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 1qwo_1_A DATA FIRST_RESID 8 DATA SEQUENCE cDTVDLGYQc SPATSHLWGQ YSPFFSLEDE LSVSSKLPKD cRITLVQVLS DATA SEQUENCE RXGARYPTSS 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 0.000 174.043 174.090 -0.079 0.000 1.270 8 c CA 0.000 56.246 56.329 -0.139 0.000 1.963 8 c CB 0.000 42.365 42.510 -0.242 0.000 2.134 9 D N 1.793 122.295 120.400 0.170 0.000 2.408 9 D HA 0.577 5.216 4.640 -0.001 0.000 0.243 9 D C -0.090 176.336 176.300 0.209 0.000 1.075 9 D CA 0.529 54.723 54.000 0.323 0.000 0.832 9 D CB 1.316 42.508 40.800 0.653 0.000 1.162 9 D HN 0.461 nan 8.370 nan 0.000 0.515 10 T N -0.371 114.289 114.554 0.177 0.000 2.924 10 T HA 0.332 4.681 4.350 -0.001 0.000 0.291 10 T C 1.250 176.051 174.700 0.168 0.000 1.045 10 T CA -0.774 61.407 62.100 0.136 0.000 1.015 10 T CB 1.259 70.181 68.868 0.089 0.000 1.103 10 T HN 0.050 nan 8.240 nan 0.000 0.496 11 V N 1.161 121.152 119.914 0.129 0.000 2.252 11 V HA -0.181 3.938 4.120 -0.001 0.000 0.249 11 V C 2.350 178.549 176.094 0.176 0.000 1.056 11 V CA 2.251 64.631 62.300 0.133 0.000 1.022 11 V CB -0.611 31.262 31.823 0.082 0.000 0.641 11 V HN 0.912 nan 8.190 nan 0.000 0.445 12 D N -0.520 119.963 120.400 0.139 0.000 2.137 12 D HA 0.011 4.650 4.640 -0.001 0.000 0.202 12 D C 1.907 178.310 176.300 0.172 0.000 0.970 12 D CA 1.125 55.208 54.000 0.139 0.000 0.837 12 D CB 0.128 40.975 40.800 0.079 0.000 0.981 12 D HN 0.363 nan 8.370 nan 0.000 0.475 13 L N -0.343 120.960 121.223 0.133 0.000 2.616 13 L HA 0.258 4.597 4.340 -0.001 0.000 0.229 13 L C 1.441 178.315 176.870 0.007 0.000 1.110 13 L CA 0.042 54.918 54.840 0.060 0.000 0.884 13 L CB 0.197 42.272 42.059 0.026 0.000 1.115 13 L HN 0.039 nan 8.230 nan 0.000 0.481 14 G N 0.445 109.351 108.800 0.178 0.000 2.552 14 G HA2 -0.392 3.567 3.960 -0.001 0.000 0.265 14 G HA3 -0.392 3.567 3.960 -0.001 0.000 0.265 14 G C -0.598 174.434 174.900 0.219 0.000 1.234 14 G CA 0.044 45.257 45.100 0.189 0.000 0.944 14 G HN 0.138 nan 8.290 nan 0.000 0.568 15 Y N 2.231 122.610 120.300 0.132 0.000 2.383 15 Y HA 0.603 5.152 4.550 -0.001 0.000 0.344 15 Y C 1.232 177.240 175.900 0.179 0.000 0.986 15 Y CA -0.007 58.219 58.100 0.210 0.000 1.175 15 Y CB 1.199 39.845 38.460 0.310 0.000 1.152 15 Y HN 0.366 nan 8.280 nan 0.000 0.511 16 Q N 3.993 123.617 119.800 -0.292 0.000 2.149 16 Q HA 0.209 4.548 4.340 -0.001 0.000 0.221 16 Q C -0.325 175.427 176.000 -0.413 0.000 0.807 16 Q CA 0.076 55.743 55.803 -0.226 0.000 1.000 16 Q CB 0.351 29.016 28.738 -0.122 0.000 1.157 16 Q HN 0.532 nan 8.270 nan 0.000 0.487 17 c N 1.608 119.779 118.600 -0.715 0.000 2.463 17 c HA 0.285 4.854 4.570 -0.001 0.000 0.380 17 c C 1.177 175.030 174.090 -0.394 0.000 1.264 17 c CA -0.028 55.995 56.329 -0.511 0.000 2.161 17 c CB 0.424 42.641 42.510 -0.487 0.000 2.515 17 c HN 0.567 nan 8.230 nan 0.000 0.565 18 S N 2.574 118.101 115.700 -0.290 0.000 3.559 18 S HA -0.135 4.334 4.470 -0.001 0.000 0.369 18 S C -1.302 173.050 174.600 -0.413 0.000 0.987 18 S CA 0.739 58.780 58.200 -0.266 0.000 1.187 18 S CB -0.936 62.166 63.200 -0.165 0.000 0.914 18 S HN 0.855 nan 8.310 nan 0.000 0.480 19 P HA -0.058 nan 4.420 nan 0.000 0.220 19 P C 1.318 178.238 177.300 -0.634 0.000 1.148 19 P CA 1.434 63.977 63.100 -0.929 0.000 0.803 19 P CB -0.057 31.101 31.700 -0.903 0.000 0.782 20 A N -0.945 121.654 122.820 -0.369 0.000 2.216 20 A HA -0.029 4.291 4.320 -0.001 0.000 0.214 20 A C 1.906 179.442 177.584 -0.081 0.000 1.160 20 A CA 1.690 53.624 52.037 -0.173 0.000 0.725 20 A CB -1.080 17.767 19.000 -0.254 0.000 0.784 20 A HN 0.216 nan 8.150 nan 0.000 0.472 21 T N -1.491 112.861 114.554 -0.336 0.000 3.138 21 T HA -0.006 4.344 4.350 -0.001 0.000 0.245 21 T C 2.210 176.251 174.700 -1.098 0.000 0.982 21 T CA 0.869 62.628 62.100 -0.567 0.000 1.134 21 T CB -0.237 68.363 68.868 -0.447 0.000 1.032 21 T HN 0.644 nan 8.240 nan 0.000 0.442 22 S N 1.517 116.539 115.700 -1.130 0.000 2.474 22 S HA -0.092 4.378 4.470 -0.001 0.000 0.235 22 S C 1.315 175.328 174.600 -0.979 0.000 0.997 22 S CA 0.835 58.014 58.200 -1.703 0.000 0.949 22 S CB -0.808 61.953 63.200 -0.731 0.000 0.766 22 S HN 0.675 nan 8.310 nan 0.000 0.517 23 H N 0.272 118.846 119.070 -0.825 0.000 2.533 23 H HA 0.353 4.909 4.556 -0.001 0.000 0.271 23 H C 0.361 175.502 175.328 -0.312 0.000 1.000 23 H CA 0.035 55.645 56.048 -0.730 0.000 1.149 23 H CB 0.101 29.202 29.762 -1.102 0.000 1.375 23 H HN 0.351 nan 8.280 nan 0.000 0.582 24 L N 0.461 121.514 121.223 -0.283 0.000 3.141 24 L HA 0.107 4.446 4.340 -0.001 0.000 0.267 24 L C -0.032 177.020 176.870 0.303 0.000 1.281 24 L CA -0.234 54.617 54.840 0.019 0.000 1.037 24 L CB 0.320 42.420 42.059 0.069 0.000 1.407 24 L HN 0.435 nan 8.230 nan 0.000 0.566 25 W N 0.982 122.406 121.300 0.207 0.000 3.123 25 W HA 0.457 5.117 4.660 -0.001 0.000 0.383 25 W C 1.307 177.943 176.519 0.195 0.000 1.102 25 W CA -0.166 57.371 57.345 0.321 0.000 1.865 25 W CB -0.557 28.984 29.460 0.135 0.000 1.111 25 W HN 0.278 nan 8.180 nan 0.000 0.621 26 G N 2.537 111.492 108.800 0.260 0.000 2.611 26 G HA2 -0.412 3.548 3.960 -0.001 0.000 0.301 26 G HA3 -0.412 3.548 3.960 -0.001 0.000 0.301 26 G C 1.260 176.123 174.900 -0.062 0.000 1.233 26 G CA 1.059 46.172 45.100 0.023 0.000 0.993 26 G HN 0.259 nan 8.290 nan 0.000 0.553 27 Q N 0.302 119.941 119.800 -0.267 0.000 2.500 27 Q HA -0.027 4.312 4.340 -0.001 0.000 0.213 27 Q C 1.675 177.318 176.000 -0.596 0.000 0.974 27 Q CA 2.083 57.678 55.803 -0.347 0.000 0.918 27 Q CB -0.086 28.450 28.738 -0.336 0.000 0.980 27 Q HN 0.803 nan 8.270 nan 0.000 0.505 28 Y N 0.739 120.799 120.300 -0.400 0.000 2.457 28 Y HA 0.348 4.897 4.550 -0.001 0.000 0.263 28 Y C 0.601 176.367 175.900 -0.224 0.000 1.164 28 Y CA -1.122 56.509 58.100 -0.783 0.000 1.274 28 Y CB 0.310 38.502 38.460 -0.447 0.000 1.097 28 Y HN -0.074 nan 8.280 nan 0.000 0.523 29 S N 2.712 118.513 115.700 0.169 0.000 2.528 29 S HA 0.220 4.689 4.470 -0.001 0.000 0.277 29 S C -2.433 172.382 174.600 0.359 0.000 1.297 29 S CA -1.098 57.323 58.200 0.368 0.000 1.052 29 S CB 0.723 64.134 63.200 0.351 0.000 0.917 29 S HN -0.034 nan 8.310 nan 0.000 0.492 30 P HA 0.052 nan 4.420 nan 0.000 0.268 30 P C -0.104 177.466 177.300 0.450 0.000 1.205 30 P CA -0.408 62.985 63.100 0.488 0.000 0.771 30 P CB 0.185 32.052 31.700 0.277 0.000 0.858 31 F N 5.422 125.528 119.950 0.259 0.000 2.623 31 F HA 0.130 4.656 4.527 -0.001 0.000 0.386 31 F C -0.573 175.324 175.800 0.162 0.000 1.068 31 F CA 0.121 58.163 58.000 0.070 0.000 1.265 31 F CB -0.453 38.575 39.000 0.046 0.000 1.026 31 F HN 0.187 nan 8.300 nan 0.000 0.568 32 F N 3.358 122.722 119.950 -0.977 0.000 2.547 32 F HA 0.499 5.026 4.527 -0.001 0.000 0.316 32 F C -0.402 174.676 175.800 -1.203 0.000 1.121 32 F CA -1.336 56.041 58.000 -1.038 0.000 0.911 32 F CB 0.613 39.085 39.000 -0.880 0.000 1.179 32 F HN 0.464 nan 8.300 nan 0.000 0.443 33 S N 3.013 118.186 115.700 -0.878 0.000 2.533 33 S HA 0.297 4.766 4.470 -0.001 0.000 0.282 33 S C 0.239 174.637 174.600 -0.336 0.000 1.304 33 S CA -0.455 57.462 58.200 -0.472 0.000 1.063 33 S CB 0.207 63.330 63.200 -0.128 0.000 0.881 33 S HN 0.769 nan 8.310 nan 0.000 0.493 34 L N 3.392 124.406 121.223 -0.348 0.000 2.928 34 L HA 0.329 4.669 4.340 -0.001 0.000 0.246 34 L C 0.548 177.281 176.870 -0.229 0.000 1.239 34 L CA -0.238 54.363 54.840 -0.398 0.000 1.035 34 L CB -0.065 41.601 42.059 -0.656 0.000 1.360 34 L HN 0.609 nan 8.230 nan 0.000 0.529 35 E N 1.438 121.560 120.200 -0.129 0.000 2.652 35 E HA -0.157 4.193 4.350 -0.001 0.000 0.255 35 E C 0.400 176.958 176.600 -0.070 0.000 0.952 35 E CA 0.736 57.095 56.400 -0.069 0.000 0.947 35 E CB 0.060 29.742 29.700 -0.030 0.000 0.912 35 E HN 0.229 nan 8.360 nan 0.000 0.489 36 D N 1.941 122.310 120.400 -0.051 0.000 3.079 36 D HA -0.230 4.410 4.640 -0.001 0.000 0.214 36 D C -0.616 175.668 176.300 -0.027 0.000 1.145 36 D CA 1.153 55.135 54.000 -0.030 0.000 0.958 36 D CB -0.818 39.970 40.800 -0.020 0.000 1.117 36 D HN 0.538 nan 8.370 nan 0.000 0.416 37 E N 0.658 120.818 120.200 -0.066 0.000 2.081 37 E HA 0.416 4.766 4.350 -0.001 0.000 0.281 37 E C 0.883 177.518 176.600 0.058 0.000 0.986 37 E CA -0.433 55.938 56.400 -0.049 0.000 0.796 37 E CB 0.172 29.724 29.700 -0.247 0.000 1.085 37 E HN 0.223 nan 8.360 nan 0.000 0.398 38 L N 2.873 124.174 121.223 0.130 0.000 3.739 38 L HA -0.305 4.035 4.340 -0.001 0.000 0.442 38 L C -0.257 176.678 176.870 0.108 0.000 1.241 38 L CA 0.972 55.906 54.840 0.157 0.000 0.819 38 L CB -2.030 40.193 42.059 0.273 0.000 1.679 38 L HN 0.485 nan 8.230 nan 0.000 0.889 39 S N -1.316 114.418 115.700 0.057 0.000 2.565 39 S HA 0.615 5.085 4.470 -0.001 0.000 0.274 39 S C -0.100 174.507 174.600 0.011 0.000 1.144 39 S CA -0.285 57.932 58.200 0.029 0.000 0.849 39 S CB 1.804 65.011 63.200 0.011 0.000 1.103 39 S HN 0.516 nan 8.310 nan 0.000 0.455 40 V N 1.778 121.694 119.914 0.004 0.000 3.441 40 V HA 0.650 4.769 4.120 -0.001 0.000 0.300 40 V C 1.057 177.146 176.094 -0.008 0.000 1.091 40 V CA -0.135 62.163 62.300 -0.002 0.000 1.099 40 V CB 0.658 32.478 31.823 -0.006 0.000 1.138 40 V HN 0.994 nan 8.190 nan 0.000 0.471 41 S N 0.552 116.247 115.700 -0.009 0.000 2.568 41 S HA 0.116 4.585 4.470 -0.001 0.000 0.282 41 S C 1.323 175.917 174.600 -0.011 0.000 1.338 41 S CA 0.113 58.306 58.200 -0.012 0.000 1.045 41 S CB 0.669 63.861 63.200 -0.013 0.000 0.873 41 S HN 1.703 nan 8.310 nan 0.000 0.516 42 S N 3.151 118.846 115.700 -0.008 0.000 2.593 42 S HA 0.191 4.660 4.470 -0.001 0.000 0.217 42 S C 0.296 174.892 174.600 -0.006 0.000 0.966 42 S CA -0.257 57.945 58.200 0.004 0.000 0.914 42 S CB -0.254 62.961 63.200 0.025 0.000 0.776 42 S HN 0.689 nan 8.310 nan 0.000 0.523 43 K N 1.186 121.573 120.400 -0.021 0.000 2.414 43 K HA 0.138 4.458 4.320 -0.001 0.000 0.272 43 K C -0.244 176.334 176.600 -0.037 0.000 0.993 43 K CA -0.502 55.762 56.287 -0.039 0.000 0.964 43 K CB 0.255 32.733 32.500 -0.037 0.000 0.925 43 K HN 0.235 nan 8.250 nan 0.000 0.487 44 L N 4.977 126.166 121.223 -0.056 0.000 2.584 44 L HA 0.053 4.392 4.340 -0.001 0.000 0.272 44 L C -2.213 174.639 176.870 -0.030 0.000 1.195 44 L CA -0.914 53.901 54.840 -0.041 0.000 0.920 44 L CB -0.257 41.765 42.059 -0.062 0.000 1.173 44 L HN 0.447 nan 8.230 nan 0.000 0.489 45 P HA 0.052 nan 4.420 nan 0.000 0.270 45 P C -1.010 176.280 177.300 -0.017 0.000 1.223 45 P CA -0.429 62.662 63.100 -0.016 0.000 0.785 45 P CB 0.360 32.054 31.700 -0.010 0.000 0.923 46 K N 2.020 122.410 120.400 -0.016 0.000 2.511 46 K HA -0.107 4.213 4.320 -0.001 0.000 0.280 46 K C -0.071 176.522 176.600 -0.013 0.000 1.008 46 K CA 0.626 56.904 56.287 -0.016 0.000 1.050 46 K CB -0.276 32.216 32.500 -0.014 0.000 0.889 46 K HN 0.516 nan 8.250 nan 0.000 0.484 47 D N 1.069 121.461 120.400 -0.013 0.000 2.945 47 D HA -0.180 4.460 4.640 -0.001 0.000 0.225 47 D C -0.895 175.400 176.300 -0.008 0.000 1.158 47 D CA 0.792 54.786 54.000 -0.010 0.000 0.805 47 D CB -1.629 39.166 40.800 -0.008 0.000 1.098 47 D HN 0.385 nan 8.370 nan 0.000 0.426 48 c N 0.486 119.080 118.600 -0.009 0.000 2.493 48 c HA 0.711 5.280 4.570 -0.001 0.000 0.326 48 c C 0.656 174.744 174.090 -0.004 0.000 1.200 48 c CA -0.919 55.408 56.329 -0.004 0.000 1.739 48 c CB 2.429 44.938 42.510 -0.001 0.000 2.300 48 c HN 0.241 nan 8.230 nan 0.000 0.500 49 R N 2.419 122.921 120.500 0.003 0.000 2.561 49 R HA 0.547 4.887 4.340 -0.001 0.000 0.297 49 R C -0.927 175.386 176.300 0.022 0.000 0.969 49 R CA -0.579 55.525 56.100 0.005 0.000 0.879 49 R CB 0.737 31.037 30.300 0.000 0.000 1.178 49 R HN 0.684 nan 8.270 nan 0.000 0.445 50 I N 4.529 125.123 120.570 0.039 0.000 2.556 50 I HA -0.010 4.160 4.170 -0.001 0.000 0.284 50 I C 1.577 177.716 176.117 0.038 0.000 1.114 50 I CA 0.555 61.892 61.300 0.063 0.000 1.418 50 I CB 1.202 39.284 38.000 0.138 0.000 1.394 50 I HN 0.851 nan 8.210 nan 0.000 0.552 51 T N 3.926 118.501 114.554 0.034 0.000 2.990 51 T HA 0.309 4.658 4.350 -0.001 0.000 0.249 51 T C 0.281 174.999 174.700 0.029 0.000 1.039 51 T CA -0.061 62.054 62.100 0.026 0.000 1.036 51 T CB 0.485 69.369 68.868 0.026 0.000 0.994 51 T HN 0.458 nan 8.240 nan 0.000 0.489 52 L N 0.675 121.919 121.223 0.036 0.000 2.505 52 L HA 0.804 5.143 4.340 -0.001 0.000 0.259 52 L C -2.079 174.808 176.870 0.028 0.000 0.952 52 L CA -1.075 53.797 54.840 0.054 0.000 0.840 52 L CB 2.406 44.521 42.059 0.094 0.000 1.358 52 L HN -0.003 nan 8.230 nan 0.000 0.409 53 V N 3.531 123.454 119.914 0.014 0.000 2.760 53 V HA 0.576 4.695 4.120 -0.001 0.000 0.309 53 V C -1.233 174.932 176.094 0.118 0.000 1.077 53 V CA -0.234 62.045 62.300 -0.035 0.000 0.910 53 V CB 2.184 33.743 31.823 -0.439 0.000 1.008 53 V HN 0.938 nan 8.190 nan 0.000 0.424 54 Q N 4.681 124.593 119.800 0.186 0.000 2.307 54 Q HA 0.705 5.044 4.340 -0.001 0.000 0.262 54 Q C -1.684 174.448 176.000 0.220 0.000 0.961 54 Q CA -0.343 55.612 55.803 0.253 0.000 0.882 54 Q CB 2.032 30.959 28.738 0.316 0.000 1.264 54 Q HN 0.658 nan 8.270 nan 0.000 0.446 55 V N 4.907 124.847 119.914 0.042 0.000 2.483 55 V HA 0.513 4.632 4.120 -0.001 0.000 0.295 55 V C -0.921 175.110 176.094 -0.104 0.000 1.035 55 V CA -0.900 61.364 62.300 -0.061 0.000 0.896 55 V CB 1.492 33.066 31.823 -0.416 0.000 0.986 55 V HN 0.783 nan 8.190 nan 0.000 0.447 56 L N 4.310 125.493 121.223 -0.068 0.000 2.343 56 L HA 0.716 5.056 4.340 -0.001 0.000 0.278 56 L C -0.223 176.499 176.870 -0.247 0.000 0.996 56 L CA 0.415 55.156 54.840 -0.166 0.000 0.831 56 L CB 1.730 43.771 42.059 -0.030 0.000 1.232 56 L HN 0.684 nan 8.230 nan 0.000 0.413 57 S N 5.017 120.463 115.700 -0.424 0.000 2.482 57 S HA 0.645 5.115 4.470 -0.001 0.000 0.303 57 S C -0.132 174.383 174.600 -0.141 0.000 1.091 57 S CA -0.739 57.280 58.200 -0.302 0.000 1.057 57 S CB 1.184 64.107 63.200 -0.462 0.000 1.031 57 S HN 0.814 nan 8.310 nan 0.000 0.485 61 A N -0.343 122.241 122.820 -0.394 0.000 2.561 61 A HA 0.592 4.912 4.320 -0.001 0.000 0.234 61 A C 0.837 178.028 177.584 -0.654 0.000 1.055 61 A CA 1.226 52.641 52.037 -1.037 0.000 0.756 61 A CB -0.091 18.658 19.000 -0.419 0.000 0.986 61 A HN 1.371 nan 8.150 nan 0.000 0.505 62 R N 0.829 120.901 120.500 -0.713 0.000 2.817 62 R HA 0.641 4.980 4.340 -0.001 0.000 0.268 62 R C -1.449 174.810 176.300 -0.068 0.000 1.027 62 R CA -0.939 54.997 56.100 -0.273 0.000 0.928 62 R CB 0.531 30.817 30.300 -0.024 0.000 1.228 62 R HN 0.468 nan 8.270 nan 0.000 0.469 63 Y N 0.326 120.685 120.300 0.097 0.000 2.330 63 Y HA 0.245 4.794 4.550 -0.001 0.000 0.341 63 Y C -1.807 174.068 175.900 -0.041 0.000 1.278 63 Y CA -1.844 56.296 58.100 0.067 0.000 1.453 63 Y CB -0.060 38.402 38.460 0.004 0.000 1.342 63 Y HN 0.453 nan 8.280 nan 0.000 0.590 64 P HA 0.000 nan 4.420 nan 0.000 0.268 64 P C -0.289 176.931 177.300 -0.134 0.000 1.208 64 P CA -0.173 62.602 63.100 -0.543 0.000 0.777 64 P CB 0.196 31.519 31.700 -0.628 0.000 0.875 65 T N -1.635 112.868 114.554 -0.085 0.000 2.795 65 T HA 0.027 4.377 4.350 -0.001 0.000 0.314 65 T C 1.532 176.186 174.700 -0.076 0.000 1.069 65 T CA 0.283 62.370 62.100 -0.022 0.000 1.071 65 T CB -0.144 68.728 68.868 0.007 0.000 0.988 65 T HN 0.447 nan 8.240 nan 0.000 0.543 66 S N 1.009 116.683 