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 1fgj_1_A DATA FIRST_RESID 1 DATA SEQUENCE DISTVPDETY DALKLDRGKA TPKETYEALV KRYKDPAHGA GKGTMGDYWE DATA SEQUENCE PIAISIYMDP NTFYKPPVSP KEVAERKDCV ECHSDETPVW VRAWKRSTHA DATA SEQUENCE NLDKIRNLKS DDPLYYKKGK LEEVENNLRS MGKLGEKETL KEVGCIDCHV DATA SEQUENCE DVNKKDKADH TKDIRMPTAD TCGTCHLREF AERESERDTM VWPNGQWPAG DATA SEQUENCE RPSHALDYTA NIETTVWATM PQREVAEGCT MCHTNQNKCD NCHTRHEFSA DATA SEQUENCE AESRKPEACA TCHSGVDHNN WEAYTMSKHG KLAEMNRDKW NWEVRLKDAF DATA SEQUENCE SKGGQNAPTC AACHMEYEGE YTHNITRKTR WANYPFVPGI AENITSDWSE DATA SEQUENCE ARLDSWVLTC TQCHSERFAR SYLDLMDKGT LEGLAKYQEA NAIVHKMYED DATA SEQUENCE GTLTGQKTNR PNPPEPEKPG FGIFTQLFWS KGNNPASLEL KVLEMGENNL DATA SEQUENCE AKMHVGLAHV NPGGWTYTEG WGPMNRAYVE IQDEYTKMQE LSALQARVN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.354 176.300 0.090 0.000 2.045 1 D CA 0.000 53.952 54.000 -0.081 0.000 0.868 1 D CB 0.000 40.724 40.800 -0.127 0.000 0.688 2 I N 3.549 124.244 120.570 0.209 0.000 2.859 2 I HA 0.032 4.202 4.170 -0.001 0.000 0.296 2 I C 1.832 178.022 176.117 0.121 0.000 1.300 2 I CA -0.368 61.019 61.300 0.146 0.000 1.020 2 I CB 0.639 38.723 38.000 0.140 0.000 1.823 2 I HN 0.367 nan 8.210 nan 0.000 0.599 3 S N 1.432 117.176 115.700 0.074 0.000 2.736 3 S HA -0.404 4.066 4.470 -0.001 0.000 0.347 3 S C 1.858 176.493 174.600 0.058 0.000 1.380 3 S CA 2.731 60.962 58.200 0.052 0.000 1.092 3 S CB -1.519 61.700 63.200 0.032 0.000 1.167 3 S HN 0.726 nan 8.310 nan 0.000 0.444 4 T N -0.845 113.743 114.554 0.057 0.000 3.085 4 T HA 0.344 4.694 4.350 -0.001 0.000 0.263 4 T C 0.627 175.347 174.700 0.033 0.000 1.127 4 T CA 0.426 62.552 62.100 0.044 0.000 1.103 4 T CB -0.472 68.421 68.868 0.042 0.000 0.921 4 T HN 0.348 nan 8.240 nan 0.000 0.510 5 V N 3.640 123.588 119.914 0.057 0.000 2.498 5 V HA 0.324 4.444 4.120 -0.001 0.000 0.279 5 V C -2.238 173.900 176.094 0.073 0.000 1.048 5 V CA -2.198 60.118 62.300 0.027 0.000 0.967 5 V CB 0.982 32.795 31.823 -0.016 0.000 0.988 5 V HN 0.211 nan 8.190 nan 0.000 0.473 6 P HA 0.116 nan 4.420 nan 0.000 0.268 6 P C 0.581 177.939 177.300 0.096 0.000 1.205 6 P CA -0.144 62.969 63.100 0.022 0.000 0.771 6 P CB 0.578 32.250 31.700 -0.047 0.000 0.858 7 D N 2.558 123.020 120.400 0.104 0.000 2.126 7 D HA -0.225 4.415 4.640 -0.001 0.000 0.190 7 D C 1.679 178.050 176.300 0.118 0.000 1.001 7 D CA 1.477 55.558 54.000 0.134 0.000 0.841 7 D CB -0.125 40.709 40.800 0.057 0.000 0.949 7 D HN 0.586 nan 8.370 nan 0.000 0.446 8 E N 0.581 120.809 120.200 0.048 0.000 2.136 8 E HA -0.219 4.131 4.350 -0.001 0.000 0.202 8 E C 1.958 178.559 176.600 0.001 0.000 1.019 8 E CA 1.445 57.857 56.400 0.020 0.000 0.819 8 E CB -1.079 28.618 29.700 -0.005 0.000 0.739 8 E HN 0.264 nan 8.360 nan 0.000 0.458 9 T N 0.554 115.088 114.554 -0.032 0.000 2.777 9 T HA -0.129 4.220 4.350 -0.001 0.000 0.266 9 T C 1.721 176.337 174.700 -0.140 0.000 1.040 9 T CA 1.470 63.497 62.100 -0.122 0.000 1.141 9 T CB -0.517 68.224 68.868 -0.210 0.000 0.868 9 T HN 0.183 nan 8.240 nan 0.000 0.444 10 Y N 2.045 122.318 120.300 -0.045 0.000 2.128 10 Y HA -0.159 4.391 4.550 -0.001 0.000 0.284 10 Y C 2.522 178.405 175.900 -0.029 0.000 1.154 10 Y CA 1.252 59.330 58.100 -0.037 0.000 1.149 10 Y CB -0.518 37.925 38.460 -0.028 0.000 0.976 10 Y HN 0.168 nan 8.280 nan 0.000 0.505 11 D N -0.383 120.097 120.400 0.133 0.000 2.106 11 D HA -0.231 4.408 4.640 -0.001 0.000 0.191 11 D C 2.308 178.629 176.300 0.035 0.000 0.997 11 D CA 1.646 55.689 54.000 0.071 0.000 0.834 11 D CB -0.777 40.054 40.800 0.052 0.000 0.956 11 D HN 0.334 nan 8.370 nan 0.000 0.448 12 A N 0.873 123.700 122.820 0.011 0.000 1.948 12 A HA -0.154 4.165 4.320 -0.001 0.000 0.220 12 A C 2.043 179.613 177.584 -0.024 0.000 1.177 12 A CA 1.025 53.058 52.037 -0.007 0.000 0.636 12 A CB -0.504 18.482 19.000 -0.023 0.000 0.815 12 A HN 0.188 nan 8.150 nan 0.000 0.449 13 L N -1.753 119.443 121.223 -0.045 0.000 2.554 13 L HA 0.022 4.362 4.340 -0.001 0.000 0.226 13 L C 0.455 177.317 176.870 -0.013 0.000 1.137 13 L CA 1.160 55.965 54.840 -0.059 0.000 0.863 13 L CB -0.847 41.143 42.059 -0.115 0.000 0.985 13 L HN 0.423 nan 8.230 nan 0.000 0.451 14 K N -0.839 119.571 120.400 0.017 0.000 3.423 14 K HA -0.146 4.174 4.320 -0.001 0.000 0.306 14 K C 0.007 176.640 176.600 0.054 0.000 1.331 14 K CA 0.489 56.795 56.287 0.032 0.000 0.905 14 K CB -2.141 30.370 32.500 0.019 0.000 1.332 14 K HN 0.264 nan 8.250 nan 0.000 0.473 15 L N 1.382 122.663 121.223 0.096 0.000 2.312 15 L HA 0.252 4.592 4.340 -0.001 0.000 0.281 15 L C 0.677 177.637 176.870 0.150 0.000 1.070 15 L CA -0.710 54.223 54.840 0.155 0.000 0.805 15 L CB 0.876 43.091 42.059 0.260 0.000 1.174 15 L HN -0.067 nan 8.230 nan 0.000 0.434 16 D N 3.029 123.470 120.400 0.068 0.000 2.365 16 D HA 0.105 4.744 4.640 -0.001 0.000 0.237 16 D C 1.227 177.463 176.300 -0.107 0.000 1.190 16 D CA -0.079 53.914 54.000 -0.013 0.000 0.867 16 D CB 0.794 41.588 40.800 -0.011 0.000 1.050 16 D HN 0.366 nan 8.370 nan 0.000 0.491 17 R N 2.559 122.877 120.500 -0.304 0.000 2.133 17 R HA -0.160 4.179 4.340 -0.001 0.000 0.245 17 R C 1.293 177.388 176.300 -0.343 0.000 1.137 17 R CA 1.554 57.259 56.100 -0.657 0.000 0.947 17 R CB -0.364 29.539 30.300 -0.661 0.000 0.865 17 R HN 0.455 nan 8.270 nan 0.000 0.437 18 G N 0.089 108.770 108.800 -0.199 0.000 3.741 18 G HA2 0.134 4.094 3.960 -0.001 0.000 0.263 18 G HA3 0.134 4.094 3.960 -0.001 0.000 0.263 18 G C 0.514 175.372 174.900 -0.069 0.000 1.175 18 G CA -0.236 44.794 45.100 -0.117 0.000 1.642 18 G HN 0.247 nan 8.290 nan 0.000 0.644 19 K N -0.850 119.517 120.400 -0.055 0.000 2.503 19 K HA 0.204 4.524 4.320 -0.001 0.000 0.153 19 K C 0.885 177.488 176.600 0.006 0.000 1.954 19 K CA 0.038 56.313 56.287 -0.020 0.000 1.268 19 K CB 0.021 32.511 32.500 -0.017 0.000 2.075 19 K HN 0.245 nan 8.250 nan 0.000 0.552 20 A N 2.462 125.294 122.820 0.021 0.000 2.492 20 A HA 0.270 4.590 4.320 -0.001 0.000 0.254 20 A C 0.365 177.992 177.584 0.071 0.000 1.091 20 A CA 0.448 52.529 52.037 0.074 0.000 0.768 20 A CB -0.059 19.043 19.000 0.169 0.000 1.028 20 A HN 0.380 nan 8.150 nan 0.000 0.498 21 T N 1.015 115.605 114.554 0.061 0.000 2.874 21 T HA 0.446 4.795 4.350 -0.001 0.000 0.281 21 T C -1.895 172.847 174.700 0.071 0.000 0.994 21 T CA -1.521 60.609 62.100 0.051 0.000 1.015 21 T CB 0.939 69.828 68.868 0.035 0.000 1.028 21 T HN 0.287 nan 8.240 nan 0.000 0.523 22 P HA -0.081 nan 4.420 nan 0.000 0.216 22 P C 1.555 178.909 177.300 0.090 0.000 1.150 22 P CA 1.064 64.204 63.100 0.068 0.000 0.837 22 P CB 0.092 31.809 31.700 0.028 0.000 0.786 23 K N 0.245 120.683 120.400 0.064 0.000 2.026 23 K HA -0.201 4.119 4.320 -0.001 0.000 0.208 23 K C 1.903 178.581 176.600 0.130 0.000 1.048 23 K CA 1.652 57.989 56.287 0.084 0.000 0.929 23 K CB -0.235 32.291 32.500 0.044 0.000 0.713 23 K HN 0.108 nan 8.250 nan 0.000 0.439 24 E N -0.373 119.882 120.200 0.092 0.000 2.051 24 E HA -0.147 4.203 4.350 -0.001 0.000 0.192 24 E C 1.993 178.642 176.600 0.081 0.000 0.991 24 E CA 1.883 58.331 56.400 0.080 0.000 0.799 24 E CB -0.123 29.616 29.700 0.065 0.000 0.748 24 E HN 0.338 nan 8.360 nan 0.000 0.449 25 T N 0.501 115.113 114.554 0.096 0.000 2.684 25 T HA -0.232 4.118 4.350 -0.001 0.000 0.267 25 T C 1.637 176.363 174.700 0.044 0.000 1.036 25 T CA 1.539 63.675 62.100 0.058 0.000 1.148 25 T CB -0.487 68.432 68.868 0.085 0.000 0.863 25 T HN 0.278 nan 8.240 nan 0.000 0.436 26 Y N 1.919 122.225 120.300 0.008 0.000 2.145 26 Y HA -0.127 4.423 4.550 -0.000 0.000 0.286 26 Y C 2.359 178.286 175.900 0.045 0.000 1.145 26 Y CA 1.487 59.612 58.100 0.042 0.000 1.148 26 Y CB -0.297 38.188 38.460 0.041 0.000 0.981 26 Y HN 0.274 nan 8.280 nan 0.000 0.507 27 E N 0.129 120.367 120.200 0.063 0.000 2.130 27 E HA -0.267 4.083 4.350 -0.001 0.000 0.196 27 E C 2.334 178.882 176.600 -0.086 0.000 0.998 27 E CA 1.062 57.455 56.400 -0.012 0.000 0.806 27 E CB -0.348 29.392 29.700 0.067 0.000 0.738 27 E HN 0.611 nan 8.360 nan 0.000 0.459 28 A N 1.124 123.899 122.820 -0.076 0.000 1.845 28 A HA -0.179 4.140 4.320 -0.001 0.000 0.215 28 A C 2.096 179.589 177.584 -0.151 0.000 1.195 28 A CA 1.061 53.041 52.037 -0.096 0.000 0.616 28 A CB -0.580 18.368 19.000 -0.087 0.000 0.832 28 A HN 0.095 nan 8.150 nan 0.000 0.443 29 L N -0.057 121.040 121.223 -0.210 0.000 1.990 29 L HA -0.190 4.150 4.340 -0.001 0.000 0.213 29 L C 2.638 179.420 176.870 -0.147 0.000 1.072 29 L CA 1.743 56.416 54.840 -0.279 0.000 0.755 29 L CB -1.235 40.546 42.059 -0.463 0.000 0.889 29 L HN 0.233 nan 8.230 nan 0.000 0.432 30 V N -0.759 119.065 119.914 -0.150 0.000 2.490 30 V HA -0.262 3.858 4.120 -0.001 0.000 0.250 30 V C 2.545 178.661 176.094 0.036 0.000 1.061 30 V CA 1.506 63.800 62.300 -0.011 0.000 1.064 30 V CB -0.650 31.037 31.823 -0.227 0.000 0.670 30 V HN 0.391 nan 8.190 nan 0.000 0.461 31 K N 1.318 121.692 120.400 -0.044 0.000 1.978 31 K HA -0.220 4.100 4.320 -0.001 0.000 0.214 31 K C 2.342 178.915 176.600 -0.045 0.000 1.049 31 K CA 2.059 58.325 56.287 -0.035 0.000 0.939 31 K CB -0.495 31.971 32.500 -0.055 0.000 0.721 31 K HN 0.314 nan 8.250 nan 0.000 0.441 32 R N -1.183 119.244 120.500 -0.122 0.000 2.096 32 R HA -0.191 4.149 4.340 -0.001 0.000 0.235 32 R C 2.324 178.578 176.300 -0.075 0.000 1.127 32 R CA 1.640 57.580 56.100 -0.267 0.000 0.968 32 R CB -0.561 29.508 30.300 -0.385 0.000 0.861 32 R HN 0.392 nan 8.270 nan 0.000 0.440 33 Y N 1.210 121.455 120.300 -0.092 0.000 2.128 33 Y HA -0.170 4.380 4.550 -0.000 0.000 0.284 33 Y C 1.306 177.226 175.900 0.032 0.000 1.154 33 Y CA 1.822 59.926 58.100 0.006 0.000 1.149 33 Y CB 0.125 38.643 38.460 0.095 0.000 0.976 33 Y HN -0.043 nan 8.280 nan 0.000 0.505 34 K N 0.078 120.457 120.400 -0.036 0.000 2.404 34 K HA -0.005 4.315 4.320 -0.001 0.000 0.194 34 K C -0.213 176.360 176.600 -0.045 0.000 1.023 34 K CA 0.239 56.463 56.287 -0.106 0.000 1.094 34 K CB 0.023 32.517 32.500 -0.011 0.000 0.841 34 K HN 0.148 nan 8.250 nan 0.000 0.523 35 D N 1.615 122.020 120.400 0.008 0.000 2.317 35 D HA 0.036 4.675 4.640 -0.001 0.000 0.252 35 D C -1.443 174.912 176.300 0.092 0.000 1.174 35 D CA -2.441 51.608 54.000 0.083 0.000 0.866 35 D CB 1.392 42.306 40.800 0.191 0.000 1.127 35 D HN -0.089 nan 8.370 nan 0.000 0.467 36 P HA -0.126 nan 4.420 nan 0.000 0.220 36 P C 0.803 178.114 177.300 0.020 0.000 1.148 36 P CA 0.631 63.751 63.100 0.032 0.000 0.803 36 P CB 0.174 31.886 31.700 0.020 0.000 0.782 37 A N -0.836 121.987 122.820 0.005 0.000 2.216 37 A HA -0.124 4.195 4.320 -0.001 0.000 0.214 37 A C 1.209 178.591 177.584 -0.336 0.000 1.160 37 A CA 1.084 53.040 52.037 -0.134 0.000 0.725 37 A CB -1.302 17.605 19.000 -0.154 0.000 0.784 37 A HN 0.294 nan 8.150 nan 0.000 0.472 38 H N -2.763 116.313 119.070 0.010 0.000 2.893 38 H HA 0.392 4.948 4.556 -0.000 0.000 0.270 38 H C 1.296 176.635 175.328 0.018 0.000 1.095 38 H CA 0.537 56.594 56.048 0.015 0.000 1.186 38 H CB 0.980 30.750 29.762 0.013 0.000 1.562 38 H HN 0.483 nan 8.280 nan 0.000 0.536 39 G N -0.326 108.524 108.800 0.085 0.000 2.273 39 G HA2 -0.064 3.896 3.960 -0.001 0.000 0.162 39 G HA3 -0.064 3.896 3.960 -0.001 0.000 0.162 39 G C 0.361 175.298 174.900 0.062 0.000 1.006 39 G CA -0.210 44.932 45.100 0.070 0.000 0.704 39 G HN 0.532 nan 8.290 nan 0.000 0.487 40 A N 0.078 122.916 122.820 0.029 0.000 2.304 40 A HA 0.966 5.286 4.320 -0.001 0.000 0.271 40 A C 1.452 179.059 177.584 0.037 0.000 1.091 40 A CA 1.463 53.492 52.037 -0.012 0.000 0.812 40 A CB 0.518 19.466 19.000 -0.086 0.000 1.056 40 A HN 2.362 nan 8.150 nan 0.000 0.489 41 G N 0.570 109.393 108.800 0.039 0.000 2.484 41 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.225 41 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.225 41 G C 0.391 175.421 174.900 0.216 0.000 1.250 41 G CA 0.221 45.359 45.100 0.065 0.000 0.926 41 G HN 0.772 nan 8.290 nan 0.000 0.581 42 K N 1.376 121.912 120.400 0.228 0.000 2.367 42 K HA 0.409 4.729 4.320 -0.001 0.000 0.194 42 K C 1.305 178.181 176.600 0.460 0.000 1.027 42 K CA 0.989 57.547 56.287 0.450 0.000 1.075 42 K CB 0.506 33.054 32.500 0.080 0.000 0.845 42 K HN 2.093 nan 8.250 nan 0.000 0.529 43 G N 1.306 110.254 108.800 0.248 0.000 2.698 43 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.225 43 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.225 43 G C 0.732 175.734 174.900 0.170 0.000 1.345 43 G CA 0.006 45.225 45.100 0.198 0.000 0.871 43 G HN 0.110 nan 8.290 nan 0.000 0.540 44 T N -2.036 112.606 114.554 0.147 0.000 2.951 44 T HA 0.101 4.451 4.350 -0.001 0.000 0.268 44 T C 2.033 176.845 174.700 0.187 0.000 1.073 44 T CA 1.943 64.118 62.100 0.126 0.000 1.134 44 T CB -0.066 68.854 68.868 0.087 0.000 0.884 44 T HN 0.525 nan 8.240 nan 0.000 0.479 45 M N 1.321 121.085 119.600 0.274 0.000 2.637 45 M HA 0.383 4.862 4.480 -0.001 0.000 0.286 45 M C 2.085 178.651 176.300 0.444 0.000 1.246 45 M CA -0.264 55.276 55.300 0.400 0.000 0.978 45 M CB 0.359 33.153 32.600 0.324 0.000 1.417 45 M HN 0.389 nan 8.290 nan 0.000 0.487 46 G N 0.922 109.841 108.800 0.198 0.000 2.450 46 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.220 46 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.220 46 G C 1.033 175.759 174.900 -0.291 0.000 1.130 46 G CA 0.811 45.807 45.100 -0.173 0.000 0.760 46 G HN 0.471 nan 8.290 nan 0.000 0.557 47 D N -0.484 119.831 120.400 -0.142 0.000 2.348 47 D HA -0.048 4.592 4.640 -0.001 0.000 0.216 47 D C 1.407 177.465 176.300 -0.402 0.000 0.970 47 D CA 0.612 54.432 54.000 -0.300 0.000 0.889 47 D CB -0.002 40.586 40.800 -0.353 0.000 0.912 47 D HN 0.500 nan 8.370 nan 0.000 0.524 48 Y N -0.324 119.951 120.300 -0.042 0.000 2.503 48 Y HA 0.053 4.603 4.550 -0.001 0.000 0.278 48 Y C 1.349 177.301 175.900 0.088 0.000 1.111 48 Y CA -0.077 58.045 58.100 0.036 0.000 1.270 48 Y CB 0.279 38.800 38.460 0.101 0.000 1.063 48 Y HN 0.070 nan 8.280 nan 0.000 0.548 49 W N 0.599 121.944 121.300 0.075 0.000 2.902 49 W HA 0.718 5.378 4.660 -0.001 0.000 0.346 49 W C -1.380 175.128 176.519 -0.018 0.000 1.139 49 W CA -1.170 56.156 57.345 -0.032 0.000 1.139 49 W CB 1.158 30.525 29.460 -0.155 0.000 1.439 49 W HN -0.153 nan 8.180 nan 0.000 0.558 50 E N 1.966 122.305 120.200 0.232 0.000 2.317 50 E HA 0.460 4.809 4.350 -0.001 0.000 0.270 50 E C -2.517 174.212 176.600 0.215 0.000 0.885 50 E CA -1.896 54.536 56.400 0.053 0.000 0.760 50 E CB 2.225 31.912 29.700 -0.022 0.000 1.227 50 E HN 0.090 nan 8.360 nan 0.000 0.434 51 P HA 0.230 nan 4.420 nan 0.000 0.278 51 P C -0.455 176.775 177.300 -0.117 0.000 1.238 51 P CA -0.375 62.625 63.100 -0.166 0.000 0.794 51 P CB 0.770 31.841 31.700 -1.049 0.000 0.955 52 I N -1.196 119.348 120.570 -0.043 0.000 3.062 52 I HA 0.560 4.730 4.170 -0.001 0.000 0.318 52 I C 1.552 177.667 176.117 -0.004 0.000 1.026 52 I CA -1.073 60.223 61.300 -0.007 0.000 1.096 52 I CB 0.754 38.774 38.000 0.034 0.000 1.348 52 I HN 0.282 nan 8.210 nan 0.000 0.543 53 A N 2.405 125.240 122.820 0.025 0.000 1.896 53 A HA -0.238 4.082 4.320 -0.001 0.000 0.220 53 A C 2.093 179.729 177.584 0.088 0.000 1.206 53 A CA 2.467 54.532 52.037 0.046 0.000 0.647 53 A CB -1.006 18.038 19.000 0.073 0.000 0.828 53 A HN 0.866 nan 8.150 nan 0.000 0.455 54 I N -0.068 120.597 120.570 0.159 0.000 3.334 54 I HA -0.104 4.066 4.170 -0.001 0.000 0.282 54 I C 1.602 177.872 176.117 0.254 0.000 1.313 54 I CA 0.864 62.336 61.300 0.287 0.000 1.396 54 I CB -0.016 38.147 38.000 0.272 0.000 1.054 54 I HN 0.239 nan 8.210 nan 0.000 0.495 55 S N 1.173 116.966 115.700 0.156 0.000 2.453 55 S HA -0.099 4.371 4.470 -0.001 0.000 0.231 55 S C 