 0.637 45.899 45.100 0.269 0.000 0.997 88 G HN 0.753 nan 8.290 nan 0.000 0.551 89 K N 0.152 120.626 120.400 0.124 0.000 2.442 89 K HA 0.139 4.458 4.320 -0.002 0.000 0.198 89 K C 1.994 178.561 176.600 -0.056 0.000 1.042 89 K CA 1.292 57.550 56.287 -0.049 0.000 0.958 89 K CB -0.145 32.198 32.500 -0.262 0.000 0.766 89 K HN 0.353 nan 8.250 nan 0.000 0.474 90 F N 0.012 119.987 119.950 0.041 0.000 2.765 90 F HA 0.172 4.698 4.527 -0.002 0.000 0.302 90 F C 2.031 177.813 175.800 -0.031 0.000 1.111 90 F CA -0.147 57.849 58.000 -0.006 0.000 1.359 90 F CB -0.197 38.803 39.000 0.000 0.000 1.097 90 F HN -0.043 nan 8.300 nan 0.000 0.577 91 A N 0.848 123.807 122.820 0.231 0.000 1.986 91 A HA -0.249 4.070 4.320 -0.002 0.000 0.220 91 A C 2.051 179.630 177.584 -0.008 0.000 1.171 91 A CA 1.867 54.001 52.037 0.162 0.000 0.640 91 A CB -1.444 17.650 19.000 0.156 0.000 0.811 91 A HN 0.532 nan 8.150 nan 0.000 0.451 92 F N -0.454 119.459 119.950 -0.063 0.000 2.333 92 F HA -0.014 4.512 4.527 -0.002 0.000 0.300 92 F C 1.423 177.140 175.800 -0.139 0.000 1.083 92 F CA 1.032 58.968 58.000 -0.107 0.000 1.395 92 F CB -0.727 38.189 39.000 -0.140 0.000 1.056 92 F HN 0.083 nan 8.300 nan 0.000 0.529 93 L N 0.365 120.889 121.223 -1.166 0.000 2.353 93 L HA -0.136 4.203 4.340 -0.002 0.000 0.220 93 L C 2.477 178.864 176.870 -0.804 0.000 1.133 93 L CA 1.015 55.315 54.840 -0.901 0.000 0.798 93 L CB -0.705 41.015 42.059 -0.566 0.000 0.922 93 L HN 0.174 nan 8.230 nan 0.000 0.445 94 K N -0.153 119.600 120.400 -1.079 0.000 2.001 94 K HA -0.197 4.122 4.320 -0.002 0.000 0.214 94 K C 1.755 178.051 176.600 -0.505 0.000 1.050 94 K CA 2.215 57.795 56.287 -1.178 0.000 0.934 94 K CB -0.227 31.908 32.500 -0.609 0.000 0.718 94 K HN 0.410 nan 8.250 nan 0.000 0.443 95 T N -3.031 111.374 114.554 -0.248 0.000 3.085 95 T HA 0.064 4.413 4.350 -0.002 0.000 0.264 95 T C 0.102 174.805 174.700 0.005 0.000 1.019 95 T CA -0.538 61.508 62.100 -0.090 0.000 0.910 95 T CB -0.224 68.617 68.868 -0.044 0.000 1.059 95 T HN 0.101 nan 8.240 nan 0.000 0.542 96 Y N 3.297 123.558 120.300 -0.066 0.000 2.632 96 Y HA 0.329 4.878 4.550 -0.002 0.000 0.329 96 Y C -0.359 175.601 175.900 0.099 0.000 1.174 96 Y CA -0.645 57.499 58.100 0.073 0.000 1.469 96 Y CB 0.138 38.663 38.460 0.109 0.000 1.242 96 Y HN 0.040 nan 8.280 nan 0.000 0.540 97 N N 6.336 124.685 118.700 -0.584 0.000 2.469 97 N HA 0.049 4.788 4.740 -0.002 0.000 0.253 97 N C -1.545 173.625 175.510 -0.567 0.000 0.970 97 N CA -0.444 52.379 53.050 -0.378 0.000 0.940 97 N CB 0.370 38.729 38.487 -0.213 0.000 1.128 97 N HN 0.663 nan 8.380 nan 0.000 0.503 98 Y N 1.969 122.120 120.300 -0.248 0.000 2.537 98 Y HA 0.029 4.578 4.550 -0.001 0.000 0.339 98 Y C 1.495 177.373 175.900 -0.036 0.000 1.066 98 Y CA 0.871 58.978 58.100 0.011 0.000 1.357 98 Y CB 0.641 39.228 38.460 0.213 0.000 1.175 98 Y HN 0.490 nan 8.280 nan 0.000 0.525 99 T N 5.338 119.684 114.554 -0.346 0.000 3.058 99 T HA 0.277 4.626 4.350 -0.002 0.000 0.278 99 T C 0.143 174.637 174.700 -0.344 0.000 0.974 99 T CA -0.250 61.710 62.100 -0.232 0.000 0.893 99 T CB -0.264 68.507 68.868 -0.162 0.000 1.138 99 T HN 0.471 nan 8.240 nan 0.000 0.529 100 L N 2.011 122.850 121.223 -0.640 0.000 2.483 100 L HA 0.471 4.810 4.340 -0.002 0.000 0.276 100 L C 1.602 178.129 176.870 -0.572 0.000 1.213 100 L CA -0.276 54.227 54.840 -0.561 0.000 0.843 100 L CB 0.292 42.060 42.059 -0.485 0.000 1.107 100 L HN 0.283 nan 8.230 nan 0.000 0.487 101 G N 1.272 109.382 108.800 -1.150 0.000 2.714 101 G HA2 0.663 4.621 3.960 -0.002 0.000 0.197 101 G HA3 0.663 4.621 3.960 -0.002 0.000 0.197 101 G C -0.973 173.678 174.900 -0.416 0.000 1.449 101 G CA 0.067 44.676 45.100 -0.819 0.000 1.065 101 G HN 0.794 nan 8.290 nan 0.000 0.575 102 A N -1.950 120.758 122.820 -0.187 0.000 2.422 102 A HA 0.627 4.945 4.320 -0.002 0.000 0.302 102 A C 0.220 177.865 177.584 0.102 0.000 1.041 102 A CA 0.371 52.404 52.037 -0.008 0.000 0.708 102 A CB 1.130 20.109 19.000 -0.035 0.000 1.257 102 A HN 0.693 nan 8.150 nan 0.000 0.414 103 D N -0.196 120.272 120.400 0.113 0.000 2.845 103 D HA -0.165 4.474 4.640 -0.002 0.000 0.167 103 D C -0.106 176.237 176.300 0.072 0.000 1.672 103 D CA 2.398 56.446 54.000 0.080 0.000 1.924 103 D CB -1.038 39.786 40.800 0.039 0.000 1.372 103 D HN 0.726 nan 8.370 nan 0.000 0.423 104 D N 1.099 121.597 120.400 0.164 0.000 2.357 104 D HA 0.283 4.922 4.640 -0.002 0.000 0.242 104 D C 1.084 177.351 176.300 -0.055 0.000 1.153 104 D CA -0.269 53.784 54.000 0.088 0.000 0.918 104 D CB 0.493 41.406 40.800 0.187 0.000 1.181 104 D HN 0.190 nan 8.370 nan 0.000 0.435 105 L N 1.031 122.192 121.223 -0.104 0.000 2.514 105 L HA 0.042 4.381 4.340 -0.002 0.000 0.280 105 L C 1.396 178.098 176.870 -0.280 0.000 1.223 105 L CA 0.101 54.838 54.840 -0.171 0.000 0.864 105 L CB -0.112 41.887 42.059 -0.100 0.000 1.118 105 L HN 0.467 nan 8.230 nan 0.000 0.494 106 T N -0.594 113.737 114.554 -0.371 0.000 2.874 106 T HA 0.247 4.596 4.350 -0.002 0.000 0.281 106 T C -1.853 172.788 174.700 -0.099 0.000 0.994 106 T CA -1.809 60.090 62.100 -0.334 0.000 1.015 106 T CB 1.426 70.100 68.868 -0.323 0.000 1.028 106 T HN 0.330 nan 8.240 nan 0.000 0.523 107 P HA -0.098 nan 4.420 nan 0.000 0.216 107 P C 1.234 178.575 177.300 0.069 0.000 1.157 107 P CA 0.865 63.985 63.100 0.034 0.000 0.880 107 P CB -0.155 31.585 31.700 0.067 0.000 0.791 108 F N 0.434 120.367 119.950 -0.029 0.000 2.126 108 F HA -0.122 4.404 4.527 -0.003 0.000 0.299 108 F C 2.157 177.952 175.800 -0.007 0.000 1.096 108 F CA 2.140 60.141 58.000 0.001 0.000 1.255 108 F CB -1.074 37.931 39.000 0.008 0.000 0.997 108 F HN -0.150 nan 8.300 nan 0.000 0.479 109 G N -0.445 108.279 108.800 -0.127 0.000 2.408 109 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.217 109 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.217 109 G C 1.491 176.288 174.900 -0.171 0.000 1.150 109 G CA 0.753 45.718 45.100 -0.224 0.000 0.776 109 G HN 0.471 nan 8.290 nan 0.000 0.542 110 E N -0.195 119.937 120.200 -0.113 0.000 2.051 110 E HA -0.196 4.153 4.350 -0.002 0.000 0.192 110 E C 2.457 179.008 176.600 -0.082 0.000 0.991 110 E CA 1.245 57.600 56.400 -0.075 0.000 0.799 110 E CB -0.103 29.570 29.700 -0.045 0.000 0.748 110 E HN 0.401 nan 8.360 nan 0.000 0.449 111 Q N 1.063 120.797 119.800 -0.111 0.000 2.167 111 Q HA -0.166 4.173 4.340 -0.002 0.000 0.202 111 Q C 1.891 177.807 176.000 -0.139 0.000 0.970 111 Q CA 1.438 57.181 55.803 -0.099 0.000 0.855 111 Q CB 0.047 28.749 28.738 -0.060 0.000 0.911 111 Q HN 0.280 nan 8.270 nan 0.000 0.438 112 Q N -0.877 118.758 119.800 -0.275 0.000 2.124 112 Q HA -0.134 4.205 4.340 -0.002 0.000 0.202 112 Q C 1.667 177.646 176.000 -0.035 0.000 0.977 112 Q CA 1.029 56.715 55.803 -0.195 0.000 0.850 112 Q CB -0.001 28.583 28.738 -0.257 0.000 0.901 112 Q HN 0.367 nan 8.270 nan 0.000 0.429 113 L N -0.175 121.040 121.223 -0.013 0.000 2.131 113 L HA -0.088 4.251 4.340 -0.002 0.000 0.206 113 L C 2.316 179.228 176.870 0.070 0.000 1.087 113 L CA 0.867 55.762 54.840 0.092 0.000 0.767 113 L CB -0.696 41.420 42.059 0.095 0.000 0.917 113 L HN 0.133 nan 8.230 nan 0.000 0.441 114 V N 0.604 120.524 119.914 0.009 0.000 2.287 114 V HA -0.306 3.813 4.120 -0.002 0.000 0.248 114 V C 2.309 178.388 176.094 -0.025 0.000 1.053 114 V CA 1.794 64.086 62.300 -0.014 0.000 1.027 114 V CB -0.691 31.123 31.823 -0.015 0.000 0.646 114 V HN 0.475 nan 8.190 nan 0.000 0.447 115 N N -0.150 118.549 118.700 -0.001 0.000 2.120 115 N HA -0.143 4.596 4.740 -0.002 0.000 0.188 115 N C 2.139 177.668 175.510 0.032 0.000 1.024 115 N CA 1.740 54.805 53.050 0.026 0.000 0.852 115 N CB -0.559 37.963 38.487 0.059 0.000 1.003 115 N HN 0.449 nan 8.380 nan 0.000 0.424 116 S N -0.073 115.650 115.700 0.039 0.000 2.368 116 S HA -0.058 4.410 4.470 -0.002 0.000 0.225 116 S C 1.997 176.534 174.600 -0.104 0.000 1.030 116 S CA 1.529 59.778 58.200 0.082 0.000 0.999 116 S CB -0.654 62.679 63.200 0.222 0.000 0.844 116 S HN 0.468 nan 8.310 nan 0.000 0.459 117 G N 1.670 110.162 108.800 -0.513 0.000 2.421 117 G HA2 -0.144 3.815 3.960 -0.002 0.000 0.216 117 G HA3 -0.144 3.815 3.960 -0.002 0.000 0.216 117 G C 1.403 176.208 174.900 -0.159 0.000 1.171 117 G CA 1.001 45.525 45.100 -0.961 0.000 0.775 117 G HN 0.571 nan 8.290 nan 0.000 0.543 118 I N 0.641 121.175 120.570 -0.060 0.000 2.127 118 I HA -0.214 3.954 4.170 -0.002 0.000 0.241 118 I C 2.693 178.870 176.117 0.100 0.000 1.075 118 I CA 1.766 63.081 61.300 0.024 0.000 1.334 118 I CB -0.219 37.782 38.000 0.002 0.000 1.040 118 I HN 0.150 nan 8.210 nan 0.000 0.405 119 K N 1.246 121.711 120.400 0.109 0.000 2.063 119 K HA -0.250 4.069 4.320 -0.002 0.000 0.208 119 K C 2.066 178.787 176.600 0.202 0.000 1.048 119 K CA 1.738 58.115 56.287 0.149 0.000 0.928 119 K CB -0.655 31.956 32.500 0.185 0.000 0.713 119 K HN 0.200 nan 8.250 nan 0.000 0.442 120 F N 0.200 120.230 119.950 0.133 0.000 2.102 120 F HA -0.185 4.341 4.527 -0.002 0.000 0.298 120 F C 2.048 177.997 175.800 0.249 0.000 1.105 120 F CA 1.708 59.836 58.000 0.213 0.000 1.239 120 F CB -0.928 38.292 39.000 0.367 0.000 0.991 120 F HN 0.198 nan 8.300 nan 0.000 0.474 121 Y N 1.217 121.558 120.300 0.068 0.000 2.114 121 Y HA -0.325 4.224 4.550 -0.001 0.000 0.282 121 Y C 2.615 178.391 175.900 -0.207 0.000 1.165 121 Y CA 2.500 60.499 58.100 -0.168 0.000 1.148 121 Y CB -0.669 37.593 38.460 -0.330 0.000 0.972 121 Y HN 0.226 nan 8.280 nan 0.000 0.504 122 Q N -0.532 119.257 119.800 -0.019 0.000 2.084 122 Q HA -0.240 4.099 4.340 -0.002 0.000 0.202 122 Q C 2.402 178.248 176.000 -0.257 0.000 0.978 122 Q CA 1.768 57.517 55.803 -0.091 0.000 0.844 122 Q CB -0.251 28.483 28.738 -0.007 0.000 0.898 122 Q HN 0.440 nan 8.270 nan 0.000 0.426 123 R N -0.430 119.865 120.500 -0.341 0.000 2.153 123 R HA -0.086 4.253 4.340 -0.002 0.000 0.218 123 R C 0.296 176.039 176.300 -0.929 0.000 1.072 123 R CA 0.888 56.627 56.100 -0.602 0.000 0.990 123 R CB 0.346 30.219 30.300 -0.712 0.000 0.889 123 R HN 0.226 nan 8.270 nan 0.000 0.452 124 Y N -0.087 119.934 120.300 -0.466 0.000 2.734 124 Y HA 0.252 4.801 4.550 -0.002 0.000 0.278 124 Y C 1.139 176.716 175.900 -0.537 0.000 1.108 124 Y CA -0.590 57.216 58.100 -0.491 0.000 1.211 124 Y CB 0.504 38.585 38.460 -0.631 0.000 1.182 124 Y HN -0.056 nan 8.280 nan 0.000 0.547 125 K N 1.209 121.317 120.400 -0.488 0.000 2.063 125 K HA -0.225 4.093 4.320 -0.002 0.000 0.208 125 K C 2.226 178.597 176.600 -0.381 0.000 1.048 125 K CA 1.658 57.566 56.287 -0.630 0.000 0.928 125 K CB -0.082 32.165 32.500 -0.422 0.000 0.713 125 K HN 0.399 nan 8.250 nan 0.000 0.442 126 A N 0.883 123.567 122.820 -0.226 0.000 1.933 126 A HA -0.135 4.184 4.320 -0.002 0.000 0.218 126 A C 2.108 179.629 177.584 -0.105 0.000 1.175 126 A CA 1.314 53.272 52.037 -0.132 0.000 0.628 126 A CB -0.461 18.485 19.000 -0.090 0.000 0.814 126 A HN 0.386 nan 8.150 nan 0.000 0.444 127 L N -1.401 119.758 121.223 -0.107 0.000 2.127 127 L HA -0.021 4.318 4.340 -0.002 0.000 0.203 127 L C 2.967 179.795 176.870 -0.070 0.000 1.080 127 L CA 0.880 55.680 54.840 -0.066 0.000 0.768 127 L CB -0.355 41.679 42.059 -0.042 0.000 0.924 127 L HN 0.425 nan 8.230 nan 0.000 0.444 128 A N -0.134 122.582 122.820 -0.173 0.000 2.015 128 A HA -0.207 4.112 4.320 -0.002 0.000 0.219 128 A C 2.195 179.790 177.584 0.020 0.000 1.163 128 A CA 1.105 53.094 52.037 -0.079 0.000 0.646 128 A CB -0.447 18.313 19.000 -0.400 0.000 0.806 128 A HN 0.314 nan 8.150 nan 0.000 0.448 129 R N 0.137 120.593 120.500 -0.073 0.000 2.154 129 R HA -0.152 4.187 4.340 -0.002 0.000 0.248 129 R C 1.957 178.300 176.300 0.072 0.000 1.155 129 R CA 1.814 57.944 56.100 0.050 0.000 0.979 129 R CB -0.196 30.105 30.300 0.000 0.000 0.869 129 R HN 0.696 nan 8.270 nan 0.000 0.452 130 S N -1.757 113.975 115.700 0.054 0.000 2.603 130 S HA 0.214 4.682 4.470 -0.002 0.000 0.232 130 S C 0.109 174.755 174.600 0.075 0.000 1.016 130 S CA -0.728 57.505 58.200 0.055 0.000 0.976 130 S CB 0.929 64.145 63.200 0.026 0.000 0.921 130 S HN -0.099 nan 8.310 nan 0.000 0.516 131 V N 2.065 122.051 119.914 0.120 0.000 2.495 131 V HA 0.511 4.630 4.120 -0.002 0.000 0.298 131 V C -0.542 175.686 176.094 0.223 0.000 1.031 131 V CA -0.766 61.611 62.300 0.129 0.000 0.871 131 V CB 1.879 33.760 31.823 0.096 0.000 0.988 131 V HN 0.256 nan 8.190 nan 0.000 0.432 132 V N 7.041 127.050 119.914 0.158 0.000 2.348 132 V HA 0.318 4.436 4.120 -0.002 0.000 0.270 132 V C -2.154 173.988 176.094 0.081 0.000 1.037 132 V CA -1.726 