115.700 -0.042 0.000 2.370 66 S HA -0.216 4.254 4.470 -0.001 0.000 0.226 66 S C 2.261 176.806 174.600 -0.092 0.000 1.033 66 S CA 1.418 59.585 58.200 -0.056 0.000 1.011 66 S CB -1.405 61.777 63.200 -0.031 0.000 0.852 66 S HN 1.027 nan 8.310 nan 0.000 0.457 67 S N 2.132 117.780 115.700 -0.088 0.000 2.383 67 S HA 0.023 4.493 4.470 -0.001 0.000 0.227 67 S C 1.877 176.361 174.600 -0.194 0.000 1.026 67 S CA 0.628 58.766 58.200 -0.105 0.000 0.981 67 S CB -0.403 62.759 63.200 -0.064 0.000 0.818 67 S HN 0.375 nan 8.310 nan 0.000 0.472 68 K N 1.252 121.488 120.400 -0.272 0.000 2.103 68 K HA 0.154 4.474 4.320 -0.001 0.000 0.204 68 K C 2.506 178.616 176.600 -0.816 0.000 1.052 68 K CA 0.998 56.942 56.287 -0.573 0.000 0.945 68 K CB -0.787 31.377 32.500 -0.561 0.000 0.722 68 K HN 0.444 nan 8.250 nan 0.000 0.443 69 S N 1.290 116.720 115.700 -0.450 0.000 2.382 69 S HA -0.153 4.317 4.470 -0.001 0.000 0.228 69 S C 1.974 176.442 174.600 -0.220 0.000 1.027 69 S CA 1.463 59.527 58.200 -0.226 0.000 0.991 69 S CB 0.019 63.189 63.200 -0.049 0.000 0.823 69 S HN 0.284 nan 8.310 nan 0.000 0.469 70 K N 0.942 121.220 120.400 -0.204 0.000 2.057 70 K HA -0.105 4.214 4.320 -0.001 0.000 0.207 70 K C 2.294 178.789 176.600 -0.174 0.000 1.049 70 K CA 1.414 57.604 56.287 -0.161 0.000 0.931 70 K CB -0.221 32.212 32.500 -0.112 0.000 0.714 70 K HN 0.279 nan 8.250 nan 0.000 0.440 71 K N -0.474 119.803 120.400 -0.206 0.000 2.057 71 K HA -0.176 4.144 4.320 -0.001 0.000 0.207 71 K C 1.932 178.515 176.600 -0.028 0.000 1.049 71 K CA 1.431 57.642 56.287 -0.127 0.000 0.931 71 K CB -0.133 32.279 32.500 -0.147 0.000 0.714 71 K HN 0.134 nan 8.250 nan 0.000 0.440 72 Y N 1.233 121.457 120.300 -0.126 0.000 2.200 72 Y HA -0.115 4.434 4.550 -0.001 0.000 0.290 72 Y C 2.355 178.051 175.900 -0.340 0.000 1.137 72 Y CA 0.991 59.005 58.100 -0.142 0.000 1.163 72 Y CB -0.762 37.682 38.460 -0.027 0.000 0.988 72 Y HN 0.089 nan 8.280 nan 0.000 0.518 73 K N 0.856 120.943 120.400 -0.522 0.000 2.057 73 K HA -0.229 4.090 4.320 -0.001 0.000 0.207 73 K C 2.298 178.765 176.600 -0.222 0.000 1.049 73 K CA 1.692 57.569 56.287 -0.683 0.000 0.931 73 K CB -0.117 31.986 32.500 -0.662 0.000 0.714 73 K HN 0.177 nan 8.250 nan 0.000 0.440 74 K N 0.579 120.900 120.400 -0.132 0.000 2.063 74 K HA -0.191 4.129 4.320 -0.001 0.000 0.208 74 K C 2.156 178.759 176.600 0.004 0.000 1.048 74 K CA 1.398 57.657 56.287 -0.047 0.000 0.928 74 K CB -0.147 32.333 32.500 -0.034 0.000 0.713 74 K HN 0.145 nan 8.250 nan 0.000 0.442 75 L N 0.971 122.214 121.223 0.033 0.000 2.027 75 L HA -0.110 4.230 4.340 -0.001 0.000 0.206 75 L C 2.048 178.985 176.870 0.112 0.000 1.074 75 L CA 1.343 56.233 54.840 0.083 0.000 0.745 75 L CB -0.406 41.728 42.059 0.125 0.000 0.898 75 L HN -0.014 nan 8.230 nan 0.000 0.433 76 V N -0.505 119.487 119.914 0.129 0.000 2.343 76 V HA -0.298 3.821 4.120 -0.001 0.000 0.247 76 V C 2.486 178.679 176.094 0.165 0.000 1.051 76 V CA 2.213 64.639 62.300 0.209 0.000 1.036 76 V CB -1.150 30.876 31.823 0.338 0.000 0.654 76 V HN 0.552 nan 8.190 nan 0.000 0.451 77 T N 0.429 115.044 114.554 0.100 0.000 2.746 77 T HA -0.177 4.173 4.350 -0.001 0.000 0.267 77 T C 2.054 176.804 174.700 0.083 0.000 1.039 77 T CA 1.705 63.854 62.100 0.082 0.000 1.142 77 T CB -0.422 68.469 68.868 0.038 0.000 0.866 77 T HN 0.582 nan 8.240 nan 0.000 0.444 78 A N 0.875 123.737 122.820 0.070 0.000 1.930 78 A HA 0.022 4.342 4.320 -0.001 0.000 0.217 78 A C 2.284 179.911 177.584 0.072 0.000 1.175 78 A CA 1.054 53.126 52.037 0.059 0.000 0.627 78 A CB -0.730 18.297 19.000 0.045 0.000 0.815 78 A HN 0.513 nan 8.150 nan 0.000 0.443 79 I N -0.514 120.118 120.570 0.103 0.000 2.179 79 I HA -0.329 3.840 4.170 -0.001 0.000 0.242 79 I C 2.737 178.957 176.117 0.172 0.000 1.088 79 I CA 1.660 63.032 61.300 0.119 0.000 1.357 79 I CB -0.365 37.736 38.000 0.169 0.000 1.051 79 I HN 0.432 nan 8.210 nan 0.000 0.409 80 Q N 0.193 120.128 119.800 0.225 0.000 2.224 80 Q HA -0.106 4.234 4.340 -0.001 0.000 0.203 80 Q C 2.274 178.398 176.000 0.207 0.000 0.970 80 Q CA 1.370 57.351 55.803 0.296 0.000 0.865 80 Q CB -0.135 28.720 28.738 0.195 0.000 0.922 80 Q HN 0.574 nan 8.270 nan 0.000 0.445 81 A N 0.649 123.541 122.820 0.120 0.000 2.021 81 A HA -0.063 4.256 4.320 -0.001 0.000 0.216 81 A C 1.492 179.102 177.584 0.044 0.000 1.163 81 A CA 0.937 53.019 52.037 0.075 0.000 0.676 81 A CB 0.086 19.117 19.000 0.052 0.000 0.818 81 A HN 0.210 nan 8.150 nan 0.000 0.453 82 N N -0.012 118.701 118.700 0.022 0.000 2.432 82 N HA 0.216 4.955 4.740 -0.001 0.000 0.174 82 N C 0.634 176.090 175.510 -0.090 0.000 1.037 82 N CA 0.756 53.791 53.050 -0.026 0.000 0.892 82 N CB -0.248 38.222 38.487 -0.028 0.000 1.049 82 N HN 0.337 nan 8.380 nan 0.000 0.442 83 A N 0.673 123.396 122.820 -0.162 0.000 2.454 83 A HA 0.255 4.575 4.320 -0.001 0.000 0.260 83 A C 1.304 178.683 177.584 -0.341 0.000 1.106 83 A CA 0.108 51.901 52.037 -0.406 0.000 0.780 83 A CB -0.004 18.419 19.000 -0.962 0.000 1.044 83 A HN 0.364 nan 8.150 nan 0.000 0.498 84 T N -0.886 113.508 114.554 -0.267 0.000 3.067 84 T HA 0.186 4.536 4.350 -0.001 0.000 0.257 84 T C 0.215 174.820 174.700 -0.158 0.000 1.105 84 T CA 0.915 62.924 62.100 -0.152 0.000 1.104 84 T CB -0.054 68.753 68.868 -0.101 0.000 0.925 84 T HN 0.621 nan 8.240 nan 0.000 0.498 85 D N -0.508 119.704 120.400 -0.314 0.000 2.609 85 D HA 0.453 5.093 4.640 -0.001 0.000 0.239 85 D C -2.058 173.979 176.300 -0.437 0.000 1.229 85 D CA -1.070 52.810 54.000 -0.200 0.000 0.808 85 D CB 1.561 42.311 40.800 -0.084 0.000 1.448 85 D HN 0.104 nan 8.370 nan 0.000 0.433 86 F N 1.500 121.453 119.950 0.006 0.000 2.434 86 F HA 0.411 4.938 4.527 -0.000 0.000 0.367 86 F C 0.534 176.383 175.800 0.082 0.000 1.093 86 F CA -0.728 57.289 58.000 0.028 0.000 1.085 86 F CB 1.216 40.219 39.000 0.005 0.000 1.322 86 F HN -0.186 nan 8.300 nan 0.000 0.452 87 K N 1.499 122.038 120.400 0.232 0.000 2.110 87 K HA 0.688 5.008 4.320 -0.001 0.000 0.263 87 K C 0.874 177.717 176.600 0.404 0.000 0.975 87 K CA -0.222 56.213 56.287 0.247 0.000 0.895 87 K CB 1.628 34.204 32.500 0.127 0.000 1.060 87 K HN 0.695 nan 8.250 nan 0.000 0.448 88 G N 2.420 111.401 108.800 0.302 0.000 2.622 88 G HA2 -0.408 3.552 3.960 -0.001 0.000 0.307 88 G HA3 -0.408 3.552 3.960 -0.001 0.000 0.307 88 G C 0.675 175.684 174.900 0.183 0.000 1.226 88 G CA 0.513 45.763 45.100 0.250 0.000 0.997 88 G HN 0.694 nan 8.290 nan 0.000 0.551 89 K N 0.032 120.486 120.400 0.090 0.000 2.362 89 K HA 0.108 4.428 4.320 -0.001 0.000 0.200 89 K C 2.138 178.705 176.600 -0.055 0.000 1.046 89 K CA 1.369 57.624 56.287 -0.053 0.000 0.952 89 K CB -0.144 32.214 32.500 -0.238 0.000 0.753 89 K HN 0.357 nan 8.250 nan 0.000 0.466 90 F N 0.448 120.412 119.950 0.023 0.000 2.811 90 F HA 0.095 4.622 4.527 -0.001 0.000 0.301 90 F C 2.071 177.877 175.800 0.009 0.000 1.151 90 F CA -0.007 57.995 58.000 0.004 0.000 1.412 90 F CB -0.321 38.679 39.000 0.001 0.000 1.113 90 F HN -0.020 nan 8.300 nan 0.000 0.579 91 A N 0.812 123.773 122.820 0.235 0.000 1.978 91 A HA -0.244 4.075 4.320 -0.001 0.000 0.220 91 A C 2.054 179.652 177.584 0.023 0.000 1.170 91 A CA 1.820 53.959 52.037 0.170 0.000 0.636 91 A CB -1.414 17.678 19.000 0.152 0.000 0.810 91 A HN 0.531 nan 8.150 nan 0.000 0.448 92 F N -0.375 119.544 119.950 -0.052 0.000 2.333 92 F HA -0.028 4.499 4.527 -0.001 0.000 0.300 92 F C 1.466 177.192 175.800 -0.123 0.000 1.083 92 F CA 1.089 59.030 58.000 -0.098 0.000 1.395 92 F CB -0.682 38.238 39.000 -0.133 0.000 1.056 92 F HN 0.094 nan 8.300 nan 0.000 0.529 93 L N 0.500 121.081 121.223 -1.070 0.000 2.362 93 L HA -0.126 4.213 4.340 -0.001 0.000 0.219 93 L C 2.667 179.085 176.870 -0.754 0.000 1.134 93 L CA 1.108 55.461 54.840 -0.812 0.000 0.807 93 L CB -0.670 41.092 42.059 -0.495 0.000 0.927 93 L HN 0.237 nan 8.230 nan 0.000 0.447 94 K N 0.279 119.956 120.400 -1.206 0.000 2.020 94 K HA -0.225 4.094 4.320 -0.001 0.000 0.212 94 K C 1.747 178.013 176.600 -0.558 0.000 1.050 94 K CA 2.162 57.599 56.287 -1.416 0.000 0.929 94 K CB -0.014 31.973 32.500 -0.855 0.000 0.714 94 K HN 0.393 nan 8.250 nan 0.000 0.443 95 T N -2.933 111.449 114.554 -0.288 0.000 3.044 95 T HA 0.062 4.411 4.350 -0.001 0.000 0.260 95 T C 0.260 174.961 174.700 0.001 0.000 1.019 95 T CA -0.631 61.405 62.100 -0.106 0.000 0.921 95 T CB -0.255 68.579 68.868 -0.057 0.000 1.053 95 T HN 0.196 nan 8.240 nan 0.000 0.533 96 Y N 3.145 123.398 120.300 -0.079 0.000 2.712 96 Y HA 0.238 4.788 4.550 -0.001 0.000 0.333 96 Y C 0.296 176.246 175.900 0.085 0.000 1.225 96 Y CA -0.503 57.633 58.100 0.061 0.000 1.499 96 Y CB 0.264 38.782 38.460 0.096 0.000 1.288 96 Y HN 0.235 nan 8.280 nan 0.000 0.575 97 N N 5.638 124.000 118.700 -0.562 0.000 2.443 97 N HA 0.079 4.818 4.740 -0.001 0.000 0.269 97 N C -1.775 173.402 175.510 -0.555 0.000 0.985 97 N CA -0.654 52.177 53.050 -0.364 0.000 0.921 97 N CB 0.477 38.834 38.487 -0.216 0.000 1.195 97 N HN 0.683 nan 8.380 nan 0.000 0.492 98 Y N 3.566 123.744 120.300 -0.202 0.000 2.537 98 Y HA 0.042 4.592 4.550 -0.000 0.000 0.339 98 Y C 1.202 177.082 175.900 -0.033 0.000 1.066 98 Y CA 0.664 58.773 58.100 0.015 0.000 1.357 98 Y CB 0.617 39.202 38.460 0.208 0.000 1.175 98 Y HN 0.561 nan 8.280 nan 0.000 0.525 99 T N 2.996 117.368 114.554 -0.304 0.000 3.058 99 T HA 0.296 4.646 4.350 -0.001 0.000 0.278 99 T C 0.071 174.604 174.700 -0.279 0.000 0.974 99 T CA -0.325 61.662 62.100 -0.188 0.000 0.893 99 T CB -0.501 68.280 68.868 -0.145 0.000 1.138 99 T HN 0.421 nan 8.240 nan 0.000 0.529 100 L N 2.181 123.074 121.223 -0.551 0.000 2.456 100 L HA 0.518 4.858 4.340 -0.001 0.000 0.272 100 L C 1.581 178.200 176.870 -0.418 0.000 1.189 100 L CA -0.395 54.192 54.840 -0.421 0.000 0.846 100 L CB 0.184 42.035 42.059 -0.346 0.000 1.111 100 L HN 0.367 nan 8.230 nan 0.000 0.475 101 G N 1.625 109.838 108.800 -0.977 0.000 2.514 101 G HA2 0.581 4.541 3.960 -0.001 0.000 0.245 101 G HA3 0.581 4.541 3.960 -0.001 0.000 0.245 101 G C -0.786 173.878 174.900 -0.394 0.000 1.488 101 G CA 0.153 44.766 45.100 -0.810 0.000 1.063 101 G HN 0.812 nan 8.290 nan 0.000 0.557 102 A N -2.130 120.573 122.820 -0.196 0.000 2.459 102 A HA 0.610 4.930 4.320 -0.001 0.000 0.296 102 A C 0.197 177.852 177.584 0.118 0.000 1.039 102 A CA 0.382 52.420 52.037 0.002 0.000 0.698 102 A CB 1.103 20.086 19.000 -0.028 0.000 1.261 102 A HN 0.718 nan 8.150 nan 0.000 0.405 103 D N -0.131 120.359 120.400 0.151 0.000 2.527 103 D HA -0.161 4.479 4.640 -0.001 0.000 0.160 103 D C -0.150 176.250 176.300 0.166 0.000 1.646 103 D CA 2.370 56.455 54.000 0.142 0.000 1.652 103 D CB -0.812 40.041 40.800 0.089 0.000 1.337 103 D HN 0.765 nan 8.370 nan 0.000 0.432 104 D N 1.034 121.573 120.400 0.233 0.000 2.357 104 D HA 0.256 4.896 4.640 -0.001 0.000 0.242 104 D C 1.095 177.417 176.300 0.038 0.000 1.153 104 D CA -0.207 53.894 54.000 0.169 0.000 0.918 104 D CB 0.537 41.481 40.800 0.239 0.000 1.181 104 D HN 0.212 nan 8.370 nan 0.000 0.435 105 L N 0.917 122.120 121.223 -0.033 0.000 2.485 105 L HA 0.051 4.391 4.340 -0.001 0.000 0.275 105 L C 1.417 178.136 176.870 -0.252 0.000 1.207 105 L CA 0.063 54.819 54.840 -0.141 0.000 0.855 105 L CB 0.008 42.010 42.059 -0.095 0.000 1.114 105 L HN 0.471 nan 8.230 nan 0.000 0.485 106 T N -0.729 113.605 114.554 -0.366 0.000 2.874 106 T HA 0.264 4.613 4.350 -0.001 0.000 0.281 106 T C -1.864 172.766 174.700 -0.117 0.000 0.994 106 T CA -1.833 60.063 62.100 -0.339 0.000 1.015 106 T CB 1.428 70.082 68.868 -0.357 0.000 1.028 106 T HN 0.333 nan 8.240 nan 0.000 0.523 107 P HA -0.077 nan 4.420 nan 0.000 0.216 107 P C 1.234 178.559 177.300 0.041 0.000 1.153 107 P CA 0.798 63.908 63.100 0.017 0.000 0.858 107 P CB -0.160 31.573 31.700 0.053 0.000 0.789 108 F N 0.646 120.569 119.950 -0.046 0.000 2.134 108 F HA -0.079 4.447 4.527 -0.001 0.000 0.299 108 F C 2.199 177.981 175.800 -0.030 0.000 1.097 108 F CA 2.080 60.071 58.000 -0.016 0.000 1.264 108 F CB -1.115 37.879 39.000 -0.011 0.000 1.001 108 F HN -0.141 nan 8.300 nan 0.000 0.479 109 G N -0.294 108.381 108.800 -0.208 0.000 2.422 109 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.218 109 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.218 109 G C 1.503 176.269 174.900 -0.223 0.000 1.146 109 G CA 0.856 45.779 45.100 -0.295 0.000 0.769 109 G HN 0.479 nan 8.290 nan 0.000 0.547 110 E N -0.288 119.821 120.200 -0.151 0.000 2.051 110 E HA -0.188 4.161 4.350 -0.001 0.000 0.192 110 E C 2.478 179.015 176.600 -0.105 0.000 0.991 110 E CA 1.258 57.598 56.400 -0.100 0.000 0.799 110 E CB -0.108 29.555 29.700 -0.061 0.000 0.748 110 E HN 0.401 nan 8.360 nan 0.000 0.449 111 Q N 1.060 120.779 119.800 -0.134 0.000 2.167 111 Q HA -0.167 4.173 4.340 -0.001 0.000 0.202 111 Q C 1.897 177.809 176.000 -0.147 0.000 0.970 111 Q CA 1.439 57.175 55.803 -0.111 0.000 0.855 111 Q CB 0.026 28.726 28.738 -0.064 0.000 0.911 111 Q HN 0.276 nan 8.270 nan 0.000 0.438 112 Q N -0.743 118.879 119.800 -0.296 0.000 2.112 112 Q HA -0.181 4.159 4.340 -0.001 0.000 0.206 112 Q C 1.747 177.715 176.000 -0.054 0.000 0.987 112 Q CA 1.352 57.030 55.803 -0.208 0.000 0.858 112 Q CB -0.124 28.454 28.738 -0.267 0.000 0.905 112 Q HN 0.369 nan 8.270 nan 0.000 0.420 113 L N -0.151 121.054 121.223 -0.030 0.000 2.131 113 L HA -0.101 4.238 4.340 -0.001 0.000 0.206 113 L C 2.366 179.274 176.870 0.064 0.000 1.087 113 L CA 0.914 55.803 54.840 0.082 0.000 0.767 113 L CB -0.797 41.312 42.059 0.083 0.000 0.917 113 L HN 0.151 nan 8.230 nan 0.000 0.441 114 V N 0.581 120.495 119.914 0.000 0.000 2.287 114 V HA -0.312 3.808 4.120 -0.001 0.000 0.248 114 V C 2.322 178.392 176.094 -0.039 0.000 1.053 114 V CA 1.845 64.131 62.300 -0.023 0.000 1.027 114 V CB -0.716 31.094 31.823 -0.022 0.000 0.646 114 V HN 0.465 nan 8.190 nan 0.000 0.447 115 N N -0.098 118.594 118.700 -0.014 0.000 2.104 115 N HA -0.156 4.583 4.740 -0.001 0.000 0.190 115 N C 2.133 177.649 175.510 0.011 0.000 1.024 115 N CA 1.795 54.852 53.050 0.012 0.000 0.853 115 N CB -0.585 37.931 38.487 0.047 0.000 1.008 115 N HN 0.449 nan 8.380 nan 0.000 0.424 116 S N -0.322 115.386 115.700 0.013 0.000 2.382 116 S HA -0.040 4.429 4.470 -0.001 0.000 0.228 116 S C 1.959 176.477 174.600 -0.136 0.000 1.027 116 S CA 1.456 59.690 58.200 0.058 0.000 0.991 116 S CB -0.593 62.730 63.200 0.205 0.000 0.823 116 S HN 0.478 nan 8.310 nan 0.000 0.469 117 G N 1.334 109.789 108.800 -0.576 0.000 2.408 117 G HA2 -0.087 3.873 3.960 -0.001 0.000 0.217 117 G HA3 -0.087 3.873 3.960 -0.001 0.000 0.217 117 G C 1.385 176.175 174.900 -0.182 0.000 1.150 117 G CA 0.816 45.307 45.100 -1.014 0.000 0.776 117 G HN 0.563 nan 8.290 nan 0.000 0.542 118 I N 0.482 121.001 120.570 -0.085 0.000 2.163 118 I HA -0.182 3.988 4.170 -0.001 0.000 0.243 118 I C 2.676 178.840 176.117 0.077 0.000 1.085 118 I CA 1.681 62.982 61.300 0.001 0.000 1.347 118 I CB -0.169 37.824 38.000 -0.011 0.000 1.044 118 I HN 0.150 nan 8.210 nan 0.000 0.408 119 K N 0.720 121.174 120.400 0.091 0.000 2.097 119 K HA -0.239 4.080 4.320 -0.001 0.000 0.206 119 K C 2.188 178.899 176.600 0.185 0.000 1.049 119 K CA 1.541 57.908 56.287 0.133 0.000 0.933 119 K CB -0.258 32.343 32.500 0.168 0.000 0.717 119 K HN 0.165 