1.916 176.706 174.600 0.318 0.000 1.005 55 S CA 1.271 59.602 58.200 0.219 0.000 0.949 55 S CB -0.338 62.889 63.200 0.044 0.000 0.774 55 S HN 0.683 nan 8.310 nan 0.000 0.510 56 I N -2.094 118.548 120.570 0.120 0.000 2.756 56 I HA -0.112 4.058 4.170 -0.001 0.000 0.262 56 I C 1.558 177.688 176.117 0.021 0.000 1.225 56 I CA 1.399 62.762 61.300 0.106 0.000 1.472 56 I CB -0.459 37.487 38.000 -0.090 0.000 1.094 56 I HN 0.131 nan 8.210 nan 0.000 0.454 57 Y N 0.299 120.764 120.300 0.274 0.000 2.479 57 Y HA 0.220 4.769 4.550 -0.001 0.000 0.283 57 Y C 2.488 178.461 175.900 0.122 0.000 1.109 57 Y CA 0.380 58.583 58.100 0.170 0.000 1.239 57 Y CB -0.353 38.201 38.460 0.156 0.000 1.108 57 Y HN 0.045 nan 8.280 nan 0.000 0.548 58 M N -0.640 119.132 119.600 0.287 0.000 2.288 58 M HA -0.015 4.465 4.480 -0.001 0.000 0.266 58 M C -0.163 176.141 176.300 0.005 0.000 1.072 58 M CA 1.220 56.624 55.300 0.173 0.000 1.132 58 M CB -0.397 32.346 32.600 0.239 0.000 1.386 58 M HN 0.112 nan 8.290 nan 0.000 0.432 59 D N -0.418 120.031 120.400 0.083 0.000 2.621 59 D HA 0.259 4.899 4.640 -0.001 0.000 0.274 59 D C -2.225 174.043 176.300 -0.053 0.000 1.215 59 D CA -1.745 52.179 54.000 -0.126 0.000 0.810 59 D CB 1.146 41.827 40.800 -0.199 0.000 1.248 59 D HN -0.111 nan 8.370 nan 0.000 0.517 60 P HA -0.103 nan 4.420 nan 0.000 0.214 60 P C 1.109 178.415 177.300 0.010 0.000 1.163 60 P CA 0.854 63.995 63.100 0.068 0.000 0.883 60 P CB 0.297 32.010 31.700 0.021 0.000 0.788 61 N N -1.607 117.056 118.700 -0.062 0.000 2.503 61 N HA -0.091 4.649 4.740 -0.001 0.000 0.189 61 N C 1.201 176.621 175.510 -0.149 0.000 1.048 61 N CA 1.377 54.379 53.050 -0.079 0.000 0.905 61 N CB -0.649 37.780 38.487 -0.097 0.000 0.951 61 N HN 0.268 nan 8.380 nan 0.000 0.446 62 T N -1.797 112.578 114.554 -0.299 0.000 3.056 62 T HA 0.196 4.546 4.350 -0.001 0.000 0.243 62 T C 0.909 175.344 174.700 -0.442 0.000 0.995 62 T CA 0.160 61.952 62.100 -0.514 0.000 1.091 62 T CB 0.087 68.355 68.868 -1.000 0.000 0.990 62 T HN 0.060 nan 8.240 nan 0.000 0.464 63 F N -0.420 119.585 119.950 0.091 0.000 2.712 63 F HA 0.445 4.972 4.527 -0.000 0.000 0.297 63 F C 0.467 176.283 175.800 0.027 0.000 1.114 63 F CA -1.849 56.190 58.000 0.064 0.000 1.305 63 F CB -0.472 38.582 39.000 0.091 0.000 1.086 63 F HN 0.074 nan 8.300 nan 0.000 0.599 64 Y N 3.838 124.194 120.300 0.093 0.000 2.526 64 Y HA 0.319 4.869 4.550 -0.001 0.000 0.330 64 Y C 0.269 176.184 175.900 0.025 0.000 1.156 64 Y CA -0.773 57.341 58.100 0.024 0.000 1.419 64 Y CB 0.135 38.595 38.460 0.000 0.000 1.250 64 Y HN 0.113 nan 8.280 nan 0.000 0.540 65 K N 6.563 126.409 120.400 -0.923 0.000 2.468 65 K HA 0.628 4.947 4.320 -0.001 0.000 0.252 65 K C -3.357 172.701 176.600 -0.904 0.000 0.932 65 K CA -2.193 53.738 56.287 -0.594 0.000 0.794 65 K CB 1.740 34.074 32.500 -0.277 0.000 1.241 65 K HN 0.216 nan 8.250 nan 0.000 0.428 66 P HA 0.033 nan 4.420 nan 0.000 0.266 66 P C -2.351 174.902 177.300 -0.079 0.000 1.193 66 P CA -0.705 62.327 63.100 -0.114 0.000 0.770 66 P CB -0.158 31.546 31.700 0.006 0.000 0.836 67 P HA -0.003 nan 4.420 nan 0.000 0.273 67 P C 0.671 178.050 177.300 0.131 0.000 1.319 67 P CA 0.164 63.331 63.100 0.111 0.000 0.885 67 P CB 0.613 32.446 31.700 0.222 0.000 1.015 68 V N 3.568 123.521 119.914 0.066 0.000 3.241 68 V HA -0.188 3.931 4.120 -0.001 0.000 0.269 68 V C 2.004 178.136 176.094 0.063 0.000 1.151 68 V CA 1.855 64.193 62.300 0.063 0.000 1.158 68 V CB -0.800 31.040 31.823 0.028 0.000 0.764 68 V HN 0.454 nan 8.190 nan 0.000 0.508 69 S N 1.380 117.122 115.700 0.070 0.000 2.359 69 S HA -0.077 4.392 4.470 -0.001 0.000 0.222 69 S C -1.074 173.539 174.600 0.023 0.000 1.038 69 S CA 1.492 59.719 58.200 0.046 0.000 1.051 69 S CB -1.219 62.013 63.200 0.053 0.000 0.944 69 S HN 0.714 nan 8.310 nan 0.000 0.433 70 P HA 0.492 nan 4.420 nan 0.000 0.300 70 P C -1.523 175.756 177.300 -0.036 0.000 1.356 70 P CA -0.400 62.662 63.100 -0.063 0.000 0.823 70 P CB 1.090 32.671 31.700 -0.198 0.000 0.934 71 K N 2.897 123.286 120.400 -0.020 0.000 2.127 71 K HA 0.277 4.597 4.320 -0.001 0.000 0.261 71 K C 0.253 176.847 176.600 -0.009 0.000 1.129 71 K CA 0.158 56.449 56.287 0.007 0.000 0.993 71 K CB 0.112 32.617 32.500 0.009 0.000 1.410 71 K HN 0.315 nan 8.250 nan 0.000 0.380 72 E N 1.191 121.393 120.200 0.004 0.000 2.272 72 E HA 0.328 4.678 4.350 -0.001 0.000 0.269 72 E C -1.005 175.636 176.600 0.069 0.000 0.877 72 E CA -0.834 55.566 56.400 -0.001 0.000 0.755 72 E CB 2.446 32.091 29.700 -0.092 0.000 1.192 72 E HN 0.003 nan 8.360 nan 0.000 0.422 73 V N 1.769 121.711 119.914 0.047 0.000 2.334 73 V HA 0.685 4.804 4.120 -0.001 0.000 0.281 73 V C -0.000 176.123 176.094 0.049 0.000 1.016 73 V CA -0.552 61.782 62.300 0.057 0.000 0.832 73 V CB 1.038 32.884 31.823 0.038 0.000 0.999 73 V HN 0.740 nan 8.190 nan 0.000 0.439 74 A N 4.424 127.284 122.820 0.068 0.000 2.387 74 A HA 0.933 5.253 4.320 -0.001 0.000 0.303 74 A C -0.478 177.133 177.584 0.046 0.000 1.145 74 A CA -0.717 51.354 52.037 0.057 0.000 0.801 74 A CB 1.647 20.695 19.000 0.080 0.000 1.342 74 A HN 0.712 nan 8.150 nan 0.000 0.440 75 E N -0.764 119.458 120.200 0.036 0.000 2.316 75 E HA 0.355 4.705 4.350 -0.001 0.000 0.258 75 E C 0.636 177.250 176.600 0.023 0.000 0.952 75 E CA -0.938 55.477 56.400 0.026 0.000 0.818 75 E CB 1.784 31.497 29.700 0.022 0.000 1.260 75 E HN 0.681 nan 8.360 nan 0.000 0.416 76 R N 0.843 121.351 120.500 0.014 0.000 2.159 76 R HA -0.240 4.100 4.340 -0.001 0.000 0.249 76 R C 1.483 177.792 176.300 0.015 0.000 1.136 76 R CA 1.950 58.053 56.100 0.005 0.000 0.951 76 R CB 0.058 30.366 30.300 0.014 0.000 0.876 76 R HN 0.228 nan 8.270 nan 0.000 0.440 77 K N 0.221 120.641 120.400 0.033 0.000 2.288 77 K HA -0.071 4.249 4.320 -0.001 0.000 0.201 77 K C 1.601 178.228 176.600 0.045 0.000 1.048 77 K CA 0.965 57.281 56.287 0.048 0.000 0.956 77 K CB -0.117 32.413 32.500 0.049 0.000 0.746 77 K HN 0.392 nan 8.250 nan 0.000 0.461 78 D N 0.726 121.149 120.400 0.038 0.000 2.123 78 D HA -0.105 4.535 4.640 -0.001 0.000 0.200 78 D C 2.022 178.356 176.300 0.058 0.000 0.976 78 D CA 0.829 54.852 54.000 0.039 0.000 0.831 78 D CB -0.120 40.701 40.800 0.035 0.000 0.974 78 D HN 0.113 nan 8.370 nan 0.000 0.469 79 C N 0.655 119.993 119.300 0.064 0.000 2.398 79 C HA -0.121 4.338 4.460 -0.001 0.000 0.276 79 C C 2.958 178.020 174.990 0.119 0.000 1.222 79 C CA 0.287 59.369 59.018 0.107 0.000 1.746 79 C CB -1.150 26.589 27.740 -0.003 0.000 2.039 79 C HN 0.156 nan 8.230 nan 0.000 0.470 80 V N 0.846 120.783 119.914 0.039 0.000 2.270 80 V HA -0.232 3.887 4.120 -0.001 0.000 0.245 80 V C 2.489 178.650 176.094 0.111 0.000 1.043 80 V CA 2.306 64.648 62.300 0.071 0.000 1.014 80 V CB -0.912 30.977 31.823 0.110 0.000 0.645 80 V HN 0.610 nan 8.190 nan 0.000 0.447 81 E N -0.511 119.739 120.200 0.082 0.000 2.023 81 E HA -0.314 4.036 4.350 -0.001 0.000 0.196 81 E C 2.343 178.964 176.600 0.036 0.000 1.003 81 E CA 2.131 58.567 56.400 0.060 0.000 0.809 81 E CB -0.347 29.377 29.700 0.041 0.000 0.755 81 E HN 0.598 nan 8.360 nan 0.000 0.449 82 C N 1.024 120.327 119.300 0.006 0.000 2.413 82 C HA -0.139 4.321 4.460 -0.001 0.000 0.276 82 C C 2.618 177.535 174.990 -0.122 0.000 1.236 82 C CA 1.042 60.012 59.018 -0.080 0.000 1.735 82 C CB -1.324 26.329 27.740 -0.145 0.000 2.031 82 C HN 0.530 nan 8.230 nan 0.000 0.474 83 H N 0.074 119.150 119.070 0.009 0.000 2.521 83 H HA -0.023 4.533 4.556 -0.001 0.000 0.286 83 H C 2.448 177.798 175.328 0.037 0.000 1.034 83 H CA 1.339 57.399 56.048 0.020 0.000 1.278 83 H CB -0.115 29.655 29.762 0.014 0.000 1.386 83 H HN 0.510 nan 8.280 nan 0.000 0.567 84 S N 0.260 116.032 115.700 0.121 0.000 2.399 84 S HA -0.114 4.356 4.470 -0.001 0.000 0.231 84 S C 1.493 176.129 174.600 0.060 0.000 1.022 84 S CA 1.291 59.551 58.200 0.101 0.000 0.983 84 S CB 0.117 63.367 63.200 0.083 0.000 0.803 84 S HN 0.530 nan 8.310 nan 0.000 0.480 85 D N 0.335 120.749 120.400 0.023 0.000 2.338 85 D HA 0.040 4.680 4.640 -0.001 0.000 0.224 85 D C 1.979 178.269 176.300 -0.017 0.000 0.967 85 D CA 0.460 54.458 54.000 -0.003 0.000 0.896 85 D CB -0.214 40.573 40.800 -0.022 0.000 1.028 85 D HN 0.190 nan 8.370 nan 0.000 0.493 86 E N 0.656 120.826 120.200 -0.051 0.000 2.051 86 E HA -0.070 4.279 4.350 -0.001 0.000 0.192 86 E C 0.974 177.589 176.600 0.026 0.000 0.991 86 E CA 1.106 57.468 56.400 -0.064 0.000 0.799 86 E CB -0.027 29.532 29.700 -0.236 0.000 0.748 86 E HN 0.318 nan 8.360 nan 0.000 0.449 87 T N -2.119 112.510 114.554 0.124 0.000 3.418 87 T HA 0.333 4.683 4.350 -0.001 0.000 0.315 87 T C -2.486 172.277 174.700 0.105 0.000 1.447 87 T CA -1.716 60.440 62.100 0.093 0.000 1.641 87 T CB 1.573 70.560 68.868 0.198 0.000 0.904 87 T HN -0.267 nan 8.240 nan 0.000 0.640 88 P HA -0.216 nan 4.420 nan 0.000 0.216 88 P C 1.791 179.157 177.300 0.109 0.000 1.167 88 P CA 0.993 64.134 63.100 0.068 0.000 0.933 88 P CB 0.040 31.753 31.700 0.022 0.000 0.793 89 V N -2.268 117.687 119.914 0.068 0.000 2.594 89 V HA -0.209 3.911 4.120 -0.001 0.000 0.253 89 V C 2.228 178.553 176.094 0.385 0.000 1.069 89 V CA 1.446 63.832 62.300 0.142 0.000 1.082 89 V CB -1.341 30.502 31.823 0.032 0.000 0.680 89 V HN 0.286 nan 8.190 nan 0.000 0.469 90 W N -0.464 120.854 121.300 0.029 0.000 2.402 90 W HA -0.122 4.538 4.660 -0.000 0.000 0.286 90 W C 2.265 178.778 176.519 -0.011 0.000 1.221 90 W CA 0.549 57.867 57.345 -0.044 0.000 1.257 90 W CB 0.077 29.424 29.460 -0.189 0.000 1.120 90 W HN 0.118 nan 8.180 nan 0.000 0.551 91 V N 0.333 120.428 119.914 0.302 0.000 2.407 91 V HA -0.214 3.906 4.120 -0.001 0.000 0.245 91 V C 2.159 178.453 176.094 0.333 0.000 1.041 91 V CA 1.504 63.986 62.300 0.303 0.000 1.040 91 V CB -0.707 31.264 31.823 0.246 0.000 0.671 91 V HN 0.114 nan 8.190 nan 0.000 0.455 92 R N 0.579 121.223 120.500 0.240 0.000 2.070 92 R HA -0.130 4.209 4.340 -0.001 0.000 0.233 92 R C 2.493 178.891 176.300 0.164 0.000 1.137 92 R CA 1.579 57.781 56.100 0.171 0.000 0.945 92 R CB -0.769 29.610 30.300 0.132 0.000 0.845 92 R HN 0.501 nan 8.270 nan 0.000 0.430 93 A N 0.707 123.656 122.820 0.216 0.000 1.948 93 A HA -0.221 4.099 4.320 -0.001 0.000 0.220 93 A C 1.915 179.611 177.584 0.188 0.000 1.177 93 A CA 1.511 53.662 52.037 0.190 0.000 0.636 93 A CB -0.814 18.335 19.000 0.248 0.000 0.815 93 A HN 0.657 nan 8.150 nan 0.000 0.449 94 W N 0.570 121.919 121.300 0.082 0.000 2.407 94 W HA -0.076 4.583 4.660 -0.001 0.000 0.305 94 W C 2.031 178.600 176.519 0.083 0.000 1.196 94 W CA 1.812 59.212 57.345 0.093 0.000 1.311 94 W CB -0.206 29.289 29.460 0.058 0.000 1.135 94 W HN 0.196 nan 8.180 nan 0.000 0.514 95 K N -0.015 120.238 120.400 -0.246 0.000 2.103 95 K HA -0.185 4.135 4.320 -0.001 0.000 0.207 95 K C 1.752 178.152 176.600 -0.332 0.000 1.048 95 K CA 1.413 57.400 56.287 -0.500 0.000 0.930 95 K CB -0.163 32.241 32.500 -0.160 0.000 0.716 95 K HN -0.006 nan 8.250 nan 0.000 0.444 96 R N 0.725 121.131 120.500 -0.156 0.000 2.328 96 R HA 0.028 4.368 4.340 -0.001 0.000 0.200 96 R C 0.885 177.115 176.300 -0.118 0.000 0.983 96 R CA 0.203 56.240 56.100 -0.105 0.000 1.062 96 R CB -0.626 29.654 30.300 -0.033 0.000 0.956 96 R HN 0.147 nan 8.270 nan 0.000 0.479 97 S N -1.517 114.076 115.700 -0.178 0.000 2.638 97 S HA 0.267 4.737 4.470 -0.001 0.000 0.298 97 S C 1.004 175.499 174.600 -0.177 0.000 1.111 97 S CA -0.640 57.476 58.200 -0.140 0.000 1.027 97 S CB 1.924 65.097 63.200 -0.045 0.000 1.064 97 S HN 0.009 nan 8.310 nan 0.000 0.525 98 T N 1.232 115.690 114.554 -0.160 0.000 2.822 98 T HA -0.141 4.209 4.350 -0.001 0.000 0.270 98 T C 1.277 175.923 174.700 -0.090 0.000 1.064 98 T CA 2.106 64.115 62.100 -0.152 0.000 1.131 98 T CB -0.733 68.025 68.868 -0.184 0.000 0.858 98 T HN 0.794 nan 8.240 nan 0.000 0.483 99 H N 0.300 119.354 119.070 -0.026 0.000 2.389 99 H HA 0.152 4.708 4.556 -0.001 0.000 0.299 99 H C 2.375 177.693 175.328 -0.016 0.000 1.081 99 H CA 0.857 56.934 56.048 0.047 0.000 1.345 99 H CB 0.035 29.929 29.762 0.221 0.000 1.393 99 H HN 0.386 nan 8.280 nan 0.000 0.520 100 A N 0.103 122.818 122.820 -0.174 0.000 2.178 100 A HA 0.016 4.336 4.320 -0.001 0.000 0.211 100 A C 0.782 178.212 177.584 -0.257 0.000 1.157 100 A CA 0.249 52.004 52.037 -0.470 0.000 0.780 100 A CB 0.358 18.609 19.000 -1.249 0.000 0.828 100 A HN 0.336 nan 8.150 nan 0.000 0.476 101 N N 0.534 119.134 118.700 -0.166 0.000 2.735 101 N HA 0.279 5.019 4.740 -0.001 0.000 0.312 101 N C 0.376 175.842 175.510 -0.073 0.000 1.843 101 N CA -0.094 52.886 53.050 -0.117 0.000 0.945 101 N CB 0.910 39.322 38.487 -0.125 0.000 1.299 101 N HN 0.301 nan 8.380 nan 0.000 0.489 102 L N -0.175 121.021 121.223 -0.045 0.000 2.141 102 L HA -0.132 4.208 4.340 -0.001 0.000 0.209 102 L C 1.558 178.404 176.870 -0.041 0.000 1.094 102 L CA 1.081 55.901 54.840 -0.034 0.000 0.763 102 L CB -0.041 42.012 42.059 -0.010 0.000 0.908 102 L HN 0.110 nan 8.230 nan 0.000 0.437 103 D N 0.327 120.706 120.400 -0.037 0.000 2.123 103 D HA -0.238 4.401 4.640 -0.001 0.000 0.196 103 D C 2.056 178.336 176.300 -0.034 0.000 0.992 103 D CA 1.240 55.221 54.000 -0.031 0.000 0.833 103 D CB -0.084 40.700 40.800 -0.025 0.000 0.954 103 D HN 0.282 nan 8.370 nan 0.000 0.455 104 K N 0.815 121.190 120.400 -0.041 0.000 2.044 104 K HA -0.178 4.141 4.320 -0.001 0.000 0.210 104 K C 2.020 178.593 176.600 -0.045 0.000 1.049 104 K CA 1.135 57.399 56.287 -0.039 0.000 0.927 104 K CB -0.095 32.376 32.500 -0.049 0.000 0.713 104 K HN 0.008 nan 8.250 nan 0.000 0.443 105 I N 1.548 122.078 120.570 -0.068 0.000 2.248 105 I HA -0.257 3.912 4.170 -0.001 0.000 0.248 105 I C 2.345 178.410 176.117 -0.087 0.000 1.107 105 I CA 1.497 62.737 61.300 -0.099 0.000 1.373 105 I CB -1.137 36.791 38.000 -0.120 0.000 1.055 105 I HN 0.283 nan 8.210 nan 0.000 0.418 106 R N 0.780 121.246 120.500 -0.056 0.000 2.090 106 R HA -0.024 4.316 4.340 -0.001 0.000 0.228 106 R C 1.212 177.514 176.300 0.002 0.000 1.110 106 R CA 0.838 56.917 56.100 -0.036 0.000 0.973 106 R CB -0.165 30.118 30.300 -0.027 0.000 0.869 106 R HN 0.405 nan 8.270 nan 0.000 0.440 107 N N 0.959 119.663 118.700 0.006 0.000 2.362 107 N HA 0.060 4.800 4.740 -0.001 0.000 0.211 107 N C -0.220 175.322 175.510 0.053 0.000 1.170 107 N CA 0.227 53.293 53.050 0.026 0.000 0.828 107 N CB 0.229 38.722 38.487 0.010 0.000 1.034 107 N HN 0.140 nan 8.380 nan 0.000 0.475 108 L N 1.120 122.394 121.223 0.086 0.000 2.453 108 L HA 0.070 4.409 4.340 -0.001 0.000 0.272 108 L C 0.861 177.865 176.870 0.223 0.000 1.182 108 L CA 0.176 55.110 54.840 0.155 0.000 0.858 108 L CB 0.607 42.774 42.059 0.180 0.000 1.120 108 L HN -0.160 nan 8.230 nan 0.000 0.474 109 K N 1.223 121.685 120.400 0.102 0.000 2.298 109 K HA 0.067 4.387 4.320 -0.001 0.000 0.280 109 K C 1.189 177.633 176.600 -0.260 0.000 1.032 109 K CA -0.081 56.182 56.287 -0.040 0.000 0.958 109 K CB 1.121 33.596 32.500 -0.041 0.000 0.978 109 K HN 0.719 nan 8.250 nan 0.000 0.472 110 S N 1.465 116.808 115.700 -0.594 0.000 2.400 110 S HA -0.181 4.288 4.470 -0.001 0.000 0.232 110 S C 1.180 175.470 174.600 -0.518 0.000 1.025 110 S CA 1.561 59.106 58.200 -1.092 0.000 0.993 110 S CB -0.223 62.565 63.200 -0.686 0.000 0.808 110 S HN 0.809 nan 8.310 nan 0.000 0.478 111 D N 1.299 121.545 120.400 -0.257 0.000 2.340 111 D HA 0.033 4.672 4.640 -0.001 0.000 0.220 111 D C -0.019 176.249 176.300 -0.054 0.000 1.039 111 D CA -0.019 53.907 54.000 -0.123 0.000 0.866 111 D CB -0.494 40.254 40.800 -0.087 0.000 0.913 111 D HN 0.476 nan 8.370 nan 0.000 0.523 112 D N 0.845 121.226 120.400 -0.032 0.000 2.304 112 D HA 0.127 4.767 4.640 -0.001 0.000 0.250 112 D C -1.658 174.705 176.300 0.105 0.000 1.107 112 D CA -1.935 52.091 54.000 0.042 0.000 0.885 112 D CB 2.023 42.862 40.800 0.066 0.000 1.192 112 D HN -0.258 nan 8.370 nan 0.000 0.436 113 P HA -0.071 nan 4.420 nan 0.000 0.216 113 P C 0.719 178.158 177.300 0.232 0.000 1.150 113 P CA 0.979 64.155 63.100 0.126 0.000 0.837 113 P CB 0.120 31.866 31.700 0.075 0.000 0.786 114 L N -2.422 118.906 121.223 0.176 0.000 2.682 114 L HA 0.038 4.378 4.340 -0.001 0.000 0.240 114 L C 1.804 178.660 176.870 -0.023 0.000 1.178 114 L CA 0.093 54.998 54.840 0.108 0.000 0.970 114 L CB -0.844 41.225 42.059 0.016 0.000 1.179 114 L HN -0.009 nan 8.230 nan 0.000 0.435 115 Y N 1.103 121.406 120.300 0.005 0.000 2.314 115 Y HA -0.289 4.261 4.550 -0.001 0.000 0.293 115 Y C 2.543 178.406 175.900 -0.061 0.000 1.129 115 Y CA 1.341 59.422 58.100 -0.033 0.000 1.201 115 Y CB -0.317 38.154 38.460 0.018 0.000 0.999 115 Y HN 0.399 nan 8.280 nan 0.000 0.541 116 Y N -0.432 119.828 120.300 -0.067 0.000 2.365 116 Y HA -0.171 4.379 4.550 -0.000 0.000 0.287 116 Y C 1.819 177.613 175.900 -0.177 0.000 1.162 116 Y CA 1.301 59.327 58.100 -0.124 0.000 1.260 116 Y CB -1.015 37.420 38.460 -0.042 0.000 0.976 116 Y HN -0.034 nan 8.280 nan 0.000 0.548 117 K N 0.914 120.742 120.400 -0.953 0.000 2.148 117 K HA -0.166 4.154 4.320 -0.001 0.000 0.204 117 K C 2.134 178.494 176.600 -0.399 0.000 1.050 117 K CA 1.443 57.308 56.287 -0.704 0.000 0.942 117 K CB -0.186 31.915 32.500 -0.666 0.000 0.724 117 K HN 0.381 nan 8.250 nan 0.000 0.446 118 K N 0.750 120.874 120.400 -0.460 0.000 2.103 118 K HA -0.144 4.175 4.320 -0.001 0.000 0.207 118 K C 2.105 178.534 176.600 -0.285 0.000 1.048 118 K CA 1.573 57.627 56.287 -0.387 0.000 0.930 118 K CB -0.183 31.971 32.500 -0.576 0.000 0.716 118 K HN 0.239 nan 8.250 nan 0.000 0.444 119 G N 1.191 109.817 108.800 -0.289 0.000 2.402 119 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.216 119 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.216 119 G C 1.285 176.132 174.900 -0.089 0.000 1.162 119 G CA 0.451 45.463 45.100 -0.146 0.000 0.777 119 G HN 0.254 nan 8.290 nan 0.000 0.539 120 K N -0.358 119.990 120.400 -0.087 0.000 2.211 120 K HA -0.033 4.287 4.320 -0.001 0.000 0.204 120 K C 2.317 178.891 176.600 -0.042 0.000 1.047 120 K CA 0.764 57.028 56.287 -0.038 0.000 0.935 120 K CB -0.190 32.293 32.500 -0.029 0.000 0.728 120 K HN 0.307 nan 8.250 nan 0.000 0.452 121 L N 1.763 122.937 121.223 -0.083 0.000 2.072 121 L HA -0.111 4.228 4.340 -0.001 0.000 0.205 121 L C 1.790 178.625 176.870 -0.058 0.000 1.079 121 L CA 1.712 56.511 54.840 -0.067 0.000 0.752 121 L CB -0.234 41.772 42.059 -0.089 0.000 0.906 121 L HN 0.088 nan 8.230 nan 0.000 0.436 122 E N -0.435 119.727 120.200 -0.063 0.000 2.051 122 E HA -0.287 4.063 4.350 -0.001 0.000 0.192 122 E C 2.018 178.596 176.600 -0.038 0.000 0.991 122 E CA 1.417 57.788 56.400 -0.048 0.000 0.799 122 E CB -0.196 29.477 29.700 -0.046 0.000 0.748 122 E HN 0.628 nan 8.360 nan 0.000 0.449 123 E N 0.773 120.954 120.200 -0.031 0.000 2.049 123 E HA -0.223 4.127 4.350 -0.001 0.000 0.198 123 E C 2.192 178.774 176.600 -0.030 0.000 1.007 123 E CA 1.583 57.971 56.400 -0.019 0.000 0.809 123 E CB 0.052 29.750 29.700 -0.003 0.000 0.749 123 E HN 0.040 nan 8.360 nan 0.000 0.450 124 V N 1.403 121.294 119.914 -0.038 0.000 2.282 124 V HA -0.311 3.809 4.120 -0.001 0.000 0.249 124 V C 2.201 178.243 176.094 -0.086 0.000 1.057 124 V CA 2.409 64.665 62.300 -0.074 0.000 1.032 124 V CB -0.632 31.137 31.823 -0.090 0.000 0.645 124 V HN 0.345 nan 8.190 nan 0.000 0.447 125 E N -0.056 120.103 120.200 -0.068 0.000 2.118 125 E HA -0.214 4.135 4.350 -0.001 0.000 0.195 125 E C 2.082 178.647 176.600 -0.059 0.000 0.992 125 E CA 1.251 57.612 56.400 -0.065 0.000 0.804 125 E CB -0.234 29.436 29.700 -0.051 0.000 0.741 125 E HN 0.612 nan 8.360 nan 0.000 0.458 126 N N 0.632 119.303 118.700 -0.048 0.000 2.270 126 N HA -0.071 4.669 4.740 -0.001 0.000 0.181 126 N C 1.343 176.825 175.510 -0.047 0.000 1.016 126 N CA 0.698 53.725 53.050 -0.039 0.000 0.870 126 N CB -0.163 38.309 38.487 -0.025 0.000 0.979 126 N HN 0.263 nan 8.380 nan 0.000 0.431 127 N N 0.856 119.520 118.700 -0.060 0.000 2.084 127 N HA -0.029 4.711 4.740 -0.001 0.000 0.190 127 N C 1.819 177.263 175.510 -0.110 0.000 1.030 127 N CA 0.648 53.651 53.050 -0.078 0.000 0.849 127 N CB -0.013 38.416 38.487 -0.097 0.000 1.012 127 N HN 0.118 nan 8.380 nan 0.000 0.423 128 L N 0.829 121.980 121.223 -0.120 0.000 2.083 128 L HA -0.116 4.224 4.340 -0.001 0.000 0.209 128 L C 2.395 179.210 176.870 -0.092 0.000 1.083 128 L CA 1.051 55.814 54.840 -0.128 0.000 0.752 128 L CB -0.328 41.657 42.059 -0.125 0.000 0.899 128 L HN 0.163 nan 8.230 nan 0.000 0.433 129 R N -0.673 119.785 120.500 -0.069 0.000 2.073 129 R HA -0.152 4.188 4.340 -0.001 0.000 0.234 129 R C 2.586 178.860 176.300 -0.044 0.000 1.134 129 R CA 1.583 57.653 56.100 -0.050 0.000 0.952 129 R CB -0.575 29.702 30.300 -0.038 0.000 0.850 129 R HN 0.160 nan 8.270 nan 0.000 0.433 130 S N 0.486 116.161 115.700 -0.042 0.000 2.383 130 S HA -0.093 4.377 4.470 -0.001 0.000 0.229 130 S C 1.682 176.261 174.600 -0.036 0.000 1.030 130 S CA 1.278 59.460 58.200 -0.030 0.000 1.002 130 S CB 0.017 63.204 63.200 -0.020 0.000 0.829 130 S HN 0.223 nan 8.310 nan 0.000 0.467 131 M N 0.042 119.602 119.600 -0.065 0.000 2.494 131 M HA 0.221 4.700 4.480 -0.001 0.000 0.232 131 M C 1.324 177.584 176.300 -0.066 0.000 1.137 131 M CA 0.487 55.741 55.300 -0.077 0.000 1.012 131 M CB 0.297 32.804 32.600 -0.155 0.000 1.567 131 M HN 0.422 nan 8.290 nan 0.000 0.486 132 G N 1.003 109.770 108.800 -0.054 0.000 2.168 132 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.257 132 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.257 132 G C 0.994 175.861 174.900 -0.055 0.000 0.997 132 G CA 0.344 45.417 45.100 -0.045 0.000 0.708 132 G HN 0.349 nan 8.290 nan 0.000 0.520 133 K N -1.377 118.977 120.400 -0.077 0.000 2.305 133 K HA 0.300 4.620 4.320 -0.001 0.000 0.199 133 K C 0.774 177.331 176.600 -0.072 0.000 1.047 133 K CA 0.411 56.647 56.287 -0.085 0.000 0.976 133 K CB 0.255 32.681 32.500 -0.124 0.000 0.765 133 K HN 0.493 nan 8.250 nan 0.000 0.474 134 L N -0.200 120.983 121.223 -0.066 0.000 2.408 134 L HA 0.479 4.819 4.340 -0.001 0.000 0.268 134 L C -0.245 176.600 176.870 -0.041 0.000 0.986 134 L CA -0.631 54.176 54.840 -0.054 0.000 0.820 134 L CB 1.772 43.794 42.059 -0.061 0.000 1.303 134 L HN 0.100 nan 8.230 nan 0.000 0.411 135 G N 2.098 110.878 108.800 -0.033 0.000 2.544 135 G HA2 0.180 4.140 3.960 -0.001 0.000 0.242 135 G HA3 0.180 4.140 3.960 -0.001 0.000 0.242 135 G C 0.503 175.388 174.900 -0.025 0.000 1.247 135 G CA -0.271 44.814 45.100 -0.026 0.000 0.840 135 G HN 0.751 nan 8.290 nan 0.000 0.578 136 E N 0.783 120.971 120.200 -0.021 0.000 2.097 136 E HA -0.123 4.227 4.350 -0.001 0.000 0.196 136 E C 1.043 177.633 176.600 -0.017 0.000 1.000 136 E CA 1.163 57.552 56.400 -0.018 0.000 0.804 136 E CB 0.087 29.778 29.700 -0.015 0.000 0.740 136 E HN 0.310 nan 8.360 nan 0.000 0.454 137 K N 0.839 121.230 120.400 -0.015 0.000 3.129 137 K HA 0.206 4.525 4.320 -0.001 0.000 0.224 137 K C -0.622 175.969 176.600 -0.014 0.000 1.249 137 K CA -0.040 56.239 56.287 -0.013 0.000 1.177 137 K CB 0.687 33.181 32.500 -0.010 0.000 1.393 137 K HN -0.013 nan 8.250 nan 0.000 0.459 138 E N 0.062 120.251 120.200 -0.018 0.000 2.314 138 E HA 0.299 4.649 4.350 -0.001 0.000 0.272 138 E C -0.916 175.670 176.600 -0.023 0.000 0.884 138 E CA -0.610 55.778 56.400 -0.019 0.000 0.753 138 E CB 1.358 31.045 29.700 -0.021 0.000 1.213 138 E HN 0.285 nan 8.360 nan 0.000 0.432 139 T N 0.435 114.976 114.554 -0.021 0.000 2.944 139 T HA 0.443 4.792 4.350 -0.001 0.000 0.284 139 T C -0.187 174.498 174.700 -0.026 0.000 1.010 139 T CA -0.914 61.172 62.100 -0.024 0.000 1.025 139 T CB 1.005 69.861 68.868 -0.019 0.000 1.079 139 T HN 0.286 nan 8.240 nan 0.000 0.516 140 L N 1.970 123.175 121.223 -0.030 0.000 2.295 140 L HA 0.418 4.758 4.340 -0.001 0.000 0.288 140 L C 1.415 178.277 176.870 -0.013 0.000 1.079 140 L CA -0.274 54.548 54.840 -0.030 0.000 0.830 140 L CB 0.439 42.473 42.059 -0.042 0.000 1.200 140 L HN 0.839 nan 8.230 nan 0.000 0.438 141 K N 3.994 124.391 120.400 -0.004 0.000 2.009 141 K HA -0.120 4.200 4.320 -0.001 0.000 0.210 141 K C 0.043 176.659 176.600 0.027 0.000 1.049 141 K CA 2.086 58.380 56.287 0.011 0.000 0.929 141 K CB 0.132 32.642 32.500 0.017 0.000 0.714 141 K HN 0.843 nan 8.250 nan 0.000 0.440 142 E N -3.220 117.005 120.200 0.043 0.000 2.427 142 E HA 0.287 4.636 4.350 -0.001 0.000 0.279 142 E C -1.485 175.170 176.600 0.093 0.000 1.120 142 E CA -0.988 55.465 56.400 0.088 0.000 0.869 142 E CB 1.045 30.834 29.700 0.150 0.000 1.393 142 E HN -0.214 nan 8.360 nan 0.000 0.443 143 V N 1.509 121.520 119.914 0.161 0.000 2.250 143 V HA 0.596 4.716 4.120 -0.001 0.000 0.268 143 V C 0.354 176.608 176.094 0.267 0.000 1.043 143 V CA 0.193 62.537 62.300 0.072 0.000 0.814 143 V CB 0.317 32.073 31.823 -0.111 0.000 1.072 143 V HN 0.727 nan 8.190 nan 0.000 0.451 144 G N 1.082 109.964 108.800 0.137 0.000 2.642 144 G HA2 0.361 4.320 3.960 -0.001 0.000 0.291 144 G HA3 0.361 4.320 3.960 -0.001 0.000 0.291 144 G C 1.136 175.813 174.900 -0.372 0.000 1.345 144 G CA 0.101 45.140 45.100 -0.101 0.000 1.043 144 G HN 0.622 nan 8.290 nan 0.000 0.528 145 C N -0.770 118.153 119.300 -0.627 0.000 2.393 145 C HA -0.118 4.341 4.460 -0.001 0.000 0.276 145 C C 2.681 177.592 174.990 -0.132 0.000 1.215 145 C CA 0.680 59.484 59.018 -0.356 0.000 1.743 145 C CB -1.299 26.187 27.740 -0.424 0.000 2.044 145 C HN 0.598 nan 8.230 nan 0.000 0.464 146 I N 1.309 121.798 120.570 -0.134 0.000 2.423 146 I HA -0.212 3.958 4.170 -0.001 0.000 0.254 146 I C 2.076 178.147 176.117 -0.077 0.000 1.151 146 I CA 1.684 62.944 61.300 -0.067 0.000 1.421 146 I CB -0.383 37.587 38.000 -0.050 0.000 1.079 146 I HN 0.415 nan 8.210 nan 0.000 0.431 147 D N 0.140 120.472 120.400 -0.114 0.000 2.091 147 D HA -0.161 4.478 4.640 -0.001 0.000 0.199 147 D C 2.210 178.400 176.300 -0.182 0.000 0.980 147 D CA 1.542 55.462 54.000 -0.135 0.000 0.831 147 D CB -0.251 40.464 40.800 -0.142 0.000 0.987 147 D HN 0.425 nan 8.370 nan 0.000 0.460 148 C N 0.271 119.426 119.300 -0.241 0.000 2.467 148 C HA -0.021 4.439 4.460 -0.001 0.000 0.279 148 C C 2.073 176.806 174.990 -0.429 0.000 1.347 148 C CA 0.188 58.988 59.018 -0.363 0.000 1.748 148 C CB -0.884 26.581 27.740 -0.459 0.000 1.977 148 C HN 0.394 nan 8.230 nan 0.000 0.501 149 H N -0.840 118.143 119.070 -0.144 0.000 2.529 149 H HA 0.299 4.855 4.556 -0.001 0.000 0.277 149 H C 1.173 176.444 175.328 -0.094 0.000 1.004 149 H CA 0.611 56.586 56.048 -0.122 0.000 1.167 149 H CB 0.619 30.301 29.762 -0.134 0.000 1.445 149 H HN 0.352 nan 8.280 nan 0.000 0.554 150 V N -0.931 118.970 119.914 -0.021 0.000 5.313 150 V HA 0.059 4.178 4.120 -0.001 0.000 0.120 150 V C -0.819 175.250 176.094 -0.042 0.000 1.155 150 V CA -0.074 62.216 62.300 -0.016 0.000 1.083 150 V CB 1.302 33.121 31.823 -0.007 0.000 1.455 150 V HN 0.123 nan 8.190 nan 0.000 0.640 151 D N -0.464 119.903 120.400 -0.056 0.000 2.947 151 D HA 0.475 5.115 4.640 -0.001 0.000 0.224 151 D C -0.927 175.321 176.300 -0.088 0.000 1.230 151 D CA -0.206 53.754 54.000 -0.067 0.000 0.871 151 D CB 2.356 43.129 40.800 -0.045 0.000 1.671 151 D HN 0.085 nan 8.370 nan 0.000 0.507 152 V N 4.333 124.181 119.914 -0.110 0.000 2.540 152 V HA 0.138 4.258 4.120 -0.001 0.000 0.297 152 V C 1.021 177.056 176.094 -0.098 0.000 1.024 152 V CA -0.032 62.191 62.300 -0.128 0.000 1.105 152 V CB 0.456 32.181 31.823 -0.162 0.000 0.938 152 V HN 0.858 nan 8.190 nan 0.000 0.482 153 N N 1.621 120.268 118.700 -0.087 0.000 2.735 153 N HA -0.190 4.550 4.740 -0.001 0.000 0.248 153 N C 0.037 175.519 175.510 -0.047 0.000 1.083 153 N CA 1.065 54.077 53.050 -0.062 0.000 0.703 153 N CB -0.820 37.629 38.487 -0.064 0.000 1.005 153 N HN 0.881 nan 8.380 nan 0.000 0.550 154 K N 0.901 121.274 120.400 -0.045 0.000 2.416 154 K HA 0.094 4.414 4.320 -0.001 0.000 0.283 154 K C 1.127 177.715 176.600 -0.020 0.000 1.037 154 K CA 0.092 56.360 56.287 -0.032 0.000 0.995 154 K CB 0.640 33.120 32.500 -0.032 0.000 0.938 154 K HN -0.000 nan 8.250 nan 0.000 0.475 155 K N 2.482 122.874 120.400 -0.014 0.000 2.102 155 K HA 0.041 4.361 4.320 -0.001 0.000 0.208 155 K C -0.054 176.545 176.600 -0.001 0.000 1.027 155 K CA 0.851 57.134 56.287 -0.007 0.000 0.958 155 K CB -0.710 31.786 32.500 -0.007 0.000 0.819 155 K HN 0.845 nan 8.250 nan 0.000 0.453 156 D N 1.906 122.306 120.400 -0.000 0.000 2.349 156 D HA 0.017 4.657 4.640 -0.001 0.000 0.239 156 D C 0.009 176.314 176.300 0.008 0.000 1.315 156 D CA -0.111 53.892 54.000 0.004 0.000 0.937 156 D CB 0.238 41.041 40.800 0.004 0.000 1.133 156 D HN -0.169 nan 8.370 nan 0.000 0.489 157 K N -0.726 119.681 120.400 0.013 0.000 2.380 157 K HA 0.455 4.775 4.320 -0.001 0.000 0.267 157 K C -0.426 176.188 176.600 0.022 0.000 0.990 157 K CA -0.314 55.985 56.287 0.020 0.000 0.946 157 K CB 0.572 33.086 32.500 0.022 0.000 0.937 157 K HN 0.541 nan 8.250 nan 0.000 0.491 158 A N 1.829 124.668 122.820 0.032 0.000 2.365 158 A HA 0.200 4.520 4.320 -0.001 0.000 0.318 158 A C -1.185 176.434 177.584 0.058 0.000 1.091 158 A CA -0.729 51.330 52.037 0.036 0.000 0.763 158 A CB 1.199 20.217 19.000 0.030 0.000 1.248 158 A HN 0.683 nan 8.150 nan 0.000 0.442 159 D N 0.731 121.164 120.400 0.055 0.000 2.347 159 D HA 0.106 4.746 4.640 -0.001 0.000 0.235 159 D C 1.173 177.534 176.300 0.101 0.000 1.149 159 D CA 0.133 54.179 54.000 0.075 0.000 0.850 159 D CB 0.237 41.069 40.800 0.054 0.000 1.061 159 D HN 0.639 nan 8.370 nan 0.000 0.487 160 H N 2.718 121.813 119.070 0.042 0.000 2.319 160 H HA -0.181 4.375 4.556 -0.001 0.000 0.297 160 H C 1.368 176.735 175.328 0.064 0.000 1.097 160 H CA 2.407 58.489 56.048 0.057 0.000 1.285 160 H CB 0.316 30.110 29.762 0.053 0.000 1.368 160 H HN 0.537 nan 8.280 nan 0.000 0.495 161 T N -2.053 112.612 114.554 0.185 0.000 3.035 161 T HA -0.037 4.313 4.350 -0.001 0.000 0.268 161 T C 1.907 176.640 174.700 0.054 0.000 1.109 161 T CA 1.220 63.389 62.100 0.116 0.000 1.119 161 T CB 0.140 69.065 68.868 0.095 0.000 0.900 161 T HN 0.218 nan 8.240 nan 0.000 0.503 162 K N -0.444 119.984 120.400 0.047 0.000 2.450 162 K HA 0.165 4.485 4.320 -0.001 0.000 0.206 162 K C 0.597 177.215 176.600 0.031 0.000 1.148 162 K CA 0.134 56.440 56.287 0.031 0.000 1.014 162 K CB 0.850 33.367 32.500 0.029 0.000 0.966 162 K HN 0.047 nan 8.250 nan 0.000 0.566 163 D N 0.256 120.673 120.400 0.029 0.000 2.454 163 D HA 0.082 4.722 4.640 -0.001 0.000 0.219 163 D C 0.269 176.587 176.300 0.030 0.000 1.081 163 D CA 0.003 54.019 54.000 0.026 0.000 0.867 163 D CB 0.675 41.487 40.800 0.021 0.000 1.054 163 D HN 0.045 nan 8.370 nan 0.000 0.500 164 I N 2.973 123.548 120.570 0.010 0.000 2.648 164 I HA 0.053 4.222 4.170 -0.001 0.000 0.284 164 I C 1.053 177.284 176.117 0.191 0.000 1.153 164 I CA 0.366 61.687 61.300 0.035 0.000 1.426 164 I CB 0.174 38.112 38.000 -0.103 0.000 1.381 164 I HN 0.029 nan 8.210 nan 0.000 0.571 165 R N 6.008 126.588 120.500 0.133 0.000 2.905 165 R HA 0.715 5.055 4.340 -0.001 0.000 0.260 165 R C -1.358 174.889 176.300 -0.090 0.000 1.086 165 R CA -0.994 55.150 56.100 0.074 0.000 0.978 165 R CB 1.717 32.039 30.300 0.036 0.000 1.215 165 R HN 0.259 nan 8.270 nan 0.000 0.480 166 M N 1.581 121.015 119.600 -0.276 0.000 2.149 166 M HA 0.368 4.848 4.480 -0.001 0.000 0.342 166 M C -2.405 173.793 176.300 -0.170 0.000 1.068 166 M CA -2.740 52.417 55.300 -0.238 0.000 0.991 