60.676 62.300 0.170 0.000 0.872 132 V CB 1.180 33.081 31.823 0.131 0.000 1.002 132 V HN 0.765 nan 8.190 nan 0.000 0.464 133 P HA 0.088 nan 4.420 nan 0.000 0.269 133 P C -0.689 176.598 177.300 -0.021 0.000 1.209 133 P CA -0.151 62.919 63.100 -0.049 0.000 0.776 133 P CB 0.345 31.963 31.700 -0.138 0.000 0.876 134 F N 3.845 123.674 119.950 -0.201 0.000 2.411 134 F HA 0.461 4.987 4.527 -0.002 0.000 0.355 134 F C -0.346 175.428 175.800 -0.045 0.000 1.117 134 F CA -0.186 57.740 58.000 -0.123 0.000 1.139 134 F CB 0.144 39.047 39.000 -0.162 0.000 1.120 134 F HN 0.114 nan 8.300 nan 0.000 0.493 135 I N 7.024 127.177 120.570 -0.695 0.000 2.498 135 I HA 0.485 4.654 4.170 -0.002 0.000 0.290 135 I C -0.679 175.180 176.117 -0.431 0.000 1.032 135 I CA -0.889 60.192 61.300 -0.365 0.000 1.073 135 I CB 2.144 40.042 38.000 -0.170 0.000 1.251 135 I HN 0.558 nan 8.210 nan 0.000 0.426 136 R N 4.010 124.413 120.500 -0.162 0.000 2.854 136 R HA 0.910 5.248 4.340 -0.002 0.000 0.271 136 R C -1.176 175.166 176.300 0.071 0.000 0.994 136 R CA -1.018 55.047 56.100 -0.059 0.000 0.945 136 R CB 2.523 32.853 30.300 0.051 0.000 1.194 136 R HN 0.684 nan 8.270 nan 0.000 0.476 137 A N 0.930 123.785 122.820 0.057 0.000 2.427 137 A HA 0.439 4.758 4.320 -0.002 0.000 0.298 137 A C -0.574 177.034 177.584 0.039 0.000 1.036 137 A CA -0.585 51.504 52.037 0.086 0.000 0.701 137 A CB 1.940 20.957 19.000 0.028 0.000 1.250 137 A HN 0.543 nan 8.150 nan 0.000 0.412 138 S N 0.792 116.518 115.700 0.042 0.000 2.568 138 S HA 0.356 4.825 4.470 -0.002 0.000 0.282 138 S C 1.159 175.774 174.600 0.025 0.000 1.338 138 S CA 0.536 58.763 58.200 0.046 0.000 1.045 138 S CB 0.361 63.617 63.200 0.092 0.000 0.873 138 S HN 1.543 nan 8.310 nan 0.000 0.516 139 G N 2.551 111.360 108.800 0.014 0.000 3.316 139 G HA2 0.349 4.308 3.960 -0.002 0.000 0.255 139 G HA3 0.349 4.308 3.960 -0.002 0.000 0.255 139 G C -0.147 174.767 174.900 0.025 0.000 0.880 139 G CA -0.201 44.891 45.100 -0.013 0.000 1.956 139 G HN 0.595 nan 8.290 nan 0.000 0.634 140 S N 0.073 115.799 115.700 0.045 0.000 2.532 140 S HA 0.287 4.756 4.470 -0.002 0.000 0.299 140 S C 0.720 175.323 174.600 0.004 0.000 1.105 140 S CA -0.654 57.585 58.200 0.066 0.000 1.018 140 S CB 1.581 64.903 63.200 0.204 0.000 1.021 140 S HN 0.204 nan 8.310 nan 0.000 0.483 141 D N 3.584 123.981 120.400 -0.006 0.000 2.133 141 D HA -0.190 4.449 4.640 -0.002 0.000 0.192 141 D C 2.088 178.357 176.300 -0.051 0.000 1.001 141 D CA 1.744 55.728 54.000 -0.027 0.000 0.844 141 D CB -0.004 40.786 40.800 -0.017 0.000 0.944 141 D HN 0.834 nan 8.370 nan 0.000 0.447 142 R N 0.167 120.626 120.500 -0.068 0.000 2.115 142 R HA -0.033 4.306 4.340 -0.002 0.000 0.230 142 R C 2.202 178.449 176.300 -0.088 0.000 1.111 142 R CA 0.914 56.945 56.100 -0.115 0.000 0.976 142 R CB -0.610 29.541 30.300 -0.249 0.000 0.870 142 R HN 0.059 nan 8.270 nan 0.000 0.445 143 V N 1.717 121.585 119.914 -0.078 0.000 2.323 143 V HA -0.165 3.954 4.120 -0.002 0.000 0.244 143 V C 2.394 178.415 176.094 -0.121 0.000 1.041 143 V CA 1.586 63.850 62.300 -0.060 0.000 1.025 143 V CB -0.345 31.398 31.823 -0.134 0.000 0.656 143 V HN 0.232 nan 8.190 nan 0.000 0.451 144 I N 0.697 121.199 120.570 -0.113 0.000 2.226 144 I HA -0.213 3.956 4.170 -0.002 0.000 0.245 144 I C 2.654 178.652 176.117 -0.199 0.000 1.100 144 I CA 1.521 62.730 61.300 -0.152 0.000 1.374 144 I CB -0.599 37.344 38.000 -0.094 0.000 1.057 144 I HN 0.257 nan 8.210 nan 0.000 0.413 145 A N -0.070 122.665 122.820 -0.142 0.000 1.933 145 A HA -0.199 4.119 4.320 -0.002 0.000 0.218 145 A C 2.481 179.962 177.584 -0.171 0.000 1.175 145 A CA 2.155 54.116 52.037 -0.127 0.000 0.628 145 A CB -0.714 18.238 19.000 -0.080 0.000 0.814 145 A HN 0.387 nan 8.150 nan 0.000 0.444 146 S N -0.407 115.173 115.700 -0.200 0.000 2.368 146 S HA -0.074 4.395 4.470 -0.002 0.000 0.225 146 S C 2.088 176.323 174.600 -0.608 0.000 1.030 146 S CA 1.164 59.221 58.200 -0.238 0.000 0.999 146 S CB -0.676 62.485 63.200 -0.065 0.000 0.844 146 S HN 0.778 nan 8.310 nan 0.000 0.459 147 G N 1.321 109.478 108.800 -1.072 0.000 2.421 147 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.216 147 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.216 147 G C 1.241 175.829 174.900 -0.519 0.000 1.171 147 G CA 0.786 44.982 45.100 -1.507 0.000 0.775 147 G HN 0.533 nan 8.290 nan 0.000 0.543 148 E N 0.219 120.237 120.200 -0.303 0.000 2.077 148 E HA -0.103 4.246 4.350 -0.002 0.000 0.193 148 E C 2.550 179.116 176.600 -0.058 0.000 0.989 148 E CA 0.830 57.152 56.400 -0.129 0.000 0.800 148 E CB 0.002 29.642 29.700 -0.100 0.000 0.746 148 E HN 0.201 nan 8.360 nan 0.000 0.452 149 K N 0.288 120.646 120.400 -0.070 0.000 2.155 149 K HA -0.104 4.215 4.320 -0.002 0.000 0.203 149 K C 1.945 178.584 176.600 0.065 0.000 1.052 149 K CA 0.632 56.913 56.287 -0.010 0.000 0.948 149 K CB -0.350 32.136 32.500 -0.025 0.000 0.728 149 K HN 0.138 nan 8.250 nan 0.000 0.448 150 F N 1.821 121.728 119.950 -0.072 0.000 2.171 150 F HA -0.116 4.411 4.527 -0.001 0.000 0.300 150 F C 1.992 177.867 175.800 0.125 0.000 1.090 150 F CA 1.044 59.088 58.000 0.072 0.000 1.293 150 F CB -0.142 38.973 39.000 0.192 0.000 1.013 150 F HN -0.143 nan 8.300 nan 0.000 0.486 151 I N 0.259 121.010 120.570 0.303 0.000 2.252 151 I HA -0.265 3.904 4.170 -0.002 0.000 0.245 151 I C 2.485 178.709 176.117 0.178 0.000 1.102 151 I CA 1.657 63.114 61.300 0.261 0.000 1.385 151 I CB -0.612 37.480 38.000 0.153 0.000 1.064 151 I HN 0.228 nan 8.210 nan 0.000 0.414 152 E N 1.128 121.382 120.200 0.091 0.000 2.070 152 E HA -0.248 4.101 4.350 -0.002 0.000 0.197 152 E C 2.246 178.861 176.600 0.024 0.000 1.004 152 E CA 1.718 58.145 56.400 0.044 0.000 0.805 152 E CB -0.293 29.417 29.700 0.016 0.000 0.744 152 E HN 0.513 nan 8.360 nan 0.000 0.451 153 G N 0.017 108.821 108.800 0.006 0.000 2.402 153 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.216 153 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.216 153 G C 1.364 176.253 174.900 -0.019 0.000 1.162 153 G CA 0.563 45.642 45.100 -0.035 0.000 0.777 153 G HN 0.391 nan 8.290 nan 0.000 0.539 154 F N 1.273 121.131 119.950 -0.152 0.000 2.095 154 F HA -0.103 4.424 4.527 -0.001 0.000 0.298 154 F C 2.887 178.624 175.800 -0.104 0.000 1.104 154 F CA 1.863 59.826 58.000 -0.062 0.000 1.232 154 F CB 0.049 39.089 39.000 0.067 0.000 0.987 154 F HN 0.070 nan 8.300 nan 0.000 0.475 155 Q N 0.308 120.140 119.800 0.053 0.000 2.119 155 Q HA -0.245 4.094 4.340 -0.002 0.000 0.201 155 Q C 2.271 178.145 176.000 -0.211 0.000 0.972 155 Q CA 1.644 57.388 55.803 -0.098 0.000 0.847 155 Q CB -0.796 27.964 28.738 0.037 0.000 0.903 155 Q HN 0.630 nan 8.270 nan 0.000 0.433 156 Q N 0.142 119.851 119.800 -0.152 0.000 2.030 156 Q HA -0.177 4.162 4.340 -0.002 0.000 0.204 156 Q C 1.913 177.755 176.000 -0.264 0.000 0.986 156 Q CA 1.762 57.469 55.803 -0.159 0.000 0.843 156 Q CB -0.048 28.631 28.738 -0.099 0.000 0.904 156 Q HN 0.333 nan 8.270 nan 0.000 0.420 157 A N 1.118 123.723 122.820 -0.358 0.000 1.902 157 A HA -0.211 4.108 4.320 -0.002 0.000 0.217 157 A C 2.052 179.085 177.584 -0.919 0.000 1.181 157 A CA 1.719 53.455 52.037 -0.503 0.000 0.623 157 A CB -0.563 18.196 19.000 -0.401 0.000 0.818 157 A HN 0.414 nan 8.150 nan 0.000 0.443 158 K N -0.977 118.660 120.400 -1.272 0.000 2.057 158 K HA -0.094 4.224 4.320 -0.002 0.000 0.207 158 K C 1.715 177.997 176.600 -0.530 0.000 1.049 158 K CA 1.265 56.808 56.287 -1.239 0.000 0.931 158 K CB -0.209 31.737 32.500 -0.925 0.000 0.714 158 K HN 0.311 nan 8.250 nan 0.000 0.440 159 L N 0.776 121.780 121.223 -0.365 0.000 2.376 159 L HA 0.055 4.394 4.340 -0.002 0.000 0.219 159 L C 1.786 178.552 176.870 -0.173 0.000 1.133 159 L CA 1.415 56.133 54.840 -0.204 0.000 0.816 159 L CB -0.650 41.323 42.059 -0.143 0.000 0.933 159 L HN 0.227 nan 8.230 nan 0.000 0.449 160 A N -1.672 121.021 122.820 -0.213 0.000 2.251 160 A HA 0.016 4.334 4.320 -0.002 0.000 0.209 160 A C 0.515 178.026 177.584 -0.121 0.000 1.187 160 A CA 0.061 52.010 52.037 -0.147 0.000 0.823 160 A CB -0.371 18.546 19.000 -0.138 0.000 0.846 160 A HN 0.369 nan 8.150 nan 0.000 0.486 161 D N -0.033 120.279 120.400 -0.147 0.000 2.412 161 D HA 0.320 4.959 4.640 -0.002 0.000 0.224 161 D C -1.696 174.581 176.300 -0.038 0.000 1.093 161 D CA -2.282 51.680 54.000 -0.064 0.000 0.850 161 D CB 1.441 42.241 40.800 -0.000 0.000 1.046 161 D HN -0.013 nan 8.370 nan 0.000 0.507 162 P HA -0.031 nan 4.420 nan 0.000 0.219 162 P C 1.200 178.494 177.300 -0.009 0.000 1.146 162 P CA 0.645 63.732 63.100 -0.020 0.000 0.808 162 P CB 0.226 31.915 31.700 -0.018 0.000 0.779 163 G N -0.521 108.281 108.800 0.003 0.000 2.920 163 G HA2 0.192 4.151 3.960 -0.002 0.000 0.208 163 G HA3 0.192 4.151 3.960 -0.002 0.000 0.208 163 G C 0.626 175.540 174.900 0.022 0.000 1.159 163 G CA 0.229 45.335 45.100 0.009 0.000 0.784 163 G HN 0.464 nan 8.290 nan 0.000 0.535 164 A N 0.800 123.638 122.820 0.030 0.000 2.440 164 A HA 0.583 4.902 4.320 -0.002 0.000 0.251 164 A C 0.862 178.458 177.584 0.020 0.000 1.089 164 A CA 0.440 52.502 52.037 0.042 0.000 0.779 164 A CB 0.216 19.227 19.000 0.018 0.000 1.022 164 A HN 0.438 nan 8.150 nan 0.000 0.492 168 R N 0.625 121.156 120.500 0.051 0.000 2.397 168 R HA 0.410 4.749 4.340 -0.002 0.000 0.241 168 R C 0.601 176.935 176.300 0.057 0.000 0.914 168 R CA -0.146 55.977 56.100 0.039 0.000 1.071 168 R CB 0.629 30.930 30.300 0.001 0.000 1.116 168 R HN 0.440 nan 8.270 nan 0.000 0.524 169 A N 1.966 124.827 122.820 0.069 0.000 2.566 169 A HA 0.336 4.654 4.320 -0.002 0.000 0.245 169 A C 0.530 178.177 177.584 0.107 0.000 1.056 169 A CA 0.008 52.088 52.037 0.072 0.000 0.757 169 A CB 0.017 19.056 19.000 0.067 0.000 0.979 169 A HN 0.376 nan 8.150 nan 0.000 0.508 170 A N 5.260 128.137 122.820 0.095 0.000 2.477 170 A HA 0.532 4.851 4.320 -0.002 0.000 0.246 170 A C -1.666 175.985 177.584 0.112 0.000 1.078 170 A CA -0.972 51.140 52.037 0.124 0.000 0.770 170 A CB -0.387 18.667 19.000 0.089 0.000 1.011 170 A HN 0.751 nan 8.150 nan 0.000 0.494 171 P HA 0.423 nan 4.420 nan 0.000 0.275 171 P C -0.333 176.985 177.300 0.030 0.000 1.228 171 P CA 0.008 63.147 63.100 0.065 0.000 0.786 171 P CB 1.267 32.987 31.700 0.033 0.000 0.927 172 A N 3.244 126.062 122.820 -0.002 0.000 2.269 172 A HA 0.560 4.879 4.320 -0.002 0.000 0.327 172 A C 0.292 177.827 177.584 -0.081 0.000 1.112 172 A CA -1.028 50.993 52.037 -0.025 0.000 0.865 172 A CB 0.333 19.324 19.000 -0.016 0.000 1.227 172 A HN 0.528 nan 8.150 nan 0.000 0.498 173 I N 1.844 122.362 120.570 -0.087 0.000 2.406 173 I HA 0.042 4.211 4.170 -0.002 0.000 0.293 173 I C 0.889 176.925 176.117 -0.135 0.000 1.101 173 I CA 0.030 61.253 61.300 -0.128 0.000 1.334 173 I CB 0.827 38.767 38.000 -0.102 0.000 1.421 173 I HN 0.660 nan 8.210 nan 0.000 0.513 174 S N 4.509 120.065 115.700 -0.241 0.000 2.436 174 S HA 0.064 4.532 4.470 -0.002 0.000 0.228 174 S C 0.560 175.115 174.600 -0.076 0.000 1.014 174 S CA 0.380 58.475 58.200 -0.175 0.000 0.950 174 S CB 0.229 63.233 63.200 -0.326 0.000 0.784 174 S HN 0.466 nan 8.310 nan 0.000 0.504 175 V N 2.103 121.954 119.914 -0.104 0.000 2.569 175 V HA 0.459 4.578 4.120 -0.002 0.000 0.301 175 V C -1.250 174.833 176.094 -0.017 0.000 1.044 175 V CA -0.683 61.619 62.300 0.002 0.000 0.874 175 V CB 1.658 33.540 31.823 0.099 0.000 1.002 175 V HN 0.078 nan 8.190 nan 0.000 0.424 176 I N 5.631 126.188 120.570 -0.022 0.000 2.337 176 I HA 0.407 4.576 4.170 -0.002 0.000 0.285 176 I C 0.075 176.140 176.117 -0.086 0.000 1.041 176 I CA 0.034 61.307 61.300 -0.045 0.000 1.199 176 I CB 1.177 39.145 38.000 -0.052 0.000 1.370 176 I HN 0.443 nan 8.210 nan 0.000 0.470 177 I N 8.769 129.294 120.570 -0.075 0.000 2.436 177 I HA 0.200 4.369 4.170 -0.002 0.000 0.289 177 I C -2.005 173.914 176.117 -0.330 0.000 1.083 177 I CA -1.649 59.549 61.300 -0.171 0.000 1.372 177 I CB 0.217 38.217 38.000 -0.001 0.000 1.408 177 I HN 0.247 nan 8.210 nan 0.000 0.516 178 P HA 0.023 nan 4.420 nan 0.000 0.266 178 P C -0.786 176.324 177.300 -0.317 0.000 1.195 178 P CA 0.083 62.861 63.100 -0.537 0.000 0.768 178 P CB 0.462 31.700 31.700 -0.770 0.000 0.838 179 E N 1.369 121.499 120.200 -0.116 0.000 2.113 179 E HA 0.474 4.823 4.350 -0.002 0.000 0.273 179 E C -0.262 176.348 176.600 0.018 0.000 0.924 179 E CA -0.311 56.080 56.400 -0.014 0.000 0.764 179 E CB 0.971 30.674 29.700 0.006 0.000 1.104 179 E HN 0.488 nan 8.360 nan 0.000 0.406 180 S N 1.573 117.319 115.700 0.076 0.000 2.636 