nan 8.250 nan 0.000 0.442 120 F N 0.467 120.495 119.950 0.130 0.000 2.134 120 F HA -0.192 4.335 4.527 -0.001 0.000 0.299 120 F C 1.957 177.903 175.800 0.242 0.000 1.097 120 F CA 1.401 59.534 58.000 0.222 0.000 1.264 120 F CB -0.664 38.567 39.000 0.384 0.000 1.001 120 F HN 0.128 nan 8.300 nan 0.000 0.479 121 Y N 1.189 121.500 120.300 0.018 0.000 2.145 121 Y HA -0.278 4.272 4.550 -0.000 0.000 0.286 121 Y C 2.565 178.326 175.900 -0.231 0.000 1.145 121 Y CA 2.391 60.359 58.100 -0.220 0.000 1.148 121 Y CB -0.618 37.612 38.460 -0.382 0.000 0.981 121 Y HN 0.200 nan 8.280 nan 0.000 0.507 122 Q N -0.377 119.383 119.800 -0.066 0.000 2.084 122 Q HA -0.227 4.113 4.340 -0.001 0.000 0.202 122 Q C 2.408 178.244 176.000 -0.274 0.000 0.978 122 Q CA 1.705 57.440 55.803 -0.114 0.000 0.844 122 Q CB -0.266 28.459 28.738 -0.020 0.000 0.898 122 Q HN 0.431 nan 8.270 nan 0.000 0.426 123 R N -0.258 120.042 120.500 -0.334 0.000 2.115 123 R HA -0.121 4.219 4.340 -0.001 0.000 0.230 123 R C 0.315 176.074 176.300 -0.901 0.000 1.111 123 R CA 1.097 56.843 56.100 -0.590 0.000 0.976 123 R CB 0.250 30.131 30.300 -0.698 0.000 0.870 123 R HN 0.240 nan 8.270 nan 0.000 0.445 124 Y N -0.175 119.842 120.300 -0.472 0.000 2.736 124 Y HA 0.250 4.800 4.550 -0.001 0.000 0.293 124 Y C 1.099 176.677 175.900 -0.537 0.000 1.062 124 Y CA -0.579 57.228 58.100 -0.488 0.000 1.247 124 Y CB 0.515 38.607 38.460 -0.613 0.000 1.200 124 Y HN -0.046 nan 8.280 nan 0.000 0.552 125 K N 1.106 121.211 120.400 -0.491 0.000 2.063 125 K HA -0.207 4.112 4.320 -0.001 0.000 0.208 125 K C 2.227 178.612 176.600 -0.358 0.000 1.048 125 K CA 1.498 57.409 56.287 -0.627 0.000 0.928 125 K CB -0.049 32.188 32.500 -0.438 0.000 0.713 125 K HN 0.417 nan 8.250 nan 0.000 0.442 126 A N 1.074 123.764 122.820 -0.216 0.000 1.908 126 A HA -0.164 4.156 4.320 -0.001 0.000 0.218 126 A C 2.107 179.634 177.584 -0.095 0.000 1.181 126 A CA 1.462 53.424 52.037 -0.124 0.000 0.627 126 A CB -0.541 18.408 19.000 -0.085 0.000 0.818 126 A HN 0.361 nan 8.150 nan 0.000 0.445 127 L N -1.403 119.765 121.223 -0.092 0.000 2.127 127 L HA -0.046 4.293 4.340 -0.001 0.000 0.203 127 L C 3.033 179.874 176.870 -0.048 0.000 1.080 127 L CA 0.841 55.649 54.840 -0.052 0.000 0.768 127 L CB -0.422 41.618 42.059 -0.031 0.000 0.924 127 L HN 0.429 nan 8.230 nan 0.000 0.444 128 A N -0.022 122.719 122.820 -0.133 0.000 2.019 128 A HA -0.203 4.116 4.320 -0.001 0.000 0.219 128 A C 2.239 179.856 177.584 0.054 0.000 1.164 128 A CA 1.163 53.175 52.037 -0.041 0.000 0.644 128 A CB -0.467 18.312 19.000 -0.369 0.000 0.805 128 A HN 0.312 nan 8.150 nan 0.000 0.449 129 R N 0.057 120.536 120.500 -0.035 0.000 2.139 129 R HA -0.140 4.200 4.340 -0.001 0.000 0.243 129 R C 1.925 178.272 176.300 0.078 0.000 1.145 129 R CA 1.759 57.898 56.100 0.066 0.000 0.976 129 R CB -0.190 30.118 30.300 0.013 0.000 0.866 129 R HN 0.704 nan 8.270 nan 0.000 0.449 130 S N -1.838 113.899 115.700 0.062 0.000 2.666 130 S HA 0.203 4.673 4.470 -0.001 0.000 0.239 130 S C 0.157 174.803 174.600 0.075 0.000 1.031 130 S CA -0.712 57.523 58.200 0.058 0.000 1.015 130 S CB 0.914 64.132 63.200 0.030 0.000 0.981 130 S HN -0.102 nan 8.310 nan 0.000 0.547 131 V N 2.207 122.188 119.914 0.112 0.000 2.459 131 V HA 0.519 4.639 4.120 -0.001 0.000 0.295 131 V C -0.492 175.718 176.094 0.194 0.000 1.029 131 V CA -0.744 61.624 62.300 0.114 0.000 0.874 131 V CB 1.833 33.705 31.823 0.080 0.000 0.985 131 V HN 0.265 nan 8.190 nan 0.000 0.438 132 V N 7.253 127.246 119.914 0.132 0.000 2.334 132 V HA 0.312 4.431 4.120 -0.001 0.000 0.267 132 V C -2.125 173.998 176.094 0.049 0.000 1.040 132 V CA -1.643 60.736 62.300 0.131 0.000 0.866 132 V CB 1.153 33.036 31.823 0.101 0.000 1.019 132 V HN 0.775 nan 8.190 nan 0.000 0.468 133 P HA 0.121 nan 4.420 nan 0.000 0.269 133 P C -0.721 176.548 177.300 -0.052 0.000 1.215 133 P CA -0.229 62.831 63.100 -0.066 0.000 0.780 133 P CB 0.397 32.024 31.700 -0.122 0.000 0.898 134 F N 3.313 123.131 119.950 -0.220 0.000 2.411 134 F HA 0.464 4.991 4.527 -0.001 0.000 0.355 134 F C -0.366 175.405 175.800 -0.048 0.000 1.117 134 F CA -0.256 57.663 58.000 -0.136 0.000 1.139 134 F CB 0.139 39.031 39.000 -0.181 0.000 1.120 134 F HN 0.101 nan 8.300 nan 0.000 0.493 135 I N 6.964 127.149 120.570 -0.643 0.000 2.498 135 I HA 0.501 4.671 4.170 -0.001 0.000 0.290 135 I C -0.641 175.250 176.117 -0.376 0.000 1.032 135 I CA -0.881 60.219 61.300 -0.334 0.000 1.073 135 I CB 2.112 40.015 38.000 -0.162 0.000 1.251 135 I HN 0.549 nan 8.210 nan 0.000 0.426 136 R N 3.968 124.395 120.500 -0.122 0.000 2.854 136 R HA 0.916 5.256 4.340 -0.001 0.000 0.271 136 R C -1.200 175.144 176.300 0.073 0.000 0.994 136 R CA -1.003 55.079 56.100 -0.030 0.000 0.945 136 R CB 2.528 32.873 30.300 0.075 0.000 1.194 136 R HN 0.700 nan 8.270 nan 0.000 0.476 137 A N 0.819 123.670 122.820 0.051 0.000 2.486 137 A HA 0.477 4.797 4.320 -0.001 0.000 0.300 137 A C -0.689 176.901 177.584 0.010 0.000 1.048 137 A CA -0.596 51.480 52.037 0.065 0.000 0.696 137 A CB 1.990 20.997 19.000 0.012 0.000 1.278 137 A HN 0.533 nan 8.150 nan 0.000 0.405 138 S N 0.544 116.238 115.700 -0.011 0.000 2.572 138 S HA 0.397 4.867 4.470 -0.001 0.000 0.279 138 S C 1.099 175.690 174.600 -0.015 0.000 1.341 138 S CA 0.426 58.617 58.200 -0.016 0.000 1.043 138 S CB 0.410 63.593 63.200 -0.028 0.000 0.887 138 S HN 1.585 nan 8.310 nan 0.000 0.516 139 G N 2.543 111.334 108.800 -0.015 0.000 3.197 139 G HA2 0.341 4.301 3.960 -0.001 0.000 0.257 139 G HA3 0.341 4.301 3.960 -0.001 0.000 0.257 139 G C -0.125 174.789 174.900 0.022 0.000 0.835 139 G CA -0.198 44.889 45.100 -0.023 0.000 2.001 139 G HN 0.598 nan 8.290 nan 0.000 0.625 140 S N 0.105 115.836 115.700 0.051 0.000 2.532 140 S HA 0.323 4.792 4.470 -0.001 0.000 0.299 140 S C 0.647 175.274 174.600 0.045 0.000 1.105 140 S CA -0.715 57.538 58.200 0.090 0.000 1.018 140 S CB 1.499 64.841 63.200 0.238 0.000 1.021 140 S HN 0.196 nan 8.310 nan 0.000 0.483 141 D N 3.580 124.003 120.400 0.038 0.000 2.123 141 D HA -0.143 4.496 4.640 -0.001 0.000 0.196 141 D C 2.078 178.383 176.300 0.008 0.000 0.992 141 D CA 1.477 55.486 54.000 0.015 0.000 0.833 141 D CB -0.082 40.731 40.800 0.021 0.000 0.954 141 D HN 0.817 nan 8.370 nan 0.000 0.455 142 R N 0.422 120.945 120.500 0.038 0.000 2.148 142 R HA -0.002 4.337 4.340 -0.001 0.000 0.223 142 R C 1.981 178.276 176.300 -0.009 0.000 1.088 142 R CA 0.763 56.879 56.100 0.026 0.000 0.985 142 R CB -0.570 29.770 30.300 0.067 0.000 0.880 142 R HN 0.044 nan 8.270 nan 0.000 0.451 143 V N 1.643 121.553 119.914 -0.007 0.000 2.379 143 V HA -0.151 3.968 4.120 -0.001 0.000 0.245 143 V C 2.390 178.398 176.094 -0.143 0.000 1.044 143 V CA 1.496 63.753 62.300 -0.072 0.000 1.036 143 V CB -0.344 31.404 31.823 -0.125 0.000 0.664 143 V HN 0.239 nan 8.190 nan 0.000 0.453 144 I N 0.713 121.215 120.570 -0.114 0.000 2.179 144 I HA -0.244 3.926 4.170 -0.001 0.000 0.242 144 I C 2.687 178.689 176.117 -0.192 0.000 1.088 144 I CA 1.601 62.811 61.300 -0.151 0.000 1.357 144 I CB -0.598 37.350 38.000 -0.088 0.000 1.051 144 I HN 0.275 nan 8.210 nan 0.000 0.409 145 A N -0.059 122.682 122.820 -0.132 0.000 1.933 145 A HA -0.206 4.113 4.320 -0.001 0.000 0.218 145 A C 2.480 179.962 177.584 -0.171 0.000 1.175 145 A CA 2.229 54.194 52.037 -0.120 0.000 0.628 145 A CB -0.732 18.228 19.000 -0.067 0.000 0.814 145 A HN 0.393 nan 8.150 nan 0.000 0.444 146 S N -0.426 115.151 115.700 -0.204 0.000 2.368 146 S HA -0.061 4.408 4.470 -0.001 0.000 0.225 146 S C 2.100 176.374 174.600 -0.543 0.000 1.030 146 S CA 1.117 59.172 58.200 -0.242 0.000 0.999 146 S CB -0.709 62.406 63.200 -0.142 0.000 0.844 146 S HN 0.781 nan 8.310 nan 0.000 0.459 147 G N 1.443 109.636 108.800 -1.011 0.000 2.446 147 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.217 147 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.217 147 G C 1.234 175.804 174.900 -0.550 0.000 1.168 147 G CA 0.914 45.108 45.100 -1.510 0.000 0.771 147 G HN 0.547 nan 8.290 nan 0.000 0.551 148 E N 0.207 120.216 120.200 -0.318 0.000 2.077 148 E HA -0.104 4.246 4.350 -0.001 0.000 0.193 148 E C 2.582 179.141 176.600 -0.067 0.000 0.989 148 E CA 0.859 57.176 56.400 -0.140 0.000 0.800 148 E CB -0.007 29.630 29.700 -0.105 0.000 0.746 148 E HN 0.201 nan 8.360 nan 0.000 0.452 149 K N 0.389 120.743 120.400 -0.076 0.000 2.057 149 K HA -0.116 4.204 4.320 -0.001 0.000 0.206 149 K C 1.981 178.618 176.600 0.061 0.000 1.050 149 K CA 0.704 56.982 56.287 -0.015 0.000 0.935 149 K CB -0.472 32.009 32.500 -0.032 0.000 0.715 149 K HN 0.126 nan 8.250 nan 0.000 0.439 150 F N 2.122 122.030 119.950 -0.070 0.000 2.095 150 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 150 F C 2.084 177.957 175.800 0.121 0.000 1.104 150 F CA 1.328 59.371 58.000 0.071 0.000 1.232 150 F CB -0.272 38.840 39.000 0.186 0.000 0.987 150 F HN -0.119 nan 8.300 nan 0.000 0.475 151 I N 0.176 120.935 120.570 0.314 0.000 2.226 151 I HA -0.299 3.871 4.170 -0.001 0.000 0.245 151 I C 2.317 178.535 176.117 0.168 0.000 1.100 151 I CA 1.685 63.133 61.300 0.248 0.000 1.374 151 I CB -0.620 37.463 38.000 0.139 0.000 1.057 151 I HN 0.214 nan 8.210 nan 0.000 0.413 152 E N 0.720 120.971 120.200 0.085 0.000 2.058 152 E HA -0.211 4.138 4.350 -0.001 0.000 0.194 152 E C 2.295 178.908 176.600 0.021 0.000 0.997 152 E CA 1.373 57.798 56.400 0.041 0.000 0.801 152 E CB -0.367 29.340 29.700 0.012 0.000 0.746 152 E HN 0.627 nan 8.360 nan 0.000 0.450 153 G N 0.636 109.437 108.800 0.002 0.000 2.404 153 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.215 153 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.215 153 G C 1.362 176.242 174.900 -0.033 0.000 1.174 153 G CA 0.441 45.516 45.100 -0.043 0.000 0.780 153 G HN 0.225 nan 8.290 nan 0.000 0.537 154 F N 1.261 121.120 119.950 -0.151 0.000 2.091 154 F HA -0.142 4.385 4.527 -0.000 0.000 0.299 154 F C 2.938 178.675 175.800 -0.105 0.000 1.103 154 F CA 2.054 60.020 58.000 -0.057 0.000 1.228 154 F CB 0.018 39.068 39.000 0.083 0.000 0.984 154 F HN 0.078 nan 8.300 nan 0.000 0.477 155 Q N 0.171 120.012 119.800 0.069 0.000 2.119 155 Q HA -0.252 4.088 4.340 -0.001 0.000 0.201 155 Q C 2.255 178.139 176.000 -0.194 0.000 0.972 155 Q CA 1.747 57.513 55.803 -0.061 0.000 0.847 155 Q CB -0.670 28.098 28.738 0.051 0.000 0.903 155 Q HN 0.651 nan 8.270 nan 0.000 0.433 156 Q N 0.004 119.711 119.800 -0.154 0.000 2.050 156 Q HA -0.132 4.208 4.340 -0.001 0.000 0.202 156 Q C 1.915 177.760 176.000 -0.258 0.000 0.980 156 Q CA 1.532 57.239 55.803 -0.160 0.000 0.840 156 Q CB -0.048 28.629 28.738 -0.101 0.000 0.898 156 Q HN 0.321 nan 8.270 nan 0.000 0.424 157 A N 1.114 123.722 122.820 -0.354 0.000 1.898 157 A HA -0.197 4.122 4.320 -0.001 0.000 0.216 157 A C 2.037 179.088 177.584 -0.890 0.000 1.181 157 A CA 1.636 53.382 52.037 -0.485 0.000 0.620 157 A CB -0.532 18.233 19.000 -0.391 0.000 0.819 157 A HN 0.402 nan 8.150 nan 0.000 0.442 158 K N -0.804 118.864 120.400 -1.219 0.000 2.097 158 K HA -0.110 4.210 4.320 -0.001 0.000 0.205 158 K C 1.846 178.142 176.600 -0.507 0.000 1.050 158 K CA 1.372 56.936 56.287 -1.206 0.000 0.938 158 K CB -0.249 31.714 32.500 -0.896 0.000 0.718 158 K HN 0.326 nan 8.250 nan 0.000 0.442 159 L N 0.879 121.892 121.223 -0.351 0.000 2.131 159 L HA -0.034 4.305 4.340 -0.001 0.000 0.210 159 L C 1.974 178.746 176.870 -0.164 0.000 1.092 159 L CA 1.838 56.561 54.840 -0.195 0.000 0.759 159 L CB -0.518 41.456 42.059 -0.141 0.000 0.903 159 L HN 0.201 nan 8.230 nan 0.000 0.435 160 A N -1.666 121.037 122.820 -0.195 0.000 2.206 160 A HA -0.045 4.274 4.320 -0.001 0.000 0.211 160 A C 0.676 178.196 177.584 -0.107 0.000 1.158 160 A CA 0.553 52.511 52.037 -0.132 0.000 0.761 160 A CB -0.609 18.316 19.000 -0.126 0.000 0.801 160 A HN 0.457 nan 8.150 nan 0.000 0.473 161 D N -0.482 119.839 120.400 -0.131 0.000 2.412 161 D HA 0.367 5.007 4.640 -0.001 0.000 0.224 161 D C -2.008 174.271 176.300 -0.035 0.000 1.093 161 D CA -2.300 51.670 54.000 -0.050 0.000 0.850 161 D CB 1.305 42.120 40.800 0.024 0.000 1.046 161 D HN -0.038 nan 8.370 nan 0.000 0.507 162 P HA 0.027 nan 4.420 nan 0.000 0.223 162 P C 1.149 178.443 177.300 -0.009 0.000 1.144 162 P CA 0.588 63.676 63.100 -0.020 0.000 0.783 162 P CB 0.344 32.033 31.700 -0.018 0.000 0.771 163 G N -0.836 107.965 108.800 0.002 0.000 2.985 163 G HA2 0.217 4.177 3.960 -0.001 0.000 0.209 163 G HA3 0.217 4.177 3.960 -0.001 0.000 0.209 163 G C 0.535 175.447 174.900 0.020 0.000 1.165 163 G CA 0.174 45.278 45.100 0.007 0.000 0.776 163 G HN 0.405 nan 8.290 nan 0.000 0.541 164 A N 0.871 123.708 122.820 0.029 0.000 2.440 164 A HA 0.592 4.912 4.320 -0.001 0.000 0.251 164 A C 0.849 178.446 177.584 0.021 0.000 1.089 164 A CA 0.392 52.454 52.037 0.042 0.000 0.779 164 A CB 0.227 19.245 19.000 0.031 0.000 1.022 164 A HN 0.424 nan 8.150 nan 0.000 0.492 168 R N 0.834 121.362 120.500 0.047 0.000 2.466 168 R HA 0.331 4.671 4.340 -0.001 0.000 0.279 168 R C 0.437 176.774 176.300 0.061 0.000 0.976 168 R CA -0.284 55.840 56.100 0.041 0.000 1.081 168 R CB 0.534 30.833 30.300 -0.001 0.000 1.215 168 R HN 0.492 nan 8.270 nan 0.000 0.546 169 A N 1.636 124.498 122.820 0.071 0.000 2.546 169 A HA 0.325 4.645 4.320 -0.001 0.000 0.243 169 A C 0.495 178.139 177.584 0.100 0.000 1.063 169 A CA 0.012 52.091 52.037 0.070 0.000 0.757 169 A CB 0.148 19.186 19.000 0.064 0.000 0.991 169 A HN 0.372 nan 8.150 nan 0.000 0.503 170 A N 5.148 128.019 122.820 0.084 0.000 2.440 170 A HA 0.555 4.874 4.320 -0.001 0.000 0.251 170 A C -1.755 175.881 177.584 0.087 0.000 1.089 170 A CA -1.102 50.998 52.037 0.105 0.000 0.779 170 A CB -0.371 18.674 19.000 0.074 0.000 1.022 170 A HN 0.740 nan 8.150 nan 0.000 0.492 171 P HA 0.412 nan 4.420 nan 0.000 0.275 171 P C -0.315 176.986 177.300 0.003 0.000 1.227 171 P CA -0.005 63.113 63.100 0.029 0.000 0.781 171 P CB 1.226 32.917 31.700 -0.015 0.000 0.906 172 A N 3.323 126.125 122.820 -0.030 0.000 2.269 172 A HA 0.520 4.839 4.320 -0.001 0.000 0.319 172 A C 0.354 177.877 177.584 -0.102 0.000 1.110 172 A CA -0.993 51.015 52.037 -0.048 0.000 0.847 172 A CB 0.216 19.193 19.000 -0.038 0.000 1.161 172 A HN 0.534 nan 8.150 nan 0.000 0.497 173 I N 2.023 122.533 120.570 -0.099 0.000 2.406 173 I HA 0.020 4.189 4.170 -0.001 0.000 0.293 173 I C 0.966 176.995 176.117 -0.147 0.000 1.101 173 I CA 0.045 61.265 61.300 -0.132 0.000 1.334 173 I CB 0.685 38.622 38.000 -0.105 0.000 1.421 173 I HN 0.679 nan 8.210 nan 0.000 0.513 174 S N 4.490 120.032 115.700 -0.263 0.000 2.436 174 S HA 0.056 4.526 4.470 -0.001 0.000 0.228 174 S C 0.572 175.122 174.600 -0.084 0.000 1.014 174 S CA 0.441 58.517 58.200 -0.207 0.000 0.950 174 S CB 0.239 63.195 63.200 -0.408 0.000 0.784 174 S HN 0.462 nan 8.310 nan 0.000 0.504 175 V N 1.988 121.845 119.914 -0.095 0.000 2.569 175 V HA 0.460 4.580 4.120 -0.001 0.000 0.301 175 V C -0.882 175.204 176.094 -0.013 0.000 1.044 175 V CA -0.565 61.741 62.300 0.010 0.000 0.874 175 V CB 1.798 33.688 31.823 0.113 0.000 1.002 175 V HN 0.177 nan 8.190 nan 0.000 0.424 176 I N 5.573 126.131 120.570 -0.021 0.000 2.330 176 I HA 0.469 4.638 4.170 -0.001 0.000 0.289 176 I C -0.467 175.601 176.117 -0.081 0.000 1.001 176 I