166 M CB 1.182 33.575 32.600 -0.345 0.000 1.596 166 M HN 0.439 nan 8.290 nan 0.000 0.439 167 P HA 0.079 nan 4.420 nan 0.000 0.260 167 P C -0.199 177.020 177.300 -0.134 0.000 1.207 167 P CA 0.253 63.218 63.100 -0.224 0.000 0.780 167 P CB 0.075 31.577 31.700 -0.330 0.000 0.789 168 T N 0.009 114.500 114.554 -0.105 0.000 2.897 168 T HA 0.511 4.861 4.350 -0.001 0.000 0.278 168 T C 1.540 176.165 174.700 -0.126 0.000 0.981 168 T CA -0.319 61.749 62.100 -0.052 0.000 0.973 168 T CB 0.928 69.816 68.868 0.034 0.000 1.092 168 T HN 0.185 nan 8.240 nan 0.000 0.543 169 A N 1.392 124.147 122.820 -0.108 0.000 1.927 169 A HA -0.232 4.088 4.320 -0.001 0.000 0.220 169 A C 2.058 179.183 177.584 -0.766 0.000 1.185 169 A CA 2.273 54.121 52.037 -0.314 0.000 0.639 169 A CB -1.275 17.596 19.000 -0.215 0.000 0.820 169 A HN 1.010 nan 8.150 nan 0.000 0.451 170 D N -1.385 118.509 120.400 -0.843 0.000 2.219 170 D HA -0.109 4.530 4.640 -0.001 0.000 0.205 170 D C 1.579 177.641 176.300 -0.396 0.000 0.970 170 D CA 1.638 55.089 54.000 -0.914 0.000 0.851 170 D CB -0.990 39.529 40.800 -0.469 0.000 0.943 170 D HN 0.367 nan 8.370 nan 0.000 0.488 171 T N 0.458 114.842 114.554 -0.284 0.000 2.777 171 T HA -0.107 4.243 4.350 -0.001 0.000 0.266 171 T C 2.228 176.768 174.700 -0.267 0.000 1.040 171 T CA 1.376 63.344 62.100 -0.219 0.000 1.141 171 T CB -0.416 68.329 68.868 -0.205 0.000 0.868 171 T HN 0.339 nan 8.240 nan 0.000 0.444 172 C N 1.427 120.556 119.300 -0.285 0.000 2.457 172 C HA 0.148 4.608 4.460 -0.001 0.000 0.278 172 C C 3.070 177.927 174.990 -0.222 0.000 1.309 172 C CA 0.005 58.889 59.018 -0.224 0.000 1.735 172 C CB -1.556 26.118 27.740 -0.110 0.000 1.992 172 C HN 0.672 nan 8.230 nan 0.000 0.493 173 G N 0.762 109.377 108.800 -0.309 0.000 2.479 173 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.220 173 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.220 173 G C 1.551 176.407 174.900 -0.073 0.000 1.115 173 G CA 1.618 46.614 45.100 -0.174 0.000 0.757 173 G HN 0.534 nan 8.290 nan 0.000 0.560 174 T N -0.313 114.081 114.554 -0.267 0.000 2.833 174 T HA -0.139 4.211 4.350 -0.001 0.000 0.269 174 T C 2.243 176.705 174.700 -0.397 0.000 1.054 174 T CA 1.334 63.113 62.100 -0.534 0.000 1.135 174 T CB -0.198 68.411 68.868 -0.433 0.000 0.869 174 T HN 0.439 nan 8.240 nan 0.000 0.466 175 C N -0.437 118.642 119.300 -0.367 0.000 2.478 175 C HA 0.181 4.641 4.460 -0.001 0.000 0.397 175 C C 1.254 176.038 174.990 -0.344 0.000 1.360 175 C CA -0.508 58.266 59.018 -0.407 0.000 2.191 175 C CB -0.439 26.945 27.740 -0.594 0.000 2.654 175 C HN 0.505 nan 8.230 nan 0.000 0.548 176 H N 1.692 120.704 119.070 -0.097 0.000 2.672 176 H HA 0.254 4.810 4.556 -0.000 0.000 0.262 176 H C 1.382 176.715 175.328 0.008 0.000 1.577 176 H CA -0.095 55.916 56.048 -0.061 0.000 1.183 176 H CB -0.425 29.285 29.762 -0.087 0.000 1.546 176 H HN 0.432 nan 8.280 nan 0.000 0.502 177 L N 0.197 121.487 121.223 0.112 0.000 1.989 177 L HA -0.255 4.085 4.340 -0.001 0.000 0.211 177 L C 2.789 179.734 176.870 0.126 0.000 1.071 177 L CA 1.403 56.347 54.840 0.174 0.000 0.749 177 L CB -0.077 42.057 42.059 0.125 0.000 0.890 177 L HN 0.331 nan 8.230 nan 0.000 0.431 178 R N -0.113 120.429 120.500 0.070 0.000 2.113 178 R HA -0.265 4.075 4.340 -0.001 0.000 0.244 178 R C 2.012 178.297 176.300 -0.025 0.000 1.142 178 R CA 2.230 58.344 56.100 0.024 0.000 0.953 178 R CB -0.047 30.265 30.300 0.020 0.000 0.860 178 R HN 0.336 nan 8.270 nan 0.000 0.438 179 E N -0.352 119.810 120.200 -0.064 0.000 2.072 179 E HA -0.138 4.212 4.350 -0.001 0.000 0.190 179 E C 1.511 178.095 176.600 -0.028 0.000 0.982 179 E CA 1.154 57.412 56.400 -0.237 0.000 0.803 179 E CB -0.392 29.060 29.700 -0.414 0.000 0.755 179 E HN 0.288 nan 8.360 nan 0.000 0.453 180 F N 1.307 121.200 119.950 -0.095 0.000 2.095 180 F HA -0.154 4.373 4.527 -0.001 0.000 0.298 180 F C 2.072 177.818 175.800 -0.090 0.000 1.104 180 F CA 1.499 59.448 58.000 -0.084 0.000 1.232 180 F CB -0.838 38.117 39.000 -0.075 0.000 0.987 180 F HN 0.024 nan 8.300 nan 0.000 0.475 181 A N -0.133 122.566 122.820 -0.201 0.000 1.933 181 A HA -0.179 4.141 4.320 -0.001 0.000 0.218 181 A C 2.159 179.612 177.584 -0.218 0.000 1.175 181 A CA 1.693 53.532 52.037 -0.330 0.000 0.628 181 A CB -0.864 18.001 19.000 -0.225 0.000 0.814 181 A HN 0.550 nan 8.150 nan 0.000 0.444 182 E N -0.904 119.234 120.200 -0.104 0.000 2.077 182 E HA -0.176 4.173 4.350 -0.001 0.000 0.193 182 E C 2.355 178.943 176.600 -0.021 0.000 0.989 182 E CA 0.829 57.202 56.400 -0.045 0.000 0.800 182 E CB -0.132 29.580 29.700 0.021 0.000 0.746 182 E HN 0.406 nan 8.360 nan 0.000 0.452 183 R N 1.024 121.532 120.500 0.013 0.000 2.073 183 R HA -0.108 4.232 4.340 -0.001 0.000 0.229 183 R C 1.797 178.077 176.300 -0.033 0.000 1.120 183 R CA 1.036 57.170 56.100 0.057 0.000 0.967 183 R CB 0.009 30.400 30.300 0.152 0.000 0.862 183 R HN 0.144 nan 8.270 nan 0.000 0.436 184 E N 0.568 120.664 120.200 -0.173 0.000 2.204 184 E HA -0.100 4.250 4.350 -0.001 0.000 0.194 184 E C 1.648 178.148 176.600 -0.166 0.000 0.989 184 E CA 1.311 57.577 56.400 -0.224 0.000 0.824 184 E CB -0.054 29.346 29.700 -0.501 0.000 0.756 184 E HN 0.392 nan 8.360 nan 0.000 0.477 185 S N 0.337 115.939 115.700 -0.163 0.000 2.547 185 S HA -0.085 4.385 4.470 -0.001 0.000 0.235 185 S C 1.560 176.102 174.600 -0.097 0.000 0.980 185 S CA 0.561 58.679 58.200 -0.137 0.000 0.941 185 S CB -0.144 62.974 63.200 -0.136 0.000 0.763 185 S HN 0.233 nan 8.310 nan 0.000 0.532 186 E N 1.385 121.542 120.200 -0.072 0.000 2.150 186 E HA -0.063 4.287 4.350 -0.001 0.000 0.193 186 E C 2.302 178.883 176.600 -0.032 0.000 0.985 186 E CA 0.747 57.114 56.400 -0.056 0.000 0.814 186 E CB -0.102 29.581 29.700 -0.028 0.000 0.752 186 E HN 0.606 nan 8.360 nan 0.000 0.466 187 R N 0.858 121.347 120.500 -0.018 0.000 2.120 187 R HA -0.118 4.222 4.340 -0.001 0.000 0.234 187 R C 1.478 177.784 176.300 0.009 0.000 1.123 187 R CA 1.365 57.474 56.100 0.015 0.000 0.975 187 R CB -0.068 30.244 30.300 0.018 0.000 0.866 187 R HN 0.261 nan 8.270 nan 0.000 0.446 188 D N -0.693 119.691 120.400 -0.027 0.000 2.277 188 D HA -0.044 4.595 4.640 -0.001 0.000 0.209 188 D C 1.703 177.981 176.300 -0.036 0.000 0.970 188 D CA 1.507 55.491 54.000 -0.027 0.000 0.874 188 D CB 0.198 40.968 40.800 -0.049 0.000 0.982 188 D HN 0.325 nan 8.370 nan 0.000 0.504 189 T N -0.796 113.716 114.554 -0.069 0.000 3.009 189 T HA 0.040 4.389 4.350 -0.001 0.000 0.258 189 T C 1.171 175.803 174.700 -0.113 0.000 1.063 189 T CA -0.044 61.992 62.100 -0.107 0.000 1.139 189 T CB 0.001 68.767 68.868 -0.171 0.000 0.890 189 T HN -0.136 nan 8.240 nan 0.000 0.471 190 M N 3.322 122.865 119.600 -0.095 0.000 2.974 190 M HA 0.448 4.927 4.480 -0.001 0.000 0.301 190 M C -1.555 174.718 176.300 -0.046 0.000 1.409 190 M CA -0.926 54.298 55.300 -0.127 0.000 1.515 190 M CB -0.498 32.050 32.600 -0.087 0.000 1.163 190 M HN -0.026 nan 8.290 nan 0.000 0.520 191 V N 4.491 124.377 119.914 -0.045 0.000 2.443 191 V HA 0.420 4.540 4.120 -0.001 0.000 0.293 191 V C -1.020 175.113 176.094 0.065 0.000 1.021 191 V CA -0.744 61.606 62.300 0.084 0.000 0.848 191 V CB 1.103 32.981 31.823 0.091 0.000 0.998 191 V HN 0.719 nan 8.190 nan 0.000 0.424 192 W N 6.348 127.688 121.300 0.067 0.000 2.261 192 W HA 0.424 5.084 4.660 -0.000 0.000 0.323 192 W C -0.878 175.496 176.519 -0.242 0.000 1.243 192 W CA -1.957 55.297 57.345 -0.151 0.000 1.210 192 W CB 0.205 29.592 29.460 -0.123 0.000 1.149 192 W HN 0.370 nan 8.180 nan 0.000 0.562 193 P HA -0.147 nan 4.420 nan 0.000 0.225 193 P C -0.270 176.964 177.300 -0.111 0.000 1.148 193 P CA 1.532 64.499 63.100 -0.222 0.000 0.779 193 P CB 0.388 31.840 31.700 -0.414 0.000 0.780 194 N N -1.208 117.437 118.700 -0.090 0.000 2.377 194 N HA 0.324 5.063 4.740 -0.001 0.000 0.259 194 N C 0.678 176.151 175.510 -0.062 0.000 1.332 194 N CA 0.243 53.249 53.050 -0.073 0.000 0.877 194 N CB 0.414 38.841 38.487 -0.101 0.000 1.299 194 N HN -0.021 nan 8.380 nan 0.000 0.501 195 G N 1.017 109.810 108.800 -0.011 0.000 2.233 195 G HA2 -0.401 3.559 3.960 -0.001 0.000 0.270 195 G HA3 -0.401 3.559 3.960 -0.001 0.000 0.270 195 G C 0.932 175.741 174.900 -0.152 0.000 1.011 195 G CA 0.783 45.865 45.100 -0.029 0.000 0.762 195 G HN 0.361 nan 8.290 nan 0.000 0.511 196 Q N -1.986 117.667 119.800 -0.245 0.000 2.181 196 Q HA 0.051 4.390 4.340 -0.001 0.000 0.205 196 Q C 0.958 176.509 176.000 -0.748 0.000 0.980 196 Q CA 1.729 57.237 55.803 -0.492 0.000 0.862 196 Q CB 0.065 28.478 28.738 -0.542 0.000 0.905 196 Q HN 0.818 nan 8.270 nan 0.000 0.429 197 W N -1.576 119.311 121.300 -0.688 0.000 3.031 197 W HA 0.397 5.057 4.660 -0.000 0.000 0.337 197 W C -2.387 174.033 176.519 -0.164 0.000 1.187 197 W CA -2.569 54.470 57.345 -0.511 0.000 1.166 197 W CB 1.039 30.044 29.460 -0.759 0.000 1.437 197 W HN -0.306 nan 8.180 nan 0.000 0.551 198 P HA 0.184 nan 4.420 nan 0.000 0.271 198 P C -0.492 176.966 177.300 0.263 0.000 1.216 198 P CA -0.085 63.134 63.100 0.198 0.000 0.771 198 P CB 0.431 32.231 31.700 0.167 0.000 0.864 199 A N 3.479 126.425 122.820 0.210 0.000 2.561 199 A HA 0.371 4.690 4.320 -0.001 0.000 0.251 199 A C 1.483 179.170 177.584 0.171 0.000 1.062 199 A CA 0.816 52.977 52.037 0.206 0.000 0.761 199 A CB -1.481 17.603 19.000 0.139 0.000 0.986 199 A HN 0.925 nan 8.150 nan 0.000 0.510 200 G N 2.170 111.070 108.800 0.168 0.000 2.132 200 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.228 200 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.228 200 G C 0.076 175.044 174.900 0.114 0.000 1.000 200 G CA 0.480 45.645 45.100 0.109 0.000 0.693 200 G HN 1.040 nan 8.290 nan 0.000 0.515 201 R N -0.560 120.050 120.500 0.183 0.000 2.707 201 R HA 0.530 4.869 4.340 -0.001 0.000 0.272 201 R C -3.041 173.339 176.300 0.133 0.000 1.011 201 R CA -1.949 54.221 56.100 0.118 0.000 0.893 201 R CB 2.199 32.578 30.300 0.130 0.000 1.233 201 R HN 0.037 nan 8.270 nan 0.000 0.464 202 P HA 0.194 nan 4.420 nan 0.000 0.275 202 P C -0.947 176.279 177.300 -0.123 0.000 1.228 202 P CA -0.183 62.784 63.100 -0.222 0.000 0.786 202 P CB 1.282 32.737 31.700 -0.408 0.000 0.927 203 S N 0.334 115.969 115.700 -0.109 0.000 2.655 203 S HA 0.297 4.767 4.470 -0.001 0.000 0.266 203 S C 0.136 174.675 174.600 -0.102 0.000 1.149 203 S CA -0.551 57.557 58.200 -0.153 0.000 0.818 203 S CB 0.463 63.626 63.200 -0.061 0.000 1.130 203 S HN 0.476 nan 8.310 nan 0.000 0.476 204 H N -0.161 118.925 119.070 0.027 0.000 2.525 204 H HA 0.381 4.936 4.556 -0.001 0.000 0.275 204 H C 2.181 177.558 175.328 0.081 0.000 0.984 204 H CA 0.688 56.762 56.048 0.043 0.000 1.264 204 H CB 0.079 29.859 29.762 0.030 0.000 1.432 204 H HN 0.706 nan 8.280 nan 0.000 0.549 205 A N 0.666 123.595 122.820 0.182 0.000 2.015 205 A HA -0.011 4.309 4.320 -0.001 0.000 0.219 205 A C 1.497 179.186 177.584 0.175 0.000 1.163 205 A CA 1.008 53.146 52.037 0.169 0.000 0.646 205 A CB -0.014 19.048 19.000 0.104 0.000 0.806 205 A HN 0.337 nan 8.150 nan 0.000 0.448 206 L N 0.113 121.423 121.223 0.144 0.000 3.289 206 L HA 0.125 4.465 4.340 -0.001 0.000 0.291 206 L C 0.918 177.873 176.870 0.142 0.000 1.279 206 L CA 0.193 55.115 54.840 0.137 0.000 1.025 206 L CB 0.491 42.615 42.059 0.108 0.000 1.413 206 L HN 0.421 nan 8.230 nan 0.000 0.593 207 D N -0.122 120.387 120.400 0.183 0.000 2.183 207 D HA -0.279 4.361 4.640 -0.001 0.000 0.203 207 D C 1.816 178.284 176.300 0.280 0.000 0.969 207 D CA 1.212 55.358 54.000 0.243 0.000 0.842 207 D CB -0.048 40.874 40.800 0.203 0.000 0.957 207 D HN 0.380 nan 8.370 nan 0.000 0.484 208 Y N 1.641 121.992 120.300 0.086 0.000 2.286 208 Y HA -0.054 4.496 4.550 -0.000 0.000 0.293 208 Y C 2.294 178.133 175.900 -0.102 0.000 1.124 208 Y CA 1.826 59.916 58.100 -0.018 0.000 1.178 208 Y CB -0.327 38.130 38.460 -0.006 0.000 1.010 208 Y HN -0.067 nan 8.280 nan 0.000 0.536 209 T N 0.488 115.045 114.554 0.004 0.000 2.788 209 T HA -0.178 4.172 4.350 -0.001 0.000 0.268 209 T C 2.082 176.689 174.700 -0.155 0.000 1.044 209 T CA 1.321 63.375 62.100 -0.077 0.000 1.139 209 T CB -0.628 68.264 68.868 0.039 0.000 0.867 209 T HN 0.465 nan 8.240 nan 0.000 0.454 210 A N 1.671 124.429 122.820 -0.104 0.000 1.969 210 A HA -0.086 4.234 4.320 -0.001 0.000 0.218 210 A C 2.251 179.646 177.584 -0.314 0.000 1.169 210 A CA 1.352 53.319 52.037 -0.117 0.000 0.635 210 A CB -0.629 18.373 19.000 0.004 0.000 0.810 210 A HN 0.551 nan 8.150 nan 0.000 0.445 211 N N 0.579 118.955 118.700 -0.539 0.000 2.135 211 N HA -0.111 4.629 4.740 -0.001 0.000 0.186 211 N C 1.893 176.824 175.510 -0.965 0.000 1.027 211 N CA 1.737 54.248 53.050 -0.897 0.000 0.849 211 N CB -0.183 37.647 38.487 -1.096 0.000 1.002 211 N HN 0.633 nan 8.380 nan 0.000 0.425 212 I N -1.400 118.558 120.570 -1.019 0.000 2.830 212 I HA 0.015 4.184 4.170 -0.001 0.000 0.263 212 I C 0.856 176.843 176.117 -0.216 0.000 1.230 212 I CA 1.109 61.920 61.300 -0.816 0.000 1.480 212 I CB -0.146 37.456 38.000 -0.664 0.000 1.095 212 I HN -0.111 nan 8.210 nan 0.000 0.455 213 E N 1.494 121.568 120.200 -0.210 0.000 2.489 213 E HA 0.103 4.453 4.350 -0.001 0.000 0.193 213 E C 0.179 176.741 176.600 -0.064 0.000 1.057 213 E CA 0.188 56.544 56.400 -0.073 0.000 0.866 213 E CB 0.074 29.736 29.700 -0.063 0.000 0.916 213 E HN 0.395 nan 8.360 nan 0.000 0.500 214 T N 1.686 116.182 114.554 -0.097 0.000 2.739 214 T HA 0.086 4.436 4.350 -0.001 0.000 0.298 214 T C 1.293 176.029 174.700 0.060 0.000 0.929 214 T CA -0.029 62.041 62.100 -0.050 0.000 1.014 214 T CB 1.063 69.873 68.868 -0.095 0.000 0.914 214 T HN 0.033 nan 8.240 nan 0.000 0.509 215 T N 3.193 117.766 114.554 0.030 0.000 2.620 215 T HA -0.201 4.148 4.350 -0.001 0.000 0.267 215 T C 2.297 177.011 174.700 0.023 0.000 1.044 215 T CA 1.779 63.884 62.100 0.009 0.000 1.161 215 T CB -0.469 68.380 68.868 -0.032 0.000 0.862 215 T HN 0.543 nan 8.240 nan 0.000 0.438 216 V N -0.214 119.747 119.914 0.078 0.000 2.282 216 V HA -0.225 3.894 4.120 -0.001 0.000 0.249 216 V C 2.028 178.134 176.094 0.020 0.000 1.057 216 V CA 1.932 64.273 62.300 0.069 0.000 1.032 216 V CB -1.159 30.768 31.823 0.174 0.000 0.645 216 V HN 0.622 nan 8.190 nan 0.000 0.447 217 W N 1.212 122.439 121.300 -0.122 0.000 2.338 217 W HA -0.197 4.463 4.660 -0.000 0.000 0.304 217 W C 2.476 178.882 176.519 -0.189 0.000 1.212 217 W CA 2.428 59.650 57.345 -0.204 0.000 1.264 217 W CB -0.290 28.998 29.460 -0.287 0.000 1.142 217 W HN 0.206 nan 8.180 nan 0.000 0.512 218 A N -0.878 121.920 122.820 -0.037 0.000 2.016 218 A HA -0.102 4.217 4.320 -0.001 0.000 0.217 218 A C 1.952 179.515 177.584 -0.035 0.000 1.162 218 A CA 2.174 54.179 52.037 -0.053 0.000 0.662 218 A CB -1.351 17.807 19.000 0.264 0.000 0.812 218 A HN 0.397 nan 8.150 nan 0.000 0.450 219 T N -1.960 112.543 114.554 -0.084 0.000 3.031 219 T HA 0.159 4.509 4.350 -0.001 0.000 0.254 219 T C 1.110 175.767 174.700 -0.072 0.000 1.060 219 T CA 0.487 62.535 62.100 -0.086 0.000 1.135 219 T CB -0.629 68.137 68.868 -0.170 0.000 0.896 219 T HN 0.521 nan 8.240 nan 0.000 0.472 220 M N 2.209 121.760 119.600 -0.083 0.000 2.238 220 M HA 0.300 4.780 4.480 -0.001 0.000 0.350 220 M C -1.678 174.601 176.300 -0.034 0.000 1.321 220 M CA -1.568 53.725 55.300 -0.011 0.000 1.097 220 M CB 0.790 33.412 32.600 0.038 0.000 1.713 220 M HN -0.155 nan 8.290 nan 0.000 0.455 221 P HA -0.114 nan 4.420 nan 0.000 0.223 221 P C -0.210 177.088 177.300 -0.003 0.000 1.151 221 P CA 1.252 64.364 63.100 0.019 0.000 0.787 221 P CB 0.057 31.792 31.700 0.058 0.000 0.788 222 Q N 0.550 120.354 119.800 0.007 0.000 2.815 222 Q HA 0.101 4.441 4.340 -0.001 0.000 0.235 