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 1uyj_1_A DATA FIRST_RESID 16 DATA SEQUENCE SYDNVDTLIE KGRYNTKYNY LKRMEKYYPN AMAYFDKVTI NPQGNDFYIN DATA SEQUENCE NPKVELDGEP SMNYLEDVYV GKALLTNDTQ QEQKLKSQSF TCKNTDTVTA DATA SEQUENCE TTTHTVGTSI QATAKFTVPF NETGVSLTTS YSFANTNTNT NSKEITHNVP DATA SEQUENCE SQDILVPANT TVEVIAYLKK VNVKGNVKLV GQVSGSEWGE IPSYLAFPRD DATA SEQUENCE GYKFSLSDTV NKSDLNEDGT ININGKGNYS AVMGDELIVK VRNLNTNNVQ DATA SEQUENCE EYVIPVDXXX XXXXSNIVKY RSLSIKAPGI 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 16 S HA 0.000 nan 4.470 nan 0.000 0.327 16 S C 0.000 174.598 174.600 -0.004 0.000 1.055 16 S CA 0.000 58.201 58.200 0.001 0.000 1.107 16 S CB 0.000 63.200 63.200 0.001 0.000 0.593 17 Y N -0.192 120.104 120.300 -0.006 0.000 2.717 17 Y HA 0.384 4.934 4.550 0.000 0.000 0.066 17 Y C -1.097 174.793 175.900 -0.016 0.000 2.044 17 Y CA -0.728 57.364 58.100 -0.013 0.000 1.294 17 Y CB -1.297 37.152 38.460 -0.018 0.000 1.959 17 Y HN 1.313 nan 8.280 nan 0.000 0.271 18 D N 2.167 122.555 120.400 -0.021 0.000 2.738 18 D HA 0.259 4.899 4.640 0.000 0.000 0.229 18 D C 0.459 176.740 176.300 -0.031 0.000 1.200 18 D CA 0.175 54.159 54.000 -0.026 0.000 0.746 18 D CB 1.623 42.409 40.800 -0.022 0.000 1.597 18 D HN 0.984 nan 8.370 nan 0.000 0.471 19 N N 0.123 118.800 118.700 -0.038 0.000 2.211 19 N HA 0.024 4.764 4.740 0.000 0.000 0.216 19 N C -0.690 174.795 175.510 -0.043 0.000 1.240 19 N CA 0.078 53.102 53.050 -0.043 0.000 0.895 19 N CB 1.370 39.827 38.487 -0.048 0.000 1.102 19 N HN 0.066 nan 8.380 nan 0.000 0.498 20 V N 2.551 122.439 119.914 -0.044 0.000 2.340 20 V HA 0.110 4.230 4.120 0.000 0.000 0.277 20 V C 1.047 177.107 176.094 -0.057 0.000 1.017 20 V CA -0.223 62.050 62.300 -0.045 0.000 0.820 20 V CB 0.479 32.276 31.823 -0.044 0.000 1.028 20 V HN 0.269 nan 8.190 nan 0.000 0.436 21 D N 1.813 122.174 120.400 -0.064 0.000 2.149 21 D HA -0.301 4.339 4.640 0.000 0.000 0.194 21 D C 1.676 177.912 176.300 -0.106 0.000 1.001 21 D CA 2.329 56.265 54.000 -0.106 0.000 0.849 21 D CB -0.343 40.377 40.800 -0.134 0.000 0.939 21 D HN 0.608 nan 8.370 nan 0.000 0.449 22 T N -0.560 113.952 114.554 -0.069 0.000 2.746 22 T HA -0.103 4.247 4.350 0.000 0.000 0.267 22 T C 2.231 176.906 174.700 -0.042 0.000 1.039 22 T CA 1.571 63.644 62.100 -0.045 0.000 1.142 22 T CB -0.637 68.218 68.868 -0.023 0.000 0.866 22 T HN 0.317 nan 8.240 nan 0.000 0.444 23 L N 0.421 121.614 121.223 -0.051 0.000 2.093 23 L HA 0.141 4.481 4.340 0.000 0.000 0.208 23 L C 2.486 179.314 176.870 -0.071 0.000 1.085 23 L CA 0.919 55.724 54.840 -0.058 0.000 0.755 23 L CB -1.076 40.946 42.059 -0.062 0.000 0.904 23 L HN 0.484 nan 8.230 nan 0.000 0.435 24 I N -1.057 119.468 120.570 -0.076 0.000 2.546 24 I HA -0.210 3.960 4.170 0.000 0.000 0.255 24 I C 2.517 178.575 176.117 -0.099 0.000 1.163 24 I CA 1.124 62.373 61.300 -0.086 0.000 1.457 24 I CB -0.036 37.916 38.000 -0.080 0.000 1.092 24 I HN 0.377 nan 8.210 nan 0.000 0.434 25 E N 0.085 120.242 120.200 -0.071 0.000 2.338 25 E HA -0.142 4.208 4.350 0.000 0.000 0.197 25 E C 1.493 178.076 176.600 -0.029 0.000 1.007 25 E CA 0.399 56.802 56.400 0.006 0.000 0.849 25 E CB 0.199 29.948 29.700 0.081 0.000 0.774 25 E HN 0.108 nan 8.360 nan 0.000 0.506 26 K N 0.136 120.508 120.400 -0.047 0.000 2.699 26 K HA 0.033 4.353 4.320 0.000 0.000 0.205 26 K C 1.258 177.808 176.600 -0.082 0.000 1.008 26 K CA 0.510 56.778 56.287 -0.032 0.000 1.100 26 K CB -0.367 32.116 32.500 -0.028 0.000 0.878 26 K HN 0.306 nan 8.250 nan 0.000 0.496 27 G N 0.580 109.228 108.800 -0.254 0.000 3.234 27 G HA2 -0.088 3.872 3.960 0.000 0.000 0.221 27 G HA3 -0.088 3.872 3.960 0.000 0.000 0.221 27 G C 1.221 175.741 174.900 -0.632 0.000 1.229 27 G CA -0.312 44.549 45.100 -0.399 0.000 0.909 27 G HN 0.411 nan 8.290 nan 0.000 0.510 28 R N -0.978 119.331 120.500 -0.318 0.000 2.075 28 R HA -0.020 4.320 4.340 0.000 0.000 0.226 28 R C 1.961 178.240 176.300 -0.034 0.000 1.114 28 R CA 0.639 56.666 56.100 -0.122 0.000 0.972 28 R CB -0.412 29.916 30.300 0.047 0.000 0.869 28 R HN 0.421 nan 8.270 nan 0.000 0.437 29 Y N 2.343 122.621 120.300 -0.036 0.000 2.173 29 Y HA -0.343 4.207 4.550 0.000 0.000 0.282 29 Y C 1.677 177.637 175.900 0.101 0.000 1.192 29 Y CA 1.782 59.940 58.100 0.097 0.000 1.176 29 Y CB -0.320 38.174 38.460 0.056 0.000 0.969 29 Y HN 0.156 nan 8.280 nan 0.000 0.519 30 N N -1.206 117.546 118.700 0.087 0.000 2.106 30 N HA -0.185 4.555 4.740 0.000 0.000 0.188 30 N C 1.829 177.360 175.510 0.034 0.000 1.029 30 N CA 1.936 55.017 53.050 0.052 0.000 0.848 30 N CB -0.257 38.234 38.487 0.007 0.000 1.007 30 N HN 0.532 nan 8.380 nan 0.000 0.423 31 T N -0.687 113.843 114.554 -0.041 0.000 2.746 31 T HA -0.102 4.248 4.350 0.000 0.000 0.267 31 T C 2.107 176.765 174.700 -0.069 0.000 1.039 31 T CA 1.784 63.852 62.100 -0.054 0.000 1.142 31 T CB -0.456 68.294 68.868 -0.197 0.000 0.866 31 T HN 0.193 nan 8.240 nan 0.000 0.444 32 K N 0.076 120.391 120.400 -0.140 0.000 2.288 32 K HA 0.120 4.440 4.320 0.000 0.000 0.201 32 K C 1.917 178.409 176.600 -0.179 0.000 1.048 32 K CA 1.081 57.234 56.287 -0.225 0.000 0.956 32 K CB -1.192 31.068 32.500 -0.401 0.000 0.746 32 K HN 0.762 nan 8.250 nan 0.000 0.461 33 Y N 1.722 121.901 120.300 -0.203 0.000 2.163 33 Y HA -0.054 4.496 4.550 0.000 0.000 0.288 33 Y C 2.097 177.981 175.900 -0.026 0.000 1.112 33 Y CA 1.383 59.434 58.100 -0.083 0.000 1.104 33 Y CB 0.069 38.440 38.460 -0.149 0.000 1.016 33 Y HN 0.268 nan 8.280 nan 0.000 0.497 34 N N 0.016 118.810 118.700 0.157 0.000 2.182 34 N HA -0.294 4.446 4.740 0.000 0.000 0.192 34 N C 1.650 177.132 175.510 -0.048 0.000 1.007 34 N CA 1.884 54.959 53.050 0.042 0.000 0.873 34 N CB -0.938 37.624 38.487 0.124 0.000 0.998 34 N HN 0.551 nan 8.380 nan 0.000 0.436 35 Y N 1.290 121.499 120.300 -0.152 0.000 2.089 35 Y HA -0.135 4.415 4.550 0.000 0.000 0.282 35 Y C 2.094 177.827 175.900 -0.278 0.000 1.139 35 Y CA 1.201 59.186 58.100 -0.191 0.000 1.123 35 Y CB -0.582 37.777 38.460 -0.169 0.000 0.980 35 Y HN -0.103 nan 8.280 nan 0.000 0.493 36 L N 0.668 121.704 121.223 -0.311 0.000 2.265 36 L HA -0.165 4.175 4.340 0.000 0.000 0.215 36 L C 2.586 179.224 176.870 -0.386 0.000 1.117 36 L CA 1.551 56.151 54.840 -0.400 0.000 0.782 36 L CB -1.386 40.572 42.059 -0.167 0.000 0.914 36 L HN 0.094 nan 8.230 nan 0.000 0.441 37 K N -0.787 119.378 120.400 -0.392 0.000 2.057 37 K HA -0.075 4.245 4.320 0.000 0.000 0.206 37 K C 2.318 178.741 176.600 -0.296 0.000 1.050 37 K CA 1.067 57.146 56.287 -0.346 0.000 0.935 37 K CB -0.155 32.134 32.500 -0.352 0.000 0.715 37 K HN 0.404 nan 8.250 nan 0.000 0.439 38 R N -0.357 119.935 120.500 -0.347 0.000 2.081 38 R HA 0.038 4.378 4.340 0.000 0.000 0.235 38 R C 2.419 178.382 176.300 -0.561 0.000 1.131 38 R CA 1.758 57.617 56.100 -0.401 0.000 0.960 38 R CB -0.293 29.754 30.300 -0.423 0.000 0.856 38 R HN 0.300 nan 8.270 nan 0.000 0.436 39 M N 0.460 119.671 119.600 -0.647 0.000 2.460 39 M HA -0.092 4.388 4.480 0.000 0.000 0.263 39 M C 1.541 177.669 176.300 -0.286 0.000 1.071 39 M CA 1.260 56.175 55.300 -0.640 0.000 1.096 39 M CB -0.598 31.503 32.600 -0.831 0.000 1.408 39 M HN 0.186 nan 8.290 nan 0.000 0.463 40 E N 1.104 121.173 120.200 -0.219 0.000 2.160 40 E HA -0.191 4.159 4.350 0.000 0.000 0.195 40 E C 2.429 179.005 176.600 -0.040 0.000 0.991 40 E CA 1.835 58.190 56.400 -0.076 0.000 0.810 40 E CB -0.078 29.574 29.700 -0.081 0.000 0.742 40 E HN 0.658 nan 8.360 nan 0.000 0.466 41 K N 0.681 121.032 120.400 -0.081 0.000 2.001 41 K HA -0.163 4.157 4.320 0.000 0.000 0.208 41 K C 1.831 178.471 176.600 0.067 0.000 1.048 41 K CA 1.562 57.854 56.287 0.009 0.000 0.932 41 K CB -1.225 31.302 32.500 0.046 0.000 0.715 41 K HN 0.113 nan 8.250 nan 0.000 0.437 42 Y N -0.901 119.226 120.300 -0.289 0.000 2.293 42 Y HA 0.099 4.649 4.550 0.000 0.000 0.291 42 Y C 0.213 175.630 175.900 -0.805 0.000 1.137 42 Y CA -0.198 57.551 58.100 -0.586 0.000 1.202 42 Y CB -0.502 37.498 38.460 -0.768 0.000 0.990 42 Y HN 0.368 nan 8.280 nan 0.000 0.537 43 Y N -1.275 119.106 120.300 0.136 0.000 2.441 43 Y HA 0.333 4.883 4.550 0.000 0.000 0.334 43 Y C -1.964 173.989 175.900 0.090 0.000 1.061 43 Y CA -2.674 55.496 58.100 0.117 0.000 1.032 43 Y CB 1.438 39.996 38.460 0.163 0.000 1.266 43 Y HN -0.315 nan 8.280 nan 0.000 0.441 44 P HA -0.097 nan 4.420 nan 0.000 0.222 44 P C 0.289 177.682 177.300 0.156 0.000 1.153 44 P CA 1.224 64.408 63.100 0.140 0.000 0.798 44 P CB 0.395 32.158 31.700 0.106 0.000 0.796 45 N N -0.017 118.812 118.700 0.214 0.000 2.410 45 N HA 0.124 4.864 4.740 0.000 0.000 0.231 45 N C 1.117 176.818 175.510 0.318 0.000 1.172 45 N CA -0.004 53.176 53.050 0.217 0.000 0.849 45 N CB -0.419 38.185 38.487 0.194 0.000 1.116 45 N HN -0.036 nan 8.380 nan 0.000 0.485 46 A N 1.008 123.999 122.820 0.285 0.000 1.873 46 A HA -0.086 4.234 4.320 0.000 0.000 0.215 46 A C 2.173 179.944 177.584 0.311 0.000 1.186 46 A CA 1.133 53.364 52.037 0.323 0.000 0.616 46 A CB -0.377 18.688 19.000 0.109 0.000 0.823 46 A HN 0.290 nan 8.150 nan 0.000 0.442 47 M N 0.133 119.850 119.600 0.195 0.000 2.144 47 M HA -0.111 4.369 4.480 0.000 0.000 0.260 47 M C 2.160 178.632 176.300 0.286 0.000 1.067 47 M CA 1.408 56.843 55.300 0.225 0.000 1.095 47 M CB -0.649 32.044 32.600 0.155 0.000 1.365 47 M HN 0.436 nan 8.290 nan 0.000 0.406 48 A N -1.968 120.976 122.820 0.207 0.000 2.125 48 A HA -0.161 4.159 4.320 0.000 0.000 0.219 48 A C 1.351 178.974 177.584 0.065 0.000 1.156 48 A CA 1.077 53.176 52.037 0.104 0.000 0.671 48 