CA -0.378 60.896 61.300 -0.044 0.000 1.193 176 I CB 1.569 39.537 38.000 -0.052 0.000 1.345 176 I HN 0.470 nan 8.210 nan 0.000 0.461 177 I N 8.560 129.079 120.570 -0.086 0.000 2.312 177 I HA 0.285 4.454 4.170 -0.001 0.000 0.291 177 I C -2.192 173.742 176.117 -0.305 0.000 1.031 177 I CA -1.950 59.239 61.300 -0.185 0.000 1.293 177 I CB 0.714 38.694 38.000 -0.033 0.000 1.403 177 I HN 0.196 nan 8.210 nan 0.000 0.484 178 P HA 0.028 nan 4.420 nan 0.000 0.267 178 P C -0.856 176.290 177.300 -0.257 0.000 1.200 178 P CA 0.009 62.830 63.100 -0.464 0.000 0.772 178 P CB 0.457 31.754 31.700 -0.671 0.000 0.855 179 E N 0.977 121.123 120.200 -0.091 0.000 2.092 179 E HA 0.491 4.841 4.350 -0.001 0.000 0.271 179 E C -0.588 176.030 176.600 0.030 0.000 0.919 179 E CA -0.332 56.067 56.400 -0.001 0.000 0.760 179 E CB 0.983 30.691 29.700 0.014 0.000 1.106 179 E HN 0.211 nan 8.360 nan 0.000 0.408 180 S N 2.104 117.857 115.700 0.088 0.000 2.542 180 S HA 0.040 4.510 4.470 -0.001 0.000 0.276 180 S C 0.310 174.996 174.600 0.143 0.000 1.148 180 S CA -0.665 57.605 58.200 0.115 0.000 0.886 180 S CB 1.608 64.906 63.200 0.163 0.000 1.109 180 S HN 0.648 nan 8.310 nan 0.000 0.458 181 E N 1.320 121.591 120.200 0.117 0.000 2.396 181 E HA -0.094 4.256 4.350 -0.001 0.000 0.200 181 E C 1.021 177.710 176.600 0.150 0.000 1.023 181 E CA 1.695 58.173 56.400 0.129 0.000 0.857 181 E CB 0.093 29.854 29.700 0.103 0.000 0.775 181 E HN 0.675 nan 8.360 nan 0.000 0.525 182 T N -2.461 112.184 114.554 0.151 0.000 3.145 182 T HA 0.176 4.526 4.350 -0.001 0.000 0.281 182 T C -0.275 174.504 174.700 0.131 0.000 1.003 182 T CA -0.607 61.568 62.100 0.125 0.000 0.901 182 T CB -0.088 68.832 68.868 0.087 0.000 1.112 182 T HN -0.007 nan 8.240 nan 0.000 0.535 183 F N 3.104 123.099 119.950 0.076 0.000 2.411 183 F HA 0.548 5.074 4.527 -0.001 0.000 0.352 183 F C -0.623 175.229 175.800 0.087 0.000 1.123 183 F CA -1.711 56.330 58.000 0.069 0.000 1.044 183 F CB 1.068 40.102 39.000 0.057 0.000 1.135 183 F HN -0.086 nan 8.300 nan 0.000 0.461 184 N N 4.572 123.272 118.700 -0.000 0.000 2.406 184 N HA 0.044 4.783 4.740 -0.001 0.000 0.265 184 N C -0.914 174.780 175.510 0.308 0.000 1.203 184 N CA 0.111 53.230 53.050 0.116 0.000 0.945 184 N CB 0.010 38.471 38.487 -0.043 0.000 1.165 184 N HN 0.439 nan 8.380 nan 0.000 0.485 185 N N 0.875 119.755 118.700 0.300 0.000 2.491 185 N HA 0.106 4.845 4.740 -0.001 0.000 0.274 185 N C 0.560 176.175 175.510 0.175 0.000 1.023 185 N CA -0.462 52.746 53.050 0.263 0.000 0.902 185 N CB 0.811 39.437 38.487 0.232 0.000 1.267 185 N HN 0.373 nan 8.380 nan 0.000 0.503 186 T N 0.745 115.389 114.554 0.150 0.000 3.051 186 T HA 0.011 4.360 4.350 -0.001 0.000 0.269 186 T C 1.415 176.198 174.700 0.138 0.000 1.127 186 T CA 0.770 62.955 62.100 0.143 0.000 1.107 186 T CB -0.091 68.883 68.868 0.178 0.000 0.898 186 T HN 0.481 nan 8.240 nan 0.000 0.517 187 L N 0.046 121.338 121.223 0.115 0.000 2.640 187 L HA 0.470 4.809 4.340 -0.001 0.000 0.230 187 L C -0.073 176.848 176.870 0.084 0.000 1.123 187 L CA -0.134 54.733 54.840 0.045 0.000 0.900 187 L CB 0.273 42.349 42.059 0.027 0.000 1.146 187 L HN 0.189 nan 8.230 nan 0.000 0.484 188 D N -0.436 120.042 120.400 0.129 0.000 2.591 188 D HA 0.158 4.798 4.640 -0.001 0.000 0.222 188 D C -0.345 176.016 176.300 0.102 0.000 1.360 188 D CA -0.487 53.593 54.000 0.134 0.000 0.967 188 D CB 0.807 41.691 40.800 0.140 0.000 1.456 188 D HN 0.194 nan 8.370 nan 0.000 0.588 189 H N 1.567 120.734 119.070 0.162 0.000 2.852 189 H HA 0.537 5.092 4.556 -0.001 0.000 0.362 189 H C 1.134 176.599 175.328 0.229 0.000 1.122 189 H CA 0.527 56.699 56.048 0.207 0.000 1.419 189 H CB 1.397 31.308 29.762 0.249 0.000 1.401 189 H HN 0.457 nan 8.280 nan 0.000 0.609 190 G N 1.128 110.127 108.800 0.332 0.000 4.378 190 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.191 190 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.191 190 G C 0.863 175.924 174.900 0.269 0.000 0.748 190 G CA 0.180 45.434 45.100 0.258 0.000 0.826 190 G HN 0.932 nan 8.290 nan 0.000 0.464 191 V N -1.507 118.596 119.914 0.315 0.000 3.506 191 V HA 0.312 4.432 4.120 -0.001 0.000 0.263 191 V C 1.261 177.525 176.094 0.284 0.000 1.203 191 V CA 0.359 62.851 62.300 0.319 0.000 1.133 191 V CB -0.263 31.785 31.823 0.375 0.000 0.802 191 V HN 0.462 nan 8.190 nan 0.000 0.459 192 c N 2.708 121.375 118.600 0.111 0.000 2.311 192 c HA 0.379 4.949 4.570 -0.001 0.000 0.357 192 c C 2.066 176.053 174.090 -0.171 0.000 1.086 192 c CA 0.662 56.779 56.329 -0.354 0.000 1.486 192 c CB -1.339 40.857 42.510 -0.524 0.000 1.974 192 c HN 0.689 nan 8.230 nan 0.000 0.508 193 T N 2.914 117.373 114.554 -0.158 0.000 2.665 193 T HA -0.233 4.117 4.350 -0.001 0.000 0.268 193 T C 1.953 176.603 174.700 -0.083 0.000 1.035 193 T CA 1.932 64.018 62.100 -0.024 0.000 1.151 193 T CB -0.131 68.783 68.868 0.076 0.000 0.862 193 T HN 0.839 nan 8.240 nan 0.000 0.438 194 K N -0.022 120.269 120.400 -0.182 0.000 2.057 194 K HA -0.107 4.213 4.320 -0.001 0.000 0.207 194 K C 2.121 178.659 176.600 -0.104 0.000 1.049 194 K CA 1.248 57.450 56.287 -0.142 0.000 0.931 194 K CB -0.333 32.060 32.500 -0.177 0.000 0.714 194 K HN 0.315 nan 8.250 nan 0.000 0.440 195 F N 2.392 122.209 119.950 -0.222 0.000 2.134 195 F HA -0.160 4.366 4.527 -0.001 0.000 0.299 195 F C 1.942 177.677 175.800 -0.109 0.000 1.097 195 F CA 1.521 59.417 58.000 -0.173 0.000 1.264 195 F CB -0.012 38.880 39.000 -0.180 0.000 1.001 195 F HN 0.076 nan 8.300 nan 0.000 0.479 196 E N 0.311 120.435 120.200 -0.127 0.000 2.268 196 E HA -0.082 4.268 4.350 -0.001 0.000 0.195 196 E C 2.100 178.591 176.600 -0.182 0.000 0.995 196 E CA 0.936 57.257 56.400 -0.130 0.000 0.836 196 E CB -0.556 29.190 29.700 0.076 0.000 0.763 196 E HN 0.492 nan 8.360 nan 0.000 0.491 197 A N 0.830 123.548 122.820 -0.170 0.000 2.251 197 A HA 0.048 4.368 4.320 -0.001 0.000 0.209 197 A C 1.364 178.837 177.584 -0.185 0.000 1.187 197 A CA -0.032 51.922 52.037 -0.138 0.000 0.823 197 A CB 0.085 19.032 19.000 -0.088 0.000 0.846 197 A HN 0.075 nan 8.150 nan 0.000 0.486 198 S N 0.064 115.586 115.700 -0.298 0.000 2.549 198 S HA 0.151 4.621 4.470 -0.001 0.000 0.286 198 S C 0.718 175.166 174.600 -0.253 0.000 1.314 198 S CA -0.148 57.877 58.200 -0.293 0.000 1.062 198 S CB 0.387 63.327 63.200 -0.432 0.000 0.865 198 S HN 0.435 nan 8.310 nan 0.000 0.498 199 Q N 3.489 123.186 119.800 -0.173 0.000 2.217 199 Q HA 0.157 4.497 4.340 -0.001 0.000 0.217 199 Q C 1.377 177.305 176.000 -0.120 0.000 0.844 199 Q CA -0.152 55.573 55.803 -0.131 0.000 0.957 199 Q CB 0.018 28.702 28.738 -0.090 0.000 1.127 199 Q HN 0.741 nan 8.270 nan 0.000 0.503 200 L N 0.678 121.819 121.223 -0.137 0.000 1.989 200 L HA -0.061 4.279 4.340 -0.001 0.000 0.211 200 L C 1.951 178.766 176.870 -0.092 0.000 1.071 200 L CA 2.505 57.280 54.840 -0.108 0.000 0.749 200 L CB -0.974 41.030 42.059 -0.092 0.000 0.890 200 L HN 0.246 nan 8.230 nan 0.000 0.431 201 G N -1.247 107.491 108.800 -0.104 0.000 2.446 201 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.217 201 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.217 201 G C 1.281 176.165 174.900 -0.026 0.000 1.168 201 G CA 0.912 45.982 45.100 -0.050 0.000 0.771 201 G HN 0.445 nan 8.290 nan 0.000 0.551 202 D N 0.541 120.915 120.400 -0.043 0.000 2.144 202 D HA -0.047 4.592 4.640 -0.001 0.000 0.199 202 D C 2.456 178.751 176.300 -0.009 0.000 0.984 202 D CA 0.880 54.874 54.000 -0.010 0.000 0.834 202 D CB -0.199 40.590 40.800 -0.018 0.000 0.955 202 D HN 0.477 nan 8.370 nan 0.000 0.465 203 E N 0.025 120.204 120.200 -0.036 0.000 2.106 203 E HA -0.085 4.264 4.350 -0.001 0.000 0.192 203 E C 2.240 178.819 176.600 -0.036 0.000 0.984 203 E CA 0.424 56.801 56.400 -0.037 0.000 0.806 203 E CB 0.206 29.871 29.700 -0.057 0.000 0.750 203 E HN 0.063 nan 8.360 nan 0.000 0.458 204 V N 1.275 121.150 119.914 -0.065 0.000 2.358 204 V HA -0.244 3.876 4.120 -0.001 0.000 0.246 204 V C 2.290 178.404 176.094 0.034 0.000 1.047 204 V CA 1.773 64.023 62.300 -0.084 0.000 1.035 204 V CB -0.613 31.074 31.823 -0.228 0.000 0.658 204 V HN 0.310 nan 8.190 nan 0.000 0.452 205 A N 0.087 122.940 122.820 0.054 0.000 1.902 205 A HA -0.131 4.188 4.320 -0.001 0.000 0.217 205 A C 2.433 180.105 177.584 0.147 0.000 1.181 205 A CA 2.142 54.252 52.037 0.122 0.000 0.623 205 A CB -0.816 18.241 19.000 0.093 0.000 0.818 205 A HN 0.560 nan 8.150 nan 0.000 0.443 206 A N 0.101 122.968 122.820 0.079 0.000 1.902 206 A HA -0.206 4.113 4.320 -0.001 0.000 0.217 206 A C 1.952 179.565 177.584 0.048 0.000 1.181 206 A CA 1.988 54.055 52.037 0.050 0.000 0.623 206 A CB -0.676 18.337 19.000 0.020 0.000 0.818 206 A HN 0.530 nan 8.150 nan 0.000 0.443 207 N N -1.092 117.644 118.700 0.060 0.000 2.120 207 N HA -0.120 4.619 4.740 -0.001 0.000 0.188 207 N C 1.363 176.944 175.510 0.118 0.000 1.024 207 N CA 1.479 54.565 53.050 0.060 0.000 0.852 207 N CB -0.556 37.960 38.487 0.048 0.000 1.003 207 N HN 0.510 nan 8.380 nan 0.000 0.424 208 F N 1.537 121.521 119.950 0.057 0.000 2.186 208 F HA -0.099 4.427 4.527 -0.001 0.000 0.299 208 F C 2.162 178.076 175.800 0.190 0.000 1.090 208 F CA 1.146 59.234 58.000 0.145 0.000 1.307 208 F CB -0.641 38.470 39.000 0.186 0.000 1.019 208 F HN -0.052 nan 8.300 nan 0.000 0.489 209 T N 0.520 115.134 114.554 0.101 0.000 2.720 209 T HA -0.205 4.145 4.350 -0.001 0.000 0.268 209 T C 2.221 176.668 174.700 -0.420 0.000 1.037 209 T CA 1.401 63.339 62.100 -0.269 0.000 1.144 209 T CB -0.816 67.980 68.868 -0.120 0.000 0.864 209 T HN 0.360 nan 8.240 nan 0.000 0.444 210 A N 1.075 123.776 122.820 -0.199 0.000 1.978 210 A HA -0.011 4.309 4.320 -0.001 0.000 0.220 210 A C 2.267 179.747 177.584 -0.174 0.000 1.170 210 A CA 1.161 53.100 52.037 -0.164 0.000 0.636 210 A CB -0.766 18.186 19.000 -0.081 0.000 0.810 210 A HN 0.502 nan 8.150 nan 0.000 0.448 211 L N -1.685 119.425 121.223 -0.188 0.000 2.027 211 L HA -0.111 4.229 4.340 -0.001 0.000 0.206 211 L C 2.531 179.314 176.870 -0.144 0.000 1.074 211 L CA 1.875 56.620 54.840 -0.158 0.000 0.745 211 L CB -0.577 41.378 42.059 -0.173 0.000 0.898 211 L HN 0.703 nan 8.230 nan 0.000 0.433 212 F N -1.300 118.464 119.950 -0.311 0.000 2.656 212 F HA 0.410 4.936 4.527 -0.001 0.000 0.291 212 F C 2.237 177.968 175.800 -0.115 0.000 1.122 212 F CA 0.310 58.174 58.000 -0.226 0.000 1.427 212 F CB -0.532 38.288 39.000 -0.301 0.000 1.125 212 F HN -0.129 nan 8.300 nan 0.000 0.583 213 A N 1.486 123.884 122.820 -0.703 0.000 1.929 213 A HA 0.111 4.431 4.320 -0.001 0.000 0.216 213 A C -0.159 177.324 177.584 -0.168 0.000 1.176 213 A CA 1.011 52.753 52.037 -0.492 0.000 0.628 213 A CB -1.932 16.742 19.000 -0.542 0.000 0.816 213 A HN 0.326 nan 8.150 nan 0.000 0.444 214 P HA -0.175 nan 4.420 nan 0.000 0.216 214 P C 0.466 177.758 177.300 -0.013 0.000 1.154 214 P CA 1.655 64.719 63.100 -0.060 0.000 0.865 214 P CB -0.077 31.589 31.700 -0.057 0.000 0.789 215 D N -1.222 119.184 120.400 0.010 0.000 2.144 215 D HA -0.081 4.559 4.640 -0.001 0.000 0.200 215 D C 1.953 178.298 176.300 0.075 0.000 0.978 215 D CA 0.887 54.913 54.000 0.043 0.000 0.833 215 D CB -0.589 40.244 40.800 0.056 0.000 0.961 215 D HN 0.211 nan 8.370 nan 0.000 0.470 216 I N 0.551 121.180 120.570 0.099 0.000 2.252 216 I HA -0.205 3.964 4.170 -0.001 0.000 0.245 216 I C 2.573 178.777 176.117 0.145 0.000 1.102 216 I CA 0.749 62.151 61.300 0.169 0.000 1.385 216 I CB -0.231 37.908 38.000 0.231 0.000 1.064 216 I HN -0.059 nan 8.210 nan 0.000 0.414 217 R N 1.832 122.379 120.500 0.078 0.000 2.081 217 R HA -0.185 4.155 4.340 -0.001 0.000 0.235 217 R C 2.367 178.681 176.300 0.025 0.000 1.131 217 R CA 1.744 57.874 56.100 0.050 0.000 0.960 217 R CB -0.342 29.963 30.300 0.008 0.000 0.856 217 R HN 0.312 nan 8.270 nan 0.000 0.436 218 A N 1.323 124.156 122.820 0.021 0.000 1.908 218 A HA -0.209 4.111 4.320 -0.001 0.000 0.218 218 A C 2.280 179.874 177.584 0.017 0.000 1.181 218 A CA 1.627 53.669 52.037 0.008 0.000 0.627 218 A CB -0.648 18.358 19.000 0.011 0.000 0.818 218 A HN 0.494 nan 8.150 nan 0.000 0.445 219 R N -0.552 119.985 120.500 0.063 0.000 2.075 219 R HA -0.029 4.310 4.340 -0.001 0.000 0.232 219 R C 2.290 178.623 176.300 0.056 0.000 1.126 219 R CA 1.358 57.529 56.100 0.119 0.000 0.963 219 R CB -0.388 30.008 30.300 0.159 0.000 0.858 219 R HN 0.423 nan 8.270 nan 0.000 0.435 220 A N 0.979 123.771 122.820 -0.048 0.000 1.898 220 A HA -0.157 4.162 4.320 -0.001 0.000 0.216 220 A C 1.888 179.243 177.584 -0.381 0.000 1.181 220 A CA 1.513 53.307 52.037 -0.404 0.000 0.620 220 A CB -0.405 18.562 19.000 -0.055 0.000 0.819 220 A HN 0.493 nan 8.150 nan 0.000 0.442 221 E N -0.609 119.490 120.200 -0.170 0.000 2.153 221 E HA -0.203 4.146 4.350 -0.001 0.000 0.194 221 E C 2.030 178.527 176.600 -0.172 0.000 0.988 221 E CA 1.330 57.639 56.400 -0.151 0.000 0.811 221 E CB -0.089 29.558 29.700 -0.087 0.000 0.746 221 E HN 0.643 nan 8.360 nan 0.000 0.466 222 K N 0.223 120.534 120.400 -0.149 0.000 2.097 222 K HA -0.137 4.182 4.320 -0.001 0.000 0.206 222 K C 1.698 178.110 176.600 -0.314 0.000 1.049 222 K CA 1.192 57.362 56.287 -0.195 0.000 0.933 222 K CB 0.088 32.489 32.500 -0.165 0.000 0.717 222 K HN 0.233 nan 8.250 nan 0.000 0.442 223 H N -0.892 117.979 119.070 -0.332 0.000 2.553 223 H HA 0.113 4.669 4.556 -0.001 0.000 0.265 223 H C -0.064 175.034 175.328 -0.383 0.000 0.964 223 H CA 0.521 56.362 56.048 -0.346 0.000 1.156 223 H CB 0.511 30.000 29.762 -0.456 0.000 1.411 223 H HN 0.102 nan 8.280 nan 0.000 0.558 224 L N 2.861 123.891 121.223 -0.323 0.000 2.732 224 L HA 0.264 4.603 4.340 -0.001 0.000 0.246 224 L C -2.491 174.209 176.870 -0.283 0.000 1.407 224 L CA -1.752 52.881 54.840 -0.345 0.000 0.861 224 L CB 1.246 43.110 42.059 -0.324 0.000 1.161 224 L HN -0.140 nan 8.230 nan 0.000 0.510 225 P HA 0.047 nan 4.420 nan 0.000 0.262 225 P C 0.997 178.187 177.300 -0.183 0.000 1.182 225 P CA 1.168 64.156 63.100 -0.187 0.000 0.761 225 P CB 1.230 32.833 31.700 -0.162 0.000 0.795 226 G N 1.308 110.026 108.800 -0.135 0.000 2.232 226 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.226 226 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.226 226 G C -0.125 174.717 174.900 -0.096 0.000 0.996 226 G CA -0.172 44.862 45.100 -0.110 0.000 0.626 226 G HN 0.549 nan 8.290 nan 0.000 0.509 227 V N 1.715 121.562 119.914 -0.112 0.000 2.539 227 V HA 0.692 4.811 4.120 -0.001 0.000 0.292 227 V C 0.331 176.388 176.094 -0.061 0.000 1.045 227 V CA 0.166 62.417 62.300 -0.082 0.000 0.945 227 V CB 1.740 33.505 31.823 -0.096 0.000 0.993 227 V HN 0.270 nan 8.190 nan 0.000 0.464 228 T N 6.366 120.900 114.554 -0.035 0.000 2.786 228 T HA 0.634 4.983 4.350 -0.001 0.000 0.283 228 T C -0.491 174.205 174.700 -0.006 0.000 0.992 228 T CA -0.273 61.812 62.100 -0.025 0.000 0.954 228 T CB 0.749 69.605 68.868 -0.021 0.000 0.934 228 T HN 0.330 nan 8.240 nan 0.000 0.440 229 L N 3.140 124.362 121.223 -0.002 0.000 2.331 229 L HA 0.633 4.973 4.340 -0.001 0.000 0.275 229 L C 1.106 177.981 176.870 0.009 0.000 1.022 229 L CA -1.013 53.838 54.840 0.018 0.000 0.812 229 L CB 1.842 43.923 42.059 0.037 0.000 1.257 229 L HN 0.679 nan 8.230 nan 0.000 0.435 230 T N -3.532 111.031 114.554 0.015 