180 S HA 0.111 4.580 4.470 -0.002 0.000 0.266 180 S C 0.263 174.936 174.600 0.121 0.000 1.147 180 S CA -0.824 57.431 58.200 0.091 0.000 0.815 180 S CB 1.308 64.574 63.200 0.110 0.000 1.119 180 S HN 0.461 nan 8.310 nan 0.000 0.470 181 E N 0.055 120.319 120.200 0.106 0.000 2.482 181 E HA 0.072 4.421 4.350 -0.002 0.000 0.196 181 E C 1.356 178.040 176.600 0.140 0.000 1.047 181 E CA 1.598 58.069 56.400 0.117 0.000 0.869 181 E CB -0.066 29.689 29.700 0.091 0.000 0.836 181 E HN 0.756 nan 8.360 nan 0.000 0.520 182 T N -2.700 111.943 114.554 0.148 0.000 2.959 182 T HA 0.154 4.503 4.350 -0.002 0.000 0.254 182 T C 0.171 174.954 174.700 0.138 0.000 1.003 182 T CA -0.530 61.647 62.100 0.129 0.000 0.950 182 T CB -0.182 68.746 68.868 0.099 0.000 1.090 182 T HN 0.043 nan 8.240 nan 0.000 0.503 183 F N 3.623 123.618 119.950 0.075 0.000 2.411 183 F HA 0.523 5.049 4.527 -0.002 0.000 0.350 183 F C -0.422 175.433 175.800 0.093 0.000 1.114 183 F CA -1.664 56.379 58.000 0.072 0.000 1.135 183 F CB 0.617 39.653 39.000 0.060 0.000 1.120 183 F HN -0.091 nan 8.300 nan 0.000 0.495 184 N N 4.802 123.434 118.700 -0.113 0.000 2.400 184 N HA 0.037 4.776 4.740 -0.002 0.000 0.267 184 N C -0.937 174.746 175.510 0.289 0.000 1.208 184 N CA 0.068 53.152 53.050 0.057 0.000 0.951 184 N CB -0.100 38.324 38.487 -0.105 0.000 1.227 184 N HN 0.438 nan 8.380 nan 0.000 0.488 185 N N 0.832 119.734 118.700 0.337 0.000 2.491 185 N HA 0.114 4.853 4.740 -0.002 0.000 0.274 185 N C 0.579 176.215 175.510 0.210 0.000 1.023 185 N CA -0.427 52.815 53.050 0.320 0.000 0.902 185 N CB 0.874 39.531 38.487 0.284 0.000 1.267 185 N HN 0.383 nan 8.380 nan 0.000 0.503 186 T N 0.778 115.442 114.554 0.183 0.000 3.072 186 T HA 0.038 4.387 4.350 -0.002 0.000 0.266 186 T C 1.416 176.222 174.700 0.178 0.000 1.127 186 T CA 0.711 62.910 62.100 0.166 0.000 1.107 186 T CB -0.088 68.894 68.868 0.190 0.000 0.910 186 T HN 0.479 nan 8.240 nan 0.000 0.513 187 L N -0.010 121.313 121.223 0.167 0.000 2.667 187 L HA 0.493 4.832 4.340 -0.002 0.000 0.232 187 L C 0.119 177.095 176.870 0.176 0.000 1.138 187 L CA -0.209 54.699 54.840 0.113 0.000 0.921 187 L CB 0.167 42.281 42.059 0.093 0.000 1.180 187 L HN 0.190 nan 8.230 nan 0.000 0.487 188 D N -1.123 119.391 120.400 0.190 0.000 2.599 188 D HA 0.288 4.926 4.640 -0.002 0.000 0.252 188 D C -0.902 175.505 176.300 0.180 0.000 1.232 188 D CA -0.486 53.618 54.000 0.173 0.000 0.819 188 D CB 1.292 42.159 40.800 0.113 0.000 1.401 188 D HN 0.133 nan 8.370 nan 0.000 0.429 189 H N -0.984 118.186 119.070 0.167 0.000 2.615 189 H HA 0.800 5.355 4.556 -0.002 0.000 0.346 189 H C 0.677 176.141 175.328 0.228 0.000 1.200 189 H CA -0.350 55.834 56.048 0.226 0.000 1.264 189 H CB 2.162 32.097 29.762 0.288 0.000 1.699 189 H HN 0.501 nan 8.280 nan 0.000 0.567 190 G N -0.256 108.726 108.800 0.303 0.000 3.990 190 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.213 190 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.213 190 G C 0.810 175.857 174.900 0.244 0.000 0.849 190 G CA 0.223 45.452 45.100 0.215 0.000 0.857 190 G HN 0.928 nan 8.290 nan 0.000 0.484 191 V N -1.649 118.449 119.914 0.305 0.000 3.506 191 V HA 0.325 4.444 4.120 -0.002 0.000 0.263 191 V C 1.338 177.586 176.094 0.257 0.000 1.203 191 V CA 0.334 62.823 62.300 0.316 0.000 1.133 191 V CB -0.233 31.825 31.823 0.391 0.000 0.802 191 V HN 0.491 nan 8.190 nan 0.000 0.459 192 c N 2.772 121.420 118.600 0.081 0.000 2.345 192 c HA 0.372 4.941 4.570 -0.002 0.000 0.349 192 c C 2.104 176.090 174.090 -0.174 0.000 1.130 192 c CA 0.654 56.757 56.329 -0.377 0.000 1.574 192 c CB -1.282 40.919 42.510 -0.515 0.000 2.108 192 c HN 0.681 nan 8.230 nan 0.000 0.516 193 T N 3.128 117.583 114.554 -0.164 0.000 2.635 193 T HA -0.252 4.096 4.350 -0.002 0.000 0.267 193 T C 1.888 176.543 174.700 -0.075 0.000 1.040 193 T CA 2.073 64.157 62.100 -0.028 0.000 1.156 193 T CB -0.141 68.773 68.868 0.076 0.000 0.863 193 T HN 0.850 nan 8.240 nan 0.000 0.430 194 K N 0.029 120.332 120.400 -0.162 0.000 2.097 194 K HA -0.089 4.229 4.320 -0.002 0.000 0.206 194 K C 2.073 178.622 176.600 -0.085 0.000 1.049 194 K CA 1.149 57.362 56.287 -0.123 0.000 0.933 194 K CB -0.343 32.064 32.500 -0.156 0.000 0.717 194 K HN 0.300 nan 8.250 nan 0.000 0.442 195 F N 2.207 122.031 119.950 -0.210 0.000 2.146 195 F HA -0.121 4.405 4.527 -0.002 0.000 0.298 195 F C 1.908 177.642 175.800 -0.109 0.000 1.096 195 F CA 1.452 59.350 58.000 -0.171 0.000 1.275 195 F CB -0.015 38.878 39.000 -0.177 0.000 1.008 195 F HN 0.068 nan 8.300 nan 0.000 0.480 196 E N 0.398 120.554 120.200 -0.074 0.000 2.265 196 E HA -0.131 4.218 4.350 -0.002 0.000 0.196 196 E C 2.184 178.682 176.600 -0.170 0.000 0.996 196 E CA 0.986 57.326 56.400 -0.099 0.000 0.832 196 E CB -0.614 29.135 29.700 0.081 0.000 0.756 196 E HN 0.494 nan 8.360 nan 0.000 0.491 197 A N 0.941 123.668 122.820 -0.156 0.000 2.208 197 A HA 0.017 4.336 4.320 -0.002 0.000 0.209 197 A C 1.475 178.948 177.584 -0.185 0.000 1.161 197 A CA 0.055 52.013 52.037 -0.132 0.000 0.782 197 A CB 0.030 18.979 19.000 -0.085 0.000 0.816 197 A HN 0.089 nan 8.150 nan 0.000 0.477 198 S N -0.146 115.371 115.700 -0.304 0.000 2.549 198 S HA 0.138 4.607 4.470 -0.002 0.000 0.286 198 S C 0.767 175.208 174.600 -0.265 0.000 1.314 198 S CA -0.077 57.939 58.200 -0.306 0.000 1.062 198 S CB 0.392 63.313 63.200 -0.465 0.000 0.865 198 S HN 0.570 nan 8.310 nan 0.000 0.498 199 Q N 3.394 123.086 119.800 -0.179 0.000 2.217 199 Q HA 0.156 4.495 4.340 -0.002 0.000 0.217 199 Q C 1.412 177.340 176.000 -0.119 0.000 0.844 199 Q CA -0.288 55.433 55.803 -0.136 0.000 0.957 199 Q CB 0.090 28.773 28.738 -0.092 0.000 1.127 199 Q HN 0.713 nan 8.270 nan 0.000 0.503 200 L N 1.141 122.285 121.223 -0.131 0.000 2.012 200 L HA -0.108 4.231 4.340 -0.002 0.000 0.210 200 L C 1.998 178.821 176.870 -0.078 0.000 1.073 200 L CA 2.459 57.240 54.840 -0.099 0.000 0.748 200 L CB -0.849 41.162 42.059 -0.079 0.000 0.891 200 L HN 0.231 nan 8.230 nan 0.000 0.431 201 G N -1.128 107.619 108.800 -0.087 0.000 2.459 201 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.217 201 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.217 201 G C 1.279 176.174 174.900 -0.009 0.000 1.183 201 G CA 0.902 45.984 45.100 -0.030 0.000 0.776 201 G HN 0.445 nan 8.290 nan 0.000 0.552 202 D N 0.653 121.036 120.400 -0.029 0.000 2.123 202 D HA -0.069 4.570 4.640 -0.002 0.000 0.196 202 D C 2.463 178.761 176.300 -0.003 0.000 0.992 202 D CA 1.082 55.082 54.000 -0.000 0.000 0.833 202 D CB -0.254 40.541 40.800 -0.009 0.000 0.954 202 D HN 0.500 nan 8.370 nan 0.000 0.455 203 E N 0.091 120.272 120.200 -0.032 0.000 2.072 203 E HA -0.102 4.247 4.350 -0.002 0.000 0.191 203 E C 2.312 178.892 176.600 -0.033 0.000 0.985 203 E CA 0.546 56.925 56.400 -0.035 0.000 0.801 203 E CB 0.087 29.754 29.700 -0.055 0.000 0.750 203 E HN 0.052 nan 8.360 nan 0.000 0.452 204 V N 1.353 121.228 119.914 -0.065 0.000 2.343 204 V HA -0.290 3.829 4.120 -0.002 0.000 0.247 204 V C 2.294 178.409 176.094 0.034 0.000 1.051 204 V CA 1.896 64.142 62.300 -0.090 0.000 1.036 204 V CB -0.720 30.950 31.823 -0.255 0.000 0.654 204 V HN 0.340 nan 8.190 nan 0.000 0.451 205 A N -0.062 122.796 122.820 0.062 0.000 1.902 205 A HA -0.103 4.216 4.320 -0.002 0.000 0.217 205 A C 2.433 180.105 177.584 0.148 0.000 1.181 205 A CA 2.060 54.176 52.037 0.131 0.000 0.623 205 A CB -0.802 18.261 19.000 0.104 0.000 0.818 205 A HN 0.568 nan 8.150 nan 0.000 0.443 206 A N 0.113 122.982 122.820 0.081 0.000 1.902 206 A HA -0.213 4.106 4.320 -0.002 0.000 0.217 206 A C 1.964 179.578 177.584 0.050 0.000 1.181 206 A CA 2.027 54.095 52.037 0.051 0.000 0.623 206 A CB -0.687 18.327 19.000 0.023 0.000 0.818 206 A HN 0.529 nan 8.150 nan 0.000 0.443 207 N N -1.099 117.639 118.700 0.064 0.000 2.084 207 N HA -0.133 4.606 4.740 -0.002 0.000 0.190 207 N C 1.371 176.957 175.510 0.126 0.000 1.030 207 N CA 1.629 54.720 53.050 0.068 0.000 0.849 207 N CB -0.524 37.995 38.487 0.054 0.000 1.012 207 N HN 0.512 nan 8.380 nan 0.000 0.423 208 F N 1.352 121.345 119.950 0.073 0.000 2.206 208 F HA -0.067 4.459 4.527 -0.002 0.000 0.298 208 F C 2.171 178.112 175.800 0.235 0.000 1.090 208 F CA 1.101 59.200 58.000 0.165 0.000 1.323 208 F CB -0.693 38.425 39.000 0.195 0.000 1.028 208 F HN -0.064 nan 8.300 nan 0.000 0.492 209 T N 0.674 115.294 114.554 0.110 0.000 2.699 209 T HA -0.250 4.099 4.350 -0.002 0.000 0.268 209 T C 2.205 176.687 174.700 -0.364 0.000 1.036 209 T CA 1.591 63.561 62.100 -0.217 0.000 1.147 209 T CB -0.866 67.955 68.868 -0.080 0.000 0.862 209 T HN 0.371 nan 8.240 nan 0.000 0.446 210 A N 0.814 123.531 122.820 -0.172 0.000 2.024 210 A HA 0.016 4.335 4.320 -0.002 0.000 0.220 210 A C 2.270 179.759 177.584 -0.158 0.000 1.164 210 A CA 1.107 53.057 52.037 -0.146 0.000 0.643 210 A CB -0.725 18.234 19.000 -0.069 0.000 0.806 210 A HN 0.504 nan 8.150 nan 0.000 0.451 211 L N -1.810 119.306 121.223 -0.179 0.000 2.072 211 L HA -0.075 4.263 4.340 -0.002 0.000 0.205 211 L C 2.446 179.236 176.870 -0.133 0.000 1.079 211 L CA 1.732 56.481 54.840 -0.151 0.000 0.752 211 L CB -0.403 41.553 42.059 -0.172 0.000 0.906 211 L HN 0.720 nan 8.230 nan 0.000 0.436 212 F N -1.738 118.009 119.950 -0.338 0.000 2.694 212 F HA 0.430 4.956 4.527 -0.002 0.000 0.292 212 F C 2.221 177.948 175.800 -0.123 0.000 1.121 212 F CA 0.275 58.132 58.000 -0.239 0.000 1.352 212 F CB -0.558 38.252 39.000 -0.315 0.000 1.107 212 F HN -0.145 nan 8.300 nan 0.000 0.597 213 A N 1.627 123.969 122.820 -0.797 0.000 1.898 213 A HA 0.070 4.389 4.320 -0.002 0.000 0.216 213 A C -0.132 177.334 177.584 -0.196 0.000 1.181 213 A CA 1.323 53.027 52.037 -0.555 0.000 0.620 213 A CB -2.015 16.645 19.000 -0.566 0.000 0.819 213 A HN 0.336 nan 8.150 nan 0.000 0.442 214 P HA -0.191 nan 4.420 nan 0.000 0.216 214 P C 0.567 177.853 177.300 -0.022 0.000 1.157 214 P CA 1.732 64.790 63.100 -0.069 0.000 0.880 214 P CB -0.114 31.549 31.700 -0.061 0.000 0.791 215 D N -1.263 119.137 120.400 0.000 0.000 2.178 215 D HA -0.106 4.533 4.640 -0.002 0.000 0.201 215 D C 1.900 178.240 176.300 0.066 0.000 0.980 215 D CA 0.909 54.931 54.000 0.037 0.000 0.842 215 D CB -0.562 40.271 40.800 0.056 0.000 0.948 215 D HN 0.203 nan 8.370 nan 0.000 0.472 216 I N -0.064 120.554 120.570 0.080 0.000 2.353 216 I HA -0.160 4.008 4.170 -0.002 0.000 0.248 216 I C 2.477 178.670 176.117 0.127 0.000 1.119 216 I CA 0.473 61.861 61.300 0.147 0.000 1.417 216 I CB -0.140 37.982 38.000 0.203 0.000 1.078 216 I HN -0.097 nan 8.210 nan 0.000 0.421 217 R N 1.605 122.142 120.500 0.061 0.000 2.080 217 R HA -0.201 4.138 4.340 -0.002 0.000 0.236 217 R C 2.420 178.734 176.300 0.023 0.000 1.137 217 R CA 1.938 58.060 56.100 0.037 0.000 0.943 217 R CB -0.410 29.886 30.300 -0.006 0.000 0.846 217 R HN 0.339 nan 8.270 nan 0.000 0.431 218 A N 0.872 123.703 122.820 0.018 0.000 1.873 218 A HA -0.259 4.059 4.320 -0.002 0.000 0.218 218 A C 2.255 179.852 177.584 0.022 0.000 1.193 218 A CA 1.888 53.931 52.037 0.010 0.000 0.629 218 A CB -0.749 18.259 19.000 0.014 0.000 0.826 218 A HN 0.480 nan 8.150 nan 0.000 0.447 219 R N -0.602 119.939 120.500 0.068 0.000 2.092 219 R HA -0.058 4.281 4.340 -0.002 0.000 0.231 219 R C 2.274 178.630 176.300 0.093 0.000 1.119 219 R CA 1.407 57.584 56.100 0.128 0.000 0.970 219 R CB -0.382 30.012 30.300 0.156 0.000 0.864 219 R HN 0.454 nan 8.270 nan 0.000 0.440 220 A N 0.894 123.707 122.820 -0.011 0.000 1.898 220 A HA -0.141 4.177 4.320 -0.002 0.000 0.216 220 A C 1.874 179.245 177.584 -0.355 0.000 1.181 220 A CA 1.427 53.267 52.037 -0.328 0.000 0.620 220 A CB -0.364 18.644 19.000 0.014 0.000 0.819 220 A HN 0.481 nan 8.150 nan 0.000 0.442 221 E N -0.330 119.777 120.200 -0.154 0.000 2.110 221 E HA -0.213 4.136 4.350 -0.002 0.000 0.193 221 E C 2.037 178.533 176.600 -0.174 0.000 0.988 221 E CA 1.315 57.627 56.400 -0.147 0.000 0.804 221 E CB -0.136 29.512 29.700 -0.086 0.000 0.745 221 E HN 0.699 nan 8.360 nan 0.000 0.458 222 K N 0.549 120.861 120.400 -0.147 0.000 2.103 222 K HA -0.203 4.116 4.320 -0.002 0.000 0.207 222 K C 1.249 177.627 176.600 -0.369 0.000 1.048 222 K CA 1.578 57.737 56.287 -0.213 0.000 0.930 222 K CB -0.056 32.341 32.500 -0.171 0.000 0.716 222 K HN 0.212 nan 8.250 nan 0.000 0.444 223 H N -0.775 118.073 119.070 -0.369 0.000 2.539 223 H HA 0.242 4.797 4.556 -0.002 0.000 0.269 223 H C -0.271 174.817 175.328 -0.400 0.000 0.980 223 H CA 0.389 56.199 56.048 -0.397 0.000 1.152 223 H CB 0.462 29.861 