A CB -1.083 17.916 19.000 -0.002 0.000 0.794 48 A HN 0.590 nan 8.150 nan 0.000 0.459 49 Y N -2.108 118.298 120.300 0.177 0.000 2.537 49 Y HA 0.188 4.738 4.550 -0.000 0.000 0.303 49 Y C 1.292 177.288 175.900 0.161 0.000 1.176 49 Y CA -0.525 57.662 58.100 0.146 0.000 1.273 49 Y CB -0.462 38.082 38.460 0.140 0.000 1.110 49 Y HN 0.436 nan 8.280 nan 0.000 0.518 50 F N 0.847 120.905 119.950 0.180 0.000 2.161 50 F HA -0.247 4.280 4.527 -0.000 0.000 0.300 50 F C 1.107 176.973 175.800 0.110 0.000 1.089 50 F CA 2.002 60.089 58.000 0.145 0.000 1.282 50 F CB 0.196 39.265 39.000 0.115 0.000 1.010 50 F HN 0.128 nan 8.300 nan 0.000 0.485 51 D N -1.694 118.877 120.400 0.285 0.000 2.407 51 D HA 0.024 4.664 4.640 0.000 0.000 0.208 51 D C 1.677 178.008 176.300 0.051 0.000 1.083 51 D CA 0.150 54.256 54.000 0.176 0.000 0.844 51 D CB 0.154 41.057 40.800 0.172 0.000 0.967 51 D HN 0.131 nan 8.370 nan 0.000 0.506 52 K N 0.247 120.673 120.400 0.043 0.000 2.296 52 K HA 0.064 4.384 4.320 0.000 0.000 0.200 52 K C 0.282 176.713 176.600 -0.281 0.000 1.048 52 K CA 0.230 56.467 56.287 -0.083 0.000 0.966 52 K CB 0.626 33.168 32.500 0.070 0.000 0.754 52 K HN 0.014 nan 8.250 nan 0.000 0.466 53 V N 2.638 122.483 119.914 -0.116 0.000 2.385 53 V HA 0.092 4.212 4.120 0.000 0.000 0.269 53 V C -0.143 175.886 176.094 -0.108 0.000 1.043 53 V CA -0.434 61.796 62.300 -0.117 0.000 0.906 53 V CB 0.903 32.765 31.823 0.066 0.000 0.995 53 V HN 0.284 nan 8.190 nan 0.000 0.467 54 T N 5.334 119.818 114.554 -0.116 0.000 2.909 54 T HA 0.568 4.918 4.350 0.000 0.000 0.289 54 T C -0.373 174.299 174.700 -0.046 0.000 1.005 54 T CA -0.509 61.552 62.100 -0.065 0.000 1.084 54 T CB 1.264 70.098 68.868 -0.057 0.000 0.975 54 T HN 0.792 nan 8.240 nan 0.000 0.509 55 I N 2.813 123.375 120.570 -0.014 0.000 2.439 55 I HA 0.414 4.584 4.170 0.000 0.000 0.283 55 I C -0.973 175.198 176.117 0.090 0.000 1.023 55 I CA -0.811 60.501 61.300 0.020 0.000 1.100 55 I CB 1.041 39.020 38.000 -0.034 0.000 1.238 55 I HN 0.649 nan 8.210 nan 0.000 0.445 56 N N 9.038 127.809 118.700 0.119 0.000 2.609 56 N HA 0.362 5.102 4.740 0.000 0.000 0.234 56 N C -2.602 172.981 175.510 0.122 0.000 1.001 56 N CA -1.257 51.852 53.050 0.098 0.000 0.926 56 N CB 1.321 39.840 38.487 0.053 0.000 1.130 56 N HN 0.380 nan 8.380 nan 0.000 0.510 57 P HA 0.028 nan 4.420 nan 0.000 0.267 57 P C 0.146 177.410 177.300 -0.060 0.000 1.200 57 P CA 0.308 63.436 63.100 0.047 0.000 0.772 57 P CB 0.826 32.563 31.700 0.061 0.000 0.855 58 Q N 0.418 120.110 119.800 -0.180 0.000 2.081 58 Q HA 0.376 4.716 4.340 0.000 0.000 0.220 58 Q C 0.507 176.337 176.000 -0.282 0.000 0.775 58 Q CA -0.128 55.593 55.803 -0.137 0.000 0.983 58 Q CB 1.322 30.055 28.738 -0.008 0.000 1.188 58 Q HN 0.662 nan 8.270 nan 0.000 0.458 59 G N 1.472 109.855 108.800 -0.695 0.000 2.328 59 G HA2 0.384 4.344 3.960 0.000 0.000 0.295 59 G HA3 0.384 4.344 3.960 0.000 0.000 0.295 59 G C -1.975 172.011 174.900 -1.524 0.000 1.413 59 G CA -0.601 43.880 45.100 -1.031 0.000 0.817 59 G HN 0.205 nan 8.290 nan 0.000 0.546 60 N N -1.632 116.265 118.700 -1.339 0.000 2.961 60 N HA 0.527 5.267 4.740 0.000 0.000 0.245 60 N C -1.452 173.635 175.510 -0.706 0.000 1.404 60 N CA -0.529 51.734 53.050 -1.313 0.000 0.880 60 N CB 1.880 39.632 38.487 -1.226 0.000 1.461 60 N HN 0.470 nan 8.380 nan 0.000 0.510 61 D N -0.698 119.425 120.400 -0.461 0.000 2.891 61 D HA 0.236 4.876 4.640 0.000 0.000 0.312 61 D C -0.956 175.355 176.300 0.018 0.000 1.354 61 D CA -0.344 53.595 54.000 -0.103 0.000 0.838 61 D CB -0.447 40.386 40.800 0.055 0.000 1.117 61 D HN 0.276 nan 8.370 nan 0.000 0.473 62 F N 1.251 121.218 119.950 0.029 0.000 2.563 62 F HA 0.388 4.915 4.527 0.000 0.000 0.363 62 F C 0.066 175.979 175.800 0.188 0.000 1.123 62 F CA -0.299 57.751 58.000 0.084 0.000 1.307 62 F CB 0.241 39.267 39.000 0.043 0.000 1.115 62 F HN 0.044 nan 8.300 nan 0.000 0.592 63 Y N 2.659 123.086 120.300 0.211 0.000 2.424 63 Y HA 0.474 5.024 4.550 0.000 0.000 0.323 63 Y C -1.322 174.607 175.900 0.049 0.000 1.174 63 Y CA -1.398 56.757 58.100 0.092 0.000 1.060 63 Y CB 1.042 39.543 38.460 0.069 0.000 1.314 63 Y HN 0.420 nan 8.280 nan 0.000 0.439 64 I N 6.247 126.548 120.570 -0.448 0.000 2.315 64 I HA 0.291 4.461 4.170 0.000 0.000 0.291 64 I C -0.402 175.447 176.117 -0.447 0.000 1.006 64 I CA -0.314 60.779 61.300 -0.345 0.000 1.265 64 I CB 0.572 38.369 38.000 -0.339 0.000 1.387 64 I HN 0.494 nan 8.210 nan 0.000 0.475 65 N N 5.924 124.536 118.700 -0.147 0.000 2.509 65 N HA 0.210 4.950 4.740 0.000 0.000 0.287 65 N C -0.208 175.271 175.510 -0.051 0.000 1.121 65 N CA -0.425 52.602 53.050 -0.037 0.000 0.977 65 N CB 0.867 39.405 38.487 0.084 0.000 1.167 65 N HN 0.554 nan 8.380 nan 0.000 0.476 66 N N 0.038 118.724 118.700 -0.025 0.000 2.669 66 N HA -0.137 4.603 4.740 0.000 0.000 0.266 66 N C -2.473 173.023 175.510 -0.023 0.000 1.024 66 N CA -0.197 52.848 53.050 -0.008 0.000 0.766 66 N CB -0.506 37.996 38.487 0.025 0.000 0.898 66 N HN 0.389 nan 8.380 nan 0.000 0.548 67 P HA 0.193 nan 4.420 nan 0.000 0.271 67 P C -0.418 176.940 177.300 0.095 0.000 1.233 67 P CA 0.723 63.759 63.100 -0.107 0.000 0.764 67 P CB 0.957 32.311 31.700 -0.578 0.000 0.825 68 K N 2.318 122.858 120.400 0.235 0.000 2.464 68 K HA 0.601 4.921 4.320 0.000 0.000 0.253 68 K C -1.046 175.649 176.600 0.159 0.000 0.933 68 K CA -0.917 55.474 56.287 0.173 0.000 0.801 68 K CB 1.980 34.541 32.500 0.101 0.000 1.271 68 K HN 0.444 nan 8.250 nan 0.000 0.430 69 V N 1.612 121.593 119.914 0.111 0.000 2.617 69 V HA 0.864 4.984 4.120 0.000 0.000 0.298 69 V C -0.415 175.653 176.094 -0.043 0.000 1.048 69 V CA 0.079 62.331 62.300 -0.080 0.000 0.964 69 V CB 1.000 32.682 31.823 -0.236 0.000 1.004 69 V HN 1.109 nan 8.190 nan 0.000 0.466 70 E N 5.036 125.138 120.200 -0.162 0.000 2.430 70 E HA 0.475 4.825 4.350 0.000 0.000 0.279 70 E C -1.633 174.903 176.600 -0.106 0.000 1.003 70 E CA -1.164 55.204 56.400 -0.053 0.000 0.801 70 E CB 1.861 31.554 29.700 -0.011 0.000 1.313 70 E HN 0.617 nan 8.360 nan 0.000 0.459 71 L N 1.665 122.892 121.223 0.006 0.000 2.342 71 L HA 0.248 4.588 4.340 0.000 0.000 0.285 71 L C -0.140 176.736 176.870 0.009 0.000 1.095 71 L CA -0.495 54.369 54.840 0.040 0.000 0.843 71 L CB -0.043 42.097 42.059 0.135 0.000 1.201 71 L HN 0.543 nan 8.230 nan 0.000 0.445 72 D N 4.143 124.529 120.400 -0.024 0.000 2.483 72 D HA 0.465 5.106 4.640 0.000 0.000 0.220 72 D C 0.504 176.804 176.300 0.001 0.000 1.173 72 D CA 0.668 54.650 54.000 -0.029 0.000 0.964 72 D CB 0.304 41.064 40.800 -0.068 0.000 1.046 72 D HN 0.716 nan 8.370 nan 0.000 0.517 73 G N 2.179 110.988 108.800 0.016 0.000 2.612 73 G HA2 -0.069 3.891 3.960 0.000 0.000 0.686 73 G HA3 -0.069 3.891 3.960 0.000 0.000 0.686 73 G C -0.638 174.295 174.900 0.055 0.000 1.274 73 G CA -0.947 44.167 45.100 0.023 0.000 0.849 73 G HN 0.419 nan 8.290 nan 0.000 0.595 74 E N 0.499 120.728 120.200 0.049 0.000 2.349 74 E HA 0.643 4.993 4.350 0.000 0.000 0.265 74 E C -1.705 174.945 176.600 0.083 0.000 1.064 74 E CA -1.176 55.267 56.400 0.071 0.000 0.886 74 E CB 0.497 30.226 29.700 0.049 0.000 1.036 74 E HN 0.441 nan 8.360 nan 0.000 0.413 75 P HA 0.107 nan 4.420 nan 0.000 0.269 75 P C -1.230 176.099 177.300 0.048 0.000 1.209 75 P CA -0.229 62.945 63.100 0.124 0.000 0.776 75 P CB 0.721 32.555 31.700 0.224 0.000 0.876 76 S N 2.457 118.151 115.700 -0.009 0.000 2.489 76 S HA 0.732 5.202 4.470 0.000 0.000 0.291 76 S C -0.329 174.241 174.600 -0.050 0.000 1.151 76 S CA -0.799 57.380 58.200 -0.035 0.000 1.082 76 S CB 0.504 63.668 63.200 -0.060 0.000 1.019 76 S HN 0.282 nan 8.310 nan 0.000 0.492 77 M N 3.402 122.962 119.600 -0.068 0.000 2.259 77 M HA 0.460 4.940 4.480 0.000 0.000 0.304 77 M C -1.169 175.026 176.300 -0.175 0.000 1.019 77 M CA -0.700 54.534 55.300 -0.110 0.000 0.922 77 M CB 1.949 34.505 32.600 -0.073 0.000 1.600 77 M HN 0.609 nan 8.290 nan 0.000 0.433 78 N N 1.822 120.429 118.700 -0.154 0.000 2.321 78 N HA 0.421 5.161 4.740 0.000 0.000 0.299 78 N C -1.623 173.842 175.510 -0.075 0.000 1.048 78 N CA -0.496 52.466 53.050 -0.146 0.000 0.836 78 N CB 1.537 39.979 38.487 -0.076 0.000 1.269 78 N HN 0.447 nan 8.380 nan 0.000 0.486 79 Y N 1.522 121.813 120.300 -0.014 0.000 2.436 79 Y HA 0.180 4.730 4.550 0.000 0.000 0.343 79 Y C 1.435 177.329 175.900 -0.010 0.000 1.008 79 Y CA -0.373 57.724 58.100 -0.006 0.000 1.241 79 Y CB 0.665 39.137 38.460 0.021 0.000 1.153 79 Y HN 0.465 nan 8.280 nan 0.000 0.521 80 L N 1.905 123.216 121.223 0.146 0.000 2.187 80 L HA 0.106 4.446 4.340 0.000 0.000 0.197 80 L C 0.762 177.665 176.870 0.054 0.000 1.090 80 L CA 0.785 55.665 54.840 0.066 0.000 0.781 80 L CB 0.418 42.497 42.059 0.034 0.000 0.956 80 L HN 0.687 nan 8.230 nan 0.000 0.463 81 E N -1.117 119.112 120.200 0.049 0.000 2.449 81 E HA 0.247 4.597 4.350 0.000 0.000 0.278 81 E C -1.724 174.892 176.600 0.025 0.000 0.992 81 E CA -0.854 55.560 56.400 0.024 0.000 0.807 81 E CB 2.032 31.741 29.700 0.016 0.000 1.350 81 E HN -0.100 nan 8.360 nan 0.000 0.462 82 D N 0.870 121.269 120.400 -0.001 0.000 2.256 82 D HA 0.352 4.992 4.640 0.000 0.000 0.246 82 D C -0.598 175.719 176.300 0.028 0.000 1.042 82 D CA -0.550 53.466 54.000 0.027 0.000 0.841 82 D CB 2.348 43.097 40.800 -0.084 0.000 1.223 82 D HN 0.195 nan 8.370 nan 0.000 0.470 83 V N 3.123 123.076 119.914 0.065 0.000 2.406 83 V HA 0.047 4.167 4.120 0.000 0.000 0.272 83 V C -0.023 176.129 176.094 0.097 0.000 1.043 83 V CA -0.787 61.552 62.300 0.065 0.000 0.915 83 V CB 0.316 32.163 