0.000 2.862 230 T HA 0.197 4.547 4.350 -0.001 0.000 0.276 230 T C 0.578 175.273 174.700 -0.009 0.000 0.974 230 T CA -0.754 61.346 62.100 0.000 0.000 0.966 230 T CB 1.308 70.179 68.868 0.006 0.000 1.072 230 T HN 0.468 nan 8.240 nan 0.000 0.538 231 D N 0.104 120.481 120.400 -0.038 0.000 2.116 231 D HA -0.148 4.491 4.640 -0.001 0.000 0.193 231 D C 1.836 178.111 176.300 -0.043 0.000 0.998 231 D CA 1.673 55.625 54.000 -0.081 0.000 0.836 231 D CB -0.326 40.408 40.800 -0.111 0.000 0.951 231 D HN 0.880 nan 8.370 nan 0.000 0.449 232 E N 0.450 120.649 120.200 -0.001 0.000 2.097 232 E HA -0.214 4.136 4.350 -0.001 0.000 0.196 232 E C 1.277 177.926 176.600 0.081 0.000 1.000 232 E CA 1.364 57.793 56.400 0.047 0.000 0.804 232 E CB 0.134 29.865 29.700 0.052 0.000 0.740 232 E HN 0.154 nan 8.360 nan 0.000 0.454 233 D N 0.034 120.477 120.400 0.072 0.000 2.144 233 D HA -0.138 4.501 4.640 -0.001 0.000 0.199 233 D C 2.088 178.456 176.300 0.113 0.000 0.984 233 D CA 0.917 54.978 54.000 0.101 0.000 0.834 233 D CB -0.221 40.633 40.800 0.090 0.000 0.955 233 D HN 0.129 nan 8.370 nan 0.000 0.465 234 V N 0.863 120.826 119.914 0.080 0.000 2.287 234 V HA -0.226 3.893 4.120 -0.001 0.000 0.248 234 V C 2.692 178.809 176.094 0.039 0.000 1.053 234 V CA 1.158 63.507 62.300 0.082 0.000 1.027 234 V CB -0.504 31.324 31.823 0.007 0.000 0.646 234 V HN 0.066 nan 8.190 nan 0.000 0.447 235 V N -0.274 119.681 119.914 0.069 0.000 2.343 235 V HA -0.237 3.883 4.120 -0.001 0.000 0.247 235 V C 2.549 178.748 176.094 0.175 0.000 1.051 235 V CA 2.235 64.640 62.300 0.175 0.000 1.036 235 V CB -0.678 31.277 31.823 0.220 0.000 0.654 235 V HN 0.553 nan 8.190 nan 0.000 0.451 236 S N 0.175 115.966 115.700 0.151 0.000 2.359 236 S HA -0.145 4.325 4.470 -0.001 0.000 0.224 236 S C 1.912 176.423 174.600 -0.148 0.000 1.035 236 S CA 1.588 59.829 58.200 0.069 0.000 1.018 236 S CB -0.388 62.929 63.200 0.196 0.000 0.876 236 S HN 0.477 nan 8.310 nan 0.000 0.448 237 L N 0.751 121.985 121.223 0.018 0.000 2.083 237 L HA -0.126 4.213 4.340 -0.001 0.000 0.209 237 L C 2.537 179.454 176.870 0.078 0.000 1.083 237 L CA 1.157 56.075 54.840 0.130 0.000 0.752 237 L CB -0.530 41.814 42.059 0.474 0.000 0.899 237 L HN 0.357 nan 8.230 nan 0.000 0.433 238 M N -0.692 118.795 119.600 -0.187 0.000 2.132 238 M HA -0.189 4.290 4.480 -0.001 0.000 0.263 238 M C 1.795 177.969 176.300 -0.209 0.000 1.065 238 M CA 1.460 56.499 55.300 -0.436 0.000 1.122 238 M CB -0.556 31.529 32.600 -0.859 0.000 1.365 238 M HN 0.165 nan 8.290 nan 0.000 0.411 239 D N 0.436 120.806 120.400 -0.050 0.000 2.158 239 D HA -0.168 4.472 4.640 -0.001 0.000 0.197 239 D C 1.905 178.097 176.300 -0.179 0.000 0.995 239 D CA 1.266 55.300 54.000 0.058 0.000 0.846 239 D CB -0.196 40.709 40.800 0.175 0.000 0.941 239 D HN 0.261 nan 8.370 nan 0.000 0.456 240 M N 0.328 119.683 119.600 -0.408 0.000 2.279 240 M HA -0.117 4.362 4.480 -0.001 0.000 0.264 240 M C 2.467 178.517 176.300 -0.416 0.000 1.062 240 M CA 0.510 55.462 55.300 -0.581 0.000 1.099 240 M CB -1.139 30.668 32.600 -1.322 0.000 1.394 240 M HN 0.248 nan 8.290 nan 0.000 0.426 241 c N 0.691 119.131 118.600 -0.267 0.000 2.413 241 c HA -0.176 4.393 4.570 -0.001 0.000 0.277 241 c C 3.182 176.843 174.090 -0.715 0.000 1.228 241 c CA 1.991 58.164 56.329 -0.259 0.000 1.731 241 c CB -1.012 41.448 42.510 -0.082 0.000 2.042 241 c HN 0.696 nan 8.230 nan 0.000 0.468 242 S N 0.403 115.411 115.700 -1.153 0.000 2.355 242 S HA -0.108 4.362 4.470 -0.001 0.000 0.222 242 S C 1.685 175.936 174.600 -0.581 0.000 1.031 242 S CA 1.695 59.101 58.200 -1.323 0.000 0.993 242 S CB -1.127 61.362 63.200 -1.185 0.000 0.859 242 S HN 0.571 nan 8.310 nan 0.000 0.453 243 F N 2.575 122.340 119.950 -0.309 0.000 2.134 243 F HA 0.011 4.538 4.527 -0.001 0.000 0.299 243 F C 2.489 178.230 175.800 -0.097 0.000 1.097 243 F CA 1.358 59.279 58.000 -0.132 0.000 1.264 243 F CB -0.904 38.049 39.000 -0.079 0.000 1.001 243 F HN 0.264 nan 8.300 nan 0.000 0.479 244 D N -0.726 119.700 120.400 0.044 0.000 2.117 244 D HA -0.133 4.506 4.640 -0.001 0.000 0.198 244 D C 2.095 178.415 176.300 0.033 0.000 0.982 244 D CA 1.687 55.735 54.000 0.081 0.000 0.828 244 D CB -0.171 40.717 40.800 0.147 0.000 0.967 244 D HN 0.095 nan 8.370 nan 0.000 0.464 245 T N -0.415 114.100 114.554 -0.065 0.000 2.720 245 T HA -0.156 4.194 4.350 -0.001 0.000 0.268 245 T C 1.973 176.613 174.700 -0.099 0.000 1.037 245 T CA 1.804 63.865 62.100 -0.065 0.000 1.144 245 T CB -0.379 68.446 68.868 -0.072 0.000 0.864 245 T HN 0.238 nan 8.240 nan 0.000 0.444 246 V N -0.568 119.278 119.914 -0.113 0.000 3.461 246 V HA 0.433 4.552 4.120 -0.001 0.000 0.267 246 V C 2.098 178.168 176.094 -0.041 0.000 1.186 246 V CA 0.921 63.143 62.300 -0.130 0.000 1.154 246 V CB -0.989 30.808 31.823 -0.044 0.000 0.802 246 V HN 0.407 nan 8.190 nan 0.000 0.474 247 A N 1.986 124.809 122.820 0.005 0.000 1.993 247 A HA 0.169 4.488 4.320 -0.001 0.000 0.207 247 A C 2.383 180.015 177.584 0.081 0.000 1.224 247 A CA 0.690 52.763 52.037 0.059 0.000 0.749 247 A CB -0.238 18.877 19.000 0.191 0.000 0.884 247 A HN 0.626 nan 8.150 nan 0.000 0.467 248 R N 0.355 120.894 120.500 0.066 0.000 2.153 248 R HA 0.012 4.351 4.340 -0.001 0.000 0.218 248 R C 0.404 176.737 176.300 0.054 0.000 1.072 248 R CA 1.477 57.619 56.100 0.070 0.000 0.990 248 R CB -0.646 29.702 30.300 0.080 0.000 0.889 248 R HN 0.434 nan 8.270 nan 0.000 0.452 249 T N -2.223 112.357 114.554 0.042 0.000 2.906 249 T HA 0.264 4.614 4.350 -0.001 0.000 0.295 249 T C 0.782 175.525 174.700 0.070 0.000 1.075 249 T CA -0.412 61.718 62.100 0.049 0.000 1.005 249 T CB 1.981 70.873 68.868 0.040 0.000 1.136 249 T HN 0.102 nan 8.240 nan 0.000 0.498 250 S N 0.104 115.857 115.700 0.089 0.000 2.453 250 S HA -0.066 4.404 4.470 -0.001 0.000 0.231 250 S C 0.955 175.682 174.600 0.212 0.000 1.005 250 S CA 1.021 59.297 58.200 0.126 0.000 0.949 250 S CB -0.591 62.667 63.200 0.097 0.000 0.774 250 S HN 0.898 nan 8.310 nan 0.000 0.510 251 D N 0.297 120.811 120.400 0.190 0.000 2.440 251 D HA 0.462 5.101 4.640 -0.001 0.000 0.216 251 D C 0.705 177.091 176.300 0.142 0.000 1.150 251 D CA 0.170 54.342 54.000 0.287 0.000 0.832 251 D CB -0.253 40.669 40.800 0.203 0.000 0.992 251 D HN 0.492 nan 8.370 nan 0.000 0.502 252 A N 0.818 123.591 122.820 -0.079 0.000 2.745 252 A HA -0.218 4.101 4.320 -0.001 0.000 0.296 252 A C 1.550 179.142 177.584 0.014 0.000 1.500 252 A CA 1.135 53.015 52.037 -0.262 0.000 0.766 252 A CB -2.492 15.848 19.000 -1.100 0.000 1.030 252 A HN 0.686 nan 8.150 nan 0.000 0.489 253 S N -1.760 113.966 115.700 0.042 0.000 2.558 253 S HA 0.270 4.740 4.470 -0.001 0.000 0.217 253 S C 0.562 175.180 174.600 0.029 0.000 0.975 253 S CA 0.781 59.009 58.200 0.046 0.000 0.912 253 S CB 0.144 63.367 63.200 0.039 0.000 0.776 253 S HN 1.042 nan 8.310 nan 0.000 0.526 254 Q N 1.044 120.863 119.800 0.032 0.000 2.320 254 Q HA 0.466 4.805 4.340 -0.001 0.000 0.268 254 Q C -1.151 174.869 176.000 0.034 0.000 1.023 254 Q CA -0.648 55.167 55.803 0.021 0.000 0.744 254 Q CB 1.101 29.846 28.738 0.012 0.000 1.246 254 Q HN 0.377 nan 8.270 nan 0.000 0.462 255 L N 2.633 123.881 121.223 0.041 0.000 2.525 255 L HA 0.058 4.398 4.340 -0.001 0.000 0.278 255 L C 0.572 177.448 176.870 0.011 0.000 1.218 255 L CA 0.316 55.194 54.840 0.063 0.000 0.878 255 L CB 0.975 43.068 42.059 0.055 0.000 1.127 255 L HN 0.716 nan 8.230 nan 0.000 0.492 256 S N 5.460 121.170 115.700 0.017 0.000 2.558 256 S HA 0.095 4.564 4.470 -0.001 0.000 0.288 256 S C -1.081 173.437 174.600 -0.137 0.000 1.318 256 S CA -1.081 57.113 58.200 -0.011 0.000 1.056 256 S CB 0.818 64.058 63.200 0.067 0.000 0.853 256 S HN 0.500 nan 8.310 nan 0.000 0.505 257 P HA -0.091 nan 4.420 nan 0.000 0.221 257 P C 0.987 177.785 177.300 -0.837 0.000 1.145 257 P CA 1.202 63.790 63.100 -0.854 0.000 0.795 257 P CB -0.126 30.550 31.700 -1.706 0.000 0.775 258 F N -0.059 119.635 119.950 -0.426 0.000 2.269 258 F HA -0.146 4.380 4.527 -0.001 0.000 0.301 258 F C 2.626 178.485 175.800 0.097 0.000 1.082 258 F CA 0.886 58.856 58.000 -0.050 0.000 1.360 258 F CB -1.264 37.778 39.000 0.069 0.000 1.041 258 F HN 0.019 nan 8.300 nan 0.000 0.512 259 c N 0.048 118.798 118.600 0.249 0.000 2.446 259 c HA -0.198 4.372 4.570 -0.001 0.000 0.277 259 c C 2.714 177.062 174.090 0.430 0.000 1.275 259 c CA 1.260 57.848 56.329 0.431 0.000 1.727 259 c CB -1.456 41.188 42.510 0.223 0.000 2.010 259 c HN 0.568 nan 8.230 nan 0.000 0.486 260 Q N 0.852 120.716 119.800 0.107 0.000 2.472 260 Q HA 0.054 4.394 4.340 -0.001 0.000 0.208 260 Q C 1.647 177.554 176.000 -0.155 0.000 0.958 260 Q CA 0.967 56.787 55.803 0.028 0.000 0.932 260 Q CB -0.453 28.252 28.738 -0.055 0.000 1.007 260 Q HN 0.608 nan 8.270 nan 0.000 0.508 261 L N -0.219 120.772 121.223 -0.387 0.000 2.191 261 L HA 0.003 4.343 4.340 -0.001 0.000 0.212 261 L C 0.076 176.379 176.870 -0.944 0.000 1.103 261 L CA 0.583 54.861 54.840 -0.936 0.000 0.769 261 L CB -0.160 41.022 42.059 -1.462 0.000 0.908 261 L HN 0.184 nan 8.230 nan 0.000 0.438 262 F N -0.959 118.983 119.950 -0.014 0.000 2.522 262 F HA 0.346 4.872 4.527 -0.001 0.000 0.324 262 F C 0.894 176.680 175.800 -0.023 0.000 1.077 262 F CA -1.378 56.531 58.000 -0.152 0.000 0.944 262 F CB 1.071 39.707 39.000 -0.606 0.000 1.175 262 F HN -0.233 nan 8.300 nan 0.000 0.468 263 T N -2.708 111.920 114.554 0.123 0.000 2.816 263 T HA 0.103 4.452 4.350 -0.001 0.000 0.282 263 T C 1.216 176.097 174.700 0.301 0.000 0.993 263 T CA -0.224 61.992 62.100 0.192 0.000 0.994 263 T CB 0.672 69.621 68.868 0.134 0.000 1.025 263 T HN 0.800 nan 8.240 nan 0.000 0.529 264 H N 0.710 119.927 119.070 0.245 0.000 2.321 264 H HA -0.150 4.406 4.556 -0.001 0.000 0.300 264 H C 2.045 177.492 175.328 0.199 0.000 1.087 264 H CA 2.183 58.393 56.048 0.270 0.000 1.319 264 H CB -0.137 29.715 29.762 0.150 0.000 1.379 264 H HN 0.706 nan 8.280 nan 0.000 0.501 265 N N 0.548 119.292 118.700 0.074 0.000 2.104 265 N HA -0.155 4.585 4.740 -0.001 0.000 0.190 265 N C 1.828 177.310 175.510 -0.046 0.000 1.024 265 N CA 1.756 54.791 53.050 -0.024 0.000 0.853 265 N CB -0.081 38.425 38.487 0.031 0.000 1.008 265 N HN 0.517 nan 8.380 nan 0.000 0.424 266 E N -1.336 118.841 120.200 -0.038 0.000 2.106 266 E HA -0.161 4.188 4.350 -0.001 0.000 0.192 266 E C 1.732 178.202 176.600 -0.217 0.000 0.984 266 E CA 0.930 57.245 56.400 -0.142 0.000 0.806 266 E CB -0.225 29.406 29.700 -0.116 0.000 0.750 266 E HN 0.542 nan 8.360 nan 0.000 0.458 267 W N 1.456 122.790 121.300 0.056 0.000 2.363 267 W HA -0.123 4.537 4.660 -0.000 0.000 0.296 267 W C 2.212 178.755 176.519 0.039 0.000 1.212 267 W CA 0.579 57.975 57.345 0.084 0.000 1.260 267 W CB 0.063 29.588 29.460 0.108 0.000 1.131 267 W HN -0.045 nan 8.180 nan 0.000 0.530 268 K N 0.459 120.918 120.400 0.098 0.000 2.147 268 K HA -0.148 4.171 4.320 -0.001 0.000 0.205 268 K C 1.779 178.405 176.600 0.043 0.000 1.049 268 K CA 1.284 57.585 56.287 0.022 0.000 0.936 268 K CB -0.229 32.206 32.500 -0.108 0.000 0.722 268 K HN 0.164 nan 8.250 nan 0.000 0.446 269 K N -0.093 120.276 120.400 -0.052 0.000 2.057 269 K HA -0.170 4.149 4.320 -0.001 0.000 0.206 269 K C 2.089 178.617 176.600 -0.120 0.000 1.050 269 K CA 1.318 57.519 56.287 -0.143 0.000 0.935 269 K CB -0.247 31.910 32.500 -0.573 0.000 0.715 269 K HN 0.148 nan 8.250 nan 0.000 0.439 270 Y N 2.387 122.542 120.300 -0.242 0.000 2.181 270 Y HA -0.305 4.245 4.550 -0.001 0.000 0.288 270 Y C 2.147 178.142 175.900 0.158 0.000 1.146 270 Y CA 1.832 59.930 58.100 -0.003 0.000 1.164 270 Y CB -0.327 38.205 38.460 0.120 0.000 0.982 270 Y HN 0.083 nan 8.280 nan 0.000 0.515 271 N N -0.818 118.080 118.700 0.330 0.000 2.104 271 N HA -0.287 4.453 4.740 -0.001 0.000 0.190 271 N C 1.801 177.331 175.510 0.034 0.000 1.024 271 N CA 1.827 54.995 53.050 0.197 0.000 0.853 271 N CB -0.747 37.872 38.487 0.221 0.000 1.008 271 N HN 0.516 nan 8.380 nan 0.000 0.424 272 Y N 0.346 120.592 120.300 -0.091 0.000 2.200 272 Y HA -0.065 4.485 4.550 -0.001 0.000 0.290 272 Y C 2.069 177.788 175.900 -0.301 0.000 1.137 272 Y CA 1.099 59.077 58.100 -0.205 0.000 1.163 272 Y CB -0.610 37.713 38.460 -0.228 0.000 0.988 272 Y HN 0.182 nan 8.280 nan 0.000 0.518 273 L N 0.474 121.581 121.223 -0.193 0.000 2.021 273 L HA -0.299 4.040 4.340 -0.001 0.000 0.215 273 L C 2.081 178.826 176.870 -0.209 0.000 1.074 273 L CA 2.049 56.807 54.840 -0.137 0.000 0.760 273 L CB -0.899 41.289 42.059 0.215 0.000 0.889 273 L HN 0.235 nan 8.230 nan 0.000 0.433 274 Q N -0.518 119.128 119.800 -0.257 0.000 2.079 274 Q HA -0.119 4.221 4.340 -0.001 0.000 0.200 274 Q C 2.389 178.285 176.000 -0.173 0.000 0.974 274 Q CA 1.756 57.418 55.803 -0.236 0.000 0.840 274 Q CB -0.702 27.863 28.738 -0.288 0.000 0.898 274 Q HN 0.602 nan 8.270 nan 0.000 0.430 275 S N 1.173 116.736 115.700 -0.229 0.000 2.383 275 S HA -0.085 4.385 4.470 -0.001 0.000 0.229 275 S C 2.106 176.643 174.600 -0.105 0.000 1.030 275 S CA 0.840 58.924 58.200 -0.192 0.000 1.002 275 S CB -0.242 62.762 63.200 -0.327 0.000 0.829 275 S HN 0.261 nan 8.310 nan 0.000 0.467 276 L N 0.833 121.863 121.223 -0.321 0.000 2.017 276 L HA -0.065 4.274 4.340 -0.001 0.000 0.208 276 L C 2.794 179.711 176.870 0.078 0.000 1.073 276 L CA 1.251 56.009 54.840 -0.138 0.000 0.745 276 L CB -1.085 40.800 42.059 -0.290 0.000 0.894 276 L HN 0.422 nan 8.230 nan 0.000 0.432 277 G N -0.209 108.601 108.800 0.016 0.000 2.440 277 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.218 277 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.218 277 G C 1.689 176.664 174.900 0.125 0.000 1.154 277 G CA 0.500 45.643 45.100 0.071 0.000 0.767 277 G HN 0.150 nan 8.290 nan 0.000 0.552 278 K N -0.309 120.177 120.400 0.144 0.000 2.103 278 K HA 0.010 4.329 4.320 -0.001 0.000 0.204 278 K C 2.055 178.730 176.600 0.125 0.000 1.052 278 K CA 0.597 57.024 56.287 0.234 0.000 0.945 278 K CB -0.621 32.023 32.500 0.241 0.000 0.722 278 K HN 0.472 nan 8.250 nan 0.000 0.443 279 Y N 0.254 120.500 120.300 -0.090 0.000 2.163 279 Y HA -0.223 4.326 4.550 -0.001 0.000 0.288 279 Y C 1.729 177.283 175.900 -0.576 0.000 1.136 279 Y CA 1.581 59.391 58.100 -0.483 0.000 1.147 279 Y CB -0.184 37.905 38.460 -0.619 0.000 0.987 279 Y HN -0.021 nan 8.280 nan 0.000 0.509 280 Y N -0.852 119.355 120.300 -0.155 0.000 2.517 280 Y HA 0.165 4.714 4.550 -0.001 0.000 0.281 280 Y C 2.381 178.118 175.900 -0.272 0.000 1.125 280 Y CA 0.717 58.686 58.100 -0.219 0.000 1.283 280 Y CB -0.435 37.976 38.460 -0.082 0.000 1.042 280 Y HN 0.165 nan 8.280 nan 0.000 0.547 281 G N -1.842 106.855 108.800 -0.171 0.000 2.441 281 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.212 281 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.212 281 G C 0.815 175.231 174.900 -0.807 0.000 1.164 281 G CA 0.721 45.521 45.100 -0.499 0.000 0.811 281 G HN 0.397 nan 8.290 nan 0.000 0.535 282 Y N -0.513 119.740 120.300 -0.079 0.000 2.435 282 Y HA 0.354 4.904 4.550 -0.001 0.000 0.270 282 Y C 1.833 177.552 175.900 -0.301 0.000 1.093 282 Y CA -0.539 57.508 58.100 -0.087 0.000 1.226 282 Y CB 0.341 38.782 38.460 -0.033 0.000 1.289 282 Y HN 0.274 nan 8.280 nan 0.000 0.529 283 G N -0.227 108.261 108.800 -0.521 0.000 2.641 283 G