222 Q C 1.355 177.328 176.000 -0.045 0.000 1.354 222 Q CA 0.024 55.829 55.803 0.004 0.000 0.953 222 Q CB -0.120 28.643 28.738 0.042 0.000 1.613 222 Q HN 0.009 nan 8.270 nan 0.000 0.572 223 R N 0.974 121.434 120.500 -0.067 0.000 2.120 223 R HA -0.139 4.201 4.340 -0.001 0.000 0.234 223 R C 0.958 177.232 176.300 -0.043 0.000 1.123 223 R CA 1.003 57.036 56.100 -0.111 0.000 0.975 223 R CB -0.022 30.228 30.300 -0.085 0.000 0.866 223 R HN 0.459 nan 8.270 nan 0.000 0.446 224 E N 0.234 120.435 120.200 0.003 0.000 2.072 224 E HA -0.063 4.286 4.350 -0.001 0.000 0.191 224 E C 2.116 178.750 176.600 0.056 0.000 0.985 224 E CA 0.796 57.220 56.400 0.040 0.000 0.801 224 E CB -0.287 29.439 29.700 0.042 0.000 0.750 224 E HN -0.019 nan 8.360 nan 0.000 0.452 225 V N 0.980 120.925 119.914 0.051 0.000 2.261 225 V HA -0.267 3.853 4.120 -0.001 0.000 0.246 225 V C 2.234 178.375 176.094 0.079 0.000 1.047 225 V CA 1.879 64.229 62.300 0.083 0.000 1.015 225 V CB -0.927 30.958 31.823 0.103 0.000 0.642 225 V HN 0.354 nan 8.190 nan 0.000 0.446 226 A N -0.394 122.431 122.820 0.008 0.000 2.032 226 A HA -0.283 4.037 4.320 -0.001 0.000 0.221 226 A C 2.125 179.824 177.584 0.192 0.000 1.165 226 A CA 2.129 54.151 52.037 -0.026 0.000 0.645 226 A CB -0.529 18.258 19.000 -0.355 0.000 0.807 226 A HN 0.557 nan 8.150 nan 0.000 0.453 227 E N -0.164 120.132 120.200 0.160 0.000 2.204 227 E HA -0.024 4.326 4.350 -0.001 0.000 0.194 227 E C 1.909 178.636 176.600 0.210 0.000 0.989 227 E CA 0.973 57.517 56.400 0.241 0.000 0.824 227 E CB -0.633 29.170 29.700 0.172 0.000 0.756 227 E HN 0.473 nan 8.360 nan 0.000 0.477 228 G N -0.763 108.137 108.800 0.167 0.000 2.535 228 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.218 228 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.218 228 G C 1.469 176.470 174.900 0.169 0.000 1.122 228 G CA 0.943 46.135 45.100 0.154 0.000 0.769 228 G HN 0.374 nan 8.290 nan 0.000 0.549 229 C N 0.098 119.505 119.300 0.179 0.000 2.504 229 C HA 0.088 4.548 4.460 -0.001 0.000 0.279 229 C C 3.071 178.164 174.990 0.171 0.000 1.358 229 C CA 1.093 60.211 59.018 0.166 0.000 1.747 229 C CB -0.529 27.253 27.740 0.069 0.000 2.037 229 C HN 0.447 nan 8.230 nan 0.000 0.503 230 T N 1.649 116.287 114.554 0.140 0.000 2.788 230 T HA -0.158 4.191 4.350 -0.001 0.000 0.268 230 T C 1.723 176.546 174.700 0.205 0.000 1.044 230 T CA 1.340 63.519 62.100 0.132 0.000 1.139 230 T CB -0.292 68.709 68.868 0.221 0.000 0.867 230 T HN 0.484 nan 8.240 nan 0.000 0.454 231 M N 0.539 120.248 119.600 0.181 0.000 2.279 231 M HA -0.053 4.426 4.480 -0.001 0.000 0.264 231 M C 1.892 178.256 176.300 0.107 0.000 1.062 231 M CA 0.976 56.361 55.300 0.140 0.000 1.099 231 M CB -0.636 32.036 32.600 0.120 0.000 1.394 231 M HN 0.312 nan 8.290 nan 0.000 0.426 232 C N -0.981 118.393 119.300 0.125 0.000 2.697 232 C HA 0.055 4.514 4.460 -0.001 0.000 0.267 232 C C 1.424 176.329 174.990 -0.142 0.000 1.278 232 C CA 0.022 59.043 59.018 0.005 0.000 1.708 232 C CB -1.323 26.419 27.740 0.003 0.000 1.860 232 C HN 0.425 nan 8.230 nan 0.000 0.589 233 H N -0.259 118.844 119.070 0.055 0.000 2.510 233 H HA 0.085 4.641 4.556 -0.001 0.000 0.266 233 H C 1.450 176.864 175.328 0.145 0.000 1.146 233 H CA 0.521 56.614 56.048 0.075 0.000 0.993 233 H CB 0.261 30.022 29.762 -0.001 0.000 1.727 233 H HN 0.552 nan 8.280 nan 0.000 0.590 234 T N -2.729 111.918 114.554 0.155 0.000 3.065 234 T HA -0.042 4.307 4.350 -0.001 0.000 0.252 234 T C 1.634 176.369 174.700 0.058 0.000 1.099 234 T CA -0.126 62.030 62.100 0.093 0.000 1.063 234 T CB 0.276 69.181 68.868 0.061 0.000 0.948 234 T HN 0.152 nan 8.240 nan 0.000 0.506 235 N N 2.122 120.851 118.700 0.050 0.000 2.182 235 N HA -0.232 4.507 4.740 -0.001 0.000 0.192 235 N C 1.842 177.409 175.510 0.095 0.000 1.007 235 N CA 1.693 54.758 53.050 0.024 0.000 0.873 235 N CB -0.323 38.148 38.487 -0.026 0.000 0.998 235 N HN 0.670 nan 8.380 nan 0.000 0.436 236 Q N 0.505 120.395 119.800 0.150 0.000 2.079 236 Q HA -0.076 4.264 4.340 -0.001 0.000 0.200 236 Q C 1.015 177.154 176.000 0.232 0.000 0.974 236 Q CA 1.207 57.142 55.803 0.220 0.000 0.840 236 Q CB 0.144 29.022 28.738 0.234 0.000 0.898 236 Q HN 0.322 nan 8.270 nan 0.000 0.430 237 N N 0.787 119.540 118.700 0.089 0.000 2.290 237 N HA -0.013 4.727 4.740 -0.001 0.000 0.179 237 N C -0.216 175.330 175.510 0.059 0.000 1.016 237 N CA 1.024 54.100 53.050 0.044 0.000 0.871 237 N CB 0.206 38.601 38.487 -0.154 0.000 0.987 237 N HN 0.323 nan 8.380 nan 0.000 0.431 238 K N -1.110 119.312 120.400 0.037 0.000 2.469 238 K HA 0.478 4.798 4.320 -0.001 0.000 0.254 238 K C -0.703 175.913 176.600 0.026 0.000 0.939 238 K CA -0.684 55.617 56.287 0.022 0.000 0.812 238 K CB 1.631 34.143 32.500 0.021 0.000 1.301 238 K HN -0.198 nan 8.250 nan 0.000 0.433 239 C N 1.626 120.947 119.300 0.034 0.000 2.693 239 C HA 0.070 4.529 4.460 -0.001 0.000 0.286 239 C C 0.584 175.644 174.990 0.117 0.000 1.277 239 C CA -0.164 58.892 59.018 0.063 0.000 1.705 239 C CB -1.709 26.091 27.740 0.099 0.000 1.879 239 C HN 0.944 nan 8.230 nan 0.000 0.607 240 D N -0.127 120.353 120.400 0.132 0.000 2.370 240 D HA -0.016 4.624 4.640 -0.001 0.000 0.230 240 D C 0.841 177.124 176.300 -0.027 0.000 1.143 240 D CA 0.180 54.281 54.000 0.169 0.000 0.834 240 D CB -0.856 40.039 40.800 0.160 0.000 0.944 240 D HN 0.450 nan 8.370 nan 0.000 0.504 241 N N -0.717 117.922 118.700 -0.103 0.000 2.197 241 N HA -0.040 4.700 4.740 -0.001 0.000 0.184 241 N C 1.180 176.571 175.510 -0.198 0.000 1.030 241 N CA 1.085 54.050 53.050 -0.141 0.000 0.851 241 N CB 0.017 38.421 38.487 -0.138 0.000 1.003 241 N HN 0.129 nan 8.380 nan 0.000 0.430 242 C N 0.201 119.306 119.300 -0.324 0.000 2.500 242 C HA 0.003 4.462 4.460 -0.001 0.000 0.279 242 C C 0.429 175.292 174.990 -0.212 0.000 1.288 242 C CA 0.303 59.141 59.018 -0.300 0.000 1.710 242 C CB -1.287 26.237 27.740 -0.361 0.000 2.052 242 C HN 0.539 nan 8.230 nan 0.000 0.488 243 H N 0.588 119.652 119.070 -0.011 0.000 2.661 243 H HA 0.462 5.018 4.556 -0.000 0.000 0.290 243 H C 0.322 175.628 175.328 -0.036 0.000 1.082 243 H CA -0.420 55.630 56.048 0.002 0.000 1.234 243 H CB -0.330 29.480 29.762 0.080 0.000 1.387 243 H HN 0.250 nan 8.280 nan 0.000 0.476 244 T N 0.589 115.101 114.554 -0.071 0.000 2.795 244 T HA 0.063 4.413 4.350 -0.001 0.000 0.314 244 T C 0.720 175.023 174.700 -0.662 0.000 1.069 244 T CA -0.994 60.962 62.100 -0.241 0.000 1.071 244 T CB 0.774 69.536 68.868 -0.177 0.000 0.988 244 T HN 0.653 nan 8.240 nan 0.000 0.543 245 R N 1.351 121.401 120.500 -0.750 0.000 2.500 245 R HA -0.068 4.271 4.340 -0.001 0.000 0.281 245 R C 1.041 176.540 176.300 -1.336 0.000 0.953 245 R CA 1.317 56.659 56.100 -1.263 0.000 1.108 245 R CB -0.358 29.365 30.300 -0.963 0.000 0.901 245 R HN 1.081 nan 8.270 nan 0.000 0.410 246 H N -0.492 117.851 119.070 -1.212 0.000 4.912 246 H HA -0.310 4.246 4.556 -0.001 0.000 0.092 246 H C 1.213 176.445 175.328 -0.161 0.000 0.587 246 H CA 1.962 57.733 56.048 -0.461 0.000 1.168 246 H CB -0.495 28.922 29.762 -0.575 0.000 0.574 246 H HN 0.774 nan 8.280 nan 0.000 0.652 247 E N 0.439 120.475 120.200 -0.273 0.000 2.307 247 E HA 0.053 4.403 4.350 -0.001 0.000 0.195 247 E C -0.160 176.432 176.600 -0.012 0.000 0.975 247 E CA 0.360 56.724 56.400 -0.061 0.000 0.878 247 E CB 0.374 30.037 29.700 -0.061 0.000 0.845 247 E HN 0.347 nan 8.360 nan 0.000 0.488 248 F N 1.357 121.303 119.950 -0.007 0.000 2.925 248 F HA -0.244 4.282 4.527 -0.000 0.000 0.239 248 F C 0.236 175.971 175.800 -0.108 0.000 1.009 248 F CA 0.689 58.671 58.000 -0.029 0.000 0.847 248 F CB -2.139 36.855 39.000 -0.010 0.000 0.719 248 F HN -0.142 nan 8.300 nan 0.000 0.826 249 S N 0.107 115.832 115.700 0.042 0.000 2.528 249 S HA 0.618 5.088 4.470 -0.001 0.000 0.277 249 S C 1.174 175.798 174.600 0.041 0.000 1.297 249 S CA -0.034 58.173 58.200 0.011 0.000 1.052 249 S CB 1.291 64.491 63.200 -0.000 0.000 0.917 249 S HN 0.488 nan 8.310 nan 0.000 0.492 250 A N 4.767 127.590 122.820 0.005 0.000 2.067 250 A HA 0.261 4.581 4.320 -0.001 0.000 0.217 250 A C 2.179 179.820 177.584 0.095 0.000 1.156 250 A CA 1.188 53.253 52.037 0.047 0.000 0.683 250 A CB -0.814 18.201 19.000 0.025 0.000 0.808 250 A HN 1.044 nan 8.150 nan 0.000 0.455 251 A N -0.132 122.740 122.820 0.086 0.000 1.968 251 A HA -0.118 4.202 4.320 -0.001 0.000 0.217 251 A C 1.991 179.597 177.584 0.036 0.000 1.169 251 A CA 1.551 53.663 52.037 0.124 0.000 0.638 251 A CB -0.376 18.702 19.000 0.130 0.000 0.812 251 A HN 0.646 nan 8.150 nan 0.000 0.446 252 E N 0.652 120.851 120.200 -0.003 0.000 2.047 252 E HA -0.153 4.197 4.350 -0.001 0.000 0.191 252 E C 2.011 178.579 176.600 -0.055 0.000 0.987 252 E CA 1.498 57.857 56.400 -0.067 0.000 0.799 252 E CB -0.105 29.573 29.700 -0.038 0.000 0.752 252 E HN 0.679 nan 8.360 nan 0.000 0.449 253 S N 0.178 115.898 115.700 0.034 0.000 2.507 253 S HA -0.028 4.442 4.470 -0.001 0.000 0.235 253 S C 1.757 176.374 174.600 0.027 0.000 0.988 253 S CA 0.388 58.604 58.200 0.027 0.000 0.944 253 S CB -0.184 63.094 63.200 0.130 0.000 0.762 253 S HN 0.228 nan 8.310 nan 0.000 0.526 254 R N 1.167 121.708 120.500 0.068 0.000 2.210 254 R HA 0.200 4.540 4.340 -0.001 0.000 0.203 254 R C 0.190 176.598 176.300 0.180 0.000 1.010 254 R CA 0.407 56.604 56.100 0.161 0.000 1.008 254 R CB 0.040 30.509 30.300 0.281 0.000 0.923 254 R HN 0.386 nan 8.270 nan 0.000 0.469 255 K N 1.189 121.517 120.400 -0.119 0.000 2.298 255 K HA 0.094 4.414 4.320 -0.001 0.000 0.280 255 K C -1.976 174.589 176.600 -0.058 0.000 1.032 255 K CA -1.626 54.437 56.287 -0.373 0.000 0.958 255 K CB 0.847 32.927 32.500 -0.700 0.000 0.978 255 K HN -0.232 nan 8.250 nan 0.000 0.472 256 P HA -0.200 nan 4.420 nan 0.000 0.217 256 P C 0.378 177.779 177.300 0.169 0.000 1.148 256 P CA 1.277 64.515 63.100 0.231 0.000 0.828 256 P CB 0.271 32.235 31.700 0.440 0.000 0.783 257 E N -0.556 119.666 120.200 0.036 0.000 2.209 257 E HA -0.160 4.190 4.350 -0.001 0.000 0.196 257 E C 2.044 178.460 176.600 -0.307 0.000 0.993 257 E CA 1.352 57.578 56.400 -0.290 0.000 0.819 257 E CB -1.016 28.585 29.700 -0.165 0.000 0.745 257 E HN 0.209 nan 8.360 nan 0.000 0.477 258 A N -0.104 122.607 122.820 -0.181 0.000 1.969 258 A HA -0.184 4.136 4.320 -0.001 0.000 0.218 258 A C 2.157 179.648 177.584 -0.156 0.000 1.169 258 A CA 1.395 53.336 52.037 -0.161 0.000 0.635 258 A CB -0.556 18.371 19.000 -0.122 0.000 0.810 258 A HN 0.455 nan 8.150 nan 0.000 0.445 259 C N -1.242 117.979 119.300 -0.132 0.000 2.533 259 C HA 0.407 4.867 4.460 -0.001 0.000 0.272 259 C C 3.032 177.986 174.990 -0.060 0.000 1.371 259 C CA -0.286 58.691 59.018 -0.069 0.000 1.758 259 C CB -1.163 26.532 27.740 -0.076 0.000 1.972 259 C HN 0.695 nan 8.230 nan 0.000 0.522 260 A N 1.993 124.637 122.820 -0.292 0.000 1.940 260 A HA -0.259 4.061 4.320 -0.001 0.000 0.221 260 A C 2.184 179.568 177.584 -0.334 0.000 1.190 260 A CA 2.842 54.533 52.037 -0.575 0.000 0.647 260 A CB -1.280 16.714 19.000 -1.676 0.000 0.821 260 A HN 0.570 nan 8.150 nan 0.000 0.457 261 T N -1.313 113.095 114.554 -0.245 0.000 2.788 261 T HA -0.158 4.191 4.350 -0.001 0.000 0.268 261 T C 1.833 176.511 174.700 -0.036 0.000 1.044 261 T CA 1.571 63.595 62.100 -0.127 0.000 1.139 261 T CB -0.529 68.276 68.868 -0.105 0.000 0.867 261 T HN 0.637 nan 8.240 nan 0.000 0.454 262 C N -0.005 119.283 119.300 -0.020 0.000 2.541 262 C HA 0.111 4.571 4.460 -0.001 0.000 0.284 262 C C 1.562 176.508 174.990 -0.074 0.000 1.341 262 C CA -0.402 58.592 59.018 -0.040 0.000 1.732 262 C CB -0.722 26.970 27.740 -0.080 0.000 2.126 262 C HN 0.552 nan 8.230 nan 0.000 0.505 263 H N 2.047 121.128 119.070 0.018 0.000 2.768 263 H HA 0.250 4.806 4.556 -0.001 0.000 0.219 263 H C 0.295 175.753 175.328 0.218 0.000 1.898 263 H CA 0.514 56.595 56.048 0.055 0.000 1.313 263 H CB -0.235 29.522 29.762 -0.009 0.000 1.701 263 H HN 0.600 nan 8.280 nan 0.000 0.534 264 S N -0.960 114.941 115.700 0.335 0.000 2.656 264 S HA 0.752 5.221 4.470 -0.001 0.000 0.273 264 S C 0.231 174.983 174.600 0.254 0.000 1.168 264 S CA -0.333 58.065 58.200 0.331 0.000 0.817 264 S CB 2.930 66.292 63.200 0.270 0.000 1.146 264 S HN 0.623 nan 8.310 nan 0.000 0.475 265 G N -0.532 108.373 108.800 0.175 0.000 2.549 265 G HA2 0.060 4.020 3.960 -0.001 0.000 0.404 265 G HA3 0.060 4.020 3.960 -0.001 0.000 0.404 265 G C 0.521 175.433 174.900 0.021 0.000 1.292 265 G CA 0.334 45.479 45.100 0.075 0.000 0.935 265 G HN 2.004 nan 8.290 nan 0.000 0.512 266 V N -2.133 117.777 119.914 -0.007 0.000 2.307 266 V HA 0.004 4.124 4.120 -0.001 0.000 0.245 266 V C 2.286 178.387 176.094 0.012 0.000 1.045 266 V CA 2.792 65.099 62.300 0.012 0.000 1.024 266 V CB -0.750 31.085 31.823 0.020 0.000 0.651 266 V HN 0.964 nan 8.190 nan 0.000 0.449 267 D N 0.932 121.290 120.400 -0.069 0.000 2.349 267 D HA 0.010 4.650 4.640 -0.001 0.000 0.224 267 D C 0.310 176.635 176.300 0.042 0.000 1.029 267 D CA 0.658 54.713 54.000 0.091 0.000 0.879 267 D CB -0.568 40.428 40.800 0.327 0.000 0.906 267 D HN 0.939 nan 8.370 nan 0.000 0.528 268 H N -1.657 117.511 119.070 0.164 0.000 3.098 268 H HA 0.291 4.847 4.556 -0.000 0.000 0.293 268 H C -1.408 173.993 175.328 0.122 0.000 1.231 268 H CA -1.204 54.905 56.048 0.102 0.000 1.592 268 H CB -0.917 28.879 29.762 0.057 0.000 2.251 268 H HN -0.121 nan 8.280 nan 0.000 0.415 269 N N 2.467 121.312 118.700 0.242 0.000 2.660 269 N HA 0.121 4.861 4.740 -0.001 0.000 0.316 269 N C -0.585 175.034 175.510 0.182 0.000 1.774 269 N CA -0.659 52.524 53.050 0.222 0.000 0.946 269 N CB -0.242 38.343 38.487 0.164 0.000 1.322 269 N HN 0.729 nan 8.380 nan 0.000 0.492 270 N N 0.249 119.047 118.700 0.164 0.000 2.091 270 N HA -0.188 4.552 4.740 -0.001 0.000 0.193 270 N C 1.092 176.653 175.510 0.086 0.000 1.021 270 N CA 1.762 54.786 53.050 -0.043 0.000 0.862 270 N CB -0.141 38.328 38.487 -0.029 0.000 1.018 270 N HN 0.524 nan 8.380 nan 0.000 0.429 271 W N 1.806 123.149 121.300 0.071 0.000 2.355 271 W HA -0.211 4.449 4.660 -0.001 0.000 0.309 271 W C 1.159 177.773 176.519 0.158 0.000 1.206 271 W CA 1.478 58.896 57.345 0.122 0.000 1.284 271 W CB -0.013 29.518 29.460 0.118 0.000 1.145 271 W HN 0.134 nan 8.180 nan 0.000 0.502 272 E N 0.614 120.841 120.200 0.044 0.000 2.107 272 E HA -0.105 4.245 4.350 -0.001 0.000 0.191 272 E C 2.380 178.944 176.600 -0.061 0.000 0.982 272 E CA 1.691 58.052 56.400 -0.064 0.000 0.809 272 E CB -0.813 28.936 29.700 0.082 0.000 0.756 272 E HN 0.234 nan 8.360 nan 0.000 0.459 273 A N 0.406 123.241 122.820 0.025 0.000 1.855 273 A HA -0.198 4.122 4.320 -0.001 0.000 0.215 273 A C 2.147 179.772 177.584 0.068 0.000 1.191 273 A CA 1.508 53.591 52.037 0.075 0.000 0.613 273 A CB -0.972 18.116 19.000 0.147 0.000 0.829 273 A HN 0.401 nan 8.150 nan 0.000 0.442 274 Y N 1.967 122.234 120.300 -0.055 0.000 2.070 274 Y HA -0.280 4.270 4.550 -0.000 0.000 0.280 274 Y C 2.890 178.721 175.900 -0.115 0.000 1.148 274 Y CA 3.041 61.135 58.100 -0.011 0.000 1.125 274 Y CB -0.888 37.572 38.460 -0.001 0.000 0.975 274 Y HN 0.441 nan 8.280 nan 0.000 0.492 275 T N -1.872 112.473 114.554 -0.348 0.000 2.822 275 T HA -0.228 4.122 4.350 -0.001 0.000 0.270 275 T C 1.712 176.210 174.700 -0.336 0.000 1.064 275 T CA 1.684 63.489 62.100 -0.492 0.000 1.131 275 T CB -0.344 68.103 68.868 -0.701 0.000 0.858 275 T HN 0.309 nan 8.240 nan 0.000 0.483 276 M N 2.112 121.571 119.600 -0.235 0.000 2.447 276 M HA 0.239 4.719 4.480 -0.001 0.000 0.264 276 M C 1.440 177.656 176.300 -0.141 0.000 1.095 276 M CA 0.233 55.443 55.300 -0.151 0.000 1.125 276 M CB -0.817 31.730 32.600 -0.089 0.000 1.389 276 M HN 0.529 nan 