31.823 0.040 0.000 0.988 83 V HN 0.439 nan 8.190 nan 0.000 0.466 84 Y N 4.840 125.122 120.300 -0.031 0.000 2.712 84 Y HA 0.130 4.680 4.550 0.000 0.000 0.333 84 Y C 0.881 176.740 175.900 -0.069 0.000 1.225 84 Y CA 0.677 58.750 58.100 -0.045 0.000 1.499 84 Y CB 0.933 39.356 38.460 -0.062 0.000 1.288 84 Y HN 0.404 nan 8.280 nan 0.000 0.575 85 V N 4.135 123.641 119.914 -0.680 0.000 3.371 85 V HA 0.441 4.561 4.120 0.000 0.000 0.246 85 V C 0.675 176.190 176.094 -0.965 0.000 1.303 85 V CA 0.629 62.569 62.300 -0.600 0.000 1.156 85 V CB 0.431 31.948 31.823 -0.511 0.000 0.929 85 V HN 1.034 nan 8.190 nan 0.000 0.459 86 G N -0.211 107.655 108.800 -1.558 0.000 2.489 86 G HA2 0.529 4.489 3.960 0.000 0.000 0.291 86 G HA3 0.529 4.489 3.960 0.000 0.000 0.291 86 G C -1.853 172.577 174.900 -0.783 0.000 1.487 86 G CA -0.467 43.884 45.100 -1.248 0.000 0.795 86 G HN 0.034 nan 8.290 nan 0.000 0.513 87 K N -0.732 119.628 120.400 -0.067 0.000 2.482 87 K HA 0.845 5.165 4.320 0.000 0.000 0.257 87 K C -1.296 175.437 176.600 0.223 0.000 0.969 87 K CA -0.628 55.743 56.287 0.140 0.000 0.842 87 K CB 2.409 35.087 32.500 0.295 0.000 1.359 87 K HN 1.545 nan 8.250 nan 0.000 0.441 88 A N 3.171 126.091 122.820 0.167 0.000 2.547 88 A HA 0.409 4.729 4.320 0.000 0.000 0.298 88 A C -1.759 175.880 177.584 0.092 0.000 1.062 88 A CA -0.747 51.374 52.037 0.140 0.000 0.748 88 A CB 0.719 19.815 19.000 0.161 0.000 1.288 88 A HN 0.563 nan 8.150 nan 0.000 0.396 89 L N 2.074 123.339 121.223 0.070 0.000 2.334 89 L HA 0.649 4.989 4.340 0.000 0.000 0.277 89 L C -0.903 175.989 176.870 0.037 0.000 1.075 89 L CA -0.845 54.025 54.840 0.049 0.000 0.804 89 L CB 1.296 43.380 42.059 0.042 0.000 1.174 89 L HN 0.564 nan 8.230 nan 0.000 0.438 90 L N 2.367 123.607 121.223 0.029 0.000 2.409 90 L HA 0.520 4.860 4.340 0.000 0.000 0.272 90 L C -0.354 176.525 176.870 0.015 0.000 0.980 90 L CA -0.021 54.830 54.840 0.017 0.000 0.826 90 L CB 2.113 44.180 42.059 0.013 0.000 1.268 90 L HN 0.480 nan 8.230 nan 0.000 0.407 91 T N 2.432 116.992 114.554 0.010 0.000 2.809 91 T HA 0.363 4.713 4.350 0.000 0.000 0.284 91 T C -0.287 174.416 174.700 0.006 0.000 0.992 91 T CA -0.458 61.648 62.100 0.009 0.000 0.957 91 T CB 0.970 69.844 68.868 0.010 0.000 0.942 91 T HN 0.346 nan 8.240 nan 0.000 0.439 92 N N 2.905 121.609 118.700 0.006 0.000 2.898 92 N HA 0.141 4.881 4.740 0.000 0.000 0.245 92 N C -0.981 174.532 175.510 0.005 0.000 1.185 92 N CA -0.529 52.524 53.050 0.004 0.000 0.879 92 N CB 0.557 39.047 38.487 0.004 0.000 1.157 92 N HN 0.403 nan 8.380 nan 0.000 0.503 93 D N 1.684 122.087 120.400 0.004 0.000 3.057 93 D HA 0.176 4.816 4.640 0.000 0.000 0.246 93 D C -0.313 175.989 176.300 0.003 0.000 1.238 93 D CA 0.278 54.281 54.000 0.004 0.000 0.949 93 D CB 0.406 41.209 40.800 0.004 0.000 1.086 93 D HN 0.313 nan 8.370 nan 0.000 0.487 94 T N 0.177 114.733 114.554 0.003 0.000 2.907 94 T HA 0.186 4.536 4.350 0.000 0.000 0.290 94 T C 0.976 175.677 174.700 0.003 0.000 1.066 94 T CA -0.619 61.482 62.100 0.002 0.000 1.012 94 T CB 2.139 71.008 68.868 0.001 0.000 1.184 94 T HN -0.109 nan 8.240 nan 0.000 0.522 95 Q N 0.859 120.661 119.800 0.002 0.000 2.280 95 Q HA 0.149 4.489 4.340 0.000 0.000 0.202 95 Q C 0.465 176.467 176.000 0.003 0.000 0.903 95 Q CA 0.172 55.977 55.803 0.003 0.000 0.948 95 Q CB 0.049 28.789 28.738 0.003 0.000 1.058 95 Q HN 0.729 nan 8.270 nan 0.000 0.493 96 Q N -0.582 119.219 119.800 0.003 0.000 2.687 96 Q HA 0.429 4.769 4.340 0.000 0.000 0.305 96 Q C -0.883 175.119 176.000 0.003 0.000 1.006 96 Q CA -0.970 54.834 55.803 0.003 0.000 0.763 96 Q CB 1.256 29.996 28.738 0.002 0.000 1.506 96 Q HN 0.089 nan 8.270 nan 0.000 0.459 97 E N 1.201 121.402 120.200 0.003 0.000 2.313 97 E HA 0.207 4.557 4.350 0.000 0.000 0.276 97 E C -0.855 175.745 176.600 -0.000 0.000 1.031 97 E CA -0.468 55.933 56.400 0.002 0.000 0.857 97 E CB 1.011 30.714 29.700 0.004 0.000 1.040 97 E HN 0.379 nan 8.360 nan 0.000 0.408 98 Q N 1.372 121.171 119.800 -0.002 0.000 2.365 98 Q HA 0.325 4.665 4.340 0.000 0.000 0.269 98 Q C -0.518 175.477 176.000 -0.009 0.000 1.061 98 Q CA -0.757 55.044 55.803 -0.005 0.000 0.816 98 Q CB 1.753 30.488 28.738 -0.005 0.000 1.325 98 Q HN 0.669 nan 8.270 nan 0.000 0.446 99 K N 2.494 122.887 120.400 -0.012 0.000 2.349 99 K HA 0.551 4.871 4.320 0.000 0.000 0.288 99 K C -0.410 176.178 176.600 -0.019 0.000 1.058 99 K CA -0.046 56.230 56.287 -0.018 0.000 0.953 99 K CB -0.132 32.356 32.500 -0.019 0.000 0.997 99 K HN 0.538 nan 8.250 nan 0.000 0.477 100 L N 2.503 123.713 121.223 -0.022 0.000 2.385 100 L HA 0.465 4.805 4.340 0.000 0.000 0.273 100 L C -0.018 176.835 176.870 -0.029 0.000 0.990 100 L CA -1.091 53.736 54.840 -0.021 0.000 0.821 100 L CB 2.455 44.506 42.059 -0.014 0.000 1.279 100 L HN 0.613 nan 8.230 nan 0.000 0.412 101 K N 1.769 122.149 120.400 -0.033 0.000 2.183 101 K HA 0.429 4.749 4.320 0.000 0.000 0.274 101 K C -0.032 176.537 176.600 -0.052 0.000 1.009 101 K CA -0.435 55.826 56.287 -0.044 0.000 0.888 101 K CB 1.934 34.407 32.500 -0.046 0.000 1.078 101 K HN 0.682 nan 8.250 nan 0.000 0.459 102 S N 1.936 117.598 115.700 -0.063 0.000 2.669 102 S HA 0.105 4.575 4.470 0.000 0.000 0.270 102 S C 0.045 174.540 174.600 -0.176 0.000 1.225 102 S CA -0.854 57.297 58.200 -0.082 0.000 0.991 102 S CB 1.083 64.263 63.200 -0.034 0.000 0.987 102 S HN 0.578 nan 8.310 nan 0.000 0.552 103 Q N 1.048 120.678 119.800 -0.283 0.000 2.260 103 Q HA 0.395 4.735 4.340 0.000 0.000 0.238 103 Q C -0.179 175.370 176.000 -0.751 0.000 0.948 103 Q CA -0.611 54.951 55.803 -0.400 0.000 0.895 103 Q CB 0.775 29.317 28.738 -0.328 0.000 1.218 103 Q HN 0.822 nan 8.270 nan 0.000 0.470 104 S N 0.568 115.941 115.700 -0.545 0.000 2.617 104 S HA 0.643 5.113 4.470 0.000 0.000 0.269 104 S C -0.601 173.601 174.600 -0.663 0.000 1.292 104 S CA -0.537 57.358 58.200 -0.509 0.000 1.010 104 S CB 0.243 63.321 63.200 -0.204 0.000 0.944 104 S HN 0.450 nan 8.310 nan 0.000 0.536 105 F N -0.322 119.613 119.950 -0.025 0.000 2.593 105 F HA 0.645 5.172 4.527 0.000 0.000 0.320 105 F C 0.300 176.100 175.800 -0.001 0.000 1.060 105 F CA -0.767 57.217 58.000 -0.027 0.000 0.940 105 F CB 2.262 41.219 39.000 -0.071 0.000 1.268 105 F HN 0.727 nan 8.300 nan 0.000 0.475 106 T N -1.345 113.335 114.554 0.210 0.000 2.841 106 T HA 0.489 4.839 4.350 0.000 0.000 0.285 106 T C -1.361 173.420 174.700 0.136 0.000 0.991 106 T CA -0.693 61.497 62.100 0.150 0.000 0.966 106 T CB 1.151 70.079 68.868 0.100 0.000 0.962 106 T HN 0.780 nan 8.240 nan 0.000 0.438 107 C N 3.450 122.838 119.300 0.146 0.000 2.319 107 C HA 0.569 5.029 4.460 0.000 0.000 0.323 107 C C -0.042 175.044 174.990 0.160 0.000 1.277 107 C CA -0.739 58.365 59.018 0.145 0.000 1.517 107 C CB -0.215 27.607 27.740 0.136 0.000 2.206 107 C HN 0.983 nan 8.230 nan 0.000 0.486 108 K N 4.668 125.132 120.400 0.106 0.000 2.263 108 K HA 0.288 4.608 4.320 0.000 0.000 0.282 108 K C -0.136 176.523 176.600 0.098 0.000 1.089 108 K CA 0.123 56.454 56.287 0.072 0.000 0.907 108 K CB 0.356 32.885 32.500 0.048 0.000 1.148 108 K HN 0.713 nan 8.250 nan 0.000 0.470 109 N N 1.718 120.491 118.700 0.123 0.000 2.240 109 N HA 0.300 5.040 4.740 0.000 0.000 0.302 109 N C -1.335 174.244 175.510 0.114 0.000 1.106 109 N CA -0.435 52.704 53.050 0.149 0.000 0.778 109 N CB 1.980 40.619 38.487 0.253 0.000 1.431 109 N HN 0.229 nan 8.380 nan 0.000 0.479 110 T N 1.660 116.269 114.554 0.091 0.000 2.758 110 T HA 0.251 4.601 4.350 0.000 0.000 0.285 110 T C -1.186 173.559 174.700 0.076 0.000 0.981 110 T CA -0.438 61.702 62.100 0.067 0.000 0.965 110 T CB 0.739 69.636 68.868 0.048 0.000 0.927 110 T HN 0.339 nan 8.240 nan 0.000 0.448 111 D N 3.157 123.602 120.400 0.075 0.000 2.317 111 D HA 0.404 5.044 4.640 0.000 0.000 0.234 111 D C 0.312 176.645 176.300 0.056 0.000 1.112 111 D CA -0.110 53.935 54.000 0.076 0.000 0.840 111 D CB 1.118 41.974 40.800 0.094 0.000 1.078 111 D HN 0.563 nan 8.370 nan 0.000 0.486 112 T N -1.420 113.165 114.554 0.051 0.000 2.908 112 T HA 0.729 5.079 4.350 0.000 0.000 0.290 112 T C -0.497 174.235 174.700 0.053 0.000 1.034 112 T CA -0.954 61.172 62.100 0.044 0.000 1.010 112 T CB 1.856 70.746 68.868 0.036 0.000 1.068 112 T HN 0.104 nan 8.240 nan 0.000 0.481 113 V N 1.034 120.981 119.914 0.055 0.000 2.841 113 V HA 0.804 4.924 4.120 0.000 0.000 0.310 113 V C -0.773 175.359 176.094 0.063 0.000 1.090 113 V CA -0.209 62.140 62.300 0.081 0.000 0.930 113 V CB 2.268 34.154 31.823 0.104 0.000 1.014 113 V HN 1.349 nan 8.190 nan 0.000 0.425 114 T N 4.769 119.368 114.554 0.074 0.000 2.876 114 T HA 0.863 5.213 4.350 0.000 0.000 0.289 114 T C -0.849 173.888 174.700 0.061 0.000 1.014 114 T CA 0.196 62.322 62.100 0.042 0.000 0.986 114 T CB 1.407 70.292 68.868 0.028 0.000 1.021 114 T HN 1.640 nan 8.240 nan 0.000 0.458 115 A N 3.384 126.194 122.820 -0.018 0.000 2.402 115 A HA 0.686 5.006 4.320 0.000 0.000 0.291 115 A C -0.181 177.320 177.584 -0.138 0.000 1.051 115 A CA -0.619 51.363 52.037 -0.091 0.000 0.716 115 A CB 1.665 20.431 19.000 -0.389 0.000 1.223 115 A HN 0.763 nan 8.150 nan 0.000 0.425 116 T N 1.572 116.136 114.554 0.016 0.000 2.888 116 T HA 0.594 4.944 4.350 0.000 0.000 0.284 116 T C 0.080 174.892 174.700 0.186 0.000 1.017 116 T CA -0.083 62.047 62.100 0.049 0.000 1.022 116 T CB 1.384 70.281 68.868 0.049 0.000 1.013 116 T HN 0.572 nan 8.240 nan 0.000 0.465 117 T N 2.122 116.763 114.554 0.146 0.000 2.771 117 T HA 0.340 4.690 4.350 0.000 0.000 0.291 117 T C 1.468 176.201 174.700 0.055 0.000 0.954 117 T