29.762 -0.604 0.000 1.407 223 H HN 0.032 nan 8.280 nan 0.000 0.564 224 L N 2.199 123.228 121.223 -0.323 0.000 2.625 224 L HA 0.286 4.624 4.340 -0.002 0.000 0.255 224 L C -2.546 174.162 176.870 -0.271 0.000 1.493 224 L CA -1.775 52.870 54.840 -0.325 0.000 0.796 224 L CB 1.169 43.052 42.059 -0.293 0.000 1.064 224 L HN -0.069 nan 8.230 nan 0.000 0.516 225 P HA 0.050 nan 4.420 nan 0.000 0.264 225 P C 0.971 178.159 177.300 -0.187 0.000 1.183 225 P CA 1.266 64.252 63.100 -0.190 0.000 0.763 225 P CB 1.348 32.946 31.700 -0.170 0.000 0.807 226 G N 1.375 110.093 108.800 -0.137 0.000 2.308 226 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.221 226 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.221 226 G C -0.053 174.789 174.900 -0.097 0.000 1.032 226 G CA -0.053 44.978 45.100 -0.115 0.000 0.623 226 G HN 0.557 nan 8.290 nan 0.000 0.506 227 V N 2.214 122.059 119.914 -0.115 0.000 2.546 227 V HA 0.600 4.719 4.120 -0.002 0.000 0.284 227 V C 0.555 176.613 176.094 -0.060 0.000 1.050 227 V CA 0.473 62.725 62.300 -0.080 0.000 0.981 227 V CB 1.528 33.299 31.823 -0.086 0.000 0.990 227 V HN 0.322 nan 8.190 nan 0.000 0.474 228 T N 6.665 121.199 114.554 -0.034 0.000 2.797 228 T HA 0.696 5.045 4.350 -0.002 0.000 0.279 228 T C -0.455 174.241 174.700 -0.007 0.000 0.991 228 T CA -0.270 61.815 62.100 -0.025 0.000 0.979 228 T CB 0.919 69.775 68.868 -0.021 0.000 0.943 228 T HN 0.356 nan 8.240 nan 0.000 0.444 229 L N 2.521 123.742 121.223 -0.003 0.000 2.341 229 L HA 0.680 5.019 4.340 -0.002 0.000 0.267 229 L C 0.854 177.729 176.870 0.007 0.000 1.009 229 L CA -1.081 53.768 54.840 0.015 0.000 0.819 229 L CB 2.257 44.336 42.059 0.033 0.000 1.323 229 L HN 0.686 nan 8.230 nan 0.000 0.425 230 T N -4.191 110.372 114.554 0.014 0.000 2.923 230 T HA 0.236 4.585 4.350 -0.002 0.000 0.281 230 T C 0.455 175.150 174.700 -0.009 0.000 0.995 230 T CA -0.718 61.383 62.100 0.001 0.000 0.985 230 T CB 1.433 70.306 68.868 0.009 0.000 1.114 230 T HN 0.459 nan 8.240 nan 0.000 0.548 231 D N 0.043 120.421 120.400 -0.036 0.000 2.123 231 D HA -0.085 4.554 4.640 -0.002 0.000 0.196 231 D C 1.887 178.159 176.300 -0.046 0.000 0.992 231 D CA 1.245 55.197 54.000 -0.079 0.000 0.833 231 D CB -0.201 40.535 40.800 -0.106 0.000 0.954 231 D HN 0.735 nan 8.370 nan 0.000 0.455 232 E N 0.762 120.962 120.200 0.000 0.000 2.110 232 E HA -0.134 4.215 4.350 -0.002 0.000 0.193 232 E C 1.336 177.983 176.600 0.077 0.000 0.988 232 E CA 1.051 57.479 56.400 0.047 0.000 0.804 232 E CB -0.106 29.630 29.700 0.060 0.000 0.745 232 E HN 0.179 nan 8.360 nan 0.000 0.458 233 D N -0.601 119.840 120.400 0.068 0.000 2.178 233 D HA -0.120 4.519 4.640 -0.002 0.000 0.201 233 D C 1.956 178.315 176.300 0.099 0.000 0.980 233 D CA 0.762 54.818 54.000 0.094 0.000 0.842 233 D CB -0.168 40.684 40.800 0.087 0.000 0.948 233 D HN 0.106 nan 8.370 nan 0.000 0.472 234 V N 0.787 120.740 119.914 0.066 0.000 2.295 234 V HA -0.212 3.907 4.120 -0.002 0.000 0.246 234 V C 2.667 178.770 176.094 0.015 0.000 1.049 234 V CA 1.082 63.421 62.300 0.065 0.000 1.024 234 V CB -0.399 31.420 31.823 -0.007 0.000 0.648 234 V HN 0.066 nan 8.190 nan 0.000 0.447 235 V N -0.357 119.585 119.914 0.047 0.000 2.407 235 V HA -0.239 3.880 4.120 -0.002 0.000 0.248 235 V C 2.542 178.733 176.094 0.161 0.000 1.055 235 V CA 2.207 64.604 62.300 0.162 0.000 1.049 235 V CB -0.727 31.229 31.823 0.222 0.000 0.662 235 V HN 0.541 nan 8.190 nan 0.000 0.455 236 S N 0.179 115.954 115.700 0.126 0.000 2.370 236 S HA -0.132 4.337 4.470 -0.002 0.000 0.226 236 S C 1.886 176.369 174.600 -0.195 0.000 1.033 236 S CA 1.579 59.798 58.200 0.031 0.000 1.011 236 S CB -0.361 62.931 63.200 0.153 0.000 0.852 236 S HN 0.492 nan 8.310 nan 0.000 0.457 237 L N 0.597 121.802 121.223 -0.030 0.000 2.141 237 L HA -0.042 4.297 4.340 -0.002 0.000 0.209 237 L C 2.432 179.302 176.870 0.001 0.000 1.094 237 L CA 0.933 55.813 54.840 0.066 0.000 0.763 237 L CB -0.463 41.867 42.059 0.450 0.000 0.908 237 L HN 0.348 nan 8.230 nan 0.000 0.437 238 M N -0.772 118.668 119.600 -0.267 0.000 2.156 238 M HA -0.150 4.329 4.480 -0.002 0.000 0.264 238 M C 1.705 177.825 176.300 -0.301 0.000 1.067 238 M CA 1.296 56.259 55.300 -0.562 0.000 1.131 238 M CB -0.458 31.505 32.600 -1.063 0.000 1.368 238 M HN 0.138 nan 8.290 nan 0.000 0.416 239 D N 0.565 120.919 120.400 -0.076 0.000 2.133 239 D HA -0.164 4.475 4.640 -0.002 0.000 0.195 239 D C 1.941 178.160 176.300 -0.135 0.000 0.997 239 D CA 1.277 55.343 54.000 0.109 0.000 0.840 239 D CB -0.193 40.769 40.800 0.269 0.000 0.947 239 D HN 0.252 nan 8.370 nan 0.000 0.452 240 M N 0.453 119.814 119.600 -0.398 0.000 2.213 240 M HA -0.130 4.349 4.480 -0.002 0.000 0.263 240 M C 2.504 178.568 176.300 -0.394 0.000 1.062 240 M CA 0.551 55.512 55.300 -0.566 0.000 1.105 240 M CB -1.171 30.624 32.600 -1.342 0.000 1.385 240 M HN 0.245 nan 8.290 nan 0.000 0.417 241 c N 0.754 119.201 118.600 -0.255 0.000 2.393 241 c HA -0.219 4.350 4.570 -0.002 0.000 0.276 241 c C 3.199 176.864 174.090 -0.708 0.000 1.215 241 c CA 2.224 58.401 56.329 -0.254 0.000 1.743 241 c CB -1.050 41.406 42.510 -0.089 0.000 2.044 241 c HN 0.711 nan 8.230 nan 0.000 0.464 242 S N 0.146 115.195 115.700 -1.086 0.000 2.355 242 S HA -0.087 4.382 4.470 -0.002 0.000 0.222 242 S C 1.699 175.998 174.600 -0.501 0.000 1.031 242 S CA 1.626 59.114 58.200 -1.187 0.000 0.993 242 S CB -1.098 61.512 63.200 -0.983 0.000 0.859 242 S HN 0.563 nan 8.310 nan 0.000 0.453 243 F N 2.645 122.456 119.950 -0.231 0.000 2.134 243 F HA 0.003 4.528 4.527 -0.002 0.000 0.299 243 F C 2.453 178.225 175.800 -0.046 0.000 1.097 243 F CA 1.311 59.268 58.000 -0.071 0.000 1.264 243 F CB -0.914 38.070 39.000 -0.027 0.000 1.001 243 F HN 0.271 nan 8.300 nan 0.000 0.479 244 D N -0.794 119.668 120.400 0.103 0.000 2.144 244 D HA -0.133 4.506 4.640 -0.002 0.000 0.200 244 D C 2.089 178.426 176.300 0.063 0.000 0.978 244 D CA 1.673 55.752 54.000 0.132 0.000 0.833 244 D CB -0.154 40.777 40.800 0.218 0.000 0.961 244 D HN 0.101 nan 8.370 nan 0.000 0.470 245 T N -0.477 114.050 114.554 -0.044 0.000 2.746 245 T HA -0.138 4.211 4.350 -0.002 0.000 0.267 245 T C 1.969 176.608 174.700 -0.101 0.000 1.039 245 T CA 1.669 63.734 62.100 -0.058 0.000 1.142 245 T CB -0.328 68.496 68.868 -0.073 0.000 0.866 245 T HN 0.235 nan 8.240 nan 0.000 0.444 246 V N -0.525 119.324 119.914 -0.108 0.000 3.380 246 V HA 0.429 4.547 4.120 -0.002 0.000 0.268 246 V C 2.029 178.104 176.094 -0.031 0.000 1.168 246 V CA 0.991 63.208 62.300 -0.137 0.000 1.156 246 V CB -0.945 30.861 31.823 -0.029 0.000 0.785 246 V HN 0.397 nan 8.190 nan 0.000 0.487 247 A N 1.727 124.563 122.820 0.027 0.000 2.108 247 A HA 0.210 4.529 4.320 -0.002 0.000 0.206 247 A C 2.342 179.982 177.584 0.094 0.000 1.212 247 A CA 0.566 52.654 52.037 0.084 0.000 0.843 247 A CB -0.193 18.940 19.000 0.222 0.000 0.902 247 A HN 0.633 nan 8.150 nan 0.000 0.477 248 R N 0.403 120.947 120.500 0.074 0.000 2.193 248 R HA 0.013 4.352 4.340 -0.002 0.000 0.213 248 R C 0.350 176.684 176.300 0.057 0.000 1.055 248 R CA 1.492 57.638 56.100 0.076 0.000 0.995 248 R CB -0.615 29.739 30.300 0.090 0.000 0.893 248 R HN 0.409 nan 8.270 nan 0.000 0.459 249 T N -2.206 112.374 114.554 0.044 0.000 2.906 249 T HA 0.235 4.584 4.350 -0.002 0.000 0.295 249 T C 0.803 175.547 174.700 0.072 0.000 1.061 249 T CA -0.397 61.734 62.100 0.051 0.000 1.000 249 T CB 1.966 70.860 68.868 0.042 0.000 1.103 249 T HN 0.104 nan 8.240 nan 0.000 0.486 250 S N 0.356 116.110 115.700 0.091 0.000 2.442 250 S HA -0.128 4.340 4.470 -0.002 0.000 0.236 250 S C 0.969 175.698 174.600 0.216 0.000 1.007 250 S CA 1.338 59.615 58.200 0.129 0.000 0.965 250 S CB -0.654 62.605 63.200 0.100 0.000 0.773 250 S HN 0.909 nan 8.310 nan 0.000 0.504 251 D N -0.110 120.409 120.400 0.197 0.000 2.503 251 D HA 0.440 5.079 4.640 -0.002 0.000 0.218 251 D C 0.671 177.071 176.300 0.167 0.000 1.183 251 D CA 0.213 54.392 54.000 0.299 0.000 0.827 251 D CB -0.300 40.627 40.800 0.210 0.000 1.034 251 D HN 0.570 nan 8.370 nan 0.000 0.510 252 A N 0.884 123.661 122.820 -0.071 0.000 2.745 252 A HA -0.212 4.106 4.320 -0.002 0.000 0.296 252 A C 1.558 179.152 177.584 0.017 0.000 1.500 252 A CA 1.110 52.986 52.037 -0.268 0.000 0.766 252 A CB -2.516 15.773 19.000 -1.185 0.000 1.030 252 A HN 0.657 nan 8.150 nan 0.000 0.489 253 S N -1.650 114.076 115.700 0.044 0.000 2.528 253 S HA 0.215 4.684 4.470 -0.002 0.000 0.219 253 S C 0.652 175.274 174.600 0.035 0.000 0.985 253 S CA 0.876 59.106 58.200 0.050 0.000 0.914 253 S CB 0.097 63.323 63.200 0.043 0.000 0.776 253 S HN 1.159 nan 8.310 nan 0.000 0.526 254 Q N 0.936 120.759 119.800 0.037 0.000 2.320 254 Q HA 0.480 4.819 4.340 -0.002 0.000 0.268 254 Q C -1.102 174.923 176.000 0.042 0.000 1.023 254 Q CA -0.673 55.147 55.803 0.028 0.000 0.744 254 Q CB 1.039 29.787 28.738 0.017 0.000 1.246 254 Q HN 0.342 nan 8.270 nan 0.000 0.462 255 L N 2.689 123.943 121.223 0.053 0.000 2.490 255 L HA 0.101 4.440 4.340 -0.002 0.000 0.274 255 L C 0.483 177.364 176.870 0.018 0.000 1.201 255 L CA 0.273 55.160 54.840 0.079 0.000 0.869 255 L CB 1.167 43.288 42.059 0.103 0.000 1.123 255 L HN 0.750 nan 8.230 nan 0.000 0.484 256 S N 5.220 120.932 115.700 0.019 0.000 2.560 256 S HA 0.118 4.587 4.470 -0.002 0.000 0.284 256 S C -1.121 173.395 174.600 -0.140 0.000 1.327 256 S CA -1.111 57.078 58.200 -0.018 0.000 1.055 256 S CB 0.857 64.092 63.200 0.059 0.000 0.868 256 S HN 0.500 nan 8.310 nan 0.000 0.506 257 P HA -0.073 nan 4.420 nan 0.000 0.225 257 P C 0.972 177.767 177.300 -0.841 0.000 1.148 257 P CA 1.083 63.684 63.100 -0.831 0.000 0.779 257 P CB -0.108 30.642 31.700 -1.582 0.000 0.780 258 F N 0.110 119.785 119.950 -0.460 0.000 2.269 258 F HA -0.146 4.379 4.527 -0.002 0.000 0.301 258 F C 2.614 178.473 175.800 0.099 0.000 1.082 258 F CA 0.891 58.852 58.000 -0.066 0.000 1.360 258 F CB -1.243 37.798 39.000 0.069 0.000 1.041 258 F HN 0.026 nan 8.300 nan 0.000 0.512 259 c N -0.060 118.702 118.600 0.271 0.000 2.429 259 c HA -0.194 4.374 4.570 -0.002 0.000 0.277 259 c C 2.395 176.755 174.090 0.450 0.000 1.262 259 c CA 0.949 57.565 56.329 0.477 0.000 1.733 259 c CB -1.364 41.309 42.510 0.272 0.000 2.010 259 c HN 0.485 nan 8.230 nan 0.000 0.483 260 Q N 1.170 121.040 119.800 0.117 0.000 2.415 260 Q HA 0.226 4.564 4.340 -0.002 0.000 0.206 260 Q C 1.324 177.224 176.000 -0.167 0.000 0.946 260 Q CA 0.528 56.360 55.803 0.049 0.000 0.951 260 Q CB -0.801 27.930 28.738 -0.012 0.000 1.026 260 Q HN 0.586 nan 8.270 nan 0.000 0.510 261 L N -0.586 120.390 121.223 -0.412 0.000 2.362 261 L HA 0.086 4.425 4.340 -0.002 0.000 0.219 261 L C -0.210 176.063 176.870 -0.996 0.000 1.134 261 L CA 0.446 54.700 54.840 -0.976 0.000 0.807 261 L CB -0.094 41.077 42.059 -1.480 0.000 0.927 261 L HN 0.184 nan 8.230 nan 0.000 0.447 262 F N -1.228 118.694 119.950 -0.046 0.000 2.563 262 F HA 0.369 4.894 4.527 -0.002 0.000 0.316 262 F C 0.764 176.531 175.800 -0.056 0.000 1.076 262 F CA -1.382 56.502 58.000 -0.193 0.000 0.921 262 F CB 1.234 39.819 39.000 -0.692 0.000 1.209 262 F HN -0.257 nan 8.300 nan 0.000 0.462 263 T N -2.894 111.729 114.554 0.115 0.000 2.824 263 T HA 0.143 4.492 4.350 -0.002 0.000 0.277 263 T C 1.146 176.019 174.700 0.289 0.000 0.975 263 T CA -0.260 61.952 62.100 0.187 0.000 0.966 263 T CB 0.777 69.727 68.868 0.136 0.000 1.054 263 T HN 0.778 nan 8.240 nan 0.000 0.533 264 H N 0.746 119.961 119.070 0.242 0.000 2.353 264 H HA -0.105 4.449 4.556 -0.002 0.000 0.300 264 H C 1.828 177.285 175.328 0.214 0.000 1.090 264 H CA 2.258 58.470 56.048 0.273 0.000 1.327 264 H CB -0.064 29.794 29.762 0.160 0.000 1.383 264 H HN 0.733 nan 8.280 nan 0.000 0.508 265 N N -0.047 118.714 118.700 0.102 0.000 2.244 265 N HA -0.118 4.621 4.740 -0.002 0.000 0.183 265 N C 1.748 177.247 175.510 -0.019 0.000 1.016 265 N CA 0.859 53.918 53.050 0.014 0.000 0.866 265 N CB 0.115 38.639 38.487 0.060 0.000 0.980 265 N HN 0.502 nan 8.380 nan 0.000 0.430 266 E N -0.250 119.945 120.200 -0.009 0.000 2.106 266 E HA -0.146 4.203 4.350 -0.002 0.000 0.192 266 E C 1.334 177.841 176.600 -0.155 0.000 0.984 266 E CA 0.813 57.155 56.400 -0.096 0.000 0.806 266 E CB -0.062 29.589 29.700 -0.083 0.000 0.750 266 E HN 0.477 nan 8.360 nan 0.000 0.458 267 W N 1.420 122.747 121.300 0.045 0.000 2.363 267 W HA -0.118 4.541 4.660 -0.001 0.000 0.296 267 W C 2.220 178.753 176.519 0.024 0.000 1.212 267 W CA 0.541 57.931 57.345 0.074 0.000 1.260 267 W CB 0.102 29.609 29.460 0.078 0.000 1.131 