8.290 nan 0.000 0.459 277 S N 0.168 115.769 115.700 -0.166 0.000 2.608 277 S HA 0.170 4.640 4.470 -0.001 0.000 0.261 277 S C 1.303 175.791 174.600 -0.186 0.000 1.314 277 S CA -0.470 57.640 58.200 -0.151 0.000 0.992 277 S CB 1.525 64.657 63.200 -0.114 0.000 0.935 277 S HN 0.073 nan 8.310 nan 0.000 0.564 278 K N 0.910 121.200 120.400 -0.184 0.000 2.032 278 K HA -0.129 4.191 4.320 -0.001 0.000 0.209 278 K C 1.995 178.556 176.600 -0.066 0.000 1.048 278 K CA 2.021 58.230 56.287 -0.131 0.000 0.927 278 K CB -1.177 31.246 32.500 -0.129 0.000 0.712 278 K HN 0.831 nan 8.250 nan 0.000 0.441 279 H N -0.971 118.068 119.070 -0.051 0.000 2.289 279 H HA -0.150 4.406 4.556 -0.000 0.000 0.294 279 H C 2.104 177.337 175.328 -0.159 0.000 1.095 279 H CA 1.117 57.160 56.048 -0.008 0.000 1.256 279 H CB -0.224 29.583 29.762 0.074 0.000 1.359 279 H HN 0.389 nan 8.280 nan 0.000 0.487 280 G N 0.916 109.440 108.800 -0.459 0.000 2.418 280 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.217 280 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.217 280 G C 1.630 176.358 174.900 -0.287 0.000 1.158 280 G CA 0.521 45.104 45.100 -0.862 0.000 0.771 280 G HN 0.164 nan 8.290 nan 0.000 0.545 281 K N 0.235 120.517 120.400 -0.196 0.000 2.057 281 K HA 0.104 4.424 4.320 -0.001 0.000 0.207 281 K C 2.545 179.115 176.600 -0.050 0.000 1.049 281 K CA 0.535 56.758 56.287 -0.106 0.000 0.931 281 K CB -0.576 31.868 32.500 -0.093 0.000 0.714 281 K HN 0.349 nan 8.250 nan 0.000 0.440 282 L N 0.338 121.558 121.223 -0.005 0.000 2.141 282 L HA -0.135 4.204 4.340 -0.001 0.000 0.209 282 L C 2.410 179.278 176.870 -0.002 0.000 1.094 282 L CA 1.038 55.901 54.840 0.038 0.000 0.763 282 L CB -0.489 41.652 42.059 0.137 0.000 0.908 282 L HN 0.078 nan 8.230 nan 0.000 0.437 283 A N -0.169 122.703 122.820 0.088 0.000 1.969 283 A HA -0.173 4.147 4.320 -0.001 0.000 0.218 283 A C 2.150 179.693 177.584 -0.067 0.000 1.169 283 A CA 1.348 53.437 52.037 0.086 0.000 0.635 283 A CB -0.246 19.044 19.000 0.483 0.000 0.810 283 A HN 0.474 nan 8.150 nan 0.000 0.445 284 E N -0.607 119.579 120.200 -0.024 0.000 2.051 284 E HA -0.056 4.293 4.350 -0.001 0.000 0.189 284 E C 2.007 178.556 176.600 -0.086 0.000 0.979 284 E CA 1.084 57.473 56.400 -0.019 0.000 0.803 284 E CB -0.267 29.430 29.700 -0.005 0.000 0.761 284 E HN 0.623 nan 8.360 nan 0.000 0.451 285 M N 0.709 120.245 119.600 -0.106 0.000 2.296 285 M HA -0.099 4.380 4.480 -0.001 0.000 0.265 285 M C 0.853 177.037 176.300 -0.193 0.000 1.064 285 M CA 1.325 56.559 55.300 -0.111 0.000 1.109 285 M CB -0.137 32.420 32.600 -0.072 0.000 1.396 285 M HN 0.014 nan 8.290 nan 0.000 0.430 286 N N -0.561 117.912 118.700 -0.378 0.000 2.203 286 N HA 0.041 4.781 4.740 -0.001 0.000 0.207 286 N C 1.217 176.067 175.510 -1.100 0.000 1.130 286 N CA -0.194 52.474 53.050 -0.636 0.000 0.861 286 N CB 0.152 38.290 38.487 -0.582 0.000 1.005 286 N HN 0.296 nan 8.380 nan 0.000 0.507 287 R N 0.976 121.056 120.500 -0.701 0.000 2.159 287 R HA -0.157 4.183 4.340 -0.001 0.000 0.237 287 R C 0.427 176.734 176.300 0.011 0.000 1.131 287 R CA 1.981 57.928 56.100 -0.255 0.000 0.982 287 R CB -0.653 29.762 30.300 0.191 0.000 0.868 287 R HN 0.331 nan 8.270 nan 0.000 0.453 288 D N 0.623 120.972 120.400 -0.086 0.000 2.317 288 D HA -0.079 4.561 4.640 -0.001 0.000 0.211 288 D C 1.095 177.403 176.300 0.013 0.000 0.966 288 D CA 0.588 54.599 54.000 0.018 0.000 0.876 288 D CB 0.093 40.893 40.800 0.000 0.000 0.927 288 D HN 0.322 nan 8.370 nan 0.000 0.519 289 K N -0.717 119.641 120.400 -0.070 0.000 2.374 289 K HA 0.095 4.415 4.320 -0.001 0.000 0.196 289 K C -0.366 176.371 176.600 0.228 0.000 1.023 289 K CA -0.182 56.137 56.287 0.054 0.000 1.103 289 K CB 0.307 32.840 32.500 0.055 0.000 0.848 289 K HN 0.132 nan 8.250 nan 0.000 0.528 290 W N 1.585 122.812 121.300 -0.121 0.000 2.496 290 W HA 0.271 4.931 4.660 -0.001 0.000 0.327 290 W C 0.227 176.553 176.519 -0.322 0.000 1.086 290 W CA -1.754 55.395 57.345 -0.327 0.000 1.222 290 W CB 0.125 29.174 29.460 -0.685 0.000 1.304 290 W HN -0.122 nan 8.180 nan 0.000 0.547 291 N N 1.783 120.440 118.700 -0.072 0.000 2.500 291 N HA 0.092 4.832 4.740 -0.001 0.000 0.236 291 N C 0.131 175.613 175.510 -0.046 0.000 1.022 291 N CA -0.514 52.532 53.050 -0.007 0.000 0.935 291 N CB 0.242 38.731 38.487 0.004 0.000 1.147 291 N HN 0.403 nan 8.380 nan 0.000 0.512 292 W N 1.442 122.803 121.300 0.102 0.000 2.937 292 W HA 0.124 4.783 4.660 -0.001 0.000 0.245 292 W C 1.578 178.119 176.519 0.036 0.000 1.306 292 W CA -0.265 57.124 57.345 0.073 0.000 1.470 292 W CB 0.473 29.994 29.460 0.102 0.000 1.132 292 W HN 0.474 nan 8.180 nan 0.000 0.675 293 E N 0.148 120.489 120.200 0.235 0.000 2.216 293 E HA -0.039 4.311 4.350 -0.001 0.000 0.192 293 E C 0.662 177.341 176.600 0.132 0.000 0.988 293 E CA 0.508 57.005 56.400 0.163 0.000 0.834 293 E CB -0.421 29.356 29.700 0.128 0.000 0.772 293 E HN -0.011 nan 8.360 nan 0.000 0.479 294 V N 4.019 123.971 119.914 0.064 0.000 2.572 294 V HA -0.024 4.096 4.120 -0.001 0.000 0.291 294 V C 0.880 176.910 176.094 -0.106 0.000 1.039 294 V CA -0.121 62.170 62.300 -0.014 0.000 1.055 294 V CB 0.421 32.190 31.823 -0.089 0.000 0.969 294 V HN 0.231 nan 8.190 nan 0.000 0.482 295 R N 4.077 124.441 120.500 -0.226 0.000 2.734 295 R HA 0.119 4.459 4.340 -0.001 0.000 0.266 295 R C 0.767 176.814 176.300 -0.421 0.000 1.044 295 R CA -0.670 55.218 56.100 -0.352 0.000 1.128 295 R CB 0.135 30.031 30.300 -0.674 0.000 1.010 295 R HN 0.380 nan 8.270 nan 0.000 0.461 296 L N 1.993 122.930 121.223 -0.476 0.000 2.064 296 L HA -0.262 4.077 4.340 -0.001 0.000 0.216 296 L C 2.564 178.795 176.870 -1.065 0.000 1.077 296 L CA 2.088 56.468 54.840 -0.767 0.000 0.766 296 L CB -0.891 40.663 42.059 -0.841 0.000 0.890 296 L HN 0.860 nan 8.230 nan 0.000 0.435 297 K N -0.723 119.116 120.400 -0.935 0.000 2.152 297 K HA -0.189 4.131 4.320 -0.001 0.000 0.206 297 K C 0.772 177.146 176.600 -0.376 0.000 1.048 297 K CA 1.779 57.702 56.287 -0.608 0.000 0.933 297 K CB -0.006 32.296 32.500 -0.331 0.000 0.721 297 K HN 0.423 nan 8.250 nan 0.000 0.447 298 D N -0.675 119.500 120.400 -0.374 0.000 2.398 298 D HA 0.093 4.733 4.640 -0.001 0.000 0.210 298 D C 1.318 177.439 176.300 -0.297 0.000 1.094 298 D CA 0.347 54.192 54.000 -0.259 0.000 0.839 298 D CB 0.648 41.330 40.800 -0.197 0.000 0.963 298 D HN 0.241 nan 8.370 nan 0.000 0.506 299 A N 1.003 123.549 122.820 -0.457 0.000 1.873 299 A HA -0.211 4.109 4.320 -0.001 0.000 0.218 299 A C 1.566 178.856 177.584 -0.490 0.000 1.193 299 A CA 1.203 52.904 52.037 -0.560 0.000 0.629 299 A CB -0.911 17.604 19.000 -0.807 0.000 0.826 299 A HN 0.126 nan 8.150 nan 0.000 0.447 300 F N 0.697 120.477 119.950 -0.284 0.000 2.699 300 F HA -0.021 4.506 4.527 -0.000 0.000 0.298 300 F C 2.385 178.061 175.800 -0.206 0.000 1.154 300 F CA 0.743 58.586 58.000 -0.262 0.000 1.457 300 F CB -0.405 38.479 39.000 -0.194 0.000 1.106 300 F HN 0.407 nan 8.300 nan 0.000 0.585 301 S N -0.697 114.974 115.700 -0.048 0.000 3.200 301 S HA 0.099 4.569 4.470 -0.001 0.000 0.209 301 S C 1.670 176.223 174.600 -0.079 0.000 0.869 301 S CA -0.276 57.894 58.200 -0.050 0.000 0.820 301 S CB -0.046 63.130 63.200 -0.041 0.000 0.834 301 S HN 0.144 nan 8.310 nan 0.000 0.622 302 K N 1.498 121.841 120.400 -0.094 0.000 2.217 302 K HA 0.147 4.467 4.320 -0.001 0.000 0.202 302 K C 2.058 178.594 176.600 -0.106 0.000 1.051 302 K CA 0.957 57.195 56.287 -0.082 0.000 0.952 302 K CB -0.455 32.002 32.500 -0.070 0.000 0.736 302 K HN 0.555 nan 8.250 nan 0.000 0.453 303 G N 0.324 109.018 108.800 -0.176 0.000 2.511 303 G HA2 -0.000 3.960 3.960 -0.001 0.000 0.217 303 G HA3 -0.000 3.960 3.960 -0.001 0.000 0.217 303 G C 1.063 175.811 174.900 -0.254 0.000 1.133 303 G CA 0.595 45.555 45.100 -0.233 0.000 0.792 303 G HN 0.395 nan 8.290 nan 0.000 0.539 304 G N -0.825 107.841 108.800 -0.224 0.000 2.179 304 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.260 304 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.260 304 G C 0.392 175.051 174.900 -0.402 0.000 0.977 304 G CA 0.558 45.550 45.100 -0.180 0.000 0.641 304 G HN 0.780 nan 8.290 nan 0.000 0.533 305 Q N 0.942 120.265 119.800 -0.795 0.000 2.274 305 Q HA 0.303 4.643 4.340 -0.001 0.000 0.280 305 Q C 1.153 176.842 176.000 -0.518 0.000 1.047 305 Q CA 0.644 55.590 55.803 -1.428 0.000 0.907 305 Q CB 0.151 28.054 28.738 -1.392 0.000 1.171 305 Q HN 0.576 nan 8.270 nan 0.000 0.381 306 N N 2.475 120.954 118.700 -0.369 0.000 2.238 306 N HA 0.230 4.970 4.740 -0.001 0.000 0.235 306 N C -1.323 174.186 175.510 -0.002 0.000 1.209 306 N CA -0.101 52.898 53.050 -0.086 0.000 0.879 306 N CB 1.108 39.610 38.487 0.026 0.000 1.136 306 N HN 0.339 nan 8.380 nan 0.000 0.517 307 A N 1.215 124.063 122.820 0.046 0.000 2.486 307 A HA 0.677 4.997 4.320 -0.001 0.000 0.300 307 A C -2.955 174.757 177.584 0.213 0.000 1.048 307 A CA -1.261 50.901 52.037 0.208 0.000 0.696 307 A CB 2.189 21.495 19.000 0.510 0.000 1.278 307 A HN 0.042 nan 8.150 nan 0.000 0.405 308 P HA 0.439 nan 4.420 nan 0.000 0.274 308 P C -0.203 177.333 177.300 0.393 0.000 1.246 308 P CA 0.222 63.458 63.100 0.227 0.000 0.795 308 P CB 1.236 32.925 31.700 -0.019 0.000 1.006 309 T N -2.611 112.137 114.554 0.323 0.000 2.838 309 T HA 0.276 4.626 4.350 -0.001 0.000 0.292 309 T C 1.261 176.024 174.700 0.104 0.000 1.113 309 T CA -0.542 61.718 62.100 0.265 0.000 1.008 309 T CB 0.313 69.395 68.868 0.358 0.000 1.259 309 T HN 0.424 nan 8.240 nan 0.000 0.520 310 C N 0.876 120.141 119.300 -0.058 0.000 2.393 310 C HA 0.078 4.538 4.460 -0.001 0.000 0.276 310 C C 3.263 178.366 174.990 0.189 0.000 1.215 310 C CA 1.197 60.256 59.018 0.070 0.000 1.743 310 C CB -1.957 25.769 27.740 -0.023 0.000 2.044 310 C HN 1.014 nan 8.230 nan 0.000 0.464 311 A N 0.723 123.622 122.820 0.130 0.000 1.898 311 A HA 0.174 4.494 4.320 -0.001 0.000 0.216 311 A C 2.408 180.087 177.584 0.158 0.000 1.181 311 A CA 2.002 54.116 52.037 0.129 0.000 0.620 311 A CB -1.013 18.041 19.000 0.089 0.000 0.819 311 A HN 0.604 nan 8.150 nan 0.000 0.442 312 A N -0.914 121.994 122.820 0.147 0.000 1.883 312 A HA -0.225 4.095 4.320 -0.001 0.000 0.217 312 A C 2.344 180.049 177.584 0.202 0.000 1.186 312 A CA 1.887 54.032 52.037 0.180 0.000 0.624 312 A CB -1.278 17.773 19.000 0.084 0.000 0.822 312 A HN 0.588 nan 8.150 nan 0.000 0.444 313 C N -1.938 117.443 119.300 0.135 0.000 2.476 313 C HA 0.008 4.468 4.460 -0.001 0.000 0.278 313 C C 2.565 177.441 174.990 -0.190 0.000 1.274 313 C CA 0.904 59.932 59.018 0.017 0.000 1.713 313 C CB -1.310 26.483 27.740 0.089 0.000 2.039 313 C HN 0.666 nan 8.230 nan 0.000 0.484 314 H N -0.593 118.547 119.070 0.116 0.000 2.535 314 H HA 0.142 4.698 4.556 -0.001 0.000 0.273 314 H C 1.880 177.186 175.328 -0.038 0.000 0.983 314 H CA 0.946 57.025 56.048 0.052 0.000 1.238 314 H CB -0.103 29.719 29.762 0.099 0.000 1.412 314 H HN 0.520 nan 8.280 nan 0.000 0.562 315 M N 0.044 119.680 119.600 0.060 0.000 2.428 315 M HA 0.042 4.521 4.480 -0.001 0.000 0.239 315 M C 0.601 176.816 176.300 -0.142 0.000 1.121 315 M CA 0.207 55.522 55.300 0.026 0.000 1.019 315 M CB 1.016 33.684 32.600 0.114 0.000 1.485 315 M HN -0.028 nan 8.290 nan 0.000 0.484 316 E N -0.105 119.881 120.200 -0.357 0.000 2.197 316 E HA 0.051 4.400 4.350 -0.001 0.000 0.281 316 E C -1.001 175.353 176.600 -0.410 0.000 0.995 316 E CA -0.028 55.922 56.400 -0.749 0.000 0.808 316 E CB 1.400 30.545 29.700 -0.924 0.000 1.093 316 E HN 0.167 nan 8.360 nan 0.000 0.394 317 Y N 3.965 123.975 120.300 -0.484 0.000 2.610 317 Y HA 0.214 4.763 4.550 -0.001 0.000 0.234 317 Y C 0.507 176.206 175.900 -0.336 0.000 1.050 317 Y CA 0.584 58.456 58.100 -0.381 0.000 1.381 317 Y CB 0.635 38.928 38.460 -0.278 0.000 1.187 317 Y HN 0.431 nan 8.280 nan 0.000 0.495 318 E N 0.424 120.341 120.200 -0.471 0.000 3.582 318 E HA 0.336 4.685 4.350 -0.001 0.000 0.217 318 E C 0.510 176.962 176.600 -0.248 0.000 1.092 318 E CA 0.406 56.528 56.400 -0.464 0.000 1.365 318 E CB 0.439 29.833 29.700 -0.511 0.000 1.278 318 E HN 0.797 nan 8.360 nan 0.000 0.439 319 G N 1.852 110.508 108.800 -0.240 0.000 2.254 319 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.225 319 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.225 319 G C 0.271 175.126 174.900 -0.076 0.000 1.003 319 G CA 0.229 45.255 45.100 -0.124 0.000 0.622 319 G HN 0.420 nan 8.290 nan 0.000 0.507 320 E N -0.157 119.974 120.200 -0.114 0.000 2.283 320 E HA 0.654 5.003 4.350 -0.001 0.000 0.271 320 E C -1.142 175.369 176.600 -0.150 0.000 1.031 320 E CA -0.954 55.436 56.400 -0.017 0.000 0.868 320 E CB 1.179 30.888 29.700 0.015 0.000 1.094 320 E HN 0.300 nan 8.360 nan 0.000 0.401 321 Y N 0.583 120.877 120.300 -0.010 0.000 2.350 321 Y HA 0.409 4.959 4.550 -0.001 0.000 0.338 321 Y C 0.325 176.241 175.900 0.027 0.000 0.961 321 Y CA -0.479 57.617 58.100 -0.008 0.000 1.100 321 Y CB 2.460 40.897 38.460 -0.039 0.000 1.179 321 Y HN 0.727 nan 8.280 nan 0.000 0.454 322 T N -0.546 114.095 114.554 0.145 0.000 2.804 322 T HA 0.314 4.663 4.350 -0.001 0.000 0.290 322 T C -0.167 174.655 174.700 0.203 0.000 1.099 322 T CA -0.402 61.791 62.100 0.156 0.000 1.011 322 T CB 0.996 69.901 68.868 0.062 0.000 1.291 322 T HN 0.693 nan 8.240 nan 0.000 0.523 323 H N 0.657 119.751 119.070 0.041 0.000 2.539 323 H HA 0.412 4.968 4.556 -0.000 0.000 0.269 323 H C 0.619 175.974 175.328 0.046 0.000 0.980 323 H CA 0.049 56.132 56.048 0.058 0.000 1.152 323 H CB 0.114 29.915 29.762 0.066 0.000 1.407 323 H HN 0.314 nan 8.280 nan 0.000 0.564 324 N N 1.446 120.199 118.700 0.089 0.000 2.422 324 N HA 0.020 4.760 4.740 -0.001 0.000 0.264 324 N C 0.107 175.595 175.510 -0.038 0.000 1.063 324 N CA -0.167 52.885 53.050 0.002 0.000 0.959 324 N CB 0.604 39.052 38.487 -0.066 0.000 1.087 324 N HN 0.214 nan 8.380 nan 0.000 0.483 325 I N 1.182 121.730 120.570 -0.037 0.000 3.877 325 I HA 0.241 4.411 4.170 -0.001 0.000 0.332 325 I C 1.389 177.455 176.117 -0.085 0.000 1.525 325 I CA -0.390 60.883 61.300 -0.045 0.000 1.146 325 I CB 0.021 38.015 38.000 -0.010 0.000 1.137 325 I HN 0.425 nan 8.210 nan 0.000 0.424 326 T N -2.228 112.245 114.554 -0.135 0.000 3.033 326 T HA 0.113 4.462 4.350 -0.001 0.000 0.248 326 T C 1.810 176.376 174.700 -0.224 0.000 1.040 326 T CA -0.042 61.964 62.100 -0.157 0.000 1.133 326 T CB -0.181 68.593 68.868 -0.156 0.000 0.895 326 T HN 0.214 nan 8.240 nan 0.000 0.465 327 R N 2.255 122.556 120.500 -0.332 0.000 2.316 327 R HA -0.091 4.249 4.340 -0.001 0.000 0.257 327 R C 1.226 177.323 176.300 -0.338 0.000 1.198 327 R CA 1.149 56.948 56.100 -0.501 0.000 1.026 327 R CB -0.703 28.966 30.300 -1.052 0.000 0.872 327 R HN 0.525 nan 8.270 nan 0.000 0.482 328 K N 0.046 120.327 120.400 -0.199 0.000 2.469 328 K HA 0.143 4.462 4.320 -0.001 0.000 0.204 328 K C -0.361 176.303 176.600 0.106 0.000 1.047 328 K CA -0.084 56.135 56.287 -0.112 0.000 1.072 328 K CB 1.169 33.462 32.500 -0.344 0.000 0.863 328 K HN -0.073 nan 8.250 nan 0.000 0.530 329 T N 1.872 116.423 114.554 -0.004 0.000 2.751 329 T HA 0.169 4.519 4.350 -0.001 0.000 0.290 329 T C 0.912 175.670 174.700 0.096 0.000 0.919 329 T CA 0.196 62.361 62.100 0.108 0.000 1.136 329 T CB 0.837 69.732 68.868 0.046 0.000 0.875 329 T HN 0.188 nan 8.240 nan 0.000 0.532 330 R N 2.025 122.690 120.500 0.274 0.000 1.970 330 R HA 0.156 4.495 4.340 -0.001 0.000 0.200 330 R C 0.027 176.563 176.300 0.392 0.000 1.457 330 R CA -0.112 56.171 56.100 0.304 0.000 1.139 330 R CB 0.086 30.459 30.300 0.122 0.000 0.977 330 R HN 0.475 nan 8.270 nan 0.000 0.477 331 W N 0.986 122.477 121.300 0.319 0.000 2.266 331 W HA 0.286 