CA -0.510 61.676 62.100 0.144 0.000 1.045 117 T CB 1.012 69.951 68.868 0.119 0.000 0.917 117 T HN 0.809 nan 8.240 nan 0.000 0.484 118 T N -1.410 113.155 114.554 0.019 0.000 3.046 118 T HA 0.217 4.567 4.350 0.000 0.000 0.242 118 T C 0.850 175.537 174.700 -0.022 0.000 1.018 118 T CA 0.367 62.465 62.100 -0.003 0.000 1.131 118 T CB -0.318 68.541 68.868 -0.014 0.000 0.904 118 T HN 0.779 nan 8.240 nan 0.000 0.459 119 H N 1.744 120.788 119.070 -0.044 0.000 2.860 119 H HA 0.742 5.298 4.556 0.000 0.000 0.312 119 H C 0.652 175.944 175.328 -0.060 0.000 0.995 119 H CA -0.813 55.206 56.048 -0.049 0.000 1.311 119 H CB 0.262 29.988 29.762 -0.059 0.000 1.478 119 H HN 0.551 nan 8.280 nan 0.000 0.508 120 T N -1.041 113.492 114.554 -0.035 0.000 2.619 120 T HA 0.167 4.517 4.350 0.000 0.000 0.330 120 T C 0.929 175.606 174.700 -0.038 0.000 1.037 120 T CA 0.577 62.661 62.100 -0.027 0.000 1.005 120 T CB 0.722 69.593 68.868 0.006 0.000 1.084 120 T HN 0.849 nan 8.240 nan 0.000 0.521 121 V N 0.653 120.560 119.914 -0.012 0.000 3.006 121 V HA 0.563 4.683 4.120 0.000 0.000 0.357 121 V C 0.738 176.830 176.094 -0.004 0.000 1.377 121 V CA 0.872 63.166 62.300 -0.010 0.000 1.198 121 V CB -0.891 30.951 31.823 0.032 0.000 1.216 121 V HN 1.609 nan 8.190 nan 0.000 0.520 122 G N 0.328 109.122 108.800 -0.009 0.000 2.675 122 G HA2 -0.177 3.783 3.960 0.000 0.000 0.686 122 G HA3 -0.177 3.783 3.960 0.000 0.000 0.686 122 G C 0.389 175.293 174.900 0.007 0.000 1.215 122 G CA 0.044 45.137 45.100 -0.011 0.000 0.777 122 G HN 0.707 nan 8.290 nan 0.000 0.638 123 T N -1.819 112.739 114.554 0.008 0.000 3.035 123 T HA 0.146 4.496 4.350 0.000 0.000 0.259 123 T C 2.423 177.138 174.700 0.025 0.000 1.078 123 T CA 1.934 64.046 62.100 0.020 0.000 1.132 123 T CB -0.010 68.869 68.868 0.019 0.000 0.900 123 T HN 0.770 nan 8.240 nan 0.000 0.480 124 S N 1.606 117.316 115.700 0.017 0.000 2.356 124 S HA 0.171 4.641 4.470 0.000 0.000 0.223 124 S C 0.760 175.390 174.600 0.050 0.000 1.032 124 S CA 0.605 58.826 58.200 0.035 0.000 1.005 124 S CB -0.364 62.854 63.200 0.029 0.000 0.867 124 S HN 0.545 nan 8.310 nan 0.000 0.449 125 I N 1.976 122.563 120.570 0.029 0.000 2.377 125 I HA 0.275 4.445 4.170 0.000 0.000 0.293 125 I C -0.329 175.799 176.117 0.018 0.000 0.987 125 I CA -0.762 60.563 61.300 0.041 0.000 1.185 125 I CB 1.138 39.150 38.000 0.021 0.000 1.341 125 I HN -0.028 nan 8.210 nan 0.000 0.455 126 Q N 4.508 124.318 119.800 0.016 0.000 2.299 126 Q HA 0.775 5.115 4.340 0.000 0.000 0.246 126 Q C -0.413 175.534 176.000 -0.089 0.000 0.935 126 Q CA -0.317 55.484 55.803 -0.003 0.000 0.887 126 Q CB 1.913 30.659 28.738 0.015 0.000 1.223 126 Q HN 0.838 nan 8.270 nan 0.000 0.439 127 A N 0.912 123.663 122.820 -0.114 0.000 2.586 127 A HA 0.756 5.076 4.320 0.000 0.000 0.291 127 A C -0.869 176.598 177.584 -0.194 0.000 1.062 127 A CA -0.307 51.551 52.037 -0.298 0.000 0.666 127 A CB 1.515 20.116 19.000 -0.665 0.000 1.281 127 A HN 0.745 nan 8.150 nan 0.000 0.421 128 T N -1.860 112.567 114.554 -0.212 0.000 2.864 128 T HA 0.980 5.330 4.350 0.000 0.000 0.299 128 T C -0.586 174.121 174.700 0.011 0.000 1.166 128 T CA -0.201 61.905 62.100 0.010 0.000 1.007 128 T CB 1.655 70.553 68.868 0.051 0.000 1.219 128 T HN 2.487 nan 8.240 nan 0.000 0.506 129 A N 1.269 124.210 122.820 0.201 0.000 2.512 129 A HA 0.674 4.994 4.320 0.000 0.000 0.294 129 A C -0.790 176.945 177.584 0.252 0.000 1.054 129 A CA -1.038 51.128 52.037 0.215 0.000 0.756 129 A CB 1.115 20.319 19.000 0.340 0.000 1.293 129 A HN 0.845 nan 8.150 nan 0.000 0.395 130 K N 0.468 120.979 120.400 0.186 0.000 2.295 130 K HA 0.480 4.800 4.320 0.000 0.000 0.270 130 K C -1.012 175.761 176.600 0.289 0.000 1.011 130 K CA 0.320 56.721 56.287 0.190 0.000 0.953 130 K CB 0.606 33.170 32.500 0.108 0.000 0.956 130 K HN 0.535 nan 8.250 nan 0.000 0.477 131 F N 1.837 121.849 119.950 0.103 0.000 2.579 131 F HA 0.201 4.728 4.527 0.000 0.000 0.325 131 F C -0.512 175.297 175.800 0.015 0.000 1.162 131 F CA -0.723 57.321 58.000 0.073 0.000 0.946 131 F CB 1.322 40.429 39.000 0.179 0.000 1.211 131 F HN 0.488 nan 8.300 nan 0.000 0.447 132 T N 4.631 118.863 114.554 -0.537 0.000 2.845 132 T HA 0.474 4.824 4.350 0.000 0.000 0.288 132 T C -0.558 173.617 174.700 -0.874 0.000 0.980 132 T CA -0.574 61.218 62.100 -0.514 0.000 1.071 132 T CB 1.137 69.861 68.868 -0.241 0.000 0.941 132 T HN 0.609 nan 8.240 nan 0.000 0.487 133 V N 7.297 126.892 119.914 -0.532 0.000 2.540 133 V HA 0.300 4.420 4.120 0.000 0.000 0.297 133 V C -1.581 174.393 176.094 -0.200 0.000 1.024 133 V CA -1.616 60.463 62.300 -0.369 0.000 1.105 133 V CB 0.683 32.468 31.823 -0.063 0.000 0.938 133 V HN 0.886 nan 8.190 nan 0.000 0.482 134 P HA 0.216 nan 4.420 nan 0.000 0.220 134 P C -0.872 176.546 177.300 0.196 0.000 1.806 134 P CA 0.175 63.289 63.100 0.022 0.000 0.976 134 P CB -0.669 31.084 31.700 0.089 0.000 1.952 135 F N 1.474 121.421 119.950 -0.006 0.000 3.127 135 F HA 0.236 4.763 4.527 0.000 0.000 0.356 135 F C 0.013 175.823 175.800 0.016 0.000 1.208 135 F CA -0.592 57.425 58.000 0.029 0.000 1.250 135 F CB 0.747 39.786 39.000 0.065 0.000 1.581 135 F HN -0.161 nan 8.300 nan 0.000 0.691 136 N N 2.063 120.626 118.700 -0.229 0.000 2.426 136 N HA -0.011 4.729 4.740 0.000 0.000 0.205 136 N C 0.898 176.294 175.510 -0.188 0.000 1.040 136 N CA 1.429 54.409 53.050 -0.117 0.000 0.990 136 N CB 0.270 38.699 38.487 -0.097 0.000 1.215 136 N HN 0.751 nan 8.380 nan 0.000 0.491 137 E N -0.937 119.074 120.200 -0.314 0.000 3.562 137 E HA -0.186 4.164 4.350 0.000 0.000 0.298 137 E C 0.396 176.980 176.600 -0.027 0.000 0.830 137 E CA 1.803 58.059 56.400 -0.240 0.000 1.013 137 E CB -1.493 27.932 29.700 -0.457 0.000 1.510 137 E HN 0.472 nan 8.360 nan 0.000 0.463 138 T N -3.045 111.517 114.554 0.014 0.000 2.992 138 T HA 0.434 4.784 4.350 0.000 0.000 0.255 138 T C 1.036 175.734 174.700 -0.003 0.000 0.938 138 T CA 0.833 62.966 62.100 0.056 0.000 0.895 138 T CB 0.648 69.613 68.868 0.162 0.000 1.221 138 T HN 0.686 nan 8.240 nan 0.000 0.512 139 G N 1.159 109.949 108.800 -0.017 0.000 2.159 139 G HA2 -0.181 3.779 3.960 0.000 0.000 0.227 139 G HA3 -0.181 3.779 3.960 0.000 0.000 0.227 139 G C -0.037 174.855 174.900 -0.013 0.000 0.986 139 G CA 0.058 45.139 45.100 -0.031 0.000 0.651 139 G HN 0.557 nan 8.290 nan 0.000 0.523 140 V N 1.956 121.878 119.914 0.014 0.000 2.409 140 V HA 0.695 4.815 4.120 0.000 0.000 0.290 140 V C 0.666 176.780 176.094 0.034 0.000 1.017 140 V CA -0.129 62.184 62.300 0.022 0.000 0.841 140 V CB 1.406 33.251 31.823 0.038 0.000 1.003 140 V HN 0.912 nan 8.190 nan 0.000 0.426 141 S N 5.820 121.526 115.700 0.011 0.000 2.669 141 S HA 0.811 5.281 4.470 0.000 0.000 0.270 141 S C -0.902 173.702 174.600 0.007 0.000 1.225 141 S CA -0.479 57.723 58.200 0.004 0.000 0.991 141 S CB 1.667 64.854 63.200 -0.022 0.000 0.987 141 S HN 0.523 nan 8.310 nan 0.000 0.552 142 L N 1.972 123.191 121.223 -0.008 0.000 2.476 142 L HA 0.611 4.951 4.340 0.000 0.000 0.269 142 L C -0.591 176.250 176.870 -0.047 0.000 0.965 142 L CA 0.162 54.998 54.840 -0.006 0.000 0.845 142 L CB 2.129 44.203 42.059 0.026 0.000 1.259 142 L HN 1.108 nan 8.230 nan 0.000 0.403 143 T N -0.009 114.527 114.554 -0.030 0.000 2.861 143 T HA 0.915 5.265 4.350 0.000 0.000 0.287 143 T C -0.116 174.589 174.700 0.007 0.000 1.003 143 T CA -0.391 61.690 62.100 -0.032 0.000 0.977 143 T CB 1.789 70.644 68.868 -0.021 0.000 0.996 143 T HN 0.582 nan 8.240 nan 0.000 0.448 144 T N 0.155 114.732 114.554 0.038 0.000 2.598 144 T HA 0.901 5.252 4.350 0.000 0.000 0.254 144 T C -0.090 174.652 174.700 0.071 0.000 0.889 144 T CA -0.686 61.428 62.100 0.025 0.000 1.091 144 T CB 1.031 69.878 68.868 -0.034 0.000 1.437 144 T HN 1.146 nan 8.240 nan 0.000 0.542 145 S N -1.219 114.482 115.700 0.002 0.000 2.671 145 S HA 0.739 5.209 4.470 0.000 0.000 0.277 145 S C -2.120 172.432 174.600 -0.079 0.000 1.165 145 S CA -1.003 57.252 58.200 0.091 0.000 0.822 145 S CB 0.942 64.201 63.200 0.098 0.000 1.150 145 S HN 0.690 nan 8.310 nan 0.000 0.479 146 Y N 0.676 121.042 120.300 0.110 0.000 2.462 146 Y HA 0.647 5.197 4.550 0.000 0.000 0.346 146 Y C 0.407 176.408 175.900 0.167 0.000 0.976 146 Y CA -0.677 57.474 58.100 0.083 0.000 1.044 146 Y CB 2.296 40.750 38.460 -0.010 0.000 1.230 146 Y HN 0.855 nan 8.280 nan 0.000 0.455 147 S N 2.454 118.311 115.700 0.261 0.000 2.452 147 S HA 0.265 4.735 4.470 0.000 0.000 0.284 147 S C 0.347 175.133 174.600 0.309 0.000 1.171 147 S CA -0.523 57.828 58.200 0.253 0.000 1.064 147 S CB 0.153 63.434 63.200 0.135 0.000 0.967 147 S HN 0.563 nan 8.310 nan 0.000 0.484 148 F N 3.226 123.196 119.950 0.033 0.000 2.365 148 F HA 0.165 4.692 4.527 0.000 0.000 0.300 148 F C 2.257 178.055 175.800 -0.002 0.000 1.090 148 F CA 0.872 58.875 58.000 0.004 0.000 1.408 148 F CB -0.560 38.425 39.000 -0.026 0.000 1.060 148 F HN 0.799 nan 8.300 nan 0.000 0.534 149 A N -1.705 121.222 122.820 0.179 0.000 2.419 149 A HA 0.205 4.525 4.320 0.000 0.000 0.233 149 A C 0.600 178.222 177.584 0.063 0.000 1.217 149 A CA -0.139 51.956 52.037 0.098 0.000 0.944 149 A CB -0.097 18.950 19.000 0.079 0.000 1.025 149 A HN 0.315 nan 8.150 nan 0.000 0.524 150 N N -0.644 118.095 118.700 0.066 0.000 2.455 150 N HA 0.287 5.027 4.740 0.000 0.000 0.278 150 N C -0.629 174.908 175.510 0.045 0.000 1.291 150 N CA 0.002 53.079 53.050 0.045 0.000 0.780 150 N CB 1.484 39.994 38.487 0.038 0.000 1.520 150 N HN 0.013 nan 8.380 nan 0.000 0.486 151 T N -0.497 114.075 114.554 0.031 0.000 4.104 151 T HA 0.241 4.591 