267 W HN -0.033 nan 8.180 nan 0.000 0.530 268 K N 0.503 120.953 120.400 0.084 0.000 2.057 268 K HA -0.177 4.141 4.320 -0.002 0.000 0.207 268 K C 1.809 178.431 176.600 0.037 0.000 1.049 268 K CA 1.471 57.764 56.287 0.011 0.000 0.931 268 K CB -0.232 32.214 32.500 -0.090 0.000 0.714 268 K HN 0.138 nan 8.250 nan 0.000 0.440 269 K N -0.267 120.101 120.400 -0.054 0.000 2.057 269 K HA -0.176 4.143 4.320 -0.002 0.000 0.206 269 K C 2.102 178.595 176.600 -0.179 0.000 1.050 269 K CA 1.328 57.512 56.287 -0.172 0.000 0.935 269 K CB -0.250 31.886 32.500 -0.606 0.000 0.715 269 K HN 0.151 nan 8.250 nan 0.000 0.439 270 Y N 2.484 122.639 120.300 -0.241 0.000 2.114 270 Y HA -0.312 4.237 4.550 -0.002 0.000 0.284 270 Y C 2.161 178.157 175.900 0.160 0.000 1.143 270 Y CA 1.918 60.032 58.100 0.023 0.000 1.135 270 Y CB -0.502 38.059 38.460 0.168 0.000 0.980 270 Y HN 0.080 nan 8.280 nan 0.000 0.499 271 N N -0.857 118.027 118.700 0.306 0.000 2.094 271 N HA -0.304 4.435 4.740 -0.002 0.000 0.191 271 N C 1.815 177.330 175.510 0.008 0.000 1.023 271 N CA 1.848 54.992 53.050 0.158 0.000 0.857 271 N CB -0.756 37.860 38.487 0.216 0.000 1.013 271 N HN 0.525 nan 8.380 nan 0.000 0.426 272 Y N 0.283 120.516 120.300 -0.111 0.000 2.242 272 Y HA -0.046 4.503 4.550 -0.002 0.000 0.291 272 Y C 2.030 177.772 175.900 -0.262 0.000 1.137 272 Y CA 1.008 58.978 58.100 -0.217 0.000 1.181 272 Y CB -0.665 37.627 38.460 -0.280 0.000 0.989 272 Y HN 0.191 nan 8.280 nan 0.000 0.527 273 L N 0.441 121.569 121.223 -0.158 0.000 2.043 273 L HA -0.267 4.072 4.340 -0.002 0.000 0.212 273 L C 2.060 178.819 176.870 -0.186 0.000 1.075 273 L CA 1.980 56.783 54.840 -0.062 0.000 0.752 273 L CB -0.924 41.279 42.059 0.240 0.000 0.891 273 L HN 0.211 nan 8.230 nan 0.000 0.432 274 Q N -0.539 119.102 119.800 -0.265 0.000 2.079 274 Q HA -0.114 4.224 4.340 -0.002 0.000 0.200 274 Q C 2.402 178.291 176.000 -0.184 0.000 0.974 274 Q CA 1.741 57.392 55.803 -0.253 0.000 0.840 274 Q CB -0.706 27.835 28.738 -0.328 0.000 0.898 274 Q HN 0.580 nan 8.270 nan 0.000 0.430 275 S N 1.087 116.643 115.700 -0.241 0.000 2.370 275 S HA -0.083 4.386 4.470 -0.002 0.000 0.226 275 S C 2.091 176.641 174.600 -0.083 0.000 1.033 275 S CA 0.827 58.909 58.200 -0.196 0.000 1.011 275 S CB -0.245 62.764 63.200 -0.318 0.000 0.852 275 S HN 0.260 nan 8.310 nan 0.000 0.457 276 L N 0.901 121.939 121.223 -0.307 0.000 2.017 276 L HA -0.085 4.254 4.340 -0.002 0.000 0.208 276 L C 2.819 179.746 176.870 0.095 0.000 1.073 276 L CA 1.256 56.025 54.840 -0.118 0.000 0.745 276 L CB -1.280 40.615 42.059 -0.273 0.000 0.894 276 L HN 0.426 nan 8.230 nan 0.000 0.432 277 G N 0.172 108.991 108.800 0.032 0.000 2.529 277 G HA2 -0.288 3.670 3.960 -0.002 0.000 0.219 277 G HA3 -0.288 3.670 3.960 -0.002 0.000 0.219 277 G C 1.657 176.646 174.900 0.150 0.000 1.177 277 G CA 0.819 45.972 45.100 0.088 0.000 0.773 277 G HN 0.181 nan 8.290 nan 0.000 0.573 278 K N -0.387 120.108 120.400 0.158 0.000 2.103 278 K HA -0.011 4.308 4.320 -0.002 0.000 0.204 278 K C 2.107 178.795 176.600 0.147 0.000 1.052 278 K CA 0.849 57.285 56.287 0.249 0.000 0.945 278 K CB -0.691 31.954 32.500 0.241 0.000 0.722 278 K HN 0.510 nan 8.250 nan 0.000 0.443 279 Y N 0.201 120.457 120.300 -0.073 0.000 2.163 279 Y HA -0.213 4.336 4.550 -0.002 0.000 0.288 279 Y C 1.730 177.285 175.900 -0.575 0.000 1.136 279 Y CA 1.523 59.341 58.100 -0.470 0.000 1.147 279 Y CB -0.180 37.921 38.460 -0.599 0.000 0.987 279 Y HN -0.028 nan 8.280 nan 0.000 0.509 280 Y N -0.764 119.438 120.300 -0.164 0.000 2.517 280 Y HA 0.163 4.711 4.550 -0.002 0.000 0.281 280 Y C 2.359 178.107 175.900 -0.255 0.000 1.125 280 Y CA 0.748 58.719 58.100 -0.215 0.000 1.283 280 Y CB -0.414 38.002 38.460 -0.074 0.000 1.042 280 Y HN 0.177 nan 8.280 nan 0.000 0.547 281 G N -2.073 106.639 108.800 -0.146 0.000 2.490 281 G HA2 -0.107 3.852 3.960 -0.002 0.000 0.211 281 G HA3 -0.107 3.852 3.960 -0.002 0.000 0.211 281 G C 0.807 175.259 174.900 -0.746 0.000 1.159 281 G CA 0.574 45.409 45.100 -0.441 0.000 0.819 281 G HN 0.393 nan 8.290 nan 0.000 0.539 282 Y N -0.372 119.891 120.300 -0.062 0.000 2.437 282 Y HA 0.355 4.904 4.550 -0.002 0.000 0.266 282 Y C 1.855 177.584 175.900 -0.284 0.000 1.077 282 Y CA -0.535 57.526 58.100 -0.065 0.000 1.235 282 Y CB 0.418 38.867 38.460 -0.018 0.000 1.303 282 Y HN 0.274 nan 8.280 nan 0.000 0.536 283 G N -0.173 108.335 108.800 -0.487 0.000 2.543 283 G HA2 0.409 4.368 3.960 -0.002 0.000 0.267 283 G HA3 0.409 4.368 3.960 -0.002 0.000 0.267 283 G C 1.162 175.275 174.900 -1.312 0.000 1.406 283 G CA 0.019 44.388 45.100 -1.220 0.000 1.048 283 G HN 0.183 nan 8.290 nan 0.000 0.548 284 A N -0.992 120.745 122.820 -1.806 0.000 2.125 284 A HA 0.121 4.440 4.320 -0.002 0.000 0.219 284 A C 2.447 179.416 177.584 -1.025 0.000 1.156 284 A CA 2.044 53.467 52.037 -1.025 0.000 0.671 284 A CB -0.862 17.826 19.000 -0.520 0.000 0.794 284 A HN 0.978 nan 8.150 nan 0.000 0.459 285 G N -0.315 107.384 108.800 -1.835 0.000 2.432 285 G HA2 -0.201 3.757 3.960 -0.002 0.000 0.219 285 G HA3 -0.201 3.757 3.960 -0.002 0.000 0.219 285 G C 0.861 175.529 174.900 -0.387 0.000 1.135 285 G CA 0.427 44.836 45.100 -1.152 0.000 0.767 285 G HN 0.524 nan 8.290 nan 0.000 0.550 286 N N 0.584 119.025 118.700 -0.432 0.000 2.444 286 N HA 0.183 4.922 4.740 -0.002 0.000 0.271 286 N C -1.703 173.724 175.510 -0.138 0.000 1.069 286 N CA -1.623 51.321 53.050 -0.177 0.000 0.965 286 N CB 2.198 40.624 38.487 -0.100 0.000 1.092 286 N HN -0.159 nan 8.380 nan 0.000 0.476 287 P HA -0.052 nan 4.420 nan 0.000 0.219 287 P C 0.761 178.062 177.300 0.002 0.000 1.146 287 P CA 1.154 64.235 63.100 -0.032 0.000 0.808 287 P CB 0.376 32.070 31.700 -0.010 0.000 0.779 288 L N -2.367 118.875 121.223 0.031 0.000 2.910 288 L HA 0.318 4.657 4.340 -0.002 0.000 0.252 288 L C 2.059 178.792 176.870 -0.229 0.000 1.195 288 L CA -0.160 54.678 54.840 -0.004 0.000 1.003 288 L CB -0.293 41.792 42.059 0.043 0.000 1.328 288 L HN -0.029 nan 8.230 nan 0.000 0.540 289 G N 1.641 110.333 108.800 -0.180 0.000 2.552 289 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.216 289 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.216 289 G C -0.848 173.925 174.900 -0.211 0.000 1.240 289 G CA 0.807 45.730 45.100 -0.294 0.000 0.796 289 G HN 0.239 nan 8.290 nan 0.000 0.568 290 P HA 0.034 nan 4.420 nan 0.000 0.222 290 P C 1.910 179.404 177.300 0.323 0.000 1.147 290 P CA 1.549 64.711 63.100 0.104 0.000 0.790 290 P CB -0.081 31.584 31.700 -0.057 0.000 0.780 291 A N -0.249 122.769 122.820 0.329 0.000 2.015 291 A HA -0.202 4.117 4.320 -0.002 0.000 0.219 291 A C 2.040 179.746 177.584 0.204 0.000 1.163 291 A CA 1.248 53.466 52.037 0.302 0.000 0.646 291 A CB -0.975 18.188 19.000 0.272 0.000 0.806 291 A HN 0.105 nan 8.150 nan 0.000 0.448 292 Q N -0.556 119.257 119.800 0.022 0.000 2.364 292 Q HA -0.063 4.276 4.340 -0.002 0.000 0.207 292 Q C 1.665 177.708 176.000 0.072 0.000 0.970 292 Q CA 1.248 57.073 55.803 0.036 0.000 0.888 292 Q CB -0.597 28.018 28.738 -0.205 0.000 0.951 292 Q HN 0.637 nan 8.270 nan 0.000 0.469 293 G N -0.479 108.374 108.800 0.089 0.000 3.126 293 G HA2 0.138 4.097 3.960 -0.002 0.000 0.224 293 G HA3 0.138 4.097 3.960 -0.002 0.000 0.224 293 G C 1.302 176.261 174.900 0.098 0.000 1.142 293 G CA -0.301 44.862 45.100 0.105 0.000 0.759 293 G HN 0.208 nan 8.290 nan 0.000 0.550 294 I N 1.342 121.922 120.570 0.016 0.000 2.226 294 I HA -0.085 4.084 4.170 -0.002 0.000 0.245 294 I C 2.996 179.006 176.117 -0.178 0.000 1.100 294 I CA 1.121 62.354 61.300 -0.112 0.000 1.374 294 I CB -0.169 37.655 38.000 -0.293 0.000 1.057 294 I HN 0.217 nan 8.210 nan 0.000 0.413 295 G N 0.879 109.554 108.800 -0.208 0.000 2.514 295 G HA2 -0.344 3.615 3.960 -0.002 0.000 0.217 295 G HA3 -0.344 3.615 3.960 -0.002 0.000 0.217 295 G C 1.626 176.467 174.900 -0.097 0.000 1.198 295 G CA 0.855 45.827 45.100 -0.213 0.000 0.780 295 G HN 0.360 nan 8.290 nan 0.000 0.565 296 F N 1.853 121.738 119.950 -0.108 0.000 2.171 296 F HA -0.064 4.461 4.527 -0.002 0.000 0.300 296 F C 2.895 178.642 175.800 -0.089 0.000 1.090 296 F CA 2.020 59.980 58.000 -0.067 0.000 1.293 296 F CB -0.342 38.636 39.000 -0.037 0.000 1.013 296 F HN 0.116 nan 8.300 nan 0.000 0.486 297 T N 0.584 115.142 114.554 0.007 0.000 2.746 297 T HA -0.193 4.156 4.350 -0.002 0.000 0.267 297 T C 1.719 176.286 174.700 -0.221 0.000 1.039 297 T CA 1.619 63.667 62.100 -0.087 0.000 1.142 297 T CB -0.323 68.542 68.868 -0.004 0.000 0.866 297 T HN 0.265 nan 8.240 nan 0.000 0.444 298 N N 0.976 119.540 118.700 -0.228 0.000 2.244 298 N HA -0.041 4.697 4.740 -0.002 0.000 0.183 298 N C 1.900 177.248 175.510 -0.269 0.000 1.016 298 N CA 0.837 53.737 53.050 -0.249 0.000 0.866 298 N CB -0.189 38.133 38.487 -0.274 0.000 0.980 298 N HN 0.575 nan 8.380 nan 0.000 0.430 299 E N 0.410 120.416 120.200 -0.322 0.000 2.077 299 E HA -0.163 4.186 4.350 -0.002 0.000 0.193 299 E C 1.817 178.250 176.600 -0.280 0.000 0.989 299 E CA 0.631 56.877 56.400 -0.257 0.000 0.800 299 E CB -0.098 29.463 29.700 -0.231 0.000 0.746 299 E HN 0.120 nan 8.360 nan 0.000 0.452 300 L N 1.194 122.088 121.223 -0.548 0.000 2.056 300 L HA -0.138 4.201 4.340 -0.002 0.000 0.207 300 L C 2.066 178.792 176.870 -0.239 0.000 1.078 300 L CA 1.439 55.993 54.840 -0.476 0.000 0.749 300 L CB -0.318 41.421 42.059 -0.533 0.000 0.901 300 L HN 0.106 nan 8.230 nan 0.000 0.433 301 I N -0.294 120.159 120.570 -0.195 0.000 2.194 301 I HA -0.363 3.806 4.170 -0.002 0.000 0.246 301 I C 2.587 178.647 176.117 -0.094 0.000 1.093 301 I CA 1.385 62.611 61.300 -0.123 0.000 1.355 301 I CB -0.669 37.242 38.000 -0.148 0.000 1.046 301 I HN 0.381 nan 8.210 nan 0.000 0.413 302 A N 0.697 123.459 122.820 -0.096 0.000 1.902 302 A HA -0.213 4.106 4.320 -0.002 0.000 0.217 302 A C 2.394 179.961 177.584 -0.028 0.000 1.181 302 A CA 1.631 53.652 52.037 -0.027 0.000 0.623 302 A CB -0.545 18.480 19.000 0.042 0.000 0.818 302 A HN 0.332 nan 8.150 nan 0.000 0.443 303 R N -0.710 119.717 120.500 -0.122 0.000 2.073 303 R HA 0.061 4.400 4.340 -0.002 0.000 0.229 303 R C 2.039 178.283 176.300 -0.094 0.000 1.120 303 R CA 1.249 57.203 56.100 -0.243 0.000 0.967 303 R CB -0.446 29.473 30.300 -0.635 0.000 0.862 303 R HN 0.488 nan 8.270 nan 0.000 0.436 304 L N 0.200 121.385 121.223 -0.063 0.000 2.131 304 L HA -0.121 4.217 4.340 -0.002 0.000 0.210 304 L C 2.109 178.992 176.870 0.023 0.000 1.092 304 L CA 1.550 56.397 54.840 0.013 0.000 0.759 304 L CB -0.401 41.691 42.059 0.055 0.000 0.903 304 L HN 0.355 nan 8.230 nan 0.000 0.435 305 T N -4.300 110.256 114.554 0.004 0.000 3.105 305 T HA 0.172 4.520 4.350 -0.002 0.000 0.253 305 T C 0.812 175.516 174.700 0.006 0.000 1.047 305 T CA -0.521 61.584 62.100 0.008 0.000 0.944 305 T CB 0.017 68.883 68.868 -0.003 0.000 1.016 305 T HN 0.200 nan 8.240 nan 0.000 0.544 306 R N 0.697 121.201 120.500 0.007 0.000 3.322 306 R HA -0.123 4.216 4.340 -0.002 0.000 0.253 306 R C -0.819 175.487 176.300 0.010 0.000 0.987 306 R CA 0.494 56.602 56.100 0.012 0.000 0.666 306 R CB -2.408 27.902 30.300 0.017 0.000 1.072 306 R HN 0.456 nan 8.270 nan 0.000 0.447 307 S N -0.029 115.676 115.700 0.008 0.000 2.548 307 S HA 0.543 5.012 4.470 -0.002 0.000 0.286 307 S C -2.372 172.231 174.600 0.006 0.000 1.098 307 S CA -1.415 56.786 58.200 0.001 0.000 0.930 307 S CB 2.276 65.467 63.200 -0.015 0.000 1.070 307 S HN -0.027 nan 8.310 nan 0.000 0.480 308 P HA 0.032 nan 4.420 nan 0.000 0.266 308 P C -0.538 176.714 177.300 -0.081 0.000 1.193 308 P CA -0.180 62.902 63.100 -0.030 0.000 0.770 308 P CB 0.178 31.854 31.700 -0.039 0.000 0.836 309 V N 4.096 123.914 119.914 -0.160 0.000 2.540 309 V HA -0.060 4.059 4.120 -0.002 0.000 0.297 309 V C 1.046 177.027 176.094 -0.189 0.000 1.024 309 V CA 0.623 62.778 62.300 -0.241 0.000 1.105 309 V CB -0.622 30.933 31.823 -0.447 0.000 0.938 309 V HN 0.463 nan 8.190 nan 0.000 0.482 310 Q N 4.067 123.763 119.800 -0.173 0.000 2.431 310 Q HA 0.550 4.889 4.340 -0.002 0.000 0.249 310 Q C -0.907 174.975 176.000 -0.197 0.000 1.025 310 Q CA -0.299 55.416 55.803 -0.145 0.000 0.835 310 Q CB 1.591 30.262 28.738 -0.111 0.000 1.207 310 Q HN 0.879 nan 8.270 nan 0.000 0.490 311 D N 0.627 120.903 120.400 -0.206 0.000 2.836 311 D HA 0.085 4.724 4.640 -0.002 0.000 0.215 311 D C -0.642 175.509 176.300 -0.247 0.000 1.255 311 D CA -0.471 53.339 54.000 -0.316 0.000 0.822 311 D CB 0.982 41.570 40.800 -0.354 0.000 1.656 311 D HN 0.601 nan 8.370 nan 0.000 0.511 312 H N 1.610 120.517 