HA2 0.428 4.388 3.960 -0.001 0.000 0.239 283 G HA3 0.428 4.388 3.960 -0.001 0.000 0.239 283 G C 1.091 175.184 174.900 -1.344 0.000 1.402 283 G CA 0.000 44.330 45.100 -1.284 0.000 1.046 283 G HN 0.165 nan 8.290 nan 0.000 0.565 284 A N -0.985 120.746 122.820 -1.816 0.000 2.121 284 A HA 0.182 4.501 4.320 -0.001 0.000 0.218 284 A C 2.380 179.374 177.584 -0.984 0.000 1.154 284 A CA 1.857 53.297 52.037 -0.995 0.000 0.679 284 A CB -0.736 17.969 19.000 -0.492 0.000 0.795 284 A HN 0.949 nan 8.150 nan 0.000 0.458 285 G N -0.432 107.321 108.800 -1.745 0.000 2.471 285 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.219 285 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.219 285 G C 0.780 175.451 174.900 -0.382 0.000 1.125 285 G CA 0.331 44.779 45.100 -1.088 0.000 0.775 285 G HN 0.495 nan 8.290 nan 0.000 0.548 286 N N 0.333 118.776 118.700 -0.428 0.000 2.426 286 N HA 0.228 4.968 4.740 -0.001 0.000 0.275 286 N C -1.816 173.611 175.510 -0.138 0.000 1.019 286 N CA -1.739 51.203 53.050 -0.181 0.000 0.941 286 N CB 2.372 40.786 38.487 -0.122 0.000 1.123 286 N HN -0.195 nan 8.380 nan 0.000 0.486 287 P HA -0.045 nan 4.420 nan 0.000 0.221 287 P C 0.775 178.078 177.300 0.004 0.000 1.145 287 P CA 1.132 64.212 63.100 -0.034 0.000 0.795 287 P CB 0.416 32.108 31.700 -0.014 0.000 0.775 288 L N -2.568 118.675 121.223 0.033 0.000 2.959 288 L HA 0.318 4.658 4.340 -0.001 0.000 0.259 288 L C 2.018 178.772 176.870 -0.194 0.000 1.185 288 L CA -0.120 54.724 54.840 0.007 0.000 0.998 288 L CB -0.163 41.931 42.059 0.058 0.000 1.337 288 L HN -0.028 nan 8.230 nan 0.000 0.555 289 G N 1.416 110.120 108.800 -0.161 0.000 2.464 289 G HA2 -0.142 3.818 3.960 -0.001 0.000 0.214 289 G HA3 -0.142 3.818 3.960 -0.001 0.000 0.214 289 G C -0.868 173.917 174.900 -0.191 0.000 1.218 289 G CA 0.699 45.631 45.100 -0.280 0.000 0.794 289 G HN 0.232 nan 8.290 nan 0.000 0.542 290 P HA 0.023 nan 4.420 nan 0.000 0.220 290 P C 1.986 179.472 177.300 0.310 0.000 1.148 290 P CA 1.569 64.748 63.100 0.130 0.000 0.803 290 P CB -0.072 31.657 31.700 0.048 0.000 0.782 291 A N -0.228 122.785 122.820 0.320 0.000 2.076 291 A HA -0.225 4.095 4.320 -0.001 0.000 0.220 291 A C 2.037 179.731 177.584 0.183 0.000 1.160 291 A CA 1.358 53.553 52.037 0.263 0.000 0.653 291 A CB -1.019 18.136 19.000 0.259 0.000 0.801 291 A HN 0.119 nan 8.150 nan 0.000 0.455 292 Q N -0.669 119.147 119.800 0.028 0.000 2.369 292 Q HA -0.051 4.289 4.340 -0.001 0.000 0.206 292 Q C 1.730 177.766 176.000 0.061 0.000 0.963 292 Q CA 1.215 57.039 55.803 0.034 0.000 0.894 292 Q CB -0.613 28.006 28.738 -0.199 0.000 0.965 292 Q HN 0.645 nan 8.270 nan 0.000 0.475 293 G N -0.454 108.390 108.800 0.072 0.000 3.126 293 G HA2 0.107 4.067 3.960 -0.001 0.000 0.224 293 G HA3 0.107 4.067 3.960 -0.001 0.000 0.224 293 G C 1.342 176.289 174.900 0.078 0.000 1.142 293 G CA -0.291 44.864 45.100 0.092 0.000 0.759 293 G HN 0.216 nan 8.290 nan 0.000 0.550 294 I N 1.282 121.844 120.570 -0.014 0.000 2.252 294 I HA -0.068 4.101 4.170 -0.001 0.000 0.245 294 I C 2.974 178.975 176.117 -0.193 0.000 1.102 294 I CA 1.085 62.302 61.300 -0.139 0.000 1.385 294 I CB -0.131 37.673 38.000 -0.327 0.000 1.064 294 I HN 0.224 nan 8.210 nan 0.000 0.414 295 G N 0.740 109.408 108.800 -0.219 0.000 2.459 295 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.217 295 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.217 295 G C 1.625 176.466 174.900 -0.099 0.000 1.183 295 G CA 0.619 45.587 45.100 -0.219 0.000 0.776 295 G HN 0.339 nan 8.290 nan 0.000 0.552 296 F N 1.964 121.844 119.950 -0.118 0.000 2.134 296 F HA -0.077 4.449 4.527 -0.001 0.000 0.299 296 F C 2.900 178.642 175.800 -0.096 0.000 1.097 296 F CA 2.058 60.012 58.000 -0.077 0.000 1.264 296 F CB -0.411 38.561 39.000 -0.048 0.000 1.001 296 F HN 0.111 nan 8.300 nan 0.000 0.479 297 T N 0.739 115.302 114.554 0.016 0.000 2.720 297 T HA -0.216 4.134 4.350 -0.001 0.000 0.268 297 T C 1.717 176.284 174.700 -0.221 0.000 1.037 297 T CA 1.696 63.740 62.100 -0.093 0.000 1.144 297 T CB -0.372 68.487 68.868 -0.016 0.000 0.864 297 T HN 0.296 nan 8.240 nan 0.000 0.444 298 N N 0.918 119.484 118.700 -0.223 0.000 2.244 298 N HA -0.045 4.695 4.740 -0.001 0.000 0.183 298 N C 1.886 177.246 175.510 -0.251 0.000 1.016 298 N CA 0.805 53.713 53.050 -0.237 0.000 0.866 298 N CB -0.169 38.165 38.487 -0.255 0.000 0.980 298 N HN 0.581 nan 8.380 nan 0.000 0.430 299 E N 0.470 120.490 120.200 -0.301 0.000 2.110 299 E HA -0.141 4.209 4.350 -0.001 0.000 0.193 299 E C 1.815 178.262 176.600 -0.255 0.000 0.988 299 E CA 0.526 56.791 56.400 -0.225 0.000 0.804 299 E CB -0.045 29.525 29.700 -0.217 0.000 0.745 299 E HN 0.113 nan 8.360 nan 0.000 0.458 300 L N 1.050 121.969 121.223 -0.507 0.000 2.093 300 L HA -0.111 4.228 4.340 -0.001 0.000 0.208 300 L C 1.986 178.714 176.870 -0.236 0.000 1.085 300 L CA 1.388 55.951 54.840 -0.461 0.000 0.755 300 L CB -0.187 41.550 42.059 -0.537 0.000 0.904 300 L HN 0.097 nan 8.230 nan 0.000 0.435 301 I N -0.445 120.007 120.570 -0.196 0.000 2.226 301 I HA -0.303 3.867 4.170 -0.001 0.000 0.245 301 I C 2.579 178.639 176.117 -0.094 0.000 1.100 301 I CA 1.176 62.400 61.300 -0.126 0.000 1.374 301 I CB -0.613 37.299 38.000 -0.148 0.000 1.057 301 I HN 0.354 nan 8.210 nan 0.000 0.413 302 A N 0.895 123.661 122.820 -0.090 0.000 1.908 302 A HA -0.225 4.094 4.320 -0.001 0.000 0.218 302 A C 2.385 179.942 177.584 -0.045 0.000 1.181 302 A CA 1.658 53.680 52.037 -0.026 0.000 0.627 302 A CB -0.559 18.479 19.000 0.064 0.000 0.818 302 A HN 0.327 nan 8.150 nan 0.000 0.445 303 R N -0.647 119.770 120.500 -0.140 0.000 2.075 303 R HA 0.037 4.377 4.340 -0.001 0.000 0.232 303 R C 2.077 178.314 176.300 -0.105 0.000 1.126 303 R CA 1.332 57.280 56.100 -0.253 0.000 0.963 303 R CB -0.499 29.429 30.300 -0.620 0.000 0.858 303 R HN 0.492 nan 8.270 nan 0.000 0.435 304 L N 0.286 121.466 121.223 -0.072 0.000 2.083 304 L HA -0.148 4.192 4.340 -0.001 0.000 0.209 304 L C 2.236 179.114 176.870 0.013 0.000 1.083 304 L CA 1.678 56.519 54.840 0.003 0.000 0.752 304 L CB -0.534 41.553 42.059 0.047 0.000 0.899 304 L HN 0.387 nan 8.230 nan 0.000 0.433 305 T N -4.212 110.339 114.554 -0.005 0.000 3.069 305 T HA 0.143 4.492 4.350 -0.001 0.000 0.252 305 T C 0.835 175.533 174.700 -0.002 0.000 1.053 305 T CA -0.517 61.583 62.100 0.000 0.000 0.964 305 T CB 0.005 68.868 68.868 -0.009 0.000 1.005 305 T HN 0.237 nan 8.240 nan 0.000 0.532 306 R N 0.733 121.230 120.500 -0.004 0.000 3.322 306 R HA -0.121 4.218 4.340 -0.001 0.000 0.253 306 R C -0.801 175.500 176.300 0.001 0.000 0.987 306 R CA 0.477 56.577 56.100 -0.000 0.000 0.666 306 R CB -2.456 27.848 30.300 0.007 0.000 1.072 306 R HN 0.473 nan 8.270 nan 0.000 0.447 307 S N -0.555 115.145 115.700 0.001 0.000 2.599 307 S HA 0.553 5.022 4.470 -0.001 0.000 0.287 307 S C -2.491 172.113 174.600 0.006 0.000 1.105 307 S CA -1.427 56.772 58.200 -0.002 0.000 0.899 307 S CB 2.457 65.648 63.200 -0.015 0.000 1.100 307 S HN -0.083 nan 8.310 nan 0.000 0.482 308 P HA 0.090 nan 4.420 nan 0.000 0.267 308 P C -0.772 176.493 177.300 -0.058 0.000 1.200 308 P CA -0.282 62.806 63.100 -0.019 0.000 0.772 308 P CB 0.258 31.939 31.700 -0.032 0.000 0.855 309 V N 4.024 123.869 119.914 -0.115 0.000 2.673 309 V HA -0.049 4.071 4.120 -0.001 0.000 0.303 309 V C 0.676 176.673 176.094 -0.162 0.000 1.046 309 V CA 0.710 62.893 62.300 -0.194 0.000 1.126 309 V CB -0.339 31.256 31.823 -0.380 0.000 0.934 309 V HN 0.495 nan 8.190 nan 0.000 0.487 310 Q N 3.716 123.423 119.800 -0.154 0.000 2.363 310 Q HA 0.609 4.949 4.340 -0.001 0.000 0.265 310 Q C -1.026 174.870 176.000 -0.173 0.000 1.032 310 Q CA -0.385 55.340 55.803 -0.130 0.000 0.746 310 Q CB 1.882 30.562 28.738 -0.096 0.000 1.237 310 Q HN 0.877 nan 8.270 nan 0.000 0.475 311 D N 0.564 120.855 120.400 -0.182 0.000 2.706 311 D HA 0.120 4.760 4.640 -0.001 0.000 0.225 311 D C -0.902 175.259 176.300 -0.232 0.000 1.241 311 D CA -0.489 53.336 54.000 -0.292 0.000 0.784 311 D CB 1.009 41.607 40.800 -0.336 0.000 1.521 311 D HN 0.634 nan 8.370 nan 0.000 0.461 312 H N 1.458 120.363 119.070 -0.276 0.000 2.767 312 H HA 0.285 4.841 4.556 -0.001 0.000 0.235 312 H C -0.140 174.939 175.328 -0.415 0.000 1.256 312 H CA -0.046 55.856 56.048 -0.243 0.000 0.957 312 H CB -0.103 29.575 29.762 -0.140 0.000 2.117 312 H HN 0.377 nan 8.280 nan 0.000 0.602 313 T N -0.876 113.203 114.554 -0.791 0.000 3.166 313 T HA 0.062 4.412 4.350 -0.001 0.000 0.182 313 T C 1.620 175.771 174.700 -0.915 0.000 0.810 313 T CA 0.927 62.106 62.100 -1.534 0.000 1.441 313 T CB -0.289 67.427 68.868 -1.921 0.000 2.201 313 T HN 0.203 nan 8.240 nan 0.000 0.414 314 S N 1.599 116.878 115.700 -0.701 0.000 2.578 314 S HA 0.269 4.739 4.470 -0.001 0.000 0.231 314 S C 0.851 175.371 174.600 -0.133 0.000 0.994 314 S CA -0.074 57.983 58.200 -0.237 0.000 0.956 314 S CB -0.877 62.267 63.200 -0.094 0.000 0.870 314 S HN 0.973 nan 8.310 nan 0.000 0.494 315 T N 1.212 115.640 114.554 -0.209 0.000 2.860 315 T HA 0.293 4.643 4.350 -0.001 0.000 0.299 315 T C -0.212 174.410 174.700 -0.130 0.000 1.045 315 T CA -0.680 61.324 62.100 -0.161 0.000 1.071 315 T CB 0.546 69.270 68.868 -0.240 0.000 0.985 315 T HN 0.254 nan 8.240 nan 0.000 0.537 316 N N 0.760 119.399 118.700 -0.102 0.000 2.444 316 N HA 0.135 4.875 4.740 -0.001 0.000 0.262 316 N C 1.292 176.731 175.510 -0.119 0.000 0.974 316 N CA -0.215 52.762 53.050 -0.122 0.000 0.933 316 N CB 1.774 40.203 38.487 -0.097 0.000 1.137 316 N HN 0.788 nan 8.380 nan 0.000 0.498 317 S N 2.282 117.908 115.700 -0.123 0.000 2.399 317 S HA -0.135 4.335 4.470 -0.001 0.000 0.231 317 S C 1.560 176.111 174.600 -0.082 0.000 1.022 317 S CA 1.369 59.501 58.200 -0.112 0.000 0.983 317 S CB -0.393 62.750 63.200 -0.094 0.000 0.803 317 S HN 0.583 nan 8.310 nan 0.000 0.480 318 T N 3.028 117.546 114.554 -0.060 0.000 2.746 318 T HA 0.115 4.464 4.350 -0.001 0.000 0.267 318 T C 1.713 176.419 174.700 0.010 0.000 1.039 318 T CA 1.417 63.505 62.100 -0.020 0.000 1.142 318 T CB -0.485 68.379 68.868 -0.006 0.000 0.866 318 T HN 0.317 nan 8.240 nan 0.000 0.444 319 L N 1.366 122.603 121.223 0.024 0.000 2.093 319 L HA -0.036 4.304 4.340 -0.001 0.000 0.208 319 L C 2.725 179.613 176.870 0.030 0.000 1.085 319 L CA 0.974 55.861 54.840 0.077 0.000 0.755 319 L CB -0.697 41.444 42.059 0.137 0.000 0.904 319 L HN 0.264 nan 8.230 nan 0.000 0.435 320 V N -5.729 114.108 119.914 -0.128 0.000 3.129 320 V HA 0.007 4.126 4.120 -0.001 0.000 0.259 320 V C 1.917 177.928 176.094 -0.139 0.000 1.116 320 V CA 1.196 63.285 62.300 -0.351 0.000 1.127 320 V CB 0.174 31.609 31.823 -0.647 0.000 0.742 320 V HN 0.244 nan 8.190 nan 0.000 0.474 321 S N 0.924 116.589 115.700 -0.060 0.000 2.548 321 S HA 0.190 4.659 4.470 -0.001 0.000 0.215 321 S C 0.782 175.395 174.600 0.021 0.000 0.976 321 S CA 0.131 58.318 58.200 -0.023 0.000 0.908 321 S CB -0.429 62.750 63.200 -0.035 0.000 0.781 321 S HN 0.701 nan 8.310 nan 0.000 0.519 322 N N 1.699 120.430 118.700 0.051 0.000 2.444 322 N HA 0.319 5.059 4.740 -0.001 0.000 0.262 322 N C -2.447 173.107 175.510 0.073 0.000 0.974 322 N CA -2.286 50.799 53.050 0.059 0.000 0.933 322 N CB 1.669 40.198 38.487 0.069 0.000 1.137 322 N HN -0.197 nan 8.380 nan 0.000 0.498 323 P HA -0.130 nan 4.420 nan 0.000 0.217 323 P C 0.694 177.980 177.300 -0.024 0.000 1.148 323 P CA 1.300 64.398 63.100 -0.003 0.000 0.834 323 P CB 0.276 31.972 31.700 -0.007 0.000 0.783 324 A N -0.845 122.001 122.820 0.043 0.000 2.015 324 A HA -0.128 4.192 4.320 -0.001 0.000 0.219 324 A C 2.011 179.714 177.584 0.198 0.000 1.163 324 A CA 2.218 54.314 52.037 0.099 0.000 0.646 324 A CB -1.483 17.578 19.000 0.103 0.000 0.806 324 A HN 0.352 nan 8.150 nan 0.000 0.448 325 T N -6.323 108.347 114.554 0.194 0.000 3.001 325 T HA 0.396 4.745 4.350 -0.001 0.000 0.251 325 T C 0.076 174.986 174.700 0.349 0.000 1.040 325 T CA 0.082 62.389 62.100 0.345 0.000 0.985 325 T CB -0.050 68.978 68.868 0.267 0.000 1.011 325 T HN 0.248 nan 8.240 nan 0.000 0.509 326 F N 2.945 122.839 119.950 -0.093 0.000 2.883 326 F HA 0.364 4.891 4.527 -0.001 0.000 0.383 326 F C -2.851 172.789 175.800 -0.268 0.000 1.342 326 F CA -2.046 55.844 58.000 -0.184 0.000 1.150 326 F CB 1.456 40.416 39.000 -0.067 0.000 2.189 326 F HN -0.121 nan 8.300 nan 0.000 0.593 327 P HA 0.145 nan 4.420 nan 0.000 0.271 327 P C 0.434 177.551 177.300 -0.305 0.000 1.216 327 P CA -0.020 62.843 63.100 -0.394 0.000 0.776 327 P CB 1.696 33.092 31.700 -0.507 0.000 0.881 328 L N 1.946 123.090 121.223 -0.131 0.000 2.607 328 L HA 0.137 4.477 4.340 -0.001 0.000 0.228 328 L C 1.209 178.082 176.870 0.004 0.000 1.123 328 L CA 0.490 55.289 54.840 -0.068 0.000 0.890 328 L CB -0.553 41.499 42.059 -0.010 0.000 1.103 328 L HN 0.549 nan 8.230 nan 0.000 0.468 329 N N -1.215 117.483 118.700 -0.003 0.000 2.536 329 N HA 0.212 4.951 4.740 -0.001 0.000 0.286 329 N C 0.717 176.194 175.510 -0.055 0.000 1.577 329 N CA 0.161 53.211 53.050 0.001 0.000 0.883 329 N CB 0.761 39.239 38.487 -0.016 0.000 1.390 329 N HN -0.017 nan 8.380 nan 0.000 0.491 330 A N 0.833 123.569 122.820 -0.140 0.000 2.218 330 A HA 0.053 4.373 4.320 -0.001 0.000 0.209 330 A C 1.872 179.239 177.584 -0.362 0.000 1.168 330 A CA 1.220 53.044 52.037 -0.355 0.000 0.804 330 A CB -0.571 18.036 19.000 -0.655 0.000 0.834 330 A HN 0.702 nan 8.150 nan 0.000 0.482 331 T N -2.867 111.548 114.554 -0.232 0.000 11.028 331 T HA -0.321 4.028 4.350 -0.001 0.000 0.411 331 T C 0.269 174.904 174.700 -0.109 0.000 1.501 331 T CA 2.164 64.205 62.100 -0.098 0.000 2.469 331 T CB -1.738 67.105 68.868 -0.042 0.000 2.866 331 T HN 0.540 nan 8.240 nan 0.000 1.020 332 M N 0.840 120.295 119.600 -0.241 0.000 2.326 332 M HA 0.677 5.157 4.480 -0.001 0.000 0.306 332 M C -1.539 174.562 176.300 -0.331 0.000 1.054 332 M CA -0.840 54.392 55.300 -0.114 0.000 0.922 332 M CB 2.320 34.959 32.600 0.065 0.000 1.632 332 M HN 0.265 nan 8.290 nan 0.000 0.436 333 Y N 1.372 121.681 120.300 0.016 0.000 2.425 333 Y HA 0.730 5.280 4.550 -0.001 0.000 0.344 333 Y C -0.520 175.299 175.900 -0.135 0.000 0.969 333 Y CA -1.003 57.092 58.100 -0.007 0.000 1.052 333 Y CB 2.008 40.469 38.460 0.002 0.000 1.215 333 Y HN 0.321 nan 8.280 nan 0.000 0.451 334 V N 3.176 123.043 119.914 -0.079 0.000 2.569 334 V HA 0.402 4.522 4.120 -0.001 0.000 0.301 334 V C -1.203 174.657 176.094 -0.390 0.000 1.044 334 V CA -0.886 61.169 62.300 -0.409 0.000 0.874 334 V CB 1.839 33.251 31.823 -0.686 0.000 1.002 334 V HN 0.682 nan 8.190 nan 0.000 0.424 335 D N 3.502 123.617 120.400 -0.475 0.000 2.505 335 D HA 0.585 5.224 4.640 -0.001 0.000 0.249 335 D C -1.032 174.861 176.300 -0.679 0.000 1.082 335 D CA -0.107 53.691 54.000 -0.336 0.000 0.839 335 D CB 2.299 43.094 40.800 -0.009 0.000 1.317 335 D HN 0.275 nan 8.370 nan 0.000 0.497 336 F N 0.891 120.727 119.950 -0.189 0.000 2.436 336 F HA 0.470 4.997 4.527 -0.001 0.000 0.340 336 F C 1.006 176.666 175.800 -0.233 0.000 1.113 336 F CA -0.287 57.581 58.000 -0.219 0.000 1.022 336 F CB 1.901 40.772 39.000 -0.216 0.000 1.128 336 F HN 0.132 nan 8.300 nan 0.000 0.466 337 S N 1.329 116.942 115.700 -0.146 0.000 3.121 337 S HA 0.559 5.029 4.470 -0.001 0.000 0.324 337 S C -1.542 172.833 