4.350 0.000 0.000 0.285 151 T C -0.328 174.388 174.700 0.027 0.000 1.346 151 T CA -0.402 61.716 62.100 0.029 0.000 1.158 151 T CB -1.390 67.488 68.868 0.017 0.000 1.290 151 T HN 0.362 nan 8.240 nan 0.000 0.975 152 N N 1.356 120.075 118.700 0.032 0.000 2.518 152 N HA 0.326 5.066 4.740 0.000 0.000 0.283 152 N C -0.463 175.046 175.510 -0.003 0.000 1.119 152 N CA -0.620 52.440 53.050 0.015 0.000 0.983 152 N CB 0.973 39.470 38.487 0.016 0.000 1.139 152 N HN 0.271 nan 8.380 nan 0.000 0.465 153 T N 2.221 116.769 114.554 -0.010 0.000 2.753 153 T HA 0.265 4.615 4.350 0.000 0.000 0.297 153 T C -0.494 174.185 174.700 -0.034 0.000 0.981 153 T CA -0.594 61.492 62.100 -0.023 0.000 0.956 153 T CB -0.057 68.806 68.868 -0.008 0.000 0.936 153 T HN 0.389 nan 8.240 nan 0.000 0.463 154 N N 2.097 120.756 118.700 -0.069 0.000 2.417 154 N HA 0.487 5.227 4.740 0.000 0.000 0.300 154 N C -0.679 174.800 175.510 -0.051 0.000 1.102 154 N CA -0.407 52.607 53.050 -0.060 0.000 0.886 154 N CB 2.037 40.475 38.487 -0.081 0.000 1.203 154 N HN 0.370 nan 8.380 nan 0.000 0.496 155 T N 1.278 115.817 114.554 -0.025 0.000 2.949 155 T HA 0.275 4.625 4.350 0.000 0.000 0.300 155 T C -0.524 174.175 174.700 -0.001 0.000 0.988 155 T CA -0.645 61.450 62.100 -0.008 0.000 0.993 155 T CB 0.957 69.826 68.868 0.001 0.000 0.984 155 T HN 0.455 nan 8.240 nan 0.000 0.442 156 N N 1.708 120.411 118.700 0.005 0.000 2.471 156 N HA 0.825 5.565 4.740 0.000 0.000 0.288 156 N C -0.784 174.737 175.510 0.019 0.000 1.220 156 N CA -0.391 52.665 53.050 0.010 0.000 0.893 156 N CB 1.653 40.145 38.487 0.009 0.000 1.256 156 N HN 0.698 nan 8.380 nan 0.000 0.534 157 S N -0.315 115.396 115.700 0.019 0.000 2.636 157 S HA 0.585 5.055 4.470 0.000 0.000 0.266 157 S C -1.794 172.819 174.600 0.021 0.000 1.147 157 S CA -0.986 57.228 58.200 0.024 0.000 0.815 157 S CB 1.406 64.621 63.200 0.025 0.000 1.119 157 S HN 0.521 nan 8.310 nan 0.000 0.470 158 K N 0.420 120.835 120.400 0.025 0.000 2.589 158 K HA 0.307 4.627 4.320 0.000 0.000 0.253 158 K C -1.511 175.100 176.600 0.018 0.000 0.974 158 K CA -0.375 55.923 56.287 0.018 0.000 0.835 158 K CB 2.346 34.857 32.500 0.018 0.000 1.272 158 K HN 0.699 nan 8.250 nan 0.000 0.444 159 E N 3.278 123.484 120.200 0.009 0.000 2.344 159 E HA 0.216 4.566 4.350 0.000 0.000 0.270 159 E C -0.556 176.029 176.600 -0.024 0.000 1.021 159 E CA 0.072 56.474 56.400 0.004 0.000 0.887 159 E CB 0.751 30.454 29.700 0.004 0.000 0.997 159 E HN 0.356 nan 8.360 nan 0.000 0.429 160 I N 2.268 122.806 120.570 -0.054 0.000 2.509 160 I HA 0.177 4.347 4.170 0.000 0.000 0.293 160 I C 0.029 175.983 176.117 -0.272 0.000 1.020 160 I CA -0.728 60.468 61.300 -0.174 0.000 1.088 160 I CB 2.092 39.955 38.000 -0.228 0.000 1.267 160 I HN 0.393 nan 8.210 nan 0.000 0.430 161 T N 1.087 115.493 114.554 -0.247 0.000 2.788 161 T HA 0.418 4.768 4.350 0.000 0.000 0.296 161 T C -0.392 174.199 174.700 -0.182 0.000 1.009 161 T CA -0.760 61.243 62.100 -0.161 0.000 0.949 161 T CB 0.316 69.160 68.868 -0.040 0.000 0.946 161 T HN 0.377 nan 8.240 nan 0.000 0.453 162 H N 4.015 123.176 119.070 0.151 0.000 2.652 162 H HA 0.302 4.858 4.556 0.000 0.000 0.298 162 H C -0.236 175.223 175.328 0.218 0.000 1.076 162 H CA -0.715 55.503 56.048 0.283 0.000 1.360 162 H CB 0.649 30.554 29.762 0.238 0.000 1.421 162 H HN 0.558 nan 8.280 nan 0.000 0.464 163 N N 3.588 122.508 118.700 0.367 0.000 2.609 163 N HA 0.108 4.848 4.740 0.000 0.000 0.234 163 N C -0.447 175.239 175.510 0.294 0.000 1.001 163 N CA -0.332 52.866 53.050 0.247 0.000 0.926 163 N CB 1.807 40.386 38.487 0.154 0.000 1.130 163 N HN 0.275 nan 8.380 nan 0.000 0.510 164 V N 4.820 124.852 119.914 0.196 0.000 2.368 164 V HA 0.268 4.388 4.120 0.000 0.000 0.266 164 V C -1.643 174.507 176.094 0.093 0.000 1.045 164 V CA -1.308 61.078 62.300 0.144 0.000 0.899 164 V CB 0.976 32.884 31.823 0.142 0.000 1.006 164 V HN 0.427 nan 8.190 nan 0.000 0.470 165 P HA 0.145 nan 4.420 nan 0.000 0.277 165 P C 0.140 177.409 177.300 -0.051 0.000 1.271 165 P CA -0.345 62.753 63.100 -0.003 0.000 0.795 165 P CB 0.696 32.407 31.700 0.020 0.000 1.101 166 S N 0.336 115.981 115.700 -0.091 0.000 2.573 166 S HA -0.014 4.456 4.470 0.000 0.000 0.297 166 S C 0.017 174.583 174.600 -0.058 0.000 1.280 166 S CA 0.070 58.208 58.200 -0.104 0.000 1.061 166 S CB -0.589 62.557 63.200 -0.089 0.000 0.812 166 S HN 0.229 nan 8.310 nan 0.000 0.500 167 Q N 2.688 122.455 119.800 -0.056 0.000 2.345 167 Q HA 0.405 4.745 4.340 0.000 0.000 0.268 167 Q C -1.347 174.619 176.000 -0.057 0.000 1.054 167 Q CA -0.794 54.980 55.803 -0.048 0.000 0.835 167 Q CB 1.492 30.203 28.738 -0.045 0.000 1.339 167 Q HN 0.595 nan 8.270 nan 0.000 0.447 168 D N 1.845 122.208 120.400 -0.062 0.000 2.280 168 D HA 0.437 5.077 4.640 0.000 0.000 0.243 168 D C -0.461 175.792 176.300 -0.078 0.000 1.129 168 D CA -0.092 53.873 54.000 -0.059 0.000 0.848 168 D CB 0.885 41.656 40.800 -0.048 0.000 1.107 168 D HN 0.304 nan 8.370 nan 0.000 0.471 169 I N 3.003 123.534 120.570 -0.066 0.000 2.411 169 I HA 0.164 4.334 4.170 0.000 0.000 0.284 169 I C -0.208 175.881 176.117 -0.046 0.000 1.012 169 I CA -0.700 60.555 61.300 -0.075 0.000 1.119 169 I CB 1.480 39.441 38.000 -0.064 0.000 1.261 169 I HN 0.099 nan 8.210 nan 0.000 0.448 170 L N 7.333 128.530 121.223 -0.044 0.000 2.534 170 L HA 0.182 4.522 4.340 0.000 0.000 0.271 170 L C -0.503 176.361 176.870 -0.009 0.000 1.178 170 L CA 0.400 55.227 54.840 -0.021 0.000 0.907 170 L CB 0.435 42.486 42.059 -0.014 0.000 1.164 170 L HN 0.311 nan 8.230 nan 0.000 0.482 171 V N 6.081 125.993 119.914 -0.003 0.000 2.483 171 V HA 0.387 4.507 4.120 0.000 0.000 0.297 171 V C -2.085 174.013 176.094 0.007 0.000 1.027 171 V CA -1.804 60.499 62.300 0.005 0.000 0.855 171 V CB 1.693 33.518 31.823 0.003 0.000 0.995 171 V HN 0.571 nan 8.190 nan 0.000 0.424 172 P HA 0.160 nan 4.420 nan 0.000 0.271 172 P C -0.200 177.105 177.300 0.008 0.000 1.238 172 P CA -0.059 63.048 63.100 0.010 0.000 0.794 172 P CB 0.495 32.203 31.700 0.013 0.000 0.959 173 A N 1.566 124.390 122.820 0.007 0.000 2.498 173 A HA 0.071 4.391 4.320 0.000 0.000 0.239 173 A C 0.778 178.367 177.584 0.007 0.000 1.068 173 A CA -0.047 51.994 52.037 0.006 0.000 0.766 173 A CB -1.072 17.931 19.000 0.006 0.000 1.003 173 A HN 0.751 nan 8.150 nan 0.000 0.497 174 N N 0.076 118.780 118.700 0.007 0.000 2.708 174 N HA -0.145 4.595 4.740 0.000 0.000 0.249 174 N C -0.535 174.980 175.510 0.009 0.000 1.097 174 N CA 1.599 54.654 53.050 0.007 0.000 0.710 174 N CB -1.535 36.956 38.487 0.007 0.000 1.032 174 N HN 0.761 nan 8.380 nan 0.000 0.551 175 T N 0.024 114.584 114.554 0.010 0.000 2.812 175 T HA 0.379 4.729 4.350 0.000 0.000 0.282 175 T C 0.459 175.167 174.700 0.013 0.000 0.990 175 T CA -0.408 61.700 62.100 0.013 0.000 0.960 175 T CB 2.548 71.425 68.868 0.015 0.000 0.948 175 T HN -0.094 nan 8.240 nan 0.000 0.438 176 T N 2.145 116.708 114.554 0.015 0.000 2.899 176 T HA 0.631 4.981 4.350 0.000 0.000 0.284 176 T C -0.541 174.172 174.700 0.022 0.000 1.004 176 T CA -0.434 61.676 62.100 0.017 0.000 1.043 176 T CB 1.267 70.146 68.868 0.018 0.000 1.013 176 T HN 0.417 nan 8.240 nan 0.000 0.518 177 V N 1.749 121.678 119.914 0.025 0.000 2.777 177 V HA 0.411 4.531 4.120 0.000 0.000 0.306 177 V C -0.855 175.263 176.094 0.039 0.000 1.112 177 V CA -0.803 61.516 62.300 0.032 0.000 0.917 177 V CB 2.080 33.920 31.823 0.029 0.000 1.018 177 V HN 0.946 nan 8.190 nan 0.000 0.426 178 E N 4.526 124.754 120.200 0.046 0.000 2.175 178 E HA 0.656 5.006 4.350 0.000 0.000 0.278 178 E C -1.588 175.051 176.600 0.064 0.000 0.969 178 E CA -0.471 55.962 56.400 0.055 0.000 0.796 178 E CB 1.873 31.606 29.700 0.054 0.000 1.104 178 E HN 0.469 nan 8.360 nan 0.000 0.395 179 V N 5.439 125.396 119.914 0.072 0.000 2.384 179 V HA 0.345 4.465 4.120 0.000 0.000 0.287 179 V C -0.292 175.841 176.094 0.065 0.000 1.020 179 V CA -0.743 61.600 62.300 0.072 0.000 0.850 179 V CB 1.316 33.187 31.823 0.080 0.000 0.987 179 V HN 0.586 nan 8.190 nan 0.000 0.436 180 I N 3.126 123.730 120.570 0.056 0.000 2.404 180 I HA 0.846 5.016 4.170 0.000 0.000 0.293 180 I C 0.492 176.587 176.117 -0.037 0.000 0.992 180 I CA -0.726 60.590 61.300 0.027 0.000 1.149 180 I CB 1.324 39.398 38.000 0.124 0.000 1.315 180 I HN 0.881 nan 8.210 nan 0.000 0.446 181 A N 5.516 128.178 122.820 -0.264 0.000 2.330 181 A HA 0.967 5.288 4.320 0.000 0.000 0.327 181 A C -0.980 176.431 177.584 -0.288 0.000 1.155 181 A CA -0.452 51.367 52.037 -0.362 0.000 0.803 181 A CB 0.958 19.585 19.000 -0.620 0.000 1.208 181 A HN 1.218 nan 8.150 nan 0.000 0.477 182 Y N -0.175 119.930 120.300 -0.324 0.000 2.581 182 Y HA 0.687 5.237 4.550 0.000 0.000 0.337 182 Y C -1.397 174.360 175.900 -0.239 0.000 1.108 182 Y CA -1.548 56.390 58.100 -0.270 0.000 1.033 182 Y CB 1.274 39.637 38.460 -0.161 0.000 1.318 182 Y HN 0.557 nan 8.280 nan 0.000 0.459 183 L N 3.771 124.948 121.223 -0.076 0.000 2.265 183 L HA 0.499 4.839 4.340 0.000 0.000 0.289 183 L C -0.628 176.233 176.870 -0.015 0.000 1.033 183 L CA -0.750 53.998 54.840 -0.154 0.000 0.814 183 L CB 0.884 42.796 42.059 -0.245 0.000 1.203 183 L HN 0.675 nan 8.230 nan 0.000 0.423 184 K N 4.922 125.301 120.400 -0.035 0.000 2.401 184 K HA 0.230 4.550 4.320 0.000 0.000 0.278 184 K C -0.431 176.172 176.600 0.005 0.000 1.018 184 K CA -0.241 56.042 56.287 -0.007 0.000 0.981 184 K CB 0.642 33.065 32.500 -0.128 0.000 0.933 184 K HN 0.456 nan 8.250 nan 0.000 0.477 185 K N 1.542 121.960 120.400 0.031 0.000 2.208 185 K HA 0.481 4.801 4.320 