119.070 -0.271 0.000 2.549 312 H HA 0.288 4.843 4.556 -0.002 0.000 0.253 312 H C 0.038 175.123 175.328 -0.405 0.000 1.170 312 H CA -0.036 55.870 56.048 -0.236 0.000 0.943 312 H CB 0.040 29.726 29.762 -0.127 0.000 1.849 312 H HN 0.381 nan 8.280 nan 0.000 0.603 313 T N -0.919 113.192 114.554 -0.739 0.000 3.066 313 T HA 0.051 4.400 4.350 -0.002 0.000 0.176 313 T C 1.647 175.728 174.700 -1.031 0.000 0.826 313 T CA 0.835 61.994 62.100 -1.569 0.000 1.280 313 T CB -0.265 67.431 68.868 -1.954 0.000 2.214 313 T HN 0.205 nan 8.240 nan 0.000 0.399 314 S N 1.667 116.872 115.700 -0.826 0.000 2.568 314 S HA 0.267 4.736 4.470 -0.002 0.000 0.232 314 S C 0.845 175.356 174.600 -0.149 0.000 0.975 314 S CA -0.064 57.963 58.200 -0.290 0.000 0.949 314 S CB -0.943 62.185 63.200 -0.119 0.000 0.829 314 S HN 0.972 nan 8.310 nan 0.000 0.479 315 T N 1.256 115.676 114.554 -0.222 0.000 2.898 315 T HA 0.262 4.611 4.350 -0.002 0.000 0.301 315 T C -0.152 174.468 174.700 -0.135 0.000 1.049 315 T CA -0.667 61.336 62.100 -0.162 0.000 1.095 315 T CB 0.459 69.183 68.868 -0.240 0.000 0.976 315 T HN 0.261 nan 8.240 nan 0.000 0.539 316 N N 0.886 119.524 118.700 -0.104 0.000 2.426 316 N HA 0.113 4.852 4.740 -0.002 0.000 0.257 316 N C 1.316 176.751 175.510 -0.125 0.000 1.002 316 N CA -0.204 52.760 53.050 -0.144 0.000 0.942 316 N CB 1.550 39.939 38.487 -0.163 0.000 1.112 316 N HN 0.781 nan 8.380 nan 0.000 0.499 317 S N 2.079 117.702 115.700 -0.129 0.000 2.399 317 S HA -0.135 4.333 4.470 -0.002 0.000 0.231 317 S C 1.686 176.237 174.600 -0.081 0.000 1.022 317 S CA 1.223 59.354 58.200 -0.114 0.000 0.983 317 S CB -0.311 62.831 63.200 -0.097 0.000 0.803 317 S HN 0.587 nan 8.310 nan 0.000 0.480 318 T N 1.641 116.160 114.554 -0.059 0.000 2.951 318 T HA 0.250 4.599 4.350 -0.002 0.000 0.268 318 T C 1.541 176.255 174.700 0.025 0.000 1.073 318 T CA 0.714 62.805 62.100 -0.016 0.000 1.134 318 T CB -0.422 68.443 68.868 -0.006 0.000 0.884 318 T HN 0.341 nan 8.240 nan 0.000 0.479 319 L N 0.969 122.215 121.223 0.037 0.000 2.072 319 L HA -0.008 4.331 4.340 -0.002 0.000 0.205 319 L C 2.649 179.563 176.870 0.074 0.000 1.079 319 L CA 1.084 55.988 54.840 0.107 0.000 0.752 319 L CB -0.418 41.743 42.059 0.170 0.000 0.906 319 L HN 0.259 nan 8.230 nan 0.000 0.436 320 V N -4.232 115.634 119.914 -0.080 0.000 2.788 320 V HA -0.024 4.095 4.120 -0.002 0.000 0.251 320 V C 1.969 177.977 176.094 -0.144 0.000 1.068 320 V CA 1.274 63.400 62.300 -0.290 0.000 1.090 320 V CB -0.205 31.261 31.823 -0.594 0.000 0.710 320 V HN 0.455 nan 8.190 nan 0.000 0.467 321 S N 0.514 116.173 115.700 -0.068 0.000 2.572 321 S HA 0.221 4.689 4.470 -0.002 0.000 0.228 321 S C 0.486 175.096 174.600 0.016 0.000 0.963 321 S CA 0.114 58.294 58.200 -0.033 0.000 0.939 321 S CB -0.967 62.202 63.200 -0.052 0.000 0.804 321 S HN 0.801 nan 8.310 nan 0.000 0.480 322 N N 1.536 120.266 118.700 0.050 0.000 2.424 322 N HA 0.450 5.189 4.740 -0.002 0.000 0.271 322 N C -2.275 173.283 175.510 0.080 0.000 0.985 322 N CA -1.979 51.107 53.050 0.060 0.000 0.921 322 N CB 1.627 40.153 38.487 0.064 0.000 1.149 322 N HN -0.234 nan 8.380 nan 0.000 0.492 323 P HA -0.173 nan 4.420 nan 0.000 0.218 323 P C 0.771 178.059 177.300 -0.021 0.000 1.146 323 P CA 1.133 64.237 63.100 0.006 0.000 0.813 323 P CB 0.141 31.838 31.700 -0.004 0.000 0.778 324 A N -0.546 122.297 122.820 0.038 0.000 1.930 324 A HA -0.145 4.174 4.320 -0.002 0.000 0.217 324 A C 2.073 179.756 177.584 0.165 0.000 1.175 324 A CA 2.416 54.502 52.037 0.081 0.000 0.627 324 A CB -1.597 17.461 19.000 0.097 0.000 0.815 324 A HN 0.359 nan 8.150 nan 0.000 0.443 325 T N -6.093 108.574 114.554 0.188 0.000 3.001 325 T HA 0.375 4.724 4.350 -0.002 0.000 0.251 325 T C 0.102 175.015 174.700 0.355 0.000 1.040 325 T CA 0.115 62.422 62.100 0.345 0.000 0.985 325 T CB -0.040 68.995 68.868 0.277 0.000 1.011 325 T HN 0.215 nan 8.240 nan 0.000 0.509 326 F N 3.204 123.120 119.950 -0.055 0.000 2.872 326 F HA 0.396 4.922 4.527 -0.002 0.000 0.363 326 F C -2.831 172.824 175.800 -0.241 0.000 1.357 326 F CA -2.303 55.609 58.000 -0.147 0.000 1.174 326 F CB 1.483 40.451 39.000 -0.053 0.000 1.860 326 F HN -0.119 nan 8.300 nan 0.000 0.615 327 P HA 0.153 nan 4.420 nan 0.000 0.271 327 P C 0.363 177.493 177.300 -0.283 0.000 1.218 327 P CA -0.009 62.858 63.100 -0.388 0.000 0.780 327 P CB 1.616 33.010 31.700 -0.511 0.000 0.901 328 L N 1.836 122.996 121.223 -0.106 0.000 2.640 328 L HA 0.178 4.517 4.340 -0.002 0.000 0.230 328 L C 1.148 178.037 176.870 0.031 0.000 1.123 328 L CA 0.440 55.261 54.840 -0.031 0.000 0.900 328 L CB -0.658 41.408 42.059 0.012 0.000 1.146 328 L HN 0.513 nan 8.230 nan 0.000 0.484 329 N N -1.504 117.199 118.700 0.004 0.000 2.377 329 N HA 0.204 4.942 4.740 -0.002 0.000 0.259 329 N C 0.999 176.466 175.510 -0.072 0.000 1.332 329 N CA 0.265 53.311 53.050 -0.007 0.000 0.877 329 N CB 0.670 39.143 38.487 -0.023 0.000 1.299 329 N HN -0.007 nan 8.380 nan 0.000 0.501 330 A N 0.894 123.612 122.820 -0.171 0.000 2.119 330 A HA 0.007 4.326 4.320 -0.002 0.000 0.216 330 A C 1.957 179.317 177.584 -0.373 0.000 1.152 330 A CA 1.433 53.236 52.037 -0.391 0.000 0.708 330 A CB -0.764 17.791 19.000 -0.741 0.000 0.805 330 A HN 0.726 nan 8.150 nan 0.000 0.460 331 T N -3.833 110.563 114.554 -0.263 0.000 11.028 331 T HA -0.319 4.030 4.350 -0.002 0.000 0.411 331 T C 0.266 174.880 174.700 -0.143 0.000 1.501 331 T CA 2.051 64.078 62.100 -0.123 0.000 2.469 331 T CB -1.759 67.076 68.868 -0.055 0.000 2.866 331 T HN 0.553 nan 8.240 nan 0.000 1.020 332 M N 0.928 120.354 119.600 -0.290 0.000 2.259 332 M HA 0.674 5.153 4.480 -0.002 0.000 0.304 332 M C -1.616 174.472 176.300 -0.354 0.000 1.019 332 M CA -0.827 54.389 55.300 -0.139 0.000 0.922 332 M CB 2.332 34.969 32.600 0.061 0.000 1.600 332 M HN 0.267 nan 8.290 nan 0.000 0.433 333 Y N 1.559 121.865 120.300 0.010 0.000 2.425 333 Y HA 0.731 5.280 4.550 -0.002 0.000 0.344 333 Y C -0.490 175.321 175.900 -0.148 0.000 0.969 333 Y CA -0.968 57.125 58.100 -0.012 0.000 1.052 333 Y CB 1.986 40.448 38.460 0.003 0.000 1.215 333 Y HN 0.313 nan 8.280 nan 0.000 0.451 334 V N 3.331 123.194 119.914 -0.085 0.000 2.623 334 V HA 0.411 4.530 4.120 -0.002 0.000 0.304 334 V C -1.155 174.711 176.094 -0.380 0.000 1.054 334 V CA -0.907 61.142 62.300 -0.420 0.000 0.882 334 V CB 1.939 33.327 31.823 -0.725 0.000 1.002 334 V HN 0.699 nan 8.190 nan 0.000 0.424 335 D N 3.488 123.597 120.400 -0.485 0.000 2.649 335 D HA 0.554 5.193 4.640 -0.002 0.000 0.249 335 D C -1.165 174.732 176.300 -0.672 0.000 1.112 335 D CA -0.117 53.683 54.000 -0.333 0.000 0.850 335 D CB 2.443 43.239 40.800 -0.007 0.000 1.399 335 D HN 0.273 nan 8.370 nan 0.000 0.503 336 F N 0.961 120.810 119.950 -0.169 0.000 2.427 336 F HA 0.441 4.966 4.527 -0.002 0.000 0.346 336 F C 0.962 176.657 175.800 -0.174 0.000 1.120 336 F CA -0.285 57.604 58.000 -0.185 0.000 1.033 336 F CB 1.954 40.846 39.000 -0.179 0.000 1.126 336 F HN 0.134 nan 8.300 nan 0.000 0.462 337 S N 1.620 117.271 115.700 -0.082 0.000 2.973 337 S HA 0.553 5.021 4.470 -0.002 0.000 0.317 337 S C -1.470 173.000 174.600 -0.217 0.000 1.196 337 S CA -0.612 57.492 58.200 -0.161 0.000 0.894 337 S CB 1.041 64.156 63.200 -0.143 0.000 1.292 337 S HN 0.616 nan 8.310 nan 0.000 0.614 338 H N 0.834 119.928 119.070 0.040 0.000 2.731 338 H HA 0.274 4.829 4.556 -0.002 0.000 0.368 338 H C 0.120 175.442 175.328 -0.010 0.000 1.168 338 H CA -0.065 56.038 56.048 0.091 0.000 1.181 338 H CB 1.461 31.293 29.762 0.116 0.000 1.743 338 H HN 0.785 nan 8.280 nan 0.000 0.547 339 D N 0.707 121.190 120.400 0.140 0.000 2.116 339 D HA -0.215 4.424 4.640 -0.002 0.000 0.193 339 D C 0.982 177.240 176.300 -0.071 0.000 0.998 339 D CA 1.317 55.328 54.000 0.019 0.000 0.836 339 D CB -0.202 40.612 40.800 0.023 0.000 0.951 339 D HN 0.325 nan 8.370 nan 0.000 0.449 340 N N 0.239 118.843 118.700 -0.160 0.000 2.120 340 N HA -0.073 4.665 4.740 -0.002 0.000 0.188 340 N C 1.942 177.299 175.510 -0.254 0.000 1.024 340 N CA 1.268 54.001 53.050 -0.528 0.000 0.852 340 N CB -0.489 37.322 38.487 -1.126 0.000 1.003 340 N HN 0.180 nan 8.380 nan 0.000 0.424 341 S N 0.962 116.630 115.700 -0.053 0.000 2.368 341 S HA 0.029 4.498 4.470 -0.002 0.000 0.224 341 S C 2.010 176.520 174.600 -0.150 0.000 1.029 341 S CA 0.810 59.010 58.200 0.000 0.000 0.988 341 S CB -0.093 63.165 63.200 0.096 0.000 0.838 341 S HN 0.292 nan 8.310 nan 0.000 0.462 342 M N 0.625 120.077 119.600 -0.246 0.000 2.159 342 M HA -0.098 4.381 4.480 -0.002 0.000 0.263 342 M C 2.080 177.993 176.300 -0.645 0.000 1.063 342 M CA 1.085 56.039 55.300 -0.577 0.000 1.110 342 M CB -0.631 31.662 32.600 -0.511 0.000 1.374 342 M HN 0.152 nan 8.290 nan 0.000 0.411 343 V N -0.238 119.575 119.914 -0.168 0.000 2.255 343 V HA -0.280 3.839 4.120 -0.002 0.000 0.247 343 V C 2.339 178.584 176.094 0.252 0.000 1.051 343 V CA 2.266 64.669 62.300 0.172 0.000 1.018 343 V CB -0.882 31.091 31.823 0.251 0.000 0.641 343 V HN 0.441 nan 8.190 nan 0.000 0.445 344 S N -0.161 115.609 115.700 0.117 0.000 2.370 344 S HA -0.143 4.326 4.470 -0.002 0.000 0.226 344 S C 1.872 176.561 174.600 0.149 0.000 1.033 344 S CA 1.743 60.018 58.200 0.125 0.000 1.011 344 S CB -0.397 62.831 63.200 0.048 0.000 0.852 344 S HN 0.502 nan 8.310 nan 0.000 0.457 345 I N 0.625 121.201 120.570 0.010 0.000 2.142 345 I HA -0.184 3.985 4.170 -0.002 0.000 0.240 345 I C 1.948 178.197 176.117 0.220 0.000 1.078 345 I CA 1.258 62.580 61.300 0.037 0.000 1.343 345 I CB -0.405 37.474 38.000 -0.201 0.000 1.046 345 I HN 0.197 nan 8.210 nan 0.000 0.405 346 F N 0.403 120.500 119.950 0.245 0.000 2.171 346 F HA -0.181 4.345 4.527 -0.002 0.000 0.300 346 F C 2.259 178.145 175.800 0.142 0.000 1.090 346 F CA 1.211 59.355 58.000 0.240 0.000 1.293 346 F CB -1.394 37.798 39.000 0.320 0.000 1.013 346 F HN -0.031 nan 8.300 nan 0.000 0.486 347 F N 0.102 120.267 119.950 0.358 0.000 2.146 347 F HA -0.088 4.438 4.527 -0.002 0.000 0.298 347 F C 2.519 178.370 175.800 0.085 0.000 1.096 347 F CA 1.128 59.233 58.000 0.174 0.000 1.275 347 F CB -1.047 37.969 39.000 0.027 0.000 1.008 347 F HN -0.061 nan 8.300 nan 0.000 0.480 348 A N 0.026 123.025 122.820 0.298 0.000 1.940 348 A HA -0.159 4.160 4.320 -0.002 0.000 0.219 348 A C 2.089 179.811 177.584 0.230 0.000 1.176 348 A CA 1.342 53.555 52.037 0.292 0.000 0.631 348 A CB -1.125 18.078 19.000 0.338 0.000 0.814 348 A HN 0.416 nan 8.150 nan 0.000 0.446 349 L N -1.056 120.295 121.223 0.214 0.000 2.551 349 L HA 0.070 4.408 4.340 -0.002 0.000 0.228 349 L C 1.767 178.732 176.870 0.158 0.000 1.153 349 L CA 0.569 55.519 54.840 0.183 0.000 0.851 349 L CB -0.356 41.856 42.059 0.255 0.000 0.959 349 L HN 0.614 nan 8.230 nan 0.000 0.451 350 G N -0.249 108.612 108.800 0.102 0.000 2.155 350 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.257 350 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.257 350 G C 0.835 175.718 174.900 -0.029 0.000 0.983 350 G CA 0.434 45.552 45.100 0.030 0.000 0.676 350 G HN 0.358 nan 8.290 nan 0.000 0.528 351 L N -1.731 119.441 121.223 -0.085 0.000 2.275 351 L HA 0.077 4.416 4.340 -0.002 0.000 0.215 351 L C 1.656 178.080 176.870 -0.742 0.000 1.119 351 L CA 0.948 55.599 54.840 -0.316 0.000 0.790 351 L CB -0.097 41.711 42.059 -0.418 0.000 0.919 351 L HN 0.349 nan 8.230 nan 0.000 0.443 352 Y N -1.570 118.532 120.300 -0.330 0.000 2.734 352 Y HA 0.178 4.726 4.550 -0.002 0.000 0.278 352 Y C 1.239 176.949 175.900 -0.318 0.000 1.108 352 Y CA -0.537 57.328 58.100 -0.391 0.000 1.211 352 Y CB -0.437 37.542 38.460 -0.802 0.000 1.182 352 Y HN 0.014 nan 8.280 nan 0.000 0.547 353 N N 0.057 118.478 118.700 -0.465 0.000 2.571 353 N HA -0.041 4.698 4.740 -0.002 0.000 0.189 353 N C 1.893 177.092 175.510 -0.519 0.000 1.154 353 N CA 0.870 53.594 53.050 -0.544 0.000 0.907 353 N CB 0.066 38.181 38.487 -0.620 0.000 0.977 353 N HN 0.499 nan 8.380 nan 0.000 0.449 354 G N -1.530 107.041 108.800 -0.381 0.000 3.189 354 G HA2 0.024 3.983 3.960 -0.002 0.000 0.225 354 G HA3 0.024 3.983 3.960 -0.002 0.000 0.225 354 G C 0.035 174.952 174.900 0.029 0.000 1.159 354 G CA -0.074 45.006 45.100 -0.033 0.000 0.763 354 G HN 0.100 nan 8.290 nan 0.000 0.549 355 T N 1.814 116.388 114.554 0.033 0.000 2.758 355 T HA 0.388 4.737 4.350 -0.002 0.000 0.285 355 T C -0.372 174.336 174.700 0.014 0.000 0.981 355 T CA -0.461 61.671 62.100 0.052 0.000 0.965 355 T CB 2.066 70.998 68.868 0.106 0.000 0.927 355 T HN 0.013 nan 8.240 nan 0.000 0.448 356 E N 3.194 123.380 