174.600 -0.375 0.000 1.192 337 S CA -0.605 57.418 58.200 -0.295 0.000 0.937 337 S CB 1.008 64.073 63.200 -0.226 0.000 1.336 337 S HN 0.605 nan 8.310 nan 0.000 0.664 338 H N 1.006 120.064 119.070 -0.019 0.000 2.797 338 H HA 0.292 4.847 4.556 -0.001 0.000 0.372 338 H C 0.114 175.425 175.328 -0.028 0.000 1.168 338 H CA -0.073 55.981 56.048 0.009 0.000 1.163 338 H CB 1.362 31.131 29.762 0.010 0.000 1.778 338 H HN 0.782 nan 8.280 nan 0.000 0.551 339 D N 0.838 121.324 120.400 0.143 0.000 2.126 339 D HA -0.223 4.417 4.640 -0.001 0.000 0.190 339 D C 0.944 177.212 176.300 -0.053 0.000 1.001 339 D CA 1.418 55.444 54.000 0.043 0.000 0.841 339 D CB -0.209 40.620 40.800 0.049 0.000 0.949 339 D HN 0.313 nan 8.370 nan 0.000 0.446 340 N N 0.247 118.865 118.700 -0.137 0.000 2.106 340 N HA -0.063 4.677 4.740 -0.001 0.000 0.188 340 N C 1.995 177.373 175.510 -0.219 0.000 1.029 340 N CA 1.272 54.043 53.050 -0.465 0.000 0.848 340 N CB -0.533 37.373 38.487 -0.968 0.000 1.007 340 N HN 0.176 nan 8.380 nan 0.000 0.423 341 S N 0.908 116.600 115.700 -0.014 0.000 2.382 341 S HA -0.005 4.464 4.470 -0.001 0.000 0.228 341 S C 1.989 176.497 174.600 -0.154 0.000 1.027 341 S CA 0.897 59.105 58.200 0.014 0.000 0.991 341 S CB -0.112 63.132 63.200 0.073 0.000 0.823 341 S HN 0.302 nan 8.310 nan 0.000 0.469 342 M N 0.433 119.883 119.600 -0.249 0.000 2.175 342 M HA -0.074 4.405 4.480 -0.001 0.000 0.264 342 M C 2.092 178.003 176.300 -0.648 0.000 1.063 342 M CA 1.025 55.977 55.300 -0.581 0.000 1.119 342 M CB -0.507 31.797 32.600 -0.494 0.000 1.377 342 M HN 0.146 nan 8.290 nan 0.000 0.415 343 V N -0.349 119.461 119.914 -0.174 0.000 2.287 343 V HA -0.268 3.851 4.120 -0.001 0.000 0.248 343 V C 2.330 178.572 176.094 0.246 0.000 1.053 343 V CA 2.156 64.553 62.300 0.161 0.000 1.027 343 V CB -0.732 31.240 31.823 0.247 0.000 0.646 343 V HN 0.433 nan 8.190 nan 0.000 0.447 344 S N -0.225 115.540 115.700 0.107 0.000 2.368 344 S HA -0.127 4.343 4.470 -0.001 0.000 0.225 344 S C 1.872 176.562 174.600 0.150 0.000 1.030 344 S CA 1.664 59.938 58.200 0.124 0.000 0.999 344 S CB -0.354 62.869 63.200 0.039 0.000 0.844 344 S HN 0.498 nan 8.310 nan 0.000 0.459 345 I N 0.681 121.255 120.570 0.007 0.000 2.179 345 I HA -0.187 3.983 4.170 -0.001 0.000 0.242 345 I C 1.919 178.169 176.117 0.222 0.000 1.088 345 I CA 1.208 62.527 61.300 0.032 0.000 1.357 345 I CB -0.378 37.493 38.000 -0.215 0.000 1.051 345 I HN 0.197 nan 8.210 nan 0.000 0.409 346 F N 0.381 120.480 119.950 0.248 0.000 2.134 346 F HA -0.191 4.335 4.527 -0.001 0.000 0.299 346 F C 2.271 178.171 175.800 0.165 0.000 1.097 346 F CA 1.254 59.405 58.000 0.252 0.000 1.264 346 F CB -1.457 37.738 39.000 0.325 0.000 1.001 346 F HN -0.030 nan 8.300 nan 0.000 0.479 347 F N 0.138 120.312 119.950 0.373 0.000 2.186 347 F HA -0.095 4.432 4.527 -0.001 0.000 0.299 347 F C 2.497 178.375 175.800 0.130 0.000 1.090 347 F CA 1.109 59.231 58.000 0.203 0.000 1.307 347 F CB -0.992 38.046 39.000 0.063 0.000 1.019 347 F HN -0.055 nan 8.300 nan 0.000 0.489 348 A N -0.129 122.891 122.820 0.333 0.000 1.972 348 A HA -0.129 4.190 4.320 -0.001 0.000 0.219 348 A C 2.077 179.812 177.584 0.252 0.000 1.169 348 A CA 1.232 53.465 52.037 0.326 0.000 0.635 348 A CB -1.020 18.171 19.000 0.318 0.000 0.810 348 A HN 0.414 nan 8.150 nan 0.000 0.446 349 L N -1.200 120.161 121.223 0.230 0.000 2.552 349 L HA 0.107 4.446 4.340 -0.001 0.000 0.227 349 L C 1.753 178.734 176.870 0.184 0.000 1.146 349 L CA 0.586 55.547 54.840 0.201 0.000 0.858 349 L CB -0.219 42.000 42.059 0.266 0.000 0.969 349 L HN 0.602 nan 8.230 nan 0.000 0.451 350 G N -0.291 108.584 108.800 0.125 0.000 2.148 350 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.254 350 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.254 350 G C 0.834 175.718 174.900 -0.027 0.000 0.981 350 G CA 0.400 45.530 45.100 0.049 0.000 0.670 350 G HN 0.336 nan 8.290 nan 0.000 0.528 351 L N -1.580 119.602 121.223 -0.069 0.000 2.275 351 L HA 0.074 4.414 4.340 -0.001 0.000 0.215 351 L C 1.717 178.150 176.870 -0.729 0.000 1.119 351 L CA 0.969 55.635 54.840 -0.290 0.000 0.790 351 L CB -0.131 41.719 42.059 -0.348 0.000 0.919 351 L HN 0.346 nan 8.230 nan 0.000 0.443 352 Y N -1.470 118.630 120.300 -0.333 0.000 2.751 352 Y HA 0.170 4.719 4.550 -0.001 0.000 0.289 352 Y C 1.209 176.919 175.900 -0.316 0.000 1.110 352 Y CA -0.482 57.388 58.100 -0.384 0.000 1.251 352 Y CB -0.434 37.577 38.460 -0.749 0.000 1.178 352 Y HN 0.030 nan 8.280 nan 0.000 0.540 353 N N -0.106 118.295 118.700 -0.498 0.000 2.521 353 N HA -0.014 4.725 4.740 -0.001 0.000 0.188 353 N C 1.899 177.127 175.510 -0.470 0.000 1.146 353 N CA 0.744 53.487 53.050 -0.512 0.000 0.893 353 N CB 0.124 38.260 38.487 -0.584 0.000 0.975 353 N HN 0.490 nan 8.380 nan 0.000 0.451 354 G N -1.415 107.175 108.800 -0.350 0.000 3.088 354 G HA2 -0.008 3.951 3.960 -0.001 0.000 0.217 354 G HA3 -0.008 3.951 3.960 -0.001 0.000 0.217 354 G C 0.210 175.134 174.900 0.039 0.000 1.159 354 G CA -0.031 45.061 45.100 -0.014 0.000 0.760 354 G HN 0.121 nan 8.290 nan 0.000 0.550 355 T N 2.141 116.725 114.554 0.050 0.000 2.771 355 T HA 0.371 4.721 4.350 -0.001 0.000 0.291 355 T C -0.304 174.414 174.700 0.029 0.000 0.954 355 T CA -0.368 61.773 62.100 0.069 0.000 1.045 355 T CB 1.845 70.789 68.868 0.126 0.000 0.917 355 T HN 0.050 nan 8.240 nan 0.000 0.484 356 E N 3.335 123.530 120.200 -0.008 0.000 2.349 356 E HA 0.273 4.622 4.350 -0.001 0.000 0.262 356 E C -2.271 174.275 176.600 -0.091 0.000 1.088 356 E CA -2.524 53.867 56.400 -0.015 0.000 0.899 356 E CB 0.296 29.993 29.700 -0.004 0.000 1.044 356 E HN 0.323 nan 8.360 nan 0.000 0.420 357 P HA -0.030 nan 4.420 nan 0.000 0.262 357 P C -0.450 176.765 177.300 -0.142 0.000 1.182 357 P CA -0.047 63.013 63.100 -0.067 0.000 0.761 357 P CB 0.257 32.030 31.700 0.122 0.000 0.795 358 L N 2.664 123.650 121.223 -0.396 0.000 2.453 358 L HA 0.084 4.423 4.340 -0.001 0.000 0.272 358 L C 1.082 178.032 176.870 0.133 0.000 1.182 358 L CA 0.593 55.337 54.840 -0.161 0.000 0.858 358 L CB 0.039 41.913 42.059 -0.308 0.000 1.120 358 L HN 0.338 nan 8.230 nan 0.000 0.474 359 S N 2.949 118.742 115.700 0.154 0.000 2.552 359 S HA 0.068 4.538 4.470 -0.001 0.000 0.289 359 S C 1.238 175.970 174.600 0.221 0.000 1.304 359 S CA -0.093 58.202 58.200 0.159 0.000 1.063 359 S CB 0.240 63.501 63.200 0.101 0.000 0.848 359 S HN 0.618 nan 8.310 nan 0.000 0.499 360 R N 1.947 122.540 120.500 0.155 0.000 2.310 360 R HA 0.067 4.407 4.340 -0.001 0.000 0.202 360 R C 1.541 178.016 176.300 0.292 0.000 0.933 360 R CA 1.006 57.194 56.100 0.147 0.000 1.054 360 R CB 0.009 30.320 30.300 0.018 0.000 0.985 360 R HN 0.862 nan 8.270 nan 0.000 0.489 361 T N -4.578 110.132 114.554 0.260 0.000 2.964 361 T HA 0.202 4.552 4.350 -0.001 0.000 0.250 361 T C 0.750 175.606 174.700 0.259 0.000 0.982 361 T CA -0.235 62.036 62.100 0.284 0.000 0.959 361 T CB 0.599 69.555 68.868 0.148 0.000 1.141 361 T HN -0.168 nan 8.240 nan 0.000 0.494 362 S N 1.393 117.166 115.700 0.123 0.000 2.454 362 S HA 0.669 5.139 4.470 -0.001 0.000 0.306 362 S C -0.402 173.990 174.600 -0.346 0.000 1.100 362 S CA -0.603 57.577 58.200 -0.034 0.000 1.087 362 S CB 1.920 65.095 63.200 -0.041 0.000 1.019 362 S HN 0.295 nan 8.310 nan 0.000 0.480 363 V N 4.181 123.803 119.914 -0.486 0.000 2.470 363 V HA 0.206 4.326 4.120 -0.001 0.000 0.276 363 V C 0.199 175.891 176.094 -0.669 0.000 1.040 363 V CA -0.015 61.654 62.300 -1.051 0.000 1.008 363 V CB 0.454 31.969 31.823 -0.513 0.000 0.990 363 V HN 0.813 nan 8.190 nan 0.000 0.477 364 E N 3.105 122.877 120.200 -0.712 0.000 2.183 364 E HA 0.475 4.825 4.350 -0.001 0.000 0.271 364 E C -0.265 176.242 176.600 -0.155 0.000 0.919 364 E CA -0.550 55.699 56.400 -0.252 0.000 0.781 364 E CB 1.858 31.498 29.700 -0.100 0.000 1.140 364 E HN 0.744 nan 8.360 nan 0.000 0.402 365 S N 1.184 116.803 115.700 -0.135 0.000 2.608 365 S HA 0.262 4.732 4.470 -0.001 0.000 0.261 365 S C 1.226 175.685 174.600 -0.235 0.000 1.314 365 S CA -0.126 57.980 58.200 -0.155 0.000 0.992 365 S CB 1.362 64.484 63.200 -0.130 0.000 0.935 365 S HN 0.662 nan 8.310 nan 0.000 0.564 366 A N 1.258 123.796 122.820 -0.470 0.000 1.940 366 A HA -0.139 4.181 4.320 -0.001 0.000 0.219 366 A C 2.140 179.406 177.584 -0.529 0.000 1.176 366 A CA 1.940 53.526 52.037 -0.751 0.000 0.631 366 A CB -1.070 16.816 19.000 -1.857 0.000 0.814 366 A HN 1.017 nan 8.150 nan 0.000 0.446 367 K N -0.263 119.898 120.400 -0.399 0.000 2.074 367 K HA -0.210 4.110 4.320 -0.001 0.000 0.209 367 K C 1.351 177.909 176.600 -0.071 0.000 1.048 367 K CA 1.868 58.074 56.287 -0.134 0.000 0.926 367 K CB -0.132 32.347 32.500 -0.035 0.000 0.713 367 K HN 0.430 nan 8.250 nan 0.000 0.444 368 E N 0.133 120.283 120.200 -0.084 0.000 2.478 368 E HA 0.010 4.359 4.350 -0.001 0.000 0.194 368 E C 1.010 177.594 176.600 -0.027 0.000 1.045 368 E CA 0.371 56.746 56.400 -0.043 0.000 0.868 368 E CB 0.424 30.096 29.700 -0.048 0.000 0.885 368 E HN 0.416 nan 8.360 nan 0.000 0.505 369 L N 0.864 122.063 121.223 -0.040 0.000 2.928 369 L HA 0.145 4.485 4.340 -0.001 0.000 0.246 369 L C -0.082 176.827 176.870 0.064 0.000 1.239 369 L CA -0.252 54.593 54.840 0.009 0.000 1.035 369 L CB -0.041 42.035 42.059 0.028 0.000 1.360 369 L HN -0.084 nan 8.230 nan 0.000 0.529 370 D N 1.429 121.863 120.400 0.057 0.000 2.772 370 D HA -0.206 4.433 4.640 -0.001 0.000 0.233 370 D C 1.163 177.586 176.300 0.205 0.000 1.143 370 D CA 1.220 55.293 54.000 0.123 0.000 0.700 370 D CB -0.809 40.076 40.800 0.141 0.000 1.076 370 D HN 0.684 nan 8.370 nan 0.000 0.430 371 G N -1.130 107.739 108.800 0.114 0.000 2.175 371 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.244 371 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.244 371 G C 0.012 175.017 174.900 0.175 0.000 0.982 371 G CA 0.147 45.380 45.100 0.221 0.000 0.641 371 G HN 0.725 nan 8.290 nan 0.000 0.527 372 Y N 2.533 122.792 120.300 -0.068 0.000 2.365 372 Y HA 0.563 5.112 4.550 -0.001 0.000 0.340 372 Y C 0.362 176.105 175.900 -0.261 0.000 1.016 372 Y CA -0.299 57.638 58.100 -0.271 0.000 1.196 372 Y CB 1.093 39.385 38.460 -0.281 0.000 1.167 372 Y HN 0.789 nan 8.280 nan 0.000 0.509 373 S N 3.441 118.450 115.700 -1.153 0.000 2.565 373 S HA 0.660 5.129 4.470 -0.001 0.000 0.269 373 S C 0.199 174.350 174.600 -0.748 0.000 1.153 373 S CA -0.529 57.054 58.200 -1.029 0.000 0.835 373 S CB 0.942 63.810 63.200 -0.553 0.000 1.122 373 S HN 0.973 nan 8.310 nan 0.000 0.462 374 A N 1.944 124.478 122.820 -0.476 0.000 1.908 374 A HA -0.023 4.296 4.320 -0.001 0.000 0.218 374 A C 2.314 179.854 177.584 -0.073 0.000 1.181 374 A CA 2.432 54.347 52.037 -0.202 0.000 0.627 374 A CB -1.555 17.361 19.000 -0.140 0.000 0.818 374 A HN 1.698 nan 8.150 nan 0.000 0.445 375 S N -2.312 113.399 115.700 0.018 0.000 2.428 375 S HA -0.144 4.326 4.470 -0.001 0.000 0.230 375 S C 1.591 176.268 174.600 0.128 0.000 1.014 375 S CA 1.003 59.311 58.200 0.179 0.000 0.957 375 S CB -0.568 62.863 63.200 0.384 0.000 0.784 375 S HN 0.656 nan 8.310 nan 0.000 0.499 376 W N 1.234 122.425 121.300 -0.182 0.000 2.658 376 W HA 0.358 5.017 4.660 -0.000 0.000 0.263 376 W C 2.078 178.468 176.519 -0.214 0.000 1.274 376 W CA -0.355 56.836 57.345 -0.257 0.000 1.343 376 W CB -0.397 28.970 29.460 -0.156 0.000 1.106 376 W HN 0.187 nan 8.180 nan 0.000 0.615 377 V N -0.816 119.128 119.914 0.050 0.000 2.911 377 V HA 0.026 4.146 4.120 -0.001 0.000 0.237 377 V C 0.784 176.985 176.094 0.179 0.000 1.156 377 V CA 1.069 63.426 62.300 0.095 0.000 1.180 377 V CB -0.081 31.785 31.823 0.072 0.000 0.932 377 V HN -0.186 nan 8.190 nan 0.000 0.483 378 V N -0.712 119.273 119.914 0.117 0.000 2.572 378 V HA 0.492 4.612 4.120 -0.001 0.000 0.274 378 V C -2.480 173.647 176.094 0.055 0.000 1.075 378 V CA -1.900 60.471 62.300 0.117 0.000 1.237 378 V CB 0.099 31.990 31.823 0.114 0.000 1.517 378 V HN 0.265 nan 8.190 nan 0.000 0.616 379 P HA 0.219 nan 4.420 nan 0.000 0.273 379 P C -0.089 177.320 177.300 0.183 0.000 1.250 379 P CA -0.182 62.961 63.100 0.073 0.000 0.793 379 P CB 0.764 32.514 31.700 0.084 0.000 1.011 380 F N 0.059 120.135 119.950 0.209 0.000 2.608 380 F HA 0.232 4.759 4.527 -0.000 0.000 0.380 380 F C 2.028 177.933 175.800 0.175 0.000 1.083 380 F CA 1.639 59.757 58.000 0.197 0.000 1.266 380 F CB -1.363 37.772 39.000 0.225 0.000 1.076 380 F HN 0.710 nan 8.300 nan 0.000 0.574 381 G N 2.198 111.186 108.800 0.314 0.000 2.153 381 G HA2 -0.097 3.862 3.960 -0.001 0.000 0.252 381 G HA3 -0.097 3.862 3.960 -0.001 0.000 0.252 381 G C 0.418 175.352 174.900 0.057 0.000 0.994 381 G CA -0.100 45.096 45.100 0.158 0.000 0.698 381 G HN 1.147 nan 8.290 nan 0.000 0.521 382 A N 0.104 122.988 122.820 0.107 0.000 2.587 382 A HA 0.494 4.813 4.320 -0.001 0.000 0.233 382 A C 0.972 178.509 177.584 -0.078 0.000 1.049 382 A CA 1.422 53.482 52.037 0.037 0.000 0.754 382 A CB 0.158 19.222 19.000 0.106 0.000 0.977 382 A HN 1.710 nan 8.150 nan 0.000 0.509 383 R N 0.828 121.212 120.500 -0.193 0.000 2.698 383 R HA 0.775 5.114 4.340 -0.001 0.000 0.275 383 R C -1.269 174.807 176.300 -0.373 0.000 1.001 383 R CA 0.016 55.953 56.100 -0.273 0.000 0.896 383 R CB 0.933 31.026 30.300 -0.346 0.000 1.218 383 R HN 1.294 nan 8.270 nan 0.000 0.462 384 A N 2.516 125.133 122.820 -0.338 0.000 2.355 384 A HA 0.726 5.046 4.320 -0.001 0.000 0.317 384 A C -1.629 175.658 177.584 -0.494 0.000 1.094 384 A CA -0.708 51.032 52.037 -0.495 0.000 0.764 384 A CB 1.062 19.879 19.000 -0.306 0.000 1.230 384 A HN 0.552 nan 8.150 nan 0.000 0.448 385 Y N 0.721 120.764 120.300 -0.428 0.000 2.328 385 Y HA 0.594 5.144 4.550 -0.001 0.000 0.336 385 Y C -0.904 174.708 175.900 -0.480 0.000 0.960 385 Y CA -1.605 56.327 58.100 -0.280 0.000 1.134 385 Y CB 1.161 39.633 38.460 0.021 0.000 1.166 385 Y HN 0.497 nan 8.280 nan 0.000 0.464 386 F N 2.112 122.185 119.950 0.204 0.000 2.361 386 F HA 0.453 4.979 4.527 -0.001 0.000 0.364 386 F C 0.225 176.069 175.800 0.073 0.000 1.117 386 F CA -1.027 57.041 58.000 0.114 0.000 1.071 386 F CB 1.033 40.110 39.000 0.129 0.000 1.188 386 F HN 0.384 nan 8.300 nan 0.000 0.464 387 E N 1.462 121.767 120.200 0.175 0.000 2.204 387 E HA 0.498 4.847 4.350 -0.001 0.000 0.276 387 E C -0.679 175.967 176.600 0.077 0.000 0.974 387 E CA -0.831 55.634 56.400 0.109 0.000 0.815 387 E CB 1.782 31.555 29.700 0.122 0.000 1.119 387 E HN 0.392 nan 8.360 nan 0.000 0.393 388 T N 3.354 117.947 114.554 0.066 0.000 2.824 388 T HA 0.525 4.875 4.350 -0.001 0.000 0.280 388 T C -0.129 174.597 174.700 0.045 0.000 0.995 388 T CA -0.675 61.453 62.100 0.047 0.000 1.009 388 T CB 0.524 69.422 68.868 0.051 0.000 0.955 388 T HN 0.429 nan 8.240 nan 0.000 0.452 389 M N 1.555 121.175 119.600 0.033 0.000 2.518 389 M HA 0.738 5.218 4.480 -0.001 0.000 0.300 389 M C -1.269 175.044 176.300 0.021 0.000 1.175 389 M CA -1.199 54.120 55.300 0.031 0.000 0.890 389 M CB 2.212 34.831 32.600 0.031 0.000 1.710 389 M HN 0.268 nan 8.290 nan 0.000 0.453 390 Q N 1.909 121.720 119.800 0.018 0.000 2.347 390 Q HA 0.541 4.880 4.340 -0.001 0.000 0.262 390 Q C -1.933 174.072 176.000 0.008 0.000 0.980 390 Q CA -0.062 55.748 55.803 0.012 0.000 0.867 390 Q CB 1.332 30.077 28.738 0.012 0.000 