4.946 4.660 -0.001 0.000 0.317 331 W C 0.442 177.143 176.519 0.302 0.000 1.310 331 W CA -0.365 57.099 57.345 0.198 0.000 1.207 331 W CB 0.651 30.019 29.460 -0.154 0.000 1.199 331 W HN 0.363 nan 8.180 nan 0.000 0.544 332 A N 3.555 126.693 122.820 0.530 0.000 2.797 332 A HA 0.115 4.435 4.320 -0.001 0.000 0.287 332 A C 1.307 179.015 177.584 0.206 0.000 1.369 332 A CA 0.570 52.819 52.037 0.354 0.000 0.968 332 A CB -0.806 18.263 19.000 0.116 0.000 1.069 332 A HN 0.912 nan 8.150 nan 0.000 0.571 333 N N -1.796 117.036 118.700 0.220 0.000 2.077 333 N HA -0.228 4.512 4.740 -0.001 0.000 0.205 333 N C -0.939 174.452 175.510 -0.198 0.000 1.390 333 N CA 1.402 54.461 53.050 0.014 0.000 3.469 333 N CB -1.041 37.298 38.487 -0.246 0.000 0.768 333 N HN 0.438 nan 8.380 nan 0.000 0.384 334 Y N 1.899 122.284 120.300 0.142 0.000 2.518 334 Y HA 0.402 4.952 4.550 -0.001 0.000 0.344 334 Y C -1.656 174.062 175.900 -0.302 0.000 0.982 334 Y CA -1.668 56.329 58.100 -0.171 0.000 1.234 334 Y CB 1.374 39.551 38.460 -0.472 0.000 1.114 334 Y HN 0.148 nan 8.280 nan 0.000 0.515 335 P HA -0.168 nan 4.420 nan 0.000 0.220 335 P C 1.214 178.557 177.300 0.070 0.000 1.148 335 P CA 1.237 64.371 63.100 0.058 0.000 0.803 335 P CB -0.041 31.575 31.700 -0.140 0.000 0.782 336 F N -2.064 117.936 119.950 0.082 0.000 2.502 336 F HA 0.086 4.613 4.527 -0.000 0.000 0.298 336 F C 0.620 176.438 175.800 0.030 0.000 1.111 336 F CA -0.334 57.681 58.000 0.025 0.000 1.445 336 F CB -1.749 37.135 39.000 -0.195 0.000 1.081 336 F HN -0.388 nan 8.300 nan 0.000 0.558 337 V N 3.531 123.169 119.914 -0.460 0.000 2.694 337 V HA 0.001 4.120 4.120 -0.001 0.000 0.306 337 V C -1.757 174.230 176.094 -0.178 0.000 1.054 337 V CA -1.297 60.789 62.300 -0.356 0.000 1.161 337 V CB -0.156 31.330 31.823 -0.561 0.000 0.916 337 V HN 0.021 nan 8.190 nan 0.000 0.490 338 P HA 0.124 nan 4.420 nan 0.000 0.265 338 P C 0.924 178.133 177.300 -0.151 0.000 1.187 338 P CA 1.366 64.398 63.100 -0.112 0.000 0.766 338 P CB 0.397 32.023 31.700 -0.123 0.000 0.820 339 G N 2.400 111.144 108.800 -0.094 0.000 2.180 339 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.263 339 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.263 339 G C 0.864 175.693 174.900 -0.118 0.000 0.989 339 G CA 0.111 45.149 45.100 -0.103 0.000 0.692 339 G HN 0.433 nan 8.290 nan 0.000 0.526 340 I N 0.434 120.941 120.570 -0.105 0.000 2.368 340 I HA 0.071 4.241 4.170 -0.001 0.000 0.238 340 I C 3.153 179.182 176.117 -0.147 0.000 1.076 340 I CA 1.689 62.929 61.300 -0.100 0.000 1.397 340 I CB -1.603 36.385 38.000 -0.020 0.000 1.141 340 I HN 0.278 nan 8.210 nan 0.000 0.430 341 A N 1.031 123.836 122.820 -0.025 0.000 1.873 341 A HA -0.263 4.057 4.320 -0.001 0.000 0.218 341 A C 2.115 179.662 177.584 -0.061 0.000 1.193 341 A CA 2.222 54.262 52.037 0.004 0.000 0.629 341 A CB -0.904 18.216 19.000 0.200 0.000 0.826 341 A HN 0.459 nan 8.150 nan 0.000 0.447 342 E N -0.373 119.812 120.200 -0.024 0.000 2.187 342 E HA -0.229 4.120 4.350 -0.001 0.000 0.199 342 E C 1.788 178.356 176.600 -0.054 0.000 1.004 342 E CA 1.522 57.906 56.400 -0.027 0.000 0.813 342 E CB -0.323 29.362 29.700 -0.024 0.000 0.736 342 E HN 0.766 nan 8.360 nan 0.000 0.468 343 N N -0.108 118.537 118.700 -0.090 0.000 2.422 343 N HA -0.050 4.690 4.740 -0.001 0.000 0.181 343 N C 1.206 176.672 175.510 -0.075 0.000 1.080 343 N CA 0.078 53.076 53.050 -0.087 0.000 0.893 343 N CB 0.012 38.428 38.487 -0.119 0.000 0.973 343 N HN 0.035 nan 8.380 nan 0.000 0.456 344 I N 0.536 121.006 120.570 -0.166 0.000 2.761 344 I HA -0.181 3.988 4.170 -0.001 0.000 0.266 344 I C 1.254 177.334 176.117 -0.063 0.000 1.239 344 I CA 1.263 62.436 61.300 -0.211 0.000 1.451 344 I CB -0.487 37.273 38.000 -0.400 0.000 1.096 344 I HN 0.356 nan 8.210 nan 0.000 0.465 345 T N -3.810 110.734 114.554 -0.018 0.000 3.132 345 T HA 0.264 4.614 4.350 -0.001 0.000 0.274 345 T C 0.674 175.397 174.700 0.038 0.000 1.011 345 T CA 0.113 62.221 62.100 0.014 0.000 0.899 345 T CB -0.658 68.217 68.868 0.011 0.000 1.089 345 T HN 0.288 nan 8.240 nan 0.000 0.543 346 S N 0.935 116.672 115.700 0.061 0.000 2.593 346 S HA 0.211 4.681 4.470 -0.001 0.000 0.269 346 S C 0.624 175.304 174.600 0.132 0.000 1.334 346 S CA -0.533 57.723 58.200 0.093 0.000 1.015 346 S CB 0.802 64.066 63.200 0.106 0.000 0.912 346 S HN 0.119 nan 8.310 nan 0.000 0.541 347 D N 0.330 120.802 120.400 0.121 0.000 2.221 347 D HA -0.098 4.542 4.640 -0.001 0.000 0.204 347 D C 1.210 177.600 176.300 0.151 0.000 0.982 347 D CA 0.967 55.031 54.000 0.106 0.000 0.857 347 D CB -0.236 40.614 40.800 0.082 0.000 0.934 347 D HN 0.843 nan 8.370 nan 0.000 0.475 348 W N 1.691 122.984 121.300 -0.011 0.000 2.354 348 W HA -0.204 4.456 4.660 -0.000 0.000 0.315 348 W C 2.510 179.015 176.519 -0.023 0.000 1.206 348 W CA 1.853 59.186 57.345 -0.019 0.000 1.290 348 W CB -0.181 29.269 29.460 -0.017 0.000 1.152 348 W HN -0.200 nan 8.180 nan 0.000 0.489 349 S N 0.222 116.167 115.700 0.409 0.000 2.355 349 S HA -0.246 4.224 4.470 -0.001 0.000 0.222 349 S C 1.536 176.163 174.600 0.044 0.000 1.031 349 S CA 1.643 59.967 58.200 0.206 0.000 0.993 349 S CB -0.662 62.665 63.200 0.212 0.000 0.859 349 S HN 0.330 nan 8.310 nan 0.000 0.453 350 E N 2.190 122.425 120.200 0.059 0.000 2.070 350 E HA -0.153 4.197 4.350 -0.001 0.000 0.197 350 E C 1.934 178.530 176.600 -0.007 0.000 1.004 350 E CA 1.651 58.068 56.400 0.028 0.000 0.805 350 E CB -0.591 29.129 29.700 0.033 0.000 0.744 350 E HN 0.419 nan 8.360 nan 0.000 0.451 351 A N 0.273 123.071 122.820 -0.038 0.000 2.015 351 A HA -0.125 4.195 4.320 -0.001 0.000 0.219 351 A C 2.147 179.657 177.584 -0.123 0.000 1.163 351 A CA 1.468 53.456 52.037 -0.082 0.000 0.646 351 A CB -0.349 18.593 19.000 -0.097 0.000 0.806 351 A HN 0.208 nan 8.150 nan 0.000 0.448 352 R N -1.467 118.940 120.500 -0.156 0.000 2.161 352 R HA 0.098 4.438 4.340 -0.001 0.000 0.213 352 R C 1.964 178.287 176.300 0.039 0.000 1.055 352 R CA 0.817 56.834 56.100 -0.139 0.000 0.996 352 R CB -0.360 29.774 30.300 -0.276 0.000 0.901 352 R HN 0.469 nan 8.270 nan 0.000 0.456 353 L N 1.552 122.814 121.223 0.066 0.000 2.056 353 L HA -0.140 4.199 4.340 -0.001 0.000 0.207 353 L C 1.310 178.245 176.870 0.108 0.000 1.078 353 L CA 1.891 56.816 54.840 0.142 0.000 0.749 353 L CB -0.282 41.828 42.059 0.085 0.000 0.901 353 L HN 0.015 nan 8.230 nan 0.000 0.433 354 D N -0.893 119.520 120.400 0.022 0.000 2.149 354 D HA -0.164 4.476 4.640 -0.001 0.000 0.198 354 D C 2.302 178.564 176.300 -0.062 0.000 0.990 354 D CA 1.515 55.505 54.000 -0.017 0.000 0.839 354 D CB -0.119 40.651 40.800 -0.049 0.000 0.948 354 D HN 0.315 nan 8.370 nan 0.000 0.460 355 S N -0.516 115.107 115.700 -0.127 0.000 2.382 355 S HA -0.137 4.332 4.470 -0.001 0.000 0.228 355 S C 1.704 176.150 174.600 -0.257 0.000 1.027 355 S CA 0.614 58.645 58.200 -0.282 0.000 0.991 355 S CB -0.277 62.699 63.200 -0.373 0.000 0.823 355 S HN 0.429 nan 8.310 nan 0.000 0.469 356 W N 1.082 122.331 121.300 -0.084 0.000 2.436 356 W HA -0.019 4.641 4.660 -0.000 0.000 0.284 356 W C 2.085 178.583 176.519 -0.035 0.000 1.225 356 W CA 0.252 57.566 57.345 -0.052 0.000 1.271 356 W CB -0.243 29.207 29.460 -0.016 0.000 1.114 356 W HN 0.043 nan 8.180 nan 0.000 0.559 357 V N 0.317 120.345 119.914 0.190 0.000 2.427 357 V HA -0.294 3.826 4.120 -0.001 0.000 0.248 357 V C 2.135 178.266 176.094 0.061 0.000 1.051 357 V CA 1.076 63.452 62.300 0.127 0.000 1.048 357 V CB -1.051 30.820 31.823 0.079 0.000 0.666 357 V HN 0.133 nan 8.190 nan 0.000 0.456 358 L N 0.503 121.716 121.223 -0.017 0.000 2.187 358 L HA -0.165 4.175 4.340 -0.001 0.000 0.213 358 L C 2.260 179.086 176.870 -0.074 0.000 1.100 358 L CA 2.360 57.154 54.840 -0.077 0.000 0.765 358 L CB -1.185 40.773 42.059 -0.168 0.000 0.904 358 L HN 0.443 nan 8.230 nan 0.000 0.437 359 T N -1.626 112.897 114.554 -0.053 0.000 2.937 359 T HA -0.103 4.247 4.350 -0.001 0.000 0.260 359 T C 1.937 176.665 174.700 0.047 0.000 1.051 359 T CA 1.188 63.269 62.100 -0.032 0.000 1.141 359 T CB -0.295 68.533 68.868 -0.067 0.000 0.879 359 T HN 0.430 nan 8.240 nan 0.000 0.459 360 C N 2.475 121.851 119.300 0.128 0.000 2.446 360 C HA -0.004 4.456 4.460 -0.001 0.000 0.279 360 C C 2.954 177.996 174.990 0.087 0.000 1.366 360 C CA 0.983 60.095 59.018 0.156 0.000 1.763 360 C CB -1.577 26.321 27.740 0.263 0.000 1.929 360 C HN 0.717 nan 8.230 nan 0.000 0.509 361 T N -0.592 113.995 114.554 0.056 0.000 3.163 361 T HA -0.111 4.239 4.350 -0.001 0.000 0.260 361 T C 1.323 175.990 174.700 -0.054 0.000 1.156 361 T CA 0.852 62.964 62.100 0.021 0.000 1.072 361 T CB -0.516 68.365 68.868 0.022 0.000 0.937 361 T HN 0.669 nan 8.240 nan 0.000 0.528 362 Q N -0.399 119.335 119.800 -0.111 0.000 2.297 362 Q HA 0.058 4.397 4.340 -0.001 0.000 0.204 362 Q C 1.812 177.657 176.000 -0.257 0.000 0.962 362 Q CA 1.145 56.842 55.803 -0.178 0.000 0.879 362 Q CB -0.152 28.442 28.738 -0.239 0.000 0.947 362 Q HN 0.707 nan 8.270 nan 0.000 0.462 363 C N -1.698 117.432 119.300 -0.284 0.000 2.605 363 C HA 0.232 4.692 4.460 -0.001 0.000 0.364 363 C C 1.051 175.866 174.990 -0.293 0.000 1.656 363 C CA -0.488 58.311 59.018 -0.366 0.000 2.400 363 C CB -0.425 26.976 27.740 -0.565 0.000 2.132 363 C HN 0.388 nan 8.230 nan 0.000 0.668 364 H N 2.123 121.141 119.070 -0.088 0.000 2.544 364 H HA 0.351 4.906 4.556 -0.000 0.000 0.365 364 H C 0.438 175.759 175.328 -0.012 0.000 1.268 364 H CA 0.698 56.694 56.048 -0.087 0.000 1.400 364 H CB 0.469 30.262 29.762 0.051 0.000 1.538 364 H HN 0.431 nan 8.280 nan 0.000 0.597 365 S N -0.424 115.375 115.700 0.165 0.000 2.601 365 S HA 0.023 4.493 4.470 -0.001 0.000 0.271 365 S C 1.229 175.942 174.600 0.189 0.000 1.305 365 S CA -0.718 57.561 58.200 0.131 0.000 1.022 365 S CB 1.648 64.911 63.200 0.104 0.000 0.940 365 S HN 0.776 nan 8.310 nan 0.000 0.525 366 E N 1.433 121.705 120.200 0.120 0.000 2.085 366 E HA -0.233 4.117 4.350 -0.001 0.000 0.194 366 E C 2.169 178.837 176.600 0.114 0.000 0.994 366 E CA 0.964 57.429 56.400 0.109 0.000 0.801 366 E CB -0.088 29.650 29.700 0.063 0.000 0.743 366 E HN 0.776 nan 8.360 nan 0.000 0.453 367 R N -0.397 120.169 120.500 0.109 0.000 2.091 367 R HA -0.193 4.147 4.340 -0.001 0.000 0.238 367 R C 2.308 178.679 176.300 0.119 0.000 1.136 367 R CA 1.742 57.898 56.100 0.094 0.000 0.959 367 R CB -0.435 29.918 30.300 0.088 0.000 0.856 367 R HN 0.244 nan 8.270 nan 0.000 0.437 368 F N 0.760 120.720 119.950 0.016 0.000 2.113 368 F HA -0.084 4.443 4.527 -0.001 0.000 0.297 368 F C 2.141 177.940 175.800 -0.001 0.000 1.103 368 F CA 1.516 59.510 58.000 -0.009 0.000 1.248 368 F CB -0.401 38.574 39.000 -0.043 0.000 0.999 368 F HN 0.107 nan 8.300 nan 0.000 0.475 369 A N 0.745 123.681 122.820 0.193 0.000 1.902 369 A HA -0.190 4.130 4.320 -0.001 0.000 0.217 369 A C 2.318 179.918 177.584 0.027 0.000 1.181 369 A CA 1.753 53.861 52.037 0.118 0.000 0.623 369 A CB -0.742 18.380 19.000 0.203 0.000 0.818 369 A HN 0.459 nan 8.150 nan 0.000 0.443 370 R N -0.359 120.159 120.500 0.029 0.000 2.148 370 R HA -0.036 4.304 4.340 -0.001 0.000 0.227 370 R C 2.416 178.689 176.300 -0.046 0.000 1.103 370 R CA 1.279 57.382 56.100 0.006 0.000 0.983 370 R CB -0.278 30.034 30.300 0.019 0.000 0.874 370 R HN 0.510 nan 8.270 nan 0.000 0.451 371 S N 0.089 115.736 115.700 -0.088 0.000 2.383 371 S HA -0.166 4.304 4.470 -0.001 0.000 0.227 371 S C 1.515 176.011 174.600 -0.174 0.000 1.026 371 S CA 1.092 59.214 58.200 -0.131 0.000 0.981 371 S CB -0.237 62.866 63.200 -0.161 0.000 0.818 371 S HN 0.390 nan 8.310 nan 0.000 0.472 372 Y N 1.687 121.789 120.300 -0.331 0.000 2.269 372 Y HA 0.159 4.708 4.550 -0.001 0.000 0.294 372 Y C 1.848 177.616 175.900 -0.221 0.000 1.120 372 Y CA 0.866 58.780 58.100 -0.311 0.000 1.159 372 Y CB -0.205 38.013 38.460 -0.403 0.000 1.024 372 Y HN 0.099 nan 8.280 nan 0.000 0.532 373 L N 0.075 121.259 121.223 -0.065 0.000 2.131 373 L HA -0.232 4.108 4.340 -0.001 0.000 0.210 373 L C 2.309 179.096 176.870 -0.138 0.000 1.092 373 L CA 1.679 56.471 54.840 -0.082 0.000 0.759 373 L CB -0.535 41.527 42.059 0.004 0.000 0.903 373 L HN 0.352 nan 8.230 nan 0.000 0.435 374 D N 0.519 120.836 120.400 -0.139 0.000 2.117 374 D HA -0.208 4.431 4.640 -0.001 0.000 0.198 374 D C 2.296 178.480 176.300 -0.194 0.000 0.982 374 D CA 1.091 55.021 54.000 -0.117 0.000 0.828 374 D CB 0.263 41.007 40.800 -0.094 0.000 0.967 374 D HN 0.353 nan 8.370 nan 0.000 0.464 375 L N 0.338 121.362 121.223 -0.331 0.000 2.093 375 L HA -0.101 4.239 4.340 -0.001 0.000 0.208 375 L C 2.617 179.168 176.870 -0.532 0.000 1.085 375 L CA 0.825 55.406 54.840 -0.432 0.000 0.755 375 L CB -0.292 41.434 42.059 -0.556 0.000 0.904 375 L HN 0.050 nan 8.230 nan 0.000 0.435 376 M N -0.333 118.907 119.600 -0.600 0.000 2.108 376 M HA -0.243 4.237 4.480 -0.001 0.000 0.261 376 M C 1.570 177.701 176.300 -0.281 0.000 1.066 376 M CA 2.181 57.168 55.300 -0.521 0.000 1.107 376 M CB -0.262 32.112 32.600 -0.377 0.000 1.356 376 M HN 0.313 nan 8.290 nan 0.000 0.406 377 D N 0.501 120.848 120.400 -0.088 0.000 2.085 377 D HA -0.117 4.523 4.640 -0.001 0.000 0.199 377 D C 1.908 178.230 176.300 0.037 0.000 0.981 377 D CA 1.404 55.489 54.000 0.142 0.000 0.834 377 D CB -0.305 40.629 40.800 0.222 0.000 0.992 377 D HN 0.386 nan 8.370 nan 0.000 0.457 378 K N 0.278 120.649 120.400 -0.048 0.000 2.147 378 K HA -0.046 4.274 4.320 -0.001 0.000 0.205 378 K C 2.061 178.579 176.600 -0.136 0.000 1.049 378 K CA 1.091 57.339 56.287 -0.064 0.000 0.936 378 K CB -0.195 32.255 32.500 -0.083 0.000 0.722 378 K HN 0.103 nan 8.250 nan 0.000 0.446 379 G N 0.279 108.931 108.800 -0.247 0.000 2.421 379 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.217 379 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.217 379 G C 1.428 176.163 174.900 -0.274 0.000 1.143 379 G CA 0.879 45.782 45.100 -0.329 0.000 0.784 379 G HN 0.191 nan 8.290 nan 0.000 0.541 380 T N 1.238 115.613 114.554 -0.298 0.000 2.904 380 T HA 0.061 4.410 4.350 -0.001 0.000 0.267 380 T C 2.358 176.946 174.700 -0.188 0.000 1.059 380 T CA 0.426 62.312 62.100 -0.356 0.000 1.137 380 T CB -0.091 68.264 68.868 -0.855 0.000 0.879 380 T HN 0.138 nan 8.240 nan 0.000 0.467 381 L N 0.497 121.681 121.223 -0.064 0.000 2.217 381 L HA 0.006 4.346 4.340 -0.001 0.000 0.211 381 L C 2.525 179.433 176.870 0.064 0.000 1.107 381 L CA 1.160 56.037 54.840 0.061 0.000 0.783 381 L CB -0.411 41.714 42.059 0.109 0.000 0.919 381 L HN 0.285 nan 8.230 nan 0.000 0.442 382 E N -0.021 120.188 120.200 0.015 0.000 2.152 382 E HA -0.108 4.242 4.350 -0.001 0.000 0.192 382 E C 2.203 178.939 176.600 0.225 0.000 0.983 382 E CA 0.898 57.329 56.400 0.051 0.000 0.818 382 E CB -0.113 29.521 29.700 -0.109 0.000 0.758 382 E HN 0.493 nan 8.360 nan 0.000 0.467 383 G N 0.844 109.767 108.800 0.204 0.000 2.430 383 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.216 383 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.216 383 G C 1.492 176.549 174.900 0.261 0.000 1.146 383 G CA 0.115 45.426 45.100 0.351 0.000 0.793 383 G HN 0.124 nan 8.290 nan 0.000 0.537 384 L N 1.585 122.921 121.223 0.188 0.000 2.027 384 L HA 0.195 4.535 4.340 -0.001 0.000 0.206 384 L C 3.004 180.035 176.870 0.268 0.000 1.074 384 L CA 2.202 57.179 54.840 0.228 0.000 0.745 384 L CB -0.822 41.349 42.059 0.187 0.000 0.898 384 L HN 0.203 nan 8.230 nan 0.000 0.433 385 A N -0.519 122.421 122.820 0.201 0.000 1.908 385 A HA -0.296 4.024 4.320 -0.001 0.000 0.218 385 A C 2.370 180.039 177.584 0.140 0.000 1.181 385 A CA 2.133 54.265 52.037 0.158 0.000 0.627 385 A CB -0.678 18.398 19.000 0.127 0.000 0.818 385 