0.000 0.000 0.247 185 K C -0.978 175.660 176.600 0.065 0.000 0.953 185 K CA -0.805 55.506 56.287 0.040 0.000 0.837 185 K CB 2.280 34.801 32.500 0.035 0.000 1.131 185 K HN 0.259 nan 8.250 nan 0.000 0.431 186 V N 1.737 121.650 119.914 -0.001 0.000 2.789 186 V HA 0.325 4.445 4.120 0.000 0.000 0.311 186 V C -1.436 174.564 176.094 -0.157 0.000 1.073 186 V CA -0.825 61.447 62.300 -0.048 0.000 0.921 186 V CB 2.144 33.851 31.823 -0.192 0.000 1.009 186 V HN 0.861 nan 8.190 nan 0.000 0.426 187 N N 4.175 122.804 118.700 -0.119 0.000 2.564 187 N HA 0.425 5.165 4.740 0.000 0.000 0.248 187 N C -1.144 174.294 175.510 -0.121 0.000 0.986 187 N CA -0.324 52.665 53.050 -0.102 0.000 0.921 187 N CB 1.791 40.245 38.487 -0.055 0.000 1.136 187 N HN 0.576 nan 8.380 nan 0.000 0.509 188 V N 3.289 123.131 119.914 -0.120 0.000 2.350 188 V HA 0.574 4.694 4.120 0.000 0.000 0.276 188 V C -0.756 175.309 176.094 -0.049 0.000 1.028 188 V CA -0.241 62.023 62.300 -0.059 0.000 0.860 188 V CB 0.175 31.993 31.823 -0.009 0.000 0.990 188 V HN 0.567 nan 8.190 nan 0.000 0.453 189 K N 4.913 125.214 120.400 -0.165 0.000 2.340 189 K HA 0.960 5.280 4.320 0.000 0.000 0.244 189 K C -0.116 176.149 176.600 -0.558 0.000 0.973 189 K CA -0.442 55.614 56.287 -0.386 0.000 0.828 189 K CB 2.374 34.734 32.500 -0.234 0.000 1.226 189 K HN 1.056 nan 8.250 nan 0.000 0.437 190 G N 0.699 108.930 108.800 -0.948 0.000 2.349 190 G HA2 0.178 4.138 3.960 0.000 0.000 0.294 190 G HA3 0.178 4.138 3.960 0.000 0.000 0.294 190 G C -1.899 172.776 174.900 -0.376 0.000 1.380 190 G CA -0.795 43.958 45.100 -0.579 0.000 0.811 190 G HN 0.420 nan 8.290 nan 0.000 0.519 191 N N 0.216 118.897 118.700 -0.031 0.000 2.372 191 N HA 0.600 5.340 4.740 0.000 0.000 0.285 191 N C 0.166 175.690 175.510 0.024 0.000 1.008 191 N CA -0.346 52.707 53.050 0.006 0.000 0.880 191 N CB 2.099 40.559 38.487 -0.045 0.000 1.239 191 N HN 0.859 nan 8.380 nan 0.000 0.484 192 V N -0.450 119.395 119.914 -0.115 0.000 2.837 192 V HA 0.664 4.784 4.120 0.000 0.000 0.310 192 V C 0.068 175.957 176.094 -0.342 0.000 1.059 192 V CA -0.803 61.282 62.300 -0.358 0.000 1.004 192 V CB 1.456 32.767 31.823 -0.853 0.000 1.045 192 V HN 0.604 nan 8.190 nan 0.000 0.465 193 K N 3.205 123.409 120.400 -0.327 0.000 2.292 193 K HA 0.607 4.927 4.320 0.000 0.000 0.257 193 K C -1.490 174.880 176.600 -0.384 0.000 0.940 193 K CA -0.832 55.275 56.287 -0.301 0.000 0.811 193 K CB 1.846 34.235 32.500 -0.185 0.000 1.120 193 K HN 0.475 nan 8.250 nan 0.000 0.428 194 L N 3.888 124.813 121.223 -0.496 0.000 2.281 194 L HA 0.362 4.702 4.340 0.000 0.000 0.285 194 L C 0.297 176.894 176.870 -0.455 0.000 1.074 194 L CA -0.673 53.728 54.840 -0.731 0.000 0.817 194 L CB 0.420 41.660 42.059 -1.365 0.000 1.168 194 L HN 0.691 nan 8.230 nan 0.000 0.434 195 V N 0.004 119.839 119.914 -0.133 0.000 3.141 195 V HA 1.141 5.261 4.120 0.000 0.000 0.312 195 V C -0.018 176.235 176.094 0.264 0.000 1.157 195 V CA -0.275 62.062 62.300 0.062 0.000 1.041 195 V CB 1.875 33.700 31.823 0.004 0.000 1.071 195 V HN 0.969 nan 8.190 nan 0.000 0.441 196 G N 1.368 110.263 108.800 0.158 0.000 2.320 196 G HA2 0.515 4.475 3.960 0.000 0.000 0.297 196 G HA3 0.515 4.475 3.960 0.000 0.000 0.297 196 G C -2.100 172.834 174.900 0.057 0.000 1.344 196 G CA -0.747 44.416 45.100 0.104 0.000 0.851 196 G HN 0.970 nan 8.290 nan 0.000 0.567 197 Q N 0.137 119.954 119.800 0.029 0.000 2.401 197 Q HA 0.558 4.898 4.340 0.000 0.000 0.260 197 Q C -0.200 175.821 176.000 0.035 0.000 1.034 197 Q CA -0.637 55.187 55.803 0.034 0.000 0.737 197 Q CB 2.377 31.140 28.738 0.041 0.000 1.227 197 Q HN 0.486 nan 8.270 nan 0.000 0.488 198 V N 2.054 121.988 119.914 0.033 0.000 2.614 198 V HA 0.434 4.554 4.120 0.000 0.000 0.291 198 V C 0.415 176.566 176.094 0.096 0.000 1.049 198 V CA -0.108 62.218 62.300 0.043 0.000 1.038 198 V CB 0.875 32.702 31.823 0.007 0.000 0.980 198 V HN 0.876 nan 8.190 nan 0.000 0.481 199 S N 2.890 118.685 115.700 0.158 0.000 2.715 199 S HA 1.003 5.473 4.470 0.000 0.000 0.307 199 S C -0.012 174.767 174.600 0.299 0.000 1.119 199 S CA -0.038 58.280 58.200 0.197 0.000 0.937 199 S CB 1.961 65.272 63.200 0.184 0.000 1.150 199 S HN 2.178 nan 8.310 nan 0.000 0.521 200 G N 0.250 109.215 108.800 0.275 0.000 2.631 200 G HA2 0.246 4.206 3.960 0.000 0.000 0.504 200 G HA3 0.246 4.206 3.960 0.000 0.000 0.504 200 G C -0.613 174.482 174.900 0.326 0.000 1.306 200 G CA -0.356 44.907 45.100 0.271 0.000 0.897 200 G HN 1.536 nan 8.290 nan 0.000 0.520 201 S N -0.783 114.924 115.700 0.013 0.000 2.627 201 S HA 0.701 5.171 4.470 0.000 0.000 0.283 201 S C -0.567 173.545 174.600 -0.813 0.000 1.127 201 S CA -0.312 57.812 58.200 -0.127 0.000 0.863 201 S CB 2.269 65.495 63.200 0.044 0.000 1.121 201 S HN 0.953 nan 8.310 nan 0.000 0.479 202 E N 0.470 120.185 120.200 -0.809 0.000 2.195 202 E HA 0.575 4.925 4.350 0.000 0.000 0.271 202 E C -1.738 174.485 176.600 -0.628 0.000 0.923 202 E CA -0.881 54.952 56.400 -0.944 0.000 0.790 202 E CB 1.036 30.285 29.700 -0.751 0.000 1.155 202 E HN 0.642 nan 8.360 nan 0.000 0.402 203 W N 2.940 123.908 121.300 -0.552 0.000 2.785 203 W HA 0.824 5.484 4.660 0.000 0.000 0.333 203 W C -0.305 175.731 176.519 -0.805 0.000 1.062 203 W CA -0.623 56.317 57.345 -0.675 0.000 1.233 203 W CB 1.007 30.205 29.460 -0.436 0.000 1.413 203 W HN 0.611 nan 8.180 nan 0.000 0.489 204 G N 0.638 108.704 108.800 -1.225 0.000 3.000 204 G HA2 0.583 4.543 3.960 0.000 0.000 0.170 204 G HA3 0.583 4.543 3.960 0.000 0.000 0.170 204 G C -1.447 173.181 174.900 -0.454 0.000 1.160 204 G CA -0.624 44.028 45.100 -0.747 0.000 0.945 204 G HN 0.814 nan 8.290 nan 0.000 0.593 205 E N -1.147 119.046 120.200 -0.011 0.000 2.422 205 E HA 0.382 4.732 4.350 0.000 0.000 0.289 205 E C -1.849 174.848 176.600 0.161 0.000 0.985 205 E CA -0.621 55.839 56.400 0.100 0.000 0.812 205 E CB 1.865 31.577 29.700 0.021 0.000 1.226 205 E HN 0.324 nan 8.360 nan 0.000 0.419 206 I N 4.746 125.345 120.570 0.049 0.000 2.276 206 I HA 0.303 4.473 4.170 0.000 0.000 0.290 206 I C -1.925 174.149 176.117 -0.070 0.000 1.109 206 I CA -1.780 59.449 61.300 -0.119 0.000 1.229 206 I CB -0.171 37.539 38.000 -0.483 0.000 1.452 206 I HN 0.420 nan 8.210 nan 0.000 0.497 207 P HA 0.057 nan 4.420 nan 0.000 0.267 207 P C 0.115 177.475 177.300 0.100 0.000 1.200 207 P CA 0.009 63.137 63.100 0.046 0.000 0.772 207 P CB 0.399 32.128 31.700 0.047 0.000 0.855 208 S N 2.573 118.349 115.700 0.127 0.000 2.481 208 S HA 0.107 4.577 4.470 0.000 0.000 0.282 208 S C -0.228 174.508 174.600 0.226 0.000 1.243 208 S CA -0.404 57.910 58.200 0.190 0.000 1.078 208 S CB -0.562 62.725 63.200 0.145 0.000 0.916 208 S HN 0.481 nan 8.310 nan 0.000 0.495 209 Y N 3.337 123.698 120.300 0.101 0.000 2.432 209 Y HA 0.511 5.061 4.550 0.000 0.000 0.322 209 Y C 1.842 177.702 175.900 -0.066 0.000 1.246 209 Y CA -0.686 57.408 58.100 -0.010 0.000 1.268 209 Y CB 0.482 38.895 38.460 -0.078 0.000 1.276 209 Y HN 0.778 nan 8.280 nan 0.000 0.499 210 L N 1.917 122.693 121.223 -0.746 0.000 3.440 210 L HA -0.453 3.887 4.340 0.000 0.000 0.206 210 L C 1.943 178.643 176.870 -0.283 0.000 3.619 210 L CA 3.679 58.144 54.840 -0.625 0.000 1.200 210 L CB -2.276 39.222 42.059 -0.935 0.000 2.889 210 L HN 1.019 nan 8.230 nan 0.000 0.525 211 A N -2.133 120.513 122.820 -0.291 0.000 2.132 211 A HA 0.478 4.798 4.320 0.000 0.000 0.213 211 A C 1.014 178.770 177.584 0.287 0.000 1.154 211 A CA 0.341 52.376 52.037 -0.003 0.000 0.753 211 A CB -0.310 18.657 19.000 -0.056 0.000 0.826 211 A HN 0.904 nan 8.150 nan 0.000 0.469 212 F N 1.277 121.195 119.950 -0.052 0.000 2.443 212 F HA 0.357 4.884 4.527 -0.000 0.000 0.353 212 F C -1.974 173.910 175.800 0.139 0.000 1.101 212 F CA -3.068 54.969 58.000 0.062 0.000 1.226 212 F CB 0.313 39.373 39.000 0.100 0.000 1.140 212 F HN 0.064 nan 8.300 nan 0.000 0.557 213 P HA 0.144 nan 4.420 nan 0.000 0.282 213 P C -0.072 177.397 177.300 0.282 0.000 1.249 213 P CA -0.683 62.562 63.100 0.243 0.000 0.806 213 P CB 1.045 32.849 31.700 0.173 0.000 0.984 214 R N 1.999 122.606 120.500 0.178 0.000 2.734 214 R HA 0.076 4.416 4.340 0.000 0.000 0.266 214 R C -0.602 175.759 176.300 0.101 0.000 1.044 214 R CA 0.723 56.893 56.100 0.116 0.000 1.128 214 R CB -0.238 30.110 30.300 0.080 0.000 1.010 214 R HN 0.485 nan 8.270 nan 0.000 0.461 215 D N 1.951 122.363 120.400 0.021 0.000 2.328 215 D HA 0.224 4.864 4.640 0.000 0.000 0.243 215 D C -0.725 175.604 176.300 0.048 0.000 1.324 215 D CA -0.249 53.762 54.000 0.018 0.000 0.966 215 D CB 0.835 41.565 40.800 -0.117 0.000 1.324 215 D HN 0.692 nan 8.370 nan 0.000 0.549 216 G N 2.532 111.363 108.800 0.051 0.000 2.313 216 G HA2 0.357 4.317 3.960 0.000 0.000 0.250 216 G HA3 0.357 4.317 3.960 0.000 0.000 0.250 216 G C -0.285 174.673 174.900 0.096 0.000 1.281 216 G CA 0.171 45.289 45.100 0.029 0.000 0.917 216 G HN 0.445 nan 8.290 nan 0.000 0.501 217 Y N 0.110 120.427 120.300 0.028 0.000 2.570 217 Y HA 0.844 5.394 4.550 0.000 0.000 0.345 217 Y C -0.423 175.508 175.900 0.053 0.000 1.014 217 Y CA -1.739 56.392 58.100 0.053 0.000 1.063 217 Y CB 2.281 40.788 38.460 0.079 0.000 1.272 217 Y HN 0.355 nan 8.280 nan 0.000 0.477 218 K N 3.810 124.363 120.400 0.254 0.000 2.690 218 K HA 0.245 4.565 4.320 0.000 0.000 0.264 218 K C -2.290 174.450 176.600 0.233 0.000 1.040 218 K CA -0.382 55.978 56.287 0.123 0.000 0.946 218 K CB 0.974 33.513 32.500 0.065 0.000 1.268 218 K HN 0.765 nan 8.250 nan 0.000 0.473 219 F N 0.704 120.850 119.950 0.326 0.000 2.480 219 F HA 0.620 5.147 4.527 