120.200 -0.024 0.000 2.371 356 E HA 0.269 4.618 4.350 -0.002 0.000 0.257 356 E C -2.232 174.296 176.600 -0.120 0.000 1.134 356 E CA -2.472 53.909 56.400 -0.031 0.000 0.919 356 E CB 0.219 29.910 29.700 -0.015 0.000 1.025 356 E HN 0.306 nan 8.360 nan 0.000 0.438 357 P HA -0.057 nan 4.420 nan 0.000 0.261 357 P C -0.481 176.722 177.300 -0.162 0.000 1.173 357 P CA 0.038 63.095 63.100 -0.071 0.000 0.760 357 P CB 0.264 32.044 31.700 0.135 0.000 0.783 358 L N 2.790 123.761 121.223 -0.420 0.000 2.453 358 L HA 0.062 4.401 4.340 -0.002 0.000 0.272 358 L C 1.062 178.024 176.870 0.153 0.000 1.182 358 L CA 0.589 55.340 54.840 -0.147 0.000 0.858 358 L CB -0.051 41.848 42.059 -0.267 0.000 1.120 358 L HN 0.325 nan 8.230 nan 0.000 0.474 359 S N 3.120 118.914 115.700 0.157 0.000 2.544 359 S HA 0.031 4.499 4.470 -0.002 0.000 0.290 359 S C 1.335 176.059 174.600 0.206 0.000 1.276 359 S CA -0.052 58.239 58.200 0.152 0.000 1.075 359 S CB 0.133 63.385 63.200 0.087 0.000 0.849 359 S HN 0.614 nan 8.310 nan 0.000 0.494 360 R N 2.173 122.755 120.500 0.136 0.000 2.275 360 R HA 0.027 4.366 4.340 -0.002 0.000 0.199 360 R C 1.744 178.184 176.300 0.233 0.000 0.989 360 R CA 1.235 57.394 56.100 0.099 0.000 1.016 360 R CB -0.053 30.227 30.300 -0.033 0.000 0.918 360 R HN 0.858 nan 8.270 nan 0.000 0.473 361 T N -4.481 110.216 114.554 0.239 0.000 2.971 361 T HA 0.215 4.564 4.350 -0.002 0.000 0.252 361 T C 0.660 175.568 174.700 0.346 0.000 1.022 361 T CA -0.251 62.034 62.100 0.309 0.000 0.980 361 T CB 0.727 69.695 68.868 0.167 0.000 1.044 361 T HN -0.164 nan 8.240 nan 0.000 0.501 362 S N 0.823 116.646 115.700 0.205 0.000 2.538 362 S HA 0.642 5.111 4.470 -0.002 0.000 0.288 362 S C -0.463 173.962 174.600 -0.291 0.000 1.108 362 S CA -0.608 57.621 58.200 0.049 0.000 0.971 362 S CB 1.996 65.192 63.200 -0.006 0.000 1.041 362 S HN 0.267 nan 8.310 nan 0.000 0.483 363 V N 3.841 123.496 119.914 -0.432 0.000 2.655 363 V HA 0.171 4.290 4.120 -0.002 0.000 0.300 363 V C 0.247 175.877 176.094 -0.773 0.000 1.044 363 V CA 0.422 62.085 62.300 -1.060 0.000 1.095 363 V CB 0.526 32.041 31.823 -0.513 0.000 0.952 363 V HN 0.799 nan 8.190 nan 0.000 0.485 364 E N 2.516 122.145 120.200 -0.953 0.000 2.222 364 E HA 0.439 4.788 4.350 -0.002 0.000 0.267 364 E C -0.465 175.993 176.600 -0.238 0.000 0.884 364 E CA -0.516 55.667 56.400 -0.363 0.000 0.764 364 E CB 2.000 31.605 29.700 -0.159 0.000 1.169 364 E HN 0.793 nan 8.360 nan 0.000 0.413 365 S N 1.131 116.727 115.700 -0.174 0.000 2.600 365 S HA 0.283 4.752 4.470 -0.002 0.000 0.265 365 S C 1.268 175.729 174.600 -0.233 0.000 1.325 365 S CA -0.078 58.024 58.200 -0.164 0.000 1.002 365 S CB 1.490 64.617 63.200 -0.121 0.000 0.921 365 S HN 0.656 nan 8.310 nan 0.000 0.554 366 A N 1.777 124.348 122.820 -0.415 0.000 1.948 366 A HA -0.152 4.167 4.320 -0.002 0.000 0.220 366 A C 2.173 179.390 177.584 -0.611 0.000 1.177 366 A CA 1.807 53.388 52.037 -0.760 0.000 0.636 366 A CB -0.856 17.090 19.000 -1.756 0.000 0.815 366 A HN 0.915 nan 8.150 nan 0.000 0.449 367 K N -0.637 119.505 120.400 -0.431 0.000 2.103 367 K HA -0.095 4.224 4.320 -0.002 0.000 0.204 367 K C 1.919 178.460 176.600 -0.098 0.000 1.052 367 K CA 1.319 57.492 56.287 -0.190 0.000 0.945 367 K CB -0.147 32.332 32.500 -0.036 0.000 0.722 367 K HN 0.615 nan 8.250 nan 0.000 0.443 368 E N 0.786 120.925 120.200 -0.101 0.000 2.153 368 E HA -0.134 4.215 4.350 -0.002 0.000 0.194 368 E C 1.189 177.759 176.600 -0.050 0.000 0.988 368 E CA 0.814 57.177 56.400 -0.062 0.000 0.811 368 E CB 0.028 29.685 29.700 -0.072 0.000 0.746 368 E HN 0.240 nan 8.360 nan 0.000 0.466 369 L N 0.801 121.980 121.223 -0.073 0.000 2.688 369 L HA 0.079 4.418 4.340 -0.002 0.000 0.234 369 L C 0.026 176.908 176.870 0.019 0.000 1.192 369 L CA -0.224 54.601 54.840 -0.025 0.000 0.984 369 L CB -0.127 41.933 42.059 0.003 0.000 1.232 369 L HN 0.044 nan 8.230 nan 0.000 0.465 370 D N 1.264 121.668 120.400 0.007 0.000 2.723 370 D HA -0.204 4.435 4.640 -0.002 0.000 0.236 370 D C 1.072 177.462 176.300 0.150 0.000 1.138 370 D CA 1.090 55.137 54.000 0.079 0.000 0.676 370 D CB -0.929 39.937 40.800 0.110 0.000 1.069 370 D HN 0.651 nan 8.370 nan 0.000 0.430 371 G N -1.024 107.788 108.800 0.019 0.000 2.176 371 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.232 371 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.232 371 G C -0.053 174.877 174.900 0.050 0.000 0.986 371 G CA 0.098 45.268 45.100 0.116 0.000 0.643 371 G HN 0.772 nan 8.290 nan 0.000 0.522 372 Y N 2.521 122.702 120.300 -0.198 0.000 2.341 372 Y HA 0.599 5.148 4.550 -0.002 0.000 0.340 372 Y C 0.294 175.992 175.900 -0.337 0.000 0.997 372 Y CA -0.416 57.466 58.100 -0.363 0.000 1.149 372 Y CB 1.282 39.527 38.460 -0.359 0.000 1.171 372 Y HN 0.766 nan 8.280 nan 0.000 0.494 373 S N 3.399 118.397 115.700 -1.170 0.000 2.588 373 S HA 0.664 5.133 4.470 -0.002 0.000 0.269 373 S C 0.252 174.375 174.600 -0.796 0.000 1.157 373 S CA -0.535 57.010 58.200 -1.093 0.000 0.824 373 S CB 0.980 63.832 63.200 -0.579 0.000 1.126 373 S HN 0.980 nan 8.310 nan 0.000 0.464 374 A N 1.931 124.435 122.820 -0.527 0.000 1.908 374 A HA -0.047 4.272 4.320 -0.002 0.000 0.218 374 A C 2.304 179.831 177.584 -0.094 0.000 1.181 374 A CA 2.506 54.405 52.037 -0.229 0.000 0.627 374 A CB -1.589 17.312 19.000 -0.164 0.000 0.818 374 A HN 1.667 nan 8.150 nan 0.000 0.445 375 S N -2.211 113.489 115.700 -0.001 0.000 2.406 375 S HA -0.150 4.319 4.470 -0.002 0.000 0.228 375 S C 1.599 176.270 174.600 0.120 0.000 1.020 375 S CA 1.021 59.320 58.200 0.165 0.000 0.965 375 S CB -0.602 62.831 63.200 0.389 0.000 0.798 375 S HN 0.663 nan 8.310 nan 0.000 0.488 376 W N 1.299 122.491 121.300 -0.180 0.000 2.584 376 W HA 0.330 4.989 4.660 -0.001 0.000 0.264 376 W C 2.054 178.435 176.519 -0.230 0.000 1.264 376 W CA -0.324 56.863 57.345 -0.263 0.000 1.306 376 W CB -0.456 28.911 29.460 -0.156 0.000 1.110 376 W HN 0.197 nan 8.180 nan 0.000 0.606 377 V N -0.947 118.993 119.914 0.044 0.000 2.911 377 V HA 0.034 4.153 4.120 -0.002 0.000 0.237 377 V C 0.749 176.939 176.094 0.160 0.000 1.156 377 V CA 1.001 63.355 62.300 0.090 0.000 1.180 377 V CB 0.066 31.937 31.823 0.080 0.000 0.932 377 V HN -0.186 nan 8.190 nan 0.000 0.483 378 V N -0.702 119.263 119.914 0.086 0.000 2.572 378 V HA 0.498 4.617 4.120 -0.002 0.000 0.274 378 V C -2.521 173.571 176.094 -0.003 0.000 1.075 378 V CA -1.900 60.441 62.300 0.068 0.000 1.237 378 V CB 0.123 31.988 31.823 0.070 0.000 1.517 378 V HN 0.253 nan 8.190 nan 0.000 0.616 379 P HA 0.226 nan 4.420 nan 0.000 0.273 379 P C -0.040 177.311 177.300 0.086 0.000 1.250 379 P CA -0.196 62.910 63.100 0.010 0.000 0.793 379 P CB 0.720 32.447 31.700 0.045 0.000 1.011 380 F N 0.167 120.194 119.950 0.129 0.000 2.612 380 F HA 0.192 4.718 4.527 -0.002 0.000 0.389 380 F C 2.042 177.889 175.800 0.078 0.000 1.055 380 F CA 1.627 59.678 58.000 0.086 0.000 1.232 380 F CB -1.531 37.581 39.000 0.186 0.000 1.044 380 F HN 0.714 nan 8.300 nan 0.000 0.560 381 G N 2.168 111.079 108.800 0.185 0.000 2.153 381 G HA2 -0.093 3.865 3.960 -0.002 0.000 0.252 381 G HA3 -0.093 3.865 3.960 -0.002 0.000 0.252 381 G C 0.437 175.331 174.900 -0.010 0.000 0.994 381 G CA -0.069 45.086 45.100 0.091 0.000 0.698 381 G HN 1.157 nan 8.290 nan 0.000 0.521 382 A N 0.094 122.920 122.820 0.010 0.000 2.587 382 A HA 0.497 4.816 4.320 -0.002 0.000 0.233 382 A C 0.965 178.451 177.584 -0.163 0.000 1.049 382 A CA 1.375 53.378 52.037 -0.057 0.000 0.754 382 A CB 0.163 19.174 19.000 0.018 0.000 0.977 382 A HN 1.677 nan 8.150 nan 0.000 0.509 383 R N 0.933 121.261 120.500 -0.287 0.000 2.651 383 R HA 0.753 5.092 4.340 -0.002 0.000 0.278 383 R C -1.243 174.801 176.300 -0.427 0.000 1.010 383 R CA 0.016 55.911 56.100 -0.340 0.000 0.896 383 R CB 0.856 30.916 30.300 -0.399 0.000 1.211 383 R HN 1.200 nan 8.270 nan 0.000 0.456 384 A N 2.989 125.609 122.820 -0.333 0.000 2.342 384 A HA 0.711 5.029 4.320 -0.002 0.000 0.323 384 A C -1.531 175.774 177.584 -0.465 0.000 1.125 384 A CA -0.699 51.054 52.037 -0.474 0.000 0.785 384 A CB 0.892 19.744 19.000 -0.247 0.000 1.221 384 A HN 0.558 nan 8.150 nan 0.000 0.463 385 Y N 0.844 120.885 120.300 -0.432 0.000 2.335 385 Y HA 0.593 5.141 4.550 -0.002 0.000 0.338 385 Y C -0.872 174.716 175.900 -0.519 0.000 0.977 385 Y CA -1.580 56.345 58.100 -0.292 0.000 1.114 385 Y CB 1.120 39.590 38.460 0.017 0.000 1.182 385 Y HN 0.498 nan 8.280 nan 0.000 0.463 386 F N 2.144 122.212 119.950 0.197 0.000 2.375 386 F HA 0.447 4.973 4.527 -0.002 0.000 0.361 386 F C 0.200 176.035 175.800 0.059 0.000 1.117 386 F CA -1.132 56.929 58.000 0.103 0.000 1.037 386 F CB 1.034 40.105 39.000 0.118 0.000 1.192 386 F HN 0.406 nan 8.300 nan 0.000 0.452 387 E N 1.237 121.531 120.200 0.156 0.000 2.214 387 E HA 0.541 4.890 4.350 -0.002 0.000 0.274 387 E C -0.650 175.990 176.600 0.067 0.000 0.977 387 E CA -0.857 55.597 56.400 0.090 0.000 0.827 387 E CB 1.639 31.404 29.700 0.107 0.000 1.130 387 E HN 0.369 nan 8.360 nan 0.000 0.394 388 T N 3.003 117.590 114.554 0.055 0.000 2.823 388 T HA 0.541 4.890 4.350 -0.002 0.000 0.279 388 T C -0.203 174.520 174.700 0.038 0.000 0.998 388 T CA -0.697 61.427 62.100 0.041 0.000 0.994 388 T CB 0.557 69.453 68.868 0.047 0.000 0.960 388 T HN 0.446 nan 8.240 nan 0.000 0.448 389 M N 1.511 121.129 119.600 0.030 0.000 2.550 389 M HA 0.776 5.255 4.480 -0.002 0.000 0.292 389 M C -1.427 174.884 176.300 0.019 0.000 1.221 389 M CA -1.204 54.113 55.300 0.028 0.000 0.873 389 M CB 2.241 34.859 32.600 0.030 0.000 1.727 389 M HN 0.276 nan 8.290 nan 0.000 0.459 390 Q N 1.480 121.289 119.800 0.016 0.000 2.348 390 Q HA 0.576 4.915 4.340 -0.002 0.000 0.265 390 Q C -2.021 173.983 176.000 0.008 0.000 0.998 390 Q CA -0.094 55.716 55.803 0.012 0.000 0.831 390 Q CB 1.668 30.413 28.738 0.011 0.000 1.251 390 Q HN 0.897 nan 8.270 nan 0.000 0.456 391 c N 3.757 122.360 118.600 0.006 0.000 2.411 391 c HA 0.385 4.954 4.570 -0.002 0.000 0.330 391 c C 1.306 175.397 174.090 0.002 0.000 1.224 391 c CA -0.728 55.603 56.329 0.003 0.000 1.770 391 c CB 1.464 43.975 42.510 0.002 0.000 2.297 391 c HN 0.950 nan 8.230 nan 0.000 0.507 392 K N 1.148 121.548 120.400 -0.000 0.000 2.281 392 K HA -0.133 4.186 4.320 -0.002 0.000 0.203 392 K C 1.973 178.573 176.600 0.000 0.000 1.046 392 K CA 1.702 57.989 56.287 -0.001 0.000 0.938 392 K CB 0.048 32.547 32.500 -0.002 0.000 0.737 392 K HN 0.829 nan 8.250 nan 0.000 0.458 393 S N -0.249 115.451 115.700 -0.000 0.000 2.562 393 S HA -0.036 4.433 4.470 -0.002 0.000 0.221 393 S C 0.245 174.846 174.600 0.002 0.000 0.975 393 S CA 0.046 58.247 58.200 0.000 0.000 0.918 393 S CB 0.147 63.346 63.200 -0.001 0.000 0.772 393 S HN 0.171 nan 8.310 nan 0.000 0.531 394 E N -0.035 120.167 120.200 0.003 0.000 2.321 394 E HA 0.422 4.771 4.350 -0.002 0.000 0.278 394 E C 0.066 176.670 176.600 0.007 0.000 0.902 394 E CA -0.679 55.724 56.400 0.005 0.000 0.758 394 E CB 1.218 30.922 29.700 0.006 0.000 1.213 394 E HN -0.182 nan 8.360 nan 0.000 0.426 395 K N 1.859 122.264 120.400 0.008 0.000 2.103 395 K HA 0.075 4.394 4.320 -0.002 0.000 0.204 395 K C -0.169 176.438 176.600 0.011 0.000 1.052 395 K CA 0.816 57.108 56.287 0.008 0.000 0.945 395 K CB 0.056 32.560 32.500 0.008 0.000 0.722 395 K HN 0.584 nan 8.250 nan 0.000 0.443 396 E N 1.975 122.183 120.200 0.014 0.000 2.366 396 E HA 0.110 4.459 4.350 -0.002 0.000 0.266 396 E C -2.379 174.232 176.600 0.019 0.000 1.051 396 E CA -2.062 54.349 56.400 0.018 0.000 0.884 396 E CB 0.279 29.992 29.700 0.022 0.000 1.006 396 E HN -0.022 nan 8.360 nan 0.000 0.417 397 P HA -0.006 nan 4.420 nan 0.000 0.267 397 P C -0.736 176.578 177.300 0.023 0.000 1.200 397 P CA 0.490 63.605 63.100 0.024 0.000 0.772 397 P CB 0.457 32.176 31.700 0.031 0.000 0.855 398 L N 2.104 123.336 121.223 0.015 0.000 2.346 398 L HA 0.510 4.849 4.340 -0.002 0.000 0.276 398 L C -0.300 176.561 176.870 -0.015 0.000 1.006 398 L CA -1.112 53.729 54.840 0.001 0.000 0.817 398 L CB 2.009 44.067 42.059 -0.002 0.000 1.272 398 L HN 0.050 nan 8.230 nan 0.000 0.421 399 V N 3.049 122.926 119.914 -0.061 0.000 2.547 399 V HA 0.566 4.685 4.120 -0.002 0.000 0.299 399 V C -0.232 175.768 176.094 -0.156 0.000 1.040 399 V CA -0.616 61.604 62.300 -0.133 0.000 0.913 399 V CB 1.976 33.605 31.823 -0.324 0.000 0.992 399 V HN 0.707 nan 8.190 nan 0.000 0.449 400 R N 2.467 122.910 120.500 -0.094 0.000 2.621 400 R HA 0.779 5.118 4.340 -0.002 0.000 0.284 400 R C -1.060 175.224 176.300 -0.027 0.000 0.998 400 