1.242 390 Q HN 0.900 nan 8.270 nan 0.000 0.453 391 c N 3.942 122.545 118.600 0.006 0.000 2.411 391 c HA 0.398 4.967 4.570 -0.001 0.000 0.330 391 c C 1.299 175.390 174.090 0.002 0.000 1.224 391 c CA -0.712 55.618 56.329 0.003 0.000 1.770 391 c CB 1.411 43.922 42.510 0.001 0.000 2.297 391 c HN 0.922 nan 8.230 nan 0.000 0.507 392 K N 1.143 121.543 120.400 -0.000 0.000 2.209 392 K HA -0.124 4.196 4.320 -0.001 0.000 0.204 392 K C 1.965 178.564 176.600 -0.000 0.000 1.048 392 K CA 1.683 57.969 56.287 -0.001 0.000 0.940 392 K CB -0.096 32.403 32.500 -0.002 0.000 0.729 392 K HN 0.833 nan 8.250 nan 0.000 0.451 393 S N 0.528 116.227 115.700 -0.001 0.000 2.474 393 S HA -0.112 4.358 4.470 -0.001 0.000 0.235 393 S C 0.444 175.044 174.600 0.001 0.000 0.997 393 S CA 0.504 58.704 58.200 -0.000 0.000 0.949 393 S CB 0.021 63.220 63.200 -0.002 0.000 0.766 393 S HN 0.221 nan 8.310 nan 0.000 0.517 394 E N 0.098 120.299 120.200 0.003 0.000 2.304 394 E HA 0.406 4.755 4.350 -0.001 0.000 0.277 394 E C 0.066 176.670 176.600 0.006 0.000 0.898 394 E CA -0.643 55.760 56.400 0.005 0.000 0.764 394 E CB 1.304 31.007 29.700 0.005 0.000 1.216 394 E HN -0.022 nan 8.360 nan 0.000 0.419 395 K N 1.882 122.286 120.400 0.007 0.000 2.057 395 K HA -0.016 4.304 4.320 -0.001 0.000 0.207 395 K C -0.092 176.515 176.600 0.011 0.000 1.049 395 K CA 0.999 57.291 56.287 0.008 0.000 0.931 395 K CB 0.104 32.609 32.500 0.008 0.000 0.714 395 K HN 0.543 nan 8.250 nan 0.000 0.440 396 E N 1.366 121.574 120.200 0.013 0.000 2.343 396 E HA 0.129 4.479 4.350 -0.001 0.000 0.269 396 E C -2.494 174.117 176.600 0.019 0.000 1.047 396 E CA -2.360 54.051 56.400 0.018 0.000 0.874 396 E CB 0.678 30.391 29.700 0.022 0.000 1.033 396 E HN -0.047 nan 8.360 nan 0.000 0.409 397 P HA -0.002 nan 4.420 nan 0.000 0.268 397 P C -0.844 176.469 177.300 0.023 0.000 1.205 397 P CA 0.434 63.548 63.100 0.024 0.000 0.771 397 P CB 0.435 32.153 31.700 0.030 0.000 0.858 398 L N 2.441 123.672 121.223 0.014 0.000 2.325 398 L HA 0.483 4.822 4.340 -0.001 0.000 0.278 398 L C -0.106 176.755 176.870 -0.015 0.000 1.023 398 L CA -1.100 53.740 54.840 0.000 0.000 0.811 398 L CB 1.782 43.838 42.059 -0.005 0.000 1.249 398 L HN 0.065 nan 8.230 nan 0.000 0.431 399 V N 2.980 122.857 119.914 -0.062 0.000 2.532 399 V HA 0.570 4.689 4.120 -0.001 0.000 0.295 399 V C -0.168 175.835 176.094 -0.152 0.000 1.041 399 V CA -0.620 61.601 62.300 -0.131 0.000 0.926 399 V CB 1.847 33.481 31.823 -0.315 0.000 0.992 399 V HN 0.724 nan 8.190 nan 0.000 0.457 400 R N 2.317 122.763 120.500 -0.090 0.000 2.651 400 R HA 0.777 5.117 4.340 -0.001 0.000 0.278 400 R C -1.200 175.092 176.300 -0.013 0.000 1.010 400 R CA -0.453 55.609 56.100 -0.063 0.000 0.896 400 R CB 2.016 32.307 30.300 -0.014 0.000 1.211 400 R HN 0.843 nan 8.270 nan 0.000 0.456 401 A N 4.842 127.641 122.820 -0.036 0.000 2.318 401 A HA 0.586 4.905 4.320 -0.001 0.000 0.317 401 A C -1.382 176.122 177.584 -0.134 0.000 1.159 401 A CA -0.682 51.319 52.037 -0.060 0.000 0.799 401 A CB 1.030 20.061 19.000 0.052 0.000 1.194 401 A HN 0.414 nan 8.150 nan 0.000 0.479 402 L N 3.753 124.854 121.223 -0.203 0.000 2.319 402 L HA 0.496 4.836 4.340 -0.001 0.000 0.281 402 L C -0.481 176.178 176.870 -0.352 0.000 1.005 402 L CA -0.052 54.682 54.840 -0.176 0.000 0.828 402 L CB 0.810 42.868 42.059 -0.002 0.000 1.227 402 L HN 0.617 nan 8.230 nan 0.000 0.415 403 I N 3.839 124.220 120.570 -0.314 0.000 2.354 403 I HA 0.253 4.422 4.170 -0.001 0.000 0.286 403 I C 0.119 176.092 176.117 -0.240 0.000 1.007 403 I CA -0.522 60.561 61.300 -0.362 0.000 1.167 403 I CB 0.655 38.407 38.000 -0.413 0.000 1.320 403 I HN 0.686 nan 8.210 nan 0.000 0.458 404 N N 5.050 123.608 118.700 -0.236 0.000 2.727 404 N HA -0.231 4.508 4.740 -0.001 0.000 0.249 404 N C -0.297 175.197 175.510 -0.028 0.000 1.048 404 N CA 0.711 53.733 53.050 -0.046 0.000 0.714 404 N CB -0.742 37.731 38.487 -0.023 0.000 0.959 404 N HN 0.752 nan 8.380 nan 0.000 0.544 405 D N -3.027 117.316 120.400 -0.094 0.000 2.748 405 D HA -0.212 4.428 4.640 -0.001 0.000 0.189 405 D C 0.403 176.664 176.300 -0.065 0.000 0.982 405 D CA 1.308 55.291 54.000 -0.028 0.000 1.017 405 D CB -0.661 40.169 40.800 0.050 0.000 1.076 405 D HN 0.688 nan 8.370 nan 0.000 0.446 406 R N 1.247 121.678 120.500 -0.115 0.000 2.340 406 R HA 0.395 4.734 4.340 -0.001 0.000 0.300 406 R C -0.189 176.066 176.300 -0.075 0.000 1.069 406 R CA -0.354 55.687 56.100 -0.098 0.000 0.984 406 R CB 0.878 31.111 30.300 -0.112 0.000 1.003 406 R HN -0.163 nan 8.270 nan 0.000 0.459 407 V N 5.779 125.665 119.914 -0.047 0.000 2.479 407 V HA 0.061 4.181 4.120 -0.001 0.000 0.281 407 V C -0.060 176.004 176.094 -0.050 0.000 1.031 407 V CA -0.111 62.162 62.300 -0.046 0.000 1.038 407 V CB 1.266 33.072 31.823 -0.029 0.000 0.981 407 V HN 0.497 nan 8.190 nan 0.000 0.478 408 V N 8.424 128.286 119.914 -0.086 0.000 2.294 408 V HA 0.285 4.405 4.120 -0.001 0.000 0.272 408 V C -2.158 173.876 176.094 -0.100 0.000 1.027 408 V CA -1.863 60.369 62.300 -0.113 0.000 0.823 408 V CB 1.201 32.891 31.823 -0.222 0.000 1.030 408 V HN 0.759 nan 8.190 nan 0.000 0.457 409 P HA 0.100 nan 4.420 nan 0.000 0.265 409 P C -0.102 177.134 177.300 -0.107 0.000 1.193 409 P CA 0.089 63.129 63.100 -0.099 0.000 0.765 409 P CB 0.499 32.132 31.700 -0.112 0.000 0.823 410 L N 3.719 124.881 121.223 -0.101 0.000 2.439 410 L HA 0.188 4.528 4.340 -0.001 0.000 0.269 410 L C 1.105 177.915 176.870 -0.099 0.000 1.179 410 L CA 0.011 54.845 54.840 -0.011 0.000 0.828 410 L CB 0.004 42.055 42.059 -0.014 0.000 1.106 410 L HN 0.455 nan 8.230 nan 0.000 0.467 411 H N 0.825 119.946 119.070 0.086 0.000 2.616 411 H HA 0.314 4.869 4.556 -0.001 0.000 0.353 411 H C 0.735 176.126 175.328 0.104 0.000 1.170 411 H CA 0.292 56.382 56.048 0.069 0.000 1.212 411 H CB 2.112 31.892 29.762 0.029 0.000 1.653 411 H HN 0.804 nan 8.280 nan 0.000 0.537 412 G N 0.429 109.334 108.800 0.176 0.000 2.175 412 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.244 412 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.244 412 G C 0.229 175.184 174.900 0.093 0.000 0.982 412 G CA 0.142 45.313 45.100 0.119 0.000 0.641 412 G HN 0.912 nan 8.290 nan 0.000 0.527 413 c N -1.769 116.888 118.600 0.096 0.000 3.291 413 c HA 0.762 5.331 4.570 -0.001 0.000 0.316 413 c C -0.273 173.844 174.090 0.046 0.000 1.391 413 c CA -0.934 55.448 56.329 0.088 0.000 1.394 413 c CB 1.681 44.287 42.510 0.159 0.000 1.744 413 c HN 0.281 nan 8.230 nan 0.000 0.461 414 D N 1.333 121.755 120.400 0.038 0.000 2.470 414 D HA 0.286 4.925 4.640 -0.001 0.000 0.226 414 D C 0.009 176.311 176.300 0.003 0.000 1.196 414 D CA 0.443 54.452 54.000 0.016 0.000 0.979 414 D CB 0.590 41.402 40.800 0.019 0.000 1.059 414 D HN 0.594 nan 8.370 nan 0.000 0.515 415 V N 3.779 123.681 119.914 -0.020 0.000 2.583 415 V HA 0.189 4.309 4.120 -0.001 0.000 0.287 415 V C 0.167 176.241 176.094 -0.034 0.000 1.051 415 V CA -0.525 61.751 62.300 -0.039 0.000 1.010 415 V CB 1.215 32.986 31.823 -0.087 0.000 0.988 415 V HN 0.581 nan 8.190 nan 0.000 0.478 416 D N 4.942 125.324 120.400 -0.030 0.000 2.451 416 D HA 0.161 4.801 4.640 -0.001 0.000 0.259 416 D C 0.922 177.206 176.300 -0.028 0.000 1.201 416 D CA -0.268 53.718 54.000 -0.023 0.000 1.028 416 D CB 0.534 41.324 40.800 -0.017 0.000 1.095 416 D HN 0.597 nan 8.370 nan 0.000 0.539 417 K N -0.458 119.931 120.400 -0.020 0.000 2.442 417 K HA -0.011 4.309 4.320 -0.001 0.000 0.198 417 K C 1.202 177.791 176.600 -0.019 0.000 1.042 417 K CA 0.816 57.093 56.287 -0.018 0.000 0.958 417 K CB -0.325 32.168 32.500 -0.011 0.000 0.766 417 K HN 0.393 nan 8.250 nan 0.000 0.474 418 L N 0.626 121.837 121.223 -0.021 0.000 2.628 418 L HA 0.236 4.576 4.340 -0.001 0.000 0.229 418 L C 0.760 177.612 176.870 -0.030 0.000 1.137 418 L CA 0.330 55.157 54.840 -0.021 0.000 0.909 418 L CB 0.175 42.224 42.059 -0.017 0.000 1.137 418 L HN 0.618 nan 8.230 nan 0.000 0.470 419 G N 0.904 109.679 108.800 -0.041 0.000 2.143 419 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.249 419 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.249 419 G C 0.270 175.127 174.900 -0.071 0.000 0.981 419 G CA -0.141 44.924 45.100 -0.058 0.000 0.665 419 G HN 0.397 nan 8.290 nan 0.000 0.528 420 R N -1.013 119.451 120.500 -0.059 0.000 2.598 420 R HA 0.746 5.086 4.340 -0.001 0.000 0.279 420 R C -0.261 176.006 176.300 -0.055 0.000 0.984 420 R CA -0.337 55.722 56.100 -0.068 0.000 0.999 420 R CB 1.529 31.802 30.300 -0.045 0.000 1.114 420 R HN 0.195 nan 8.270 nan 0.000 0.493 421 c N 0.818 119.380 118.600 -0.063 0.000 2.707 421 c HA 0.363 4.933 4.570 -0.001 0.000 0.313 421 c C -0.186 173.912 174.090 0.013 0.000 1.209 421 c CA -1.045 55.282 56.329 -0.003 0.000 1.635 421 c CB 1.926 44.473 42.510 0.062 0.000 2.206 421 c HN 0.726 nan 8.230 nan 0.000 0.485 422 K N 1.199 121.623 120.400 0.040 0.000 2.436 422 K HA 0.054 4.374 4.320 -0.001 0.000 0.275 422 K C 0.964 177.620 176.600 0.094 0.000 0.999 422 K CA -0.270 56.047 56.287 0.050 0.000 0.980 422 K CB 0.354 32.881 32.500 0.044 0.000 0.919 422 K HN 0.540 nan 8.250 nan 0.000 0.484 423 L N 3.638 124.914 121.223 0.088 0.000 1.990 423 L HA -0.286 4.054 4.340 -0.001 0.000 0.213 423 L C 1.395 178.352 176.870 0.146 0.000 1.072 423 L CA 2.042 56.963 54.840 0.134 0.000 0.755 423 L CB -0.534 41.580 42.059 0.091 0.000 0.889 423 L HN 0.635 nan 8.230 nan 0.000 0.432 424 N N -0.297 118.455 118.700 0.086 0.000 2.244 424 N HA -0.182 4.557 4.740 -0.001 0.000 0.183 424 N C 1.594 177.141 175.510 0.063 0.000 1.016 424 N CA 1.373 54.458 53.050 0.059 0.000 0.866 424 N CB -0.462 38.047 38.487 0.036 0.000 0.980 424 N HN 0.522 nan 8.380 nan 0.000 0.430 425 D N -0.000 120.451 120.400 0.086 0.000 2.117 425 D HA -0.121 4.519 4.640 -0.001 0.000 0.198 425 D C 1.738 178.113 176.300 0.125 0.000 0.982 425 D CA 0.476 54.527 54.000 0.085 0.000 0.828 425 D CB -0.223 40.626 40.800 0.081 0.000 0.967 425 D HN 0.109 nan 8.370 nan 0.000 0.464 426 F N 0.800 120.756 119.950 0.011 0.000 2.095 426 F HA -0.173 4.354 4.527 -0.001 0.000 0.298 426 F C 2.158 177.966 175.800 0.012 0.000 1.104 426 F CA 1.165 59.174 58.000 0.015 0.000 1.232 426 F CB -0.683 38.327 39.000 0.017 0.000 0.987 426 F HN -0.114 nan 8.300 nan 0.000 0.475 427 V N 0.794 120.624 119.914 -0.139 0.000 2.343 427 V HA -0.316 3.803 4.120 -0.001 0.000 0.247 427 V C 2.548 178.532 176.094 -0.182 0.000 1.051 427 V CA 2.274 64.425 62.300 -0.248 0.000 1.036 427 V CB -0.797 30.971 31.823 -0.092 0.000 0.654 427 V HN 0.331 nan 8.190 nan 0.000 0.451 428 K N 0.229 120.579 120.400 -0.084 0.000 2.063 428 K HA -0.169 4.151 4.320 -0.001 0.000 0.208 428 K C 2.096 178.662 176.600 -0.057 0.000 1.048 428 K CA 1.630 57.886 56.287 -0.052 0.000 0.928 428 K CB -0.568 31.925 32.500 -0.012 0.000 0.713 428 K HN 0.526 nan 8.250 nan 0.000 0.442 429 G N 0.749 109.509 108.800 -0.066 0.000 2.471 429 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.219 429 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.219 429 G C 1.018 175.877 174.900 -0.069 0.000 1.125 429 G CA 0.251 45.328 45.100 -0.038 0.000 0.775 429 G HN 0.230 nan 8.290 nan 0.000 0.548 430 L N 2.442 123.558 121.223 -0.179 0.000 2.777 430 L HA 0.082 4.422 4.340 -0.001 0.000 0.244 430 L C 2.456 179.300 176.870 -0.044 0.000 1.235 430 L CA 0.106 54.860 54.840 -0.144 0.000 1.062 430 L CB -0.102 41.767 42.059 -0.316 0.000 1.340 430 L HN 0.297 nan 8.230 nan 0.000 0.439 431 S N -0.907 114.796 115.700 0.004 0.000 2.387 431 S HA -0.272 4.197 4.470 -0.001 0.000 0.230 431 S C 1.592 176.239 174.600 0.079 0.000 1.035 431 S CA 0.900 59.117 58.200 0.029 0.000 1.014 431 S CB -0.552 62.677 63.200 0.049 0.000 0.836 431 S HN 0.723 nan 8.310 nan 0.000 0.466 432 W N 2.631 123.904 121.300 -0.044 0.000 2.354 432 W HA 0.056 4.715 4.660 -0.001 0.000 0.315 432 W C 2.694 179.187 176.519 -0.045 0.000 1.206 432 W CA 1.562 58.891 57.345 -0.027 0.000 1.290 432 W CB -0.770 28.683 29.460 -0.013 0.000 1.152 432 W HN 0.345 nan 8.180 nan 0.000 0.489 433 A N 0.592 123.430 122.820 0.031 0.000 1.902 433 A HA -0.179 4.140 4.320 -0.001 0.000 0.217 433 A C 2.012 179.444 177.584 -0.255 0.000 1.181 433 A CA 1.785 53.705 52.037 -0.195 0.000 0.623 433 A CB -0.796 18.179 19.000 -0.042 0.000 0.818 433 A HN 0.398 nan 8.150 nan 0.000 0.443 434 R N 0.210 120.612 120.500 -0.162 0.000 2.120 434 R HA -0.105 4.235 4.340 -0.001 0.000 0.234 434 R C 2.318 178.527 176.300 -0.152 0.000 1.123 434 R CA 1.556 57.563 56.100 -0.156 0.000 0.975 434 R CB -0.319 29.917 30.300 -0.107 0.000 0.866 434 R HN 0.710 nan 8.270 nan 0.000 0.446 435 S N -1.129 114.477 115.700 -0.157 0.000 2.562 435 S HA 0.093 4.563 4.470 -0.001 0.000 0.221 435 S C 1.406 175.929 174.600 -0.127 0.000 0.975 435 S CA 0.485 58.622 58.200 -0.105 0.000 0.918 435 S CB 0.696 63.847 63.200 -0.083 0.000 0.772 435 S HN 0.493 nan 8.310 nan 0.000 0.531 436 G N 0.514 109.092 108.800 -0.370 0.000 2.176 436 G HA2 0.087 4.046 3.960 -0.001 0.000 0.253 436 G HA3 0.087 4.046 3.960 -0.001 0.000 0.253 436 G C 1.200 175.797 174.900 -0.505 0.000 0.979 436 G CA 0.328 45.123 45.100 -0.508 0.000 0.641 436 G HN 1.649 nan 8.290 nan 0.000 0.530 437 G N 1.127 109.427 108.800 -0.833 0.000 2.634 437 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.309 437 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.309 437 G C 0.682 175.365 174.900 -0.362 0.000 1.265 437 G CA 1.167 45.456 45.100 -1.351 0.000 0.998 437 G HN 2.057 nan 8.290 nan 0.000 0.551 438 N N 0.855 119.505 118.700 -0.083 0.000 2.376 438 N HA 0.030 4.770 4.740 -0.001 0.000 0.249 438 N C 1.257 176.823 175.510 0.093 0.000 1.140 438 N CA 0.569 53.683 53.050 0.106 0.000 0.870 438 N CB -0.279 38.337 38.487 0.214 0.000 1.124 438 N HN 0.825 nan 8.380 nan 0.000 0.505 439 W N 1.313 122.543 121.300 -0.115 0.000 2.350 439 W HA -0.051 4.608 4.660 -0.001 0.000 0.289 439 W C 1.334 177.833 176.519 -0.034 0.000 1.215 439 W CA 1.574 58.864 57.345 -0.091 0.000 1.236 439 W CB -0.263 29.148 29.460 -0.081 0.000 1.130 439 W HN 0.295 nan 8.180 nan 0.000 0.541 440 G N 0.690 109.569 108.800 0.131 0.000 2.450 440 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.220 440 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.220 440 G C 1.278 176.137 174.900 -0.067 0.000 1.130 440 G CA 0.834 45.986 45.100 0.087 0.000 0.760 440 G HN 0.235 nan 8.290 nan 0.000 0.557 441 E N -0.011 120.116 120.200 -0.122 0.000 2.338 441 E HA -0.077 4.273 4.350 -0.001 0.000 0.197 441 E C 2.471 178.870 176.600 -0.335 0.000 1.007 441 E CA 0.321 56.628 56.400 -0.155 0.000 0.849 441 E CB -0.456 29.192 29.700 -0.087 0.000 0.774 441 E HN 0.439 nan 8.360 nan 0.000 0.506 442 c N 0.510 118.700 118.600 -0.682 0.000 2.403 442 c HA -0.131 4.439 4.570 -0.001 0.000 0.282 442 c C 1.178 174.645 174.090 -1.039 0.000 1.297 442 c CA 0.579 56.218 56.329 -1.149 0.000 1.785 442 c CB -1.036 40.095 42.510 -2.298 0.000 1.963 442 c HN 0.112 nan 8.230 nan 0.000 0.507 443 F N 0.000 119.845 119.950 -0.176 0.000 2.286 443 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 443 F CA 0.000 57.934 58.000 -0.110 0.000 1.383 443 F CB 0.000 38.942 39.000 -0.097 0.000 1.145 443 F HN 0.000 nan 8.300 nan 0.000 0.574