0.000 0.000 0.329 219 F C 0.358 176.294 175.800 0.228 0.000 1.091 219 F CA -0.994 57.150 58.000 0.239 0.000 0.972 219 F CB 1.034 40.161 39.000 0.213 0.000 1.150 219 F HN 0.251 nan 8.300 nan 0.000 0.467 220 S N 2.810 118.789 115.700 0.465 0.000 2.669 220 S HA 0.400 4.870 4.470 0.000 0.000 0.270 220 S C 0.465 175.351 174.600 0.477 0.000 1.225 220 S CA -0.610 57.830 58.200 0.400 0.000 0.991 220 S CB 1.466 64.816 63.200 0.251 0.000 0.987 220 S HN 0.764 nan 8.310 nan 0.000 0.552 221 L N 1.490 122.951 121.223 0.397 0.000 2.249 221 L HA 0.185 4.525 4.340 0.000 0.000 0.207 221 L C 2.688 179.648 176.870 0.150 0.000 1.090 221 L CA 1.307 56.301 54.840 0.257 0.000 0.802 221 L CB -1.582 40.579 42.059 0.171 0.000 0.947 221 L HN 0.914 nan 8.230 nan 0.000 0.453 222 S N 0.167 115.959 115.700 0.153 0.000 2.381 222 S HA -0.291 4.179 4.470 0.000 0.000 0.230 222 S C 1.498 176.153 174.600 0.093 0.000 1.052 222 S CA 1.717 59.982 58.200 0.109 0.000 1.068 222 S CB -0.714 62.552 63.200 0.110 0.000 0.918 222 S HN 0.721 nan 8.310 nan 0.000 0.448 223 D N -0.027 120.445 120.400 0.119 0.000 2.413 223 D HA 0.298 4.938 4.640 0.000 0.000 0.237 223 D C 1.010 177.342 176.300 0.054 0.000 1.171 223 D CA 0.698 54.754 54.000 0.093 0.000 0.839 223 D CB -0.636 40.239 40.800 0.126 0.000 0.950 223 D HN 0.580 nan 8.370 nan 0.000 0.499 224 T N -3.417 111.155 114.554 0.030 0.000 3.091 224 T HA 0.346 4.696 4.350 0.000 0.000 0.277 224 T C 1.429 176.117 174.700 -0.020 0.000 0.996 224 T CA 0.642 62.729 62.100 -0.021 0.000 0.897 224 T CB 0.374 69.204 68.868 -0.062 0.000 1.109 224 T HN 0.527 nan 8.240 nan 0.000 0.534 225 V N -1.778 118.136 119.914 -0.001 0.000 4.197 225 V HA 0.580 4.700 4.120 0.000 0.000 0.176 225 V C -0.550 175.544 176.094 -0.000 0.000 1.208 225 V CA -0.450 61.846 62.300 -0.006 0.000 1.306 225 V CB -0.119 31.702 31.823 -0.003 0.000 1.585 225 V HN 0.328 nan 8.190 nan 0.000 0.552 226 N N -1.189 117.517 118.700 0.010 0.000 4.711 226 N HA 0.411 5.151 4.740 0.000 0.000 0.175 226 N C 0.107 175.628 175.510 0.017 0.000 1.031 226 N CA 0.231 53.287 53.050 0.011 0.000 1.143 226 N CB 1.629 40.118 38.487 0.004 0.000 1.585 226 N HN 0.456 nan 8.380 nan 0.000 0.817 227 K N -0.039 120.374 120.400 0.021 0.000 2.281 227 K HA -0.136 4.184 4.320 0.000 0.000 0.203 227 K C 1.873 178.485 176.600 0.020 0.000 1.046 227 K CA 2.260 58.562 56.287 0.024 0.000 0.938 227 K CB -0.805 31.710 32.500 0.025 0.000 0.737 227 K HN 0.621 nan 8.250 nan 0.000 0.458 228 S N 1.261 116.970 115.700 0.015 0.000 2.345 228 S HA -0.161 4.309 4.470 0.000 0.000 0.219 228 S C 1.698 176.305 174.600 0.011 0.000 1.031 228 S CA 1.134 59.341 58.200 0.012 0.000 0.984 228 S CB -0.230 62.974 63.200 0.008 0.000 0.874 228 S HN 0.575 nan 8.310 nan 0.000 0.451 229 D N 2.485 122.891 120.400 0.009 0.000 2.182 229 D HA 0.051 4.691 4.640 0.000 0.000 0.201 229 D C 1.209 177.518 176.300 0.014 0.000 0.986 229 D CA 1.213 55.217 54.000 0.008 0.000 0.847 229 D CB -1.190 39.612 40.800 0.004 0.000 0.942 229 D HN 0.593 nan 8.370 nan 0.000 0.467 230 L N 0.300 121.536 121.223 0.020 0.000 2.467 230 L HA 0.510 4.850 4.340 0.000 0.000 0.270 230 L C 1.037 177.923 176.870 0.027 0.000 1.205 230 L CA 0.202 55.059 54.840 0.028 0.000 0.828 230 L CB -1.191 40.889 42.059 0.036 0.000 1.101 230 L HN 0.299 nan 8.230 nan 0.000 0.479 231 N N 0.748 119.466 118.700 0.031 0.000 2.447 231 N HA 0.562 5.302 4.740 0.000 0.000 0.271 231 N C 0.131 175.660 175.510 0.031 0.000 1.226 231 N CA -0.061 53.007 53.050 0.029 0.000 0.980 231 N CB 0.363 38.868 38.487 0.031 0.000 1.206 231 N HN 0.993 nan 8.380 nan 0.000 0.558 232 E N -0.047 120.170 120.200 0.029 0.000 2.366 232 E HA 0.263 4.613 4.350 0.000 0.000 0.266 232 E C 0.135 176.755 176.600 0.034 0.000 1.051 232 E CA 1.172 57.590 56.400 0.029 0.000 0.884 232 E CB 0.745 30.460 29.700 0.025 0.000 1.006 232 E HN 0.876 nan 8.360 nan 0.000 0.417 233 D N 1.610 122.032 120.400 0.036 0.000 2.384 233 D HA -0.205 4.435 4.640 0.000 0.000 0.170 233 D C 0.828 177.159 176.300 0.051 0.000 1.010 233 D CA 2.004 56.029 54.000 0.042 0.000 1.035 233 D CB -1.390 39.435 40.800 0.042 0.000 1.093 233 D HN 0.939 nan 8.370 nan 0.000 0.476 234 G N -0.807 108.024 108.800 0.052 0.000 2.194 234 G HA2 -0.137 3.823 3.960 0.000 0.000 0.236 234 G HA3 -0.137 3.823 3.960 0.000 0.000 0.236 234 G C 0.520 175.463 174.900 0.071 0.000 0.987 234 G CA 1.323 46.460 45.100 0.061 0.000 0.635 234 G HN 1.550 nan 8.290 nan 0.000 0.520 235 T N -1.352 113.242 114.554 0.068 0.000 2.770 235 T HA 0.701 5.051 4.350 0.000 0.000 0.281 235 T C 0.079 174.813 174.700 0.056 0.000 0.981 235 T CA 0.158 62.301 62.100 0.072 0.000 0.955 235 T CB 2.181 71.092 68.868 0.071 0.000 1.060 235 T HN 1.509 nan 8.240 nan 0.000 0.531 236 I N 0.479 121.079 120.570 0.049 0.000 2.533 236 I HA 0.432 4.602 4.170 0.000 0.000 0.290 236 I C -1.144 174.988 176.117 0.025 0.000 1.056 236 I CA -1.021 60.299 61.300 0.033 0.000 1.057 236 I CB 1.782 39.800 38.000 0.029 0.000 1.240 236 I HN 0.599 nan 8.210 nan 0.000 0.423 237 N N 8.221 126.933 118.700 0.020 0.000 2.483 237 N HA 0.302 5.042 4.740 0.000 0.000 0.264 237 N C -0.434 175.083 175.510 0.011 0.000 1.197 237 N CA 0.167 53.228 53.050 0.018 0.000 0.927 237 N CB 0.894 39.388 38.487 0.012 0.000 1.065 237 N HN 0.660 nan 8.380 nan 0.000 0.461 238 I N -0.600 119.983 120.570 0.021 0.000 2.785 238 I HA 0.561 4.731 4.170 0.000 0.000 0.302 238 I C -0.852 175.263 176.117 -0.002 0.000 1.069 238 I CA -0.914 60.394 61.300 0.012 0.000 1.045 238 I CB 2.145 40.160 38.000 0.025 0.000 1.236 238 I HN 0.430 nan 8.210 nan 0.000 0.429 239 N N 2.904 121.579 118.700 -0.042 0.000 2.249 239 N HA 0.686 5.426 4.740 0.000 0.000 0.296 239 N C -0.750 174.681 175.510 -0.132 0.000 1.051 239 N CA -0.336 52.657 53.050 -0.095 0.000 0.815 239 N CB 2.359 40.796 38.487 -0.083 0.000 1.487 239 N HN 0.989 nan 8.380 nan 0.000 0.475 240 G N 0.811 109.476 108.800 -0.225 0.000 3.108 240 G HA2 0.651 4.611 3.960 0.000 0.000 0.268 240 G HA3 0.651 4.611 3.960 0.000 0.000 0.268 240 G C -1.092 173.665 174.900 -0.238 0.000 1.361 240 G CA -0.674 44.291 45.100 -0.225 0.000 1.047 240 G HN 0.547 nan 8.290 nan 0.000 0.540 241 K N -1.588 118.691 120.400 -0.202 0.000 2.443 241 K HA 0.728 5.048 4.320 0.000 0.000 0.251 241 K C -0.667 175.826 176.600 -0.177 0.000 0.972 241 K CA -0.644 55.531 56.287 -0.188 0.000 0.833 241 K CB 2.692 35.120 32.500 -0.120 0.000 1.317 241 K HN 0.906 nan 8.250 nan 0.000 0.441 242 G N 1.129 109.823 108.800 -0.177 0.000 2.691 242 G HA2 0.326 4.286 3.960 0.000 0.000 0.298 242 G HA3 0.326 4.286 3.960 0.000 0.000 0.298 242 G C -1.925 172.961 174.900 -0.023 0.000 1.471 242 G CA -0.742 44.298 45.100 -0.100 0.000 0.912 242 G HN 0.621 nan 8.290 nan 0.000 0.553 243 N N -0.961 117.832 118.700 0.154 0.000 2.545 243 N HA 0.850 5.590 4.740 0.000 0.000 0.289 243 N C -0.735 174.995 175.510 0.367 0.000 1.279 243 N CA -1.043 52.103 53.050 0.159 0.000 0.824 243 N CB 1.636 40.139 38.487 0.026 0.000 1.395 243 N HN 0.903 nan 8.380 nan 0.000 0.526 244 Y N -4.130 116.244 120.300 0.124 0.000 2.670 244 Y HA 0.785 5.335 4.550 0.000 0.000 0.334 244 Y C -1.094 174.867 175.900 0.101 0.000 1.185 244 Y CA -1.237 56.955 58.100 0.153 0.000 1.053 244 Y CB 1.497 40.131 38.460 0.289 0.000 1.298 244 Y HN 0.672 nan 8.280 nan 0.000 0.459 245 S N 1.298 117.103 115.700 0.177 0.000 2.545 245 S HA 0.776 5.246 4.470 0.000 0.000 0.259 245 S C -1.616 173.056 174.600 0.119 0.000 1.092 245 S CA 0.098 58.331 58.200 0.054 0.000 1.054 245 S CB 0.223 63.422 63.200 -0.002 0.000 1.146 245 S HN 1.460 nan 8.310 nan 0.000 0.447 246 A N 3.174 126.072 122.820 0.130 0.000 2.356 246 A HA 0.920 5.240 4.320 0.000 0.000 0.323 246 A C -0.784 176.813 177.584 0.022 0.000 1.119 246 A CA -0.809 51.288 52.037 0.100 0.000 0.790 246 A CB 1.970 21.058 19.000 0.145 0.000 1.273 246 A HN 1.344 nan 8.150 nan 0.000 0.452 247 V N 3.442 123.367 119.914 0.017 0.000 2.483 247 V HA 0.748 4.868 4.120 0.000 0.000 0.297 247 V C -0.705 175.394 176.094 0.008 0.000 1.027 247 V CA -0.313 61.982 62.300 -0.009 0.000 0.855 247 V CB 1.069 32.896 31.823 0.007 0.000 0.995 247 V HN 0.951 nan 8.190 nan 0.000 0.424 248 M N 4.587 124.173 119.600 -0.024 0.000 2.575 248 M HA 0.548 5.028 4.480 0.000 0.000 0.284 248 M C 0.272 176.623 176.300 0.085 0.000 1.253 248 M CA -0.553 54.777 55.300 0.050 0.000 0.861 248 M CB 2.313 34.962 32.600 0.081 0.000 1.733 248 M HN 0.670 nan 8.290 nan 0.000 0.462 249 G N 0.831 109.735 108.800 0.174 0.000 2.442 249 G HA2 0.359 4.319 3.960 0.000 0.000 0.249 249 G HA3 0.359 4.319 3.960 0.000 0.000 0.249 249 G C -0.650 174.407 174.900 0.262 0.000 1.263 249 G CA -0.178 45.021 45.100 0.165 0.000 0.846 249 G HN 0.850 nan 8.290 nan 0.000 0.555 250 D N 0.202 120.722 120.400 0.200 0.000 2.574 250 D HA 0.169 4.809 4.640 0.000 0.000 0.210 250 D C 0.014 176.372 176.300 0.098 0.000 1.277 250 D CA -0.521 53.632 54.000 0.256 0.000 1.121 250 D CB 0.097 41.133 40.800 0.392 0.000 1.192 250 D HN 0.409 nan 8.370 nan 0.000 0.602 251 E N -0.299 119.921 120.200 0.033 0.000 2.398 251 E HA 0.270 4.620 4.350 0.000 0.000 0.263 251 E C -0.482 176.056 176.600 -0.104 0.000 1.046 251 E CA -0.374 56.019 56.400 -0.011 0.000 0.908 251 E CB 1.091 30.768 29.700 -0.039 0.000 0.963 251 E HN 0.219 nan 8.360 nan 0.000 0.431 252 L N 3.438 124.596 121.223 -0.108 0.000 2.281 252 L HA 0.267 4.607 4.340 0.000 0.000 0.285 252 L C -1.098 175.584 176.870 -0.314 0.000 1.074 252 L CA -0.080 54.586 54.840 -0.290 0.000 0.817 252 L CB 0.442 42.224 