R CA -0.451 55.609 56.100 -0.068 0.000 0.895 400 R CB 1.986 32.278 30.300 -0.014 0.000 1.195 400 R HN 0.838 nan 8.270 nan 0.000 0.450 401 A N 4.857 127.646 122.820 -0.051 0.000 2.318 401 A HA 0.604 4.923 4.320 -0.002 0.000 0.324 401 A C -1.353 176.138 177.584 -0.155 0.000 1.170 401 A CA -0.653 51.336 52.037 -0.081 0.000 0.810 401 A CB 0.974 19.993 19.000 0.032 0.000 1.198 401 A HN 0.410 nan 8.150 nan 0.000 0.484 402 L N 3.561 124.643 121.223 -0.235 0.000 2.349 402 L HA 0.508 4.847 4.340 -0.002 0.000 0.278 402 L C -0.474 176.167 176.870 -0.381 0.000 0.996 402 L CA -0.118 54.600 54.840 -0.203 0.000 0.825 402 L CB 0.964 43.004 42.059 -0.032 0.000 1.243 402 L HN 0.616 nan 8.230 nan 0.000 0.412 403 I N 3.659 124.030 120.570 -0.331 0.000 2.382 403 I HA 0.259 4.428 4.170 -0.002 0.000 0.285 403 I C 0.118 176.081 176.117 -0.257 0.000 1.007 403 I CA -0.551 60.523 61.300 -0.377 0.000 1.142 403 I CB 0.768 38.526 38.000 -0.404 0.000 1.289 403 I HN 0.691 nan 8.210 nan 0.000 0.453 404 N N 4.926 123.460 118.700 -0.277 0.000 2.716 404 N HA -0.235 4.504 4.740 -0.002 0.000 0.250 404 N C -0.346 175.144 175.510 -0.035 0.000 1.033 404 N CA 0.725 53.722 53.050 -0.088 0.000 0.727 404 N CB -0.726 37.744 38.487 -0.029 0.000 0.950 404 N HN 0.741 nan 8.380 nan 0.000 0.541 405 D N -2.953 117.373 120.400 -0.123 0.000 2.876 405 D HA -0.201 4.438 4.640 -0.002 0.000 0.196 405 D C 0.354 176.612 176.300 -0.071 0.000 1.014 405 D CA 1.189 55.162 54.000 -0.046 0.000 1.012 405 D CB -0.721 40.106 40.800 0.045 0.000 1.080 405 D HN 0.680 nan 8.370 nan 0.000 0.438 406 R N 1.201 121.632 120.500 -0.115 0.000 2.265 406 R HA 0.401 4.740 4.340 -0.002 0.000 0.314 406 R C -0.218 176.037 176.300 -0.076 0.000 1.053 406 R CA -0.366 55.679 56.100 -0.092 0.000 0.931 406 R CB 0.852 31.101 30.300 -0.085 0.000 1.024 406 R HN -0.164 nan 8.270 nan 0.000 0.457 407 V N 6.119 126.004 119.914 -0.048 0.000 2.421 407 V HA 0.040 4.159 4.120 -0.002 0.000 0.271 407 V C -0.007 176.056 176.094 -0.052 0.000 1.031 407 V CA -0.078 62.192 62.300 -0.049 0.000 1.032 407 V CB 1.036 32.841 31.823 -0.030 0.000 1.009 407 V HN 0.492 nan 8.190 nan 0.000 0.477 408 V N 8.856 128.716 119.914 -0.091 0.000 2.333 408 V HA 0.275 4.394 4.120 -0.002 0.000 0.274 408 V C -2.046 173.986 176.094 -0.103 0.000 1.028 408 V CA -1.848 60.385 62.300 -0.112 0.000 0.851 408 V CB 1.285 32.971 31.823 -0.229 0.000 1.000 408 V HN 0.745 nan 8.190 nan 0.000 0.456 409 P HA 0.130 nan 4.420 nan 0.000 0.265 409 P C -0.160 177.065 177.300 -0.125 0.000 1.193 409 P CA 0.063 63.100 63.100 -0.104 0.000 0.765 409 P CB 0.492 32.126 31.700 -0.109 0.000 0.823 410 L N 3.429 124.584 121.223 -0.114 0.000 2.453 410 L HA 0.271 4.610 4.340 -0.002 0.000 0.261 410 L C 1.007 177.798 176.870 -0.131 0.000 1.179 410 L CA -0.187 54.639 54.840 -0.024 0.000 0.813 410 L CB 0.167 42.232 42.059 0.009 0.000 1.110 410 L HN 0.457 nan 8.230 nan 0.000 0.466 411 H N -0.013 119.111 119.070 0.090 0.000 2.679 411 H HA 0.322 4.877 4.556 -0.002 0.000 0.367 411 H C 0.573 175.957 175.328 0.094 0.000 1.162 411 H CA 0.314 56.400 56.048 0.064 0.000 1.181 411 H CB 2.174 31.950 29.762 0.023 0.000 1.693 411 H HN 0.770 nan 8.280 nan 0.000 0.538 412 G N 0.686 109.587 108.800 0.168 0.000 2.195 412 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.246 412 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.246 412 G C 0.227 175.178 174.900 0.086 0.000 0.984 412 G CA 0.167 45.334 45.100 0.110 0.000 0.633 412 G HN 0.905 nan 8.290 nan 0.000 0.525 413 c N -1.332 117.324 118.600 0.094 0.000 3.171 413 c HA 0.758 5.327 4.570 -0.002 0.000 0.308 413 c C -0.217 173.899 174.090 0.044 0.000 1.334 413 c CA -1.002 55.378 56.329 0.085 0.000 1.473 413 c CB 1.861 44.465 42.510 0.157 0.000 1.866 413 c HN 0.353 nan 8.230 nan 0.000 0.465 414 D N 1.610 122.031 120.400 0.035 0.000 2.383 414 D HA 0.246 4.885 4.640 -0.002 0.000 0.245 414 D C 0.254 176.556 176.300 0.004 0.000 1.263 414 D CA 0.483 54.491 54.000 0.013 0.000 0.936 414 D CB 0.903 41.712 40.800 0.015 0.000 1.053 414 D HN 0.735 nan 8.370 nan 0.000 0.507 415 V N 3.913 123.815 119.914 -0.020 0.000 2.649 415 V HA 0.276 4.395 4.120 -0.002 0.000 0.292 415 V C 0.053 176.131 176.094 -0.028 0.000 1.055 415 V CA -0.527 61.753 62.300 -0.033 0.000 1.023 415 V CB 1.153 32.933 31.823 -0.072 0.000 0.992 415 V HN 0.586 nan 8.190 nan 0.000 0.480 416 D N 4.866 125.252 120.400 -0.024 0.000 2.478 416 D HA 0.164 4.803 4.640 -0.002 0.000 0.269 416 D C 1.011 177.298 176.300 -0.021 0.000 1.232 416 D CA -0.051 53.938 54.000 -0.018 0.000 1.059 416 D CB 0.446 41.239 40.800 -0.013 0.000 1.104 416 D HN 0.669 nan 8.370 nan 0.000 0.566 417 K N -0.572 119.819 120.400 -0.015 0.000 2.442 417 K HA -0.063 4.256 4.320 -0.002 0.000 0.198 417 K C 1.180 177.770 176.600 -0.016 0.000 1.044 417 K CA 1.007 57.285 56.287 -0.014 0.000 0.948 417 K CB -0.362 32.133 32.500 -0.009 0.000 0.762 417 K HN 0.411 nan 8.250 nan 0.000 0.472 418 L N 0.477 121.689 121.223 -0.018 0.000 2.667 418 L HA 0.247 4.586 4.340 -0.002 0.000 0.232 418 L C 0.700 177.554 176.870 -0.027 0.000 1.138 418 L CA 0.234 55.063 54.840 -0.019 0.000 0.921 418 L CB 0.413 42.463 42.059 -0.015 0.000 1.180 418 L HN 0.572 nan 8.230 nan 0.000 0.487 419 G N 1.095 109.874 108.800 -0.035 0.000 2.143 419 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.248 419 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.248 419 G C 0.237 175.100 174.900 -0.062 0.000 0.991 419 G CA -0.005 45.064 45.100 -0.052 0.000 0.689 419 G HN 0.404 nan 8.290 nan 0.000 0.522 420 R N -1.226 119.243 120.500 -0.051 0.000 2.643 420 R HA 0.756 5.095 4.340 -0.002 0.000 0.272 420 R C -0.155 176.116 176.300 -0.048 0.000 0.995 420 R CA -0.409 55.654 56.100 -0.060 0.000 1.032 420 R CB 1.442 31.718 30.300 -0.040 0.000 1.126 420 R HN 0.193 nan 8.270 nan 0.000 0.505 421 c N 0.679 119.244 118.600 -0.057 0.000 2.707 421 c HA 0.368 4.937 4.570 -0.002 0.000 0.313 421 c C -0.195 173.906 174.090 0.018 0.000 1.209 421 c CA -0.991 55.339 56.329 0.001 0.000 1.635 421 c CB 1.882 44.430 42.510 0.065 0.000 2.206 421 c HN 0.715 nan 8.230 nan 0.000 0.485 422 K N 1.156 121.583 120.400 0.045 0.000 2.382 422 K HA 0.089 4.408 4.320 -0.002 0.000 0.275 422 K C 0.932 177.589 176.600 0.095 0.000 1.009 422 K CA -0.269 56.049 56.287 0.052 0.000 0.970 422 K CB 0.413 32.941 32.500 0.046 0.000 0.934 422 K HN 0.527 nan 8.250 nan 0.000 0.479 423 L N 3.608 124.883 121.223 0.087 0.000 1.997 423 L HA -0.316 4.023 4.340 -0.002 0.000 0.216 423 L C 1.531 178.487 176.870 0.142 0.000 1.074 423 L CA 2.028 56.946 54.840 0.130 0.000 0.763 423 L CB -0.384 41.727 42.059 0.087 0.000 0.890 423 L HN 0.659 nan 8.230 nan 0.000 0.434 424 N N -0.495 118.256 118.700 0.085 0.000 2.166 424 N HA -0.196 4.542 4.740 -0.002 0.000 0.186 424 N C 1.583 177.130 175.510 0.063 0.000 1.019 424 N CA 1.474 54.560 53.050 0.059 0.000 0.856 424 N CB -0.459 38.049 38.487 0.036 0.000 0.993 424 N HN 0.484 nan 8.380 nan 0.000 0.426 425 D N 0.093 120.543 120.400 0.084 0.000 2.117 425 D HA -0.118 4.521 4.640 -0.002 0.000 0.198 425 D C 1.715 178.089 176.300 0.122 0.000 0.982 425 D CA 0.466 54.516 54.000 0.083 0.000 0.828 425 D CB -0.188 40.661 40.800 0.081 0.000 0.967 425 D HN 0.122 nan 8.370 nan 0.000 0.464 426 F N 0.591 120.547 119.950 0.009 0.000 2.134 426 F HA -0.135 4.391 4.527 -0.002 0.000 0.299 426 F C 2.077 177.883 175.800 0.009 0.000 1.097 426 F CA 1.024 59.031 58.000 0.012 0.000 1.264 426 F CB -0.551 38.458 39.000 0.015 0.000 1.001 426 F HN -0.126 nan 8.300 nan 0.000 0.479 427 V N 1.099 120.930 119.914 -0.137 0.000 2.407 427 V HA -0.318 3.800 4.120 -0.002 0.000 0.248 427 V C 2.515 178.499 176.094 -0.183 0.000 1.055 427 V CA 2.245 64.402 62.300 -0.238 0.000 1.049 427 V CB -0.905 30.870 31.823 -0.080 0.000 0.662 427 V HN 0.375 nan 8.190 nan 0.000 0.455 428 K N 0.637 120.984 120.400 -0.088 0.000 2.147 428 K HA -0.145 4.174 4.320 -0.002 0.000 0.205 428 K C 2.040 178.603 176.600 -0.062 0.000 1.049 428 K CA 1.647 57.902 56.287 -0.054 0.000 0.936 428 K CB -0.517 31.975 32.500 -0.013 0.000 0.722 428 K HN 0.495 nan 8.250 nan 0.000 0.446 429 G N 0.819 109.568 108.800 -0.086 0.000 2.534 429 G HA2 -0.092 3.867 3.960 -0.002 0.000 0.217 429 G HA3 -0.092 3.867 3.960 -0.002 0.000 0.217 429 G C 1.031 175.879 174.900 -0.087 0.000 1.128 429 G CA 0.137 45.201 45.100 -0.060 0.000 0.784 429 G HN 0.236 nan 8.290 nan 0.000 0.542 430 L N 2.359 123.472 121.223 -0.184 0.000 2.779 430 L HA 0.090 4.428 4.340 -0.002 0.000 0.239 430 L C 2.411 179.254 176.870 -0.045 0.000 1.245 430 L CA 0.086 54.836 54.840 -0.150 0.000 1.064 430 L CB 0.017 41.891 42.059 -0.308 0.000 1.350 430 L HN 0.292 nan 8.230 nan 0.000 0.455 431 S N -1.118 114.581 115.700 -0.001 0.000 2.419 431 S HA -0.253 4.216 4.470 -0.002 0.000 0.235 431 S C 1.568 176.211 174.600 0.072 0.000 1.019 431 S CA 0.697 58.909 58.200 0.021 0.000 0.982 431 S CB -0.469 62.754 63.200 0.037 0.000 0.789 431 S HN 0.726 nan 8.310 nan 0.000 0.490 432 W N 2.464 123.735 121.300 -0.048 0.000 2.408 432 W HA 0.172 4.831 4.660 -0.002 0.000 0.311 432 W C 2.622 179.114 176.519 -0.046 0.000 1.190 432 W CA 1.261 58.589 57.345 -0.029 0.000 1.321 432 W CB -0.650 28.802 29.460 -0.014 0.000 1.143 432 W HN 0.315 nan 8.180 nan 0.000 0.501 433 A N 0.723 123.596 122.820 0.088 0.000 1.933 433 A HA -0.162 4.156 4.320 -0.002 0.000 0.218 433 A C 2.017 179.448 177.584 -0.254 0.000 1.175 433 A CA 1.619 53.569 52.037 -0.147 0.000 0.628 433 A CB -0.759 18.247 19.000 0.009 0.000 0.814 433 A HN 0.371 nan 8.150 nan 0.000 0.444 434 R N 0.238 120.637 120.500 -0.168 0.000 2.193 434 R HA -0.081 4.258 4.340 -0.002 0.000 0.229 434 R C 1.774 177.973 176.300 -0.169 0.000 1.110 434 R CA 1.447 57.446 56.100 -0.169 0.000 0.988 434 R CB -0.259 29.972 30.300 -0.115 0.000 0.871 434 R HN 0.684 nan 8.270 nan 0.000 0.458 435 S N -1.308 114.285 115.700 -0.178 0.000 2.572 435 S HA 0.186 4.654 4.470 -0.002 0.000 0.228 435 S C 1.112 175.629 174.600 -0.138 0.000 0.963 435 S CA 0.181 58.318 58.200 -0.105 0.000 0.939 435 S CB 0.987 64.140 63.200 -0.078 0.000 0.804 435 S HN 0.423 nan 8.310 nan 0.000 0.480 436 G N 0.805 109.366 108.800 -0.399 0.000 2.160 436 G HA2 0.074 4.033 3.960 -0.002 0.000 0.251 436 G HA3 0.074 4.033 3.960 -0.002 0.000 0.251 436 G C 1.122 175.717 174.900 -0.509 0.000 1.008 436 G CA 0.239 45.027 45.100 -0.519 0.000 0.724 436 G HN 1.675 nan 8.290 nan 0.000 0.514 437 G N 0.445 108.666 108.800 -0.965 0.000 2.614 437 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.303 437 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.303 437 G C 0.633 175.235 174.900 -0.496 0.000 1.270 437 G CA 1.026 45.138 45.100 -1.646 0.000 0.988 437 G HN 2.177 nan 8.290 nan 0.000 0.551 438 N N -0.102 118.512 118.700 -0.142 0.000 2.376 438 N HA 0.169 4.908 4.740 -0.002 0.000 0.249 438 N C 1.279 176.823 175.510 0.058 0.000 1.140 438 N CA 0.265 53.353 53.050 0.064 0.000 0.870 438 N CB 0.137 38.730 38.487 0.176 0.000 1.124 438 N HN 0.741 nan 8.380 nan 0.000 0.505 439 W N 1.428 122.642 121.300 -0.142 0.000 2.350 439 W HA -0.079 4.579 4.660 -0.002 0.000 0.289 439 W C 1.461 177.923 176.519 -0.094 0.000 1.215 439 W CA 1.668 58.939 57.345 -0.123 0.000 1.236 439 W CB -0.195 29.211 29.460 -0.091 0.000 1.130 439 W HN 0.339 nan 8.180 nan 0.000 0.541 440 G N 0.713 109.567 108.800 0.089 0.000 2.450 440 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.220 440 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.220 440 G C 1.270 176.109 174.900 -0.102 0.000 1.130 440 G CA 0.846 45.986 45.100 0.066 0.000 0.760 440 G HN 0.360 nan 8.290 nan 0.000 0.557 441 E N -0.068 120.044 120.200 -0.147 0.000 2.401 441 E HA -0.098 4.251 4.350 -0.002 0.000 0.199 441 E C 2.338 178.728 176.600 -0.350 0.000 1.023 441 E CA 0.406 56.704 56.400 -0.170 0.000 0.859 441 E CB -0.330 29.312 29.700 -0.097 0.000 0.780 441 E HN 0.442 nan 8.360 nan 0.000 0.523 442 c N 0.474 118.637 118.600 -0.727 0.000 2.410 442 c HA -0.111 4.458 4.570 -0.002 0.000 0.281 442 c C 1.185 174.699 174.090 -0.959 0.000 1.318 442 c CA 0.598 56.236 56.329 -1.151 0.000 1.776 442 c CB -0.978 40.148 42.510 -2.307 0.000 1.942 442 c HN 0.155 nan 8.230 nan 0.000 0.508 443 F N 0.000 119.840 119.950 -0.184 0.000 2.286 443 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 443 F CA 0.000 57.931 58.000 -0.115 0.000 1.383 443 F CB 0.000 38.939 39.000 -0.101 0.000 1.145 443 F HN 0.000 nan 8.300 nan 0.000 0.574