A HN 0.459 nan 8.150 nan 0.000 0.445 386 K N -1.158 119.337 120.400 0.159 0.000 2.097 386 K HA -0.176 4.143 4.320 -0.001 0.000 0.206 386 K C 1.786 178.452 176.600 0.109 0.000 1.049 386 K CA 1.835 58.154 56.287 0.053 0.000 0.933 386 K CB -0.635 31.839 32.500 -0.043 0.000 0.717 386 K HN 0.586 nan 8.250 nan 0.000 0.442 387 Y N 1.182 121.521 120.300 0.065 0.000 2.145 387 Y HA -0.214 4.336 4.550 -0.000 0.000 0.286 387 Y C 1.833 177.778 175.900 0.075 0.000 1.145 387 Y CA 1.964 60.104 58.100 0.067 0.000 1.148 387 Y CB -0.382 38.124 38.460 0.077 0.000 0.981 387 Y HN 0.182 nan 8.280 nan 0.000 0.507 388 Q N 0.046 119.802 119.800 -0.074 0.000 2.181 388 Q HA -0.258 4.082 4.340 -0.001 0.000 0.205 388 Q C 2.191 178.117 176.000 -0.124 0.000 0.980 388 Q CA 1.901 57.601 55.803 -0.172 0.000 0.862 388 Q CB -0.199 28.558 28.738 0.032 0.000 0.905 388 Q HN 0.714 nan 8.270 nan 0.000 0.429 389 E N 0.523 120.708 120.200 -0.026 0.000 2.028 389 E HA -0.183 4.166 4.350 -0.001 0.000 0.191 389 E C 1.925 178.532 176.600 0.011 0.000 0.988 389 E CA 1.112 57.532 56.400 0.033 0.000 0.799 389 E CB -0.132 29.639 29.700 0.119 0.000 0.755 389 E HN 0.325 nan 8.360 nan 0.000 0.447 390 A N 1.350 124.194 122.820 0.040 0.000 1.933 390 A HA -0.232 4.088 4.320 -0.001 0.000 0.218 390 A C 2.144 179.646 177.584 -0.137 0.000 1.175 390 A CA 1.624 53.639 52.037 -0.037 0.000 0.628 390 A CB -0.942 18.082 19.000 0.040 0.000 0.814 390 A HN 0.471 nan 8.150 nan 0.000 0.444 391 N N 0.441 118.983 118.700 -0.263 0.000 2.120 391 N HA -0.157 4.583 4.740 -0.001 0.000 0.188 391 N C 1.958 177.403 175.510 -0.108 0.000 1.024 391 N CA 1.431 54.325 53.050 -0.260 0.000 0.852 391 N CB -0.236 37.884 38.487 -0.612 0.000 1.003 391 N HN 0.359 nan 8.380 nan 0.000 0.424 392 A N 1.636 124.386 122.820 -0.115 0.000 1.917 392 A HA -0.147 4.173 4.320 -0.001 0.000 0.219 392 A C 2.281 179.821 177.584 -0.075 0.000 1.182 392 A CA 1.129 53.132 52.037 -0.056 0.000 0.633 392 A CB -0.626 18.341 19.000 -0.054 0.000 0.819 392 A HN 0.375 nan 8.150 nan 0.000 0.448 393 I N -0.580 119.900 120.570 -0.149 0.000 2.094 393 I HA -0.208 3.961 4.170 -0.001 0.000 0.234 393 I C 2.334 178.349 176.117 -0.170 0.000 1.063 393 I CA 1.459 62.601 61.300 -0.264 0.000 1.328 393 I CB -0.661 37.090 38.000 -0.415 0.000 1.058 393 I HN 0.153 nan 8.210 nan 0.000 0.400 394 V N 0.672 120.534 119.914 -0.087 0.000 2.453 394 V HA -0.330 3.789 4.120 -0.001 0.000 0.252 394 V C 2.486 178.533 176.094 -0.077 0.000 1.068 394 V CA 2.312 64.623 62.300 0.018 0.000 1.070 394 V CB -1.245 30.672 31.823 0.157 0.000 0.664 394 V HN 0.497 nan 8.190 nan 0.000 0.461 395 H N 0.920 119.828 119.070 -0.269 0.000 2.357 395 H HA -0.142 4.413 4.556 -0.000 0.000 0.301 395 H C 2.175 177.317 175.328 -0.309 0.000 1.082 395 H CA 2.156 57.861 56.048 -0.572 0.000 1.342 395 H CB -0.046 29.494 29.762 -0.371 0.000 1.389 395 H HN 0.269 nan 8.280 nan 0.000 0.511 396 K N 0.488 120.697 120.400 -0.318 0.000 2.057 396 K HA -0.059 4.261 4.320 -0.001 0.000 0.206 396 K C 2.274 178.761 176.600 -0.190 0.000 1.050 396 K CA 1.619 57.737 56.287 -0.282 0.000 0.935 396 K CB -0.442 31.979 32.500 -0.131 0.000 0.715 396 K HN 0.392 nan 8.250 nan 0.000 0.439 397 M N -0.696 118.848 119.600 -0.094 0.000 2.260 397 M HA -0.219 4.261 4.480 -0.001 0.000 0.261 397 M C 1.714 177.995 176.300 -0.031 0.000 1.066 397 M CA 1.641 56.936 55.300 -0.008 0.000 1.082 397 M CB -0.370 32.272 32.600 0.070 0.000 1.388 397 M HN 0.197 nan 8.290 nan 0.000 0.419 398 Y N 1.240 121.381 120.300 -0.265 0.000 2.176 398 Y HA -0.139 4.410 4.550 -0.000 0.000 0.291 398 Y C 2.276 178.027 175.900 -0.247 0.000 1.122 398 Y CA 1.391 59.336 58.100 -0.257 0.000 1.128 398 Y CB -0.144 38.023 38.460 -0.488 0.000 1.005 398 Y HN 0.117 nan 8.280 nan 0.000 0.509 399 E N 0.102 120.088 120.200 -0.357 0.000 2.171 399 E HA -0.203 4.147 4.350 -0.001 0.000 0.197 399 E C 1.034 177.478 176.600 -0.260 0.000 0.997 399 E CA 1.527 57.718 56.400 -0.348 0.000 0.810 399 E CB -0.297 29.203 29.700 -0.334 0.000 0.738 399 E HN 0.597 nan 8.360 nan 0.000 0.467 400 D N -0.583 119.697 120.400 -0.200 0.000 2.328 400 D HA 0.110 4.749 4.640 -0.001 0.000 0.221 400 D C 0.978 177.199 176.300 -0.131 0.000 1.072 400 D CA 0.622 54.541 54.000 -0.135 0.000 0.850 400 D CB 0.264 41.014 40.800 -0.083 0.000 0.922 400 D HN 0.241 nan 8.370 nan 0.000 0.516 401 G N 1.515 110.202 108.800 -0.188 0.000 2.233 401 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.270 401 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.270 401 G C 1.063 175.919 174.900 -0.073 0.000 1.011 401 G CA 1.180 46.188 45.100 -0.153 0.000 0.762 401 G HN 0.420 nan 8.290 nan 0.000 0.511 402 T N -1.829 112.696 114.554 -0.047 0.000 3.163 402 T HA 0.569 4.919 4.350 -0.001 0.000 0.252 402 T C 1.059 175.774 174.700 0.025 0.000 1.056 402 T CA -0.287 61.806 62.100 -0.012 0.000 0.947 402 T CB 0.356 69.217 68.868 -0.012 0.000 1.016 402 T HN 0.401 nan 8.240 nan 0.000 0.554 403 L N 2.291 123.547 121.223 0.055 0.000 2.439 403 L HA 0.246 4.586 4.340 -0.001 0.000 0.269 403 L C 0.595 177.504 176.870 0.065 0.000 1.179 403 L CA -0.549 54.348 54.840 0.096 0.000 0.828 403 L CB 0.309 42.475 42.059 0.180 0.000 1.106 403 L HN 0.121 nan 8.230 nan 0.000 0.467 404 T N 2.294 116.881 114.554 0.056 0.000 2.822 404 T HA 0.118 4.468 4.350 -0.001 0.000 0.288 404 T C 1.091 175.815 174.700 0.039 0.000 0.991 404 T CA 1.004 63.125 62.100 0.035 0.000 1.176 404 T CB 0.329 69.212 68.868 0.024 0.000 0.951 404 T HN 1.023 nan 8.240 nan 0.000 0.526 405 G N 3.108 111.924 108.800 0.028 0.000 2.155 405 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.257 405 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.257 405 G C 0.824 175.751 174.900 0.045 0.000 0.983 405 G CA 0.830 45.947 45.100 0.029 0.000 0.676 405 G HN 0.755 nan 8.290 nan 0.000 0.528 406 Q N 0.397 120.228 119.800 0.052 0.000 2.124 406 Q HA -0.153 4.187 4.340 -0.001 0.000 0.202 406 Q C 2.611 178.631 176.000 0.033 0.000 0.977 406 Q CA 1.862 57.703 55.803 0.064 0.000 0.850 406 Q CB -0.111 28.660 28.738 0.056 0.000 0.901 406 Q HN 0.642 nan 8.270 nan 0.000 0.429 407 K N -1.458 118.950 120.400 0.012 0.000 2.284 407 K HA 0.094 4.414 4.320 -0.001 0.000 0.198 407 K C 1.348 177.954 176.600 0.010 0.000 1.048 407 K CA 1.022 57.309 56.287 0.000 0.000 0.987 407 K CB 0.134 32.627 32.500 -0.013 0.000 0.800 407 K HN 0.082 nan 8.250 nan 0.000 0.486 408 T N 1.082 115.646 114.554 0.016 0.000 3.348 408 T HA 0.005 4.355 4.350 -0.001 0.000 0.233 408 T C 0.532 175.248 174.700 0.027 0.000 0.960 408 T CA 0.260 62.370 62.100 0.017 0.000 1.343 408 T CB -0.317 68.557 68.868 0.010 0.000 1.068 408 T HN 0.116 nan 8.240 nan 0.000 0.410 409 N N 1.972 120.688 118.700 0.027 0.000 3.301 409 N HA 0.263 5.002 4.740 -0.001 0.000 0.289 409 N C -0.637 174.900 175.510 0.046 0.000 1.343 409 N CA -0.158 52.911 53.050 0.031 0.000 1.136 409 N CB -0.108 38.388 38.487 0.016 0.000 1.402 409 N HN 0.121 nan 8.380 nan 0.000 0.516 410 R N 1.588 122.130 120.500 0.069 0.000 2.585 410 R HA 0.377 4.717 4.340 -0.001 0.000 0.278 410 R C -2.493 173.891 176.300 0.140 0.000 1.663 410 R CA -1.561 54.601 56.100 0.104 0.000 1.592 410 R CB 0.553 30.923 30.300 0.117 0.000 1.200 410 R HN 0.238 nan 8.270 nan 0.000 0.611 411 P HA -0.026 nan 4.420 nan 0.000 0.266 411 P C -0.719 176.758 177.300 0.295 0.000 1.193 411 P CA -0.010 63.220 63.100 0.216 0.000 0.770 411 P CB 0.557 32.403 31.700 0.243 0.000 0.836 412 N N 2.858 121.665 118.700 0.178 0.000 2.453 412 N HA 0.153 4.892 4.740 -0.001 0.000 0.253 412 N C -2.130 173.313 175.510 -0.111 0.000 1.252 412 N CA -1.298 51.793 53.050 0.068 0.000 0.917 412 N CB -0.478 38.021 38.487 0.020 0.000 1.117 412 N HN 0.341 nan 8.380 nan 0.000 0.442 413 P HA 0.277 nan 4.420 nan 0.000 0.274 413 P C -2.653 174.246 177.300 -0.667 0.000 1.237 413 P CA -1.138 61.382 63.100 -0.967 0.000 0.793 413 P CB -0.070 31.269 31.700 -0.602 0.000 0.977 414 P HA 0.093 nan 4.420 nan 0.000 0.271 414 P C -0.097 177.034 177.300 -0.282 0.000 1.216 414 P CA -0.010 62.846 63.100 -0.407 0.000 0.776 414 P CB 0.158 31.625 31.700 -0.388 0.000 0.881 415 E N 5.316 125.417 120.200 -0.164 0.000 2.415 415 E HA 0.037 4.387 4.350 -0.001 0.000 0.262 415 E C -1.749 174.613 176.600 -0.397 0.000 1.038 415 E CA -1.488 54.809 56.400 -0.171 0.000 0.921 415 E CB -0.088 29.625 29.700 0.021 0.000 0.950 415 E HN 0.364 nan 8.360 nan 0.000 0.438 416 P HA 0.003 nan 4.420 nan 0.000 0.255 416 P C -0.381 176.776 177.300 -0.239 0.000 1.427 416 P CA 0.138 62.977 63.100 -0.436 0.000 0.863 416 P CB 0.151 31.513 31.700 -0.564 0.000 1.444 417 E N 2.474 122.537 120.200 -0.228 0.000 2.338 417 E HA 0.119 4.468 4.350 -0.001 0.000 0.272 417 E C 0.115 176.633 176.600 -0.138 0.000 1.029 417 E CA -0.406 55.891 56.400 -0.171 0.000 0.872 417 E CB 0.547 30.128 29.700 -0.200 0.000 1.015 417 E HN -0.006 nan 8.360 nan 0.000 0.417 418 K N 4.281 124.628 120.400 -0.087 0.000 2.138 418 K HA 0.508 4.827 4.320 -0.001 0.000 0.263 418 K C -2.517 174.064 176.600 -0.031 0.000 0.965 418 K CA -2.357 53.899 56.287 -0.051 0.000 0.868 418 K CB 0.474 32.961 32.500 -0.023 0.000 1.083 418 K HN 0.287 nan 8.250 nan 0.000 0.443 419 P HA 0.204 nan 4.420 nan 0.000 0.269 419 P C -0.148 177.201 177.300 0.081 0.000 1.217 419 P CA 0.252 63.378 63.100 0.043 0.000 0.783 419 P CB 0.526 32.269 31.700 0.071 0.000 0.898 420 G N 0.164 109.032 108.800 0.112 0.000 2.321 420 G HA2 0.396 4.356 3.960 -0.001 0.000 0.296 420 G HA3 0.396 4.356 3.960 -0.001 0.000 0.296 420 G C -2.222 172.692 174.900 0.023 0.000 1.287 420 G CA -0.662 44.509 45.100 0.118 0.000 0.846 420 G HN 0.412 nan 8.290 nan 0.000 0.508 421 F N 0.996 120.754 119.950 -0.320 0.000 2.443 421 F HA 0.568 5.095 4.527 -0.000 0.000 0.335 421 F C 0.897 176.555 175.800 -0.237 0.000 1.104 421 F CA 0.621 58.294 58.000 -0.545 0.000 1.013 421 F CB 1.826 40.128 39.000 -1.162 0.000 1.136 421 F HN 1.752 nan 8.300 nan 0.000 0.470 422 G N 6.732 114.893 108.800 -1.065 0.000 2.338 422 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.296 422 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.296 422 G C -0.212 174.479 174.900 -0.348 0.000 1.040 422 G CA 0.446 45.038 45.100 -0.847 0.000 1.004 422 G HN 1.094 nan 8.290 nan 0.000 0.509 423 I N -3.614 116.840 120.570 -0.193 0.000 2.499 423 I HA 0.693 4.863 4.170 -0.001 0.000 0.296 423 I C 1.571 177.705 176.117 0.028 0.000 0.992 423 I CA -1.324 59.950 61.300 -0.044 0.000 1.297 423 I CB 0.851 38.848 38.000 -0.005 0.000 1.410 423 I HN -0.062 nan 8.210 nan 0.000 0.507 424 F N 3.302 123.229 119.950 -0.038 0.000 2.147 424 F HA -0.238 4.289 4.527 -0.000 0.000 0.301 424 F C 2.290 178.153 175.800 0.105 0.000 1.084 424 F CA 2.464 60.477 58.000 0.022 0.000 1.268 424 F CB -0.322 38.696 39.000 0.030 0.000 1.009 424 F HN 0.683 nan 8.300 nan 0.000 0.486 425 T N -0.210 114.433 114.554 0.147 0.000 2.849 425 T HA -0.266 4.084 4.350 -0.001 0.000 0.270 425 T C 1.712 176.496 174.700 0.140 0.000 1.066 425 T CA 1.644 63.826 62.100 0.138 0.000 1.130 425 T CB -0.336 68.582 68.868 0.084 0.000 0.864 425 T HN 0.465 nan 8.240 nan 0.000 0.481 426 Q N 0.030 119.863 119.800 0.054 0.000 2.436 426 Q HA 0.162 4.501 4.340 -0.001 0.000 0.209 426 Q C 1.945 177.881 176.000 -0.107 0.000 0.965 426 Q CA 0.570 56.392 55.803 0.032 0.000 0.910 426 Q CB -0.204 28.520 28.738 -0.023 0.000 0.980 426 Q HN 0.493 nan 8.270 nan 0.000 0.491 427 L N -1.402 119.680 121.223 -0.235 0.000 2.418 427 L HA 0.033 4.373 4.340 -0.001 0.000 0.218 427 L C 0.781 177.260 176.870 -0.652 0.000 1.125 427 L CA 0.556 55.125 54.840 -0.452 0.000 0.835 427 L CB 0.275 41.960 42.059 -0.623 0.000 0.953 427 L HN 0.196 nan 8.230 nan 0.000 0.454 428 F N -2.527 117.333 119.950 -0.150 0.000 2.798 428 F HA 0.174 4.701 4.527 -0.000 0.000 0.328 428 F C 0.132 175.986 175.800 0.089 0.000 1.098 428 F CA -0.601 57.373 58.000 -0.044 0.000 1.172 428 F CB 0.698 39.674 39.000 -0.040 0.000 1.072 428 F HN -0.059 nan 8.300 nan 0.000 0.555 429 W N 1.166 122.473 121.300 0.012 0.000 3.129 429 W HA 0.570 5.230 4.660 -0.001 0.000 0.333 429 W C -1.211 175.290 176.519 -0.030 0.000 1.141 429 W CA -1.084 56.266 57.345 0.008 0.000 1.224 429 W CB 1.592 31.066 29.460 0.024 0.000 1.393 429 W HN -0.131 nan 8.180 nan 0.000 0.499 430 S N 4.199 119.360 115.700 -0.899 0.000 2.541 430 S HA 0.801 5.271 4.470 -0.001 0.000 0.271 430 S C -1.461 172.454 174.600 -1.141 0.000 1.133 430 S CA -1.008 56.670 58.200 -0.870 0.000 0.876 430 S CB 2.231 65.188 63.200 -0.404 0.000 1.105 430 S HN 0.507 nan 8.310 nan 0.000 0.470 431 K N 1.061 120.910 120.400 -0.918 0.000 2.587 431 K HA 0.602 4.922 4.320 -0.001 0.000 0.256 431 K C 0.601 177.040 176.600 -0.269 0.000 0.974 431 K CA 0.713 56.660 56.287 -0.567 0.000 0.855 431 K CB 0.882 33.041 32.500 -0.569 0.000 1.292 431 K HN 1.738 nan 8.250 nan 0.000 0.444 432 G N 3.899 112.600 108.800 -0.165 0.000 2.622 432 G HA2 -0.399 3.561 3.960 -0.001 0.000 0.307 432 G HA3 -0.399 3.561 3.960 -0.001 0.000 0.307 432 G C 0.159 175.012 174.900 -0.077 0.000 1.226 432 G CA 0.541 45.591 45.100 -0.085 0.000 0.997 432 G HN 0.709 nan 8.290 nan 0.000 0.551 433 N N 1.745 120.427 118.700 -0.029 0.000 2.327 433 N HA 0.300 5.039 4.740 -0.001 0.000 0.231 433 N C -0.113 175.408 175.510 0.018 0.000 1.130 433 N CA 0.214 53.260 53.050 -0.007 0.000 0.845 433 N CB 0.334 38.831 38.487 0.017 0.000 1.073 433 N HN 0.423 nan 8.380 nan 0.000 0.496 434 N N 1.203 119.899 118.700 -0.006 0.000 2.524 434 N HA 0.265 5.005 4.740 -0.001 0.000 0.261 434 N C -2.867 172.625 175.510 -0.030 0.000 0.998 434 N CA -2.209 50.880 53.050 0.064 0.000 0.915 434 N CB 1.712 40.334 38.487 0.226 0.000 1.187 434 N HN -0.029 nan 8.380 nan 0.000 0.507 435 P HA 0.272 nan 4.420 nan 0.000 0.276 435 P C -0.966 176.333 177.300 -0.002 0.000 1.261 435 P CA -0.567 62.541 63.100 0.014 0.000 0.800 435 P CB 0.969 32.653 31.700 -0.028 0.000 1.066 436 A N 0.616 123.454 122.820 0.031 0.000 2.310 436 A HA 0.292 4.612 4.320 -0.001 0.000 0.299 436 A C 1.846 179.438 177.584 0.013 0.000 1.147 436 A CA -0.041 52.016 52.037 0.033 0.000 0.818 436 A CB -0.015 19.033 19.000 0.080 0.000 1.096 436 A HN 0.575 nan 8.150 nan 0.000 0.495 437 S N 1.585 117.285 115.700 -0.000 0.000 2.390 437 S HA -0.217 4.253 4.470 -0.001 0.000 0.234 437 S C 1.783 176.383 174.600 0.001 0.000 1.063 437 S CA 2.265 60.459 58.200 -0.010 0.000 1.108 437 S CB -0.606 62.589 63.200 -0.009 0.000 0.975 437 S HN 0.641 nan 8.310 nan 0.000 0.442 438 L N 0.664 121.904 121.223 0.027 0.000 2.191 438 L HA -0.103 4.237 4.340 -0.001 0.000 0.212 438 L C 2.722 179.624 176.870 0.053 0.000 1.103 438 L CA 1.798 56.663 54.840 0.042 0.000 0.769 438 L CB -0.493 41.607 42.059 0.068 0.000 0.908 438 L HN 0.558 nan 8.230 nan 0.000 0.438 439 E N 0.184 120.417 120.200 0.055 0.000 2.046 439 E HA -0.222 4.127 4.350 -0.001 0.000 0.190 439 E C 2.356 178.902 176.600 -0.090 0.000 0.982 439 E CA 0.663 57.066 56.400 0.004 0.000 0.800 439 E CB 0.076 29.773 29.700 -0.004 0.000 0.756 439 E HN 0.355 nan 8.360 nan 0.000 0.449 440 L N 0.928 122.108 121.223 -0.073 0.000 2.083 440 L HA -0.185 4.155 4.340 -0.001 0.000 0.209 440 L C 2.299 179.126 176.870 -0.072 0.000 1.083 440 L CA 1.397 56.181 54.840 -0.093 0.000 0.752 440 L CB -0.319 41.688 42.059 -0.085 0.000 0.899 440 L HN 0.175 nan 8.230 nan 0.000 0.433 441 K N -0.737 119.639 120.400 -0.039 0.000 2.002 441 K HA -0.173 4.147 4.320 -0.001 0.000 0.209 441 K C 1.880 178.480 176.600 0.000 0.000 1.048 441 K CA 1.386 57.662 56.287 -0.018 0.000 0.930 441 K CB -0.557 31.939 32.500 -0.007 0.000 0.714 