42.059 -0.461 0.000 1.168 252 L HN 0.384 nan 8.230 nan 0.000 0.434 253 I N 5.101 125.361 120.570 -0.516 0.000 2.441 253 I HA 0.407 4.577 4.170 0.000 0.000 0.295 253 I C -0.599 175.222 176.117 -0.493 0.000 0.994 253 I CA -0.335 60.629 61.300 -0.560 0.000 1.144 253 I CB 2.031 39.490 38.000 -0.902 0.000 1.314 253 I HN 0.175 nan 8.210 nan 0.000 0.445 254 V N 6.207 125.987 119.914 -0.223 0.000 2.378 254 V HA 0.413 4.533 4.120 0.000 0.000 0.288 254 V C -0.144 175.972 176.094 0.036 0.000 1.016 254 V CA -0.868 61.374 62.300 -0.098 0.000 0.840 254 V CB 1.492 33.292 31.823 -0.039 0.000 0.994 254 V HN 0.557 nan 8.190 nan 0.000 0.431 255 K N 3.321 123.759 120.400 0.064 0.000 2.265 255 K HA 0.682 5.002 4.320 0.000 0.000 0.267 255 K C -1.045 175.629 176.600 0.124 0.000 0.994 255 K CA -0.415 55.951 56.287 0.133 0.000 0.860 255 K CB 2.114 34.726 32.500 0.187 0.000 1.099 255 K HN 0.488 nan 8.250 nan 0.000 0.448 256 V N 4.282 124.285 119.914 0.148 0.000 2.495 256 V HA 0.546 4.666 4.120 0.000 0.000 0.298 256 V C -1.222 174.930 176.094 0.097 0.000 1.031 256 V CA -0.778 61.589 62.300 0.111 0.000 0.871 256 V CB 1.600 33.481 31.823 0.097 0.000 0.988 256 V HN 0.802 nan 8.190 nan 0.000 0.432 257 R N 5.156 125.699 120.500 0.072 0.000 2.480 257 R HA 0.450 4.790 4.340 0.000 0.000 0.306 257 R C -0.707 175.621 176.300 0.047 0.000 0.958 257 R CA -0.595 55.540 56.100 0.057 0.000 0.861 257 R CB 1.186 31.516 30.300 0.051 0.000 1.171 257 R HN 0.865 nan 8.270 nan 0.000 0.445 258 N N 5.685 124.410 118.700 0.042 0.000 2.408 258 N HA 0.058 4.798 4.740 0.000 0.000 0.257 258 N C 0.494 176.020 175.510 0.028 0.000 1.064 258 N CA -0.048 53.022 53.050 0.034 0.000 0.952 258 N CB 1.000 39.507 38.487 0.033 0.000 1.093 258 N HN 0.758 nan 8.380 nan 0.000 0.490 259 L N 3.184 124.422 121.223 0.025 0.000 2.478 259 L HA -0.012 4.328 4.340 0.000 0.000 0.223 259 L C 1.403 178.284 176.870 0.017 0.000 1.140 259 L CA 0.488 55.341 54.840 0.021 0.000 0.842 259 L CB -0.228 41.844 42.059 0.021 0.000 0.953 259 L HN 0.591 nan 8.230 nan 0.000 0.452 260 N N -0.353 118.357 118.700 0.017 0.000 2.148 260 N HA -0.132 4.608 4.740 0.000 0.000 0.186 260 N C 1.733 177.251 175.510 0.014 0.000 1.031 260 N CA 1.673 54.731 53.050 0.014 0.000 0.848 260 N CB -0.024 38.471 38.487 0.013 0.000 1.005 260 N HN 0.275 nan 8.380 nan 0.000 0.427 261 T N -2.563 112.000 114.554 0.015 0.000 3.057 261 T HA 0.197 4.547 4.350 0.000 0.000 0.254 261 T C 0.474 175.183 174.700 0.015 0.000 1.094 261 T CA 0.277 62.385 62.100 0.014 0.000 1.088 261 T CB -0.150 68.727 68.868 0.015 0.000 0.934 261 T HN 0.185 nan 8.240 nan 0.000 0.497 262 N N 0.657 119.368 118.700 0.018 0.000 2.778 262 N HA -0.184 4.556 4.740 0.000 0.000 0.249 262 N C -0.328 175.194 175.510 0.020 0.000 1.069 262 N CA 0.749 53.810 53.050 0.019 0.000 0.831 262 N CB -1.854 36.641 38.487 0.014 0.000 1.142 262 N HN 0.570 nan 8.380 nan 0.000 0.573 263 N N 0.426 119.139 118.700 0.021 0.000 2.492 263 N HA 0.290 5.030 4.740 0.000 0.000 0.260 263 N C -0.921 174.607 175.510 0.030 0.000 1.215 263 N CA 0.023 53.086 53.050 0.022 0.000 0.923 263 N CB 0.710 39.209 38.487 0.020 0.000 1.092 263 N HN 0.048 nan 8.380 nan 0.000 0.448 264 V N 3.255 123.186 119.914 0.028 0.000 2.448 264 V HA 0.384 4.504 4.120 0.000 0.000 0.295 264 V C -0.190 175.921 176.094 0.029 0.000 1.025 264 V CA -0.852 61.471 62.300 0.040 0.000 0.859 264 V CB 1.403 33.250 31.823 0.040 0.000 0.988 264 V HN 0.594 nan 8.190 nan 0.000 0.431 265 Q N 2.797 122.625 119.800 0.047 0.000 2.306 265 Q HA 0.560 4.900 4.340 0.000 0.000 0.265 265 Q C -0.590 175.394 176.000 -0.027 0.000 1.022 265 Q CA -0.429 55.366 55.803 -0.013 0.000 0.853 265 Q CB 3.002 31.756 28.738 0.026 0.000 1.327 265 Q HN 0.915 nan 8.270 nan 0.000 0.449 266 E N 1.462 121.532 120.200 -0.216 0.000 2.238 266 E HA 0.533 4.883 4.350 0.000 0.000 0.267 266 E C -1.503 174.843 176.600 -0.423 0.000 0.887 266 E CA -0.441 55.865 56.400 -0.157 0.000 0.769 266 E CB 1.193 30.837 29.700 -0.094 0.000 1.187 266 E HN 0.456 nan 8.360 nan 0.000 0.416 267 Y N 1.100 121.364 120.300 -0.061 0.000 2.504 267 Y HA 0.344 4.894 4.550 0.000 0.000 0.344 267 Y C -0.700 175.141 175.900 -0.099 0.000 1.023 267 Y CA -0.870 57.193 58.100 -0.062 0.000 1.020 267 Y CB 2.214 40.646 38.460 -0.047 0.000 1.282 267 Y HN 0.262 nan 8.280 nan 0.000 0.454 268 V N 4.686 124.647 119.914 0.078 0.000 2.407 268 V HA 0.304 4.424 4.120 0.000 0.000 0.278 268 V C -0.459 175.668 176.094 0.055 0.000 1.037 268 V CA -0.598 61.710 62.300 0.013 0.000 0.900 268 V CB 1.139 32.962 31.823 0.000 0.000 0.983 268 V HN 0.457 nan 8.190 nan 0.000 0.459 269 I N 8.599 129.184 120.570 0.024 0.000 2.291 269 I HA 0.369 4.539 4.170 0.000 0.000 0.292 269 I C -2.080 174.141 176.117 0.173 0.000 1.064 269 I CA -2.405 58.937 61.300 0.069 0.000 1.269 269 I CB 1.028 39.035 38.000 0.012 0.000 1.418 269 I HN 0.455 nan 8.210 nan 0.000 0.485 270 P HA 0.162 nan 4.420 nan 0.000 0.272 270 P C -0.247 177.120 177.300 0.111 0.000 1.230 270 P CA -0.354 62.815 63.100 0.116 0.000 0.788 270 P CB 0.500 32.232 31.700 0.053 0.000 0.949 271 V N 1.659 121.555 119.914 -0.029 0.000 2.963 271 V HA 0.108 4.228 4.120 0.000 0.000 0.306 271 V C 0.704 176.712 176.094 -0.143 0.000 1.077 271 V CA 0.639 62.784 62.300 -0.259 0.000 1.124 271 V CB 0.464 32.132 31.823 -0.258 0.000 0.987 271 V HN 0.602 nan 8.190 nan 0.000 0.487 281 N N 0.547 119.229 118.700 -0.030 0.000 2.714 281 N HA -0.183 4.557 4.740 0.000 0.000 0.250 281 N C -0.877 174.597 175.510 -0.060 0.000 1.117 281 N CA 1.166 54.192 53.050 -0.041 0.000 0.719 281 N CB -1.175 37.294 38.487 -0.030 0.000 1.081 281 N HN 0.655 nan 8.380 nan 0.000 0.557 282 I N 0.198 120.736 120.570 -0.054 0.000 2.439 282 I HA 0.259 4.429 4.170 0.000 0.000 0.283 282 I C -0.354 175.729 176.117 -0.055 0.000 1.023 282 I CA -0.855 60.414 61.300 -0.052 0.000 1.100 282 I CB 1.698 39.682 38.000 -0.026 0.000 1.238 282 I HN -0.256 nan 8.210 nan 0.000 0.445 283 V N 5.980 125.856 119.914 -0.062 0.000 2.350 283 V HA 0.360 4.481 4.120 0.000 0.000 0.276 283 V C 0.102 176.157 176.094 -0.066 0.000 1.028 283 V CA -0.728 61.516 62.300 -0.093 0.000 0.860 283 V CB 1.201 32.980 31.823 -0.074 0.000 0.990 283 V HN 0.526 nan 8.190 nan 0.000 0.453 284 K N 4.396 124.722 120.400 -0.124 0.000 2.130 284 K HA 0.529 4.849 4.320 0.000 0.000 0.268 284 K C -1.357 175.145 176.600 -0.164 0.000 0.983 284 K CA -0.255 56.012 56.287 -0.034 0.000 0.893 284 K CB 0.805 33.297 32.500 -0.013 0.000 1.066 284 K HN 0.508 nan 8.250 nan 0.000 0.450 285 Y N 1.588 121.910 120.300 0.037 0.000 2.487 285 Y HA 0.464 5.014 4.550 0.000 0.000 0.337 285 Y C 0.741 176.650 175.900 0.015 0.000 1.076 285 Y CA -0.839 57.279 58.100 0.030 0.000 1.115 285 Y CB 1.538 40.022 38.460 0.040 0.000 1.235 285 Y HN 0.397 nan 8.280 nan 0.000 0.468 286 R N 0.403 120.994 120.500 0.152 0.000 2.738 286 R HA 0.211 4.551 4.340 0.000 0.000 0.268 286 R C -0.345 176.000 176.300 0.074 0.000 1.062 286 R CA -0.199 55.948 56.100 0.078 0.000 1.158 286 R CB 0.698 31.030 30.300 0.054 0.000 1.046 286 R HN 0.505 nan 8.270 nan 0.000 0.493 287 S N 2.011 117.733 115.700 0.036 0.000 2.422 287 S HA 0.322 4.792 4.470 0.000 0.000 0.298 287 S C -0.807 173.794 174.600 0.001 0.000 1.118 287 S CA -0.690 57.518 58.200 0.015 0.000 1.083 287 S CB 0.268 63.470 63.200 0.002 0.000 0.971 287 S HN 0.205 nan 8.310 nan 0.000 0.478 288 L N 3.422 124.637 121.223 -0.014 0.000 2.334 288 L HA 0.607 4.947 4.340 0.000 0.000 0.270 288 L C 0.274 177.109 176.870 -0.058 0.000 1.018 288 L CA -0.123 54.698 54.840 -0.032 0.000 0.811 288 L CB 1.862 43.895 42.059 -0.042 0.000 1.271 288 L HN 0.596 nan 8.230 nan 0.000 0.443 289 S N 2.697 118.360 115.700 -0.061 0.000 2.433 289 S HA 0.826 5.296 4.470 0.000 0.000 0.310 289 S C -0.683 173.846 174.600 -0.118 0.000 1.097 289 S CA -0.552 57.602 58.200 -0.076 0.000 1.103 289 S CB 0.073 63.247 63.200 -0.044 0.000 0.992 289 S HN 0.424 nan 8.310 nan 0.000 0.469 290 I N 1.370 121.826 120.570 -0.190 0.000 2.865 290 I HA 0.632 4.802 4.170 0.000 0.000 0.302 290 I C -0.999 174.990 176.117 -0.213 0.000 1.140 290 I CA -1.196 59.910 61.300 -0.323 0.000 1.021 290 I CB 2.103 39.608 38.000 -0.825 0.000 1.233 290 I HN 0.312 nan 8.210 nan 0.000 0.427 291 K N 3.525 123.867 120.400 -0.097 0.000 2.227 291 K HA 0.675 4.995 4.320 0.000 0.000 0.280 291 K C -0.132 176.513 176.600 0.074 0.000 1.041 291 K CA -0.577 55.721 56.287 0.017 0.000 0.905 291 K CB 1.905 34.452 32.500 0.079 0.000 1.068 291 K HN 0.798 nan 8.250 nan 0.000 0.470 292 A N 4.766 127.611 122.820 0.042 0.000 2.366 292 A HA 0.282 4.602 4.320 0.000 0.000 0.249 292 A C -2.103 175.533 177.584 0.086 0.000 1.084 292 A CA -1.225 50.856 52.037 0.074 0.000 0.794 292 A CB -0.404 18.620 19.000 0.040 0.000 1.034 292 A HN 0.458 nan 8.150 nan 0.000 0.491 293 P HA 0.251 nan 4.420 nan 0.000 0.265 293 P C 0.764 178.090 177.300 0.044 0.000 1.193 293 P CA 1.454 64.592 63.100 0.063 0.000 0.765 293 P CB 0.775 32.507 31.700 0.054 0.000 0.823 294 G N 2.060 110.881 108.800 0.036 0.000 2.229 294 G HA2 -0.169 3.791 3.960 0.000 0.000 0.189 294 G HA3 -0.169 3.791 3.960 0.000 0.000 0.189 294 G C 0.292 175.206 174.900 0.024 0.000 1.000 294 G CA 0.066 45.182 45.100 0.027 0.000 0.663 294 G HN 0.662 nan 8.290 nan 0.000 0.493 295 I N 0.000 120.588 120.570 0.029 0.000 2.984 295 I HA 0.000 4.170 4.170 0.000 0.000 0.288 295 I CA 0.000 61.315 61.300 0.025 0.000 1.566 295 I CB 0.000 38.018 38.000 0.030 0.000 1.214 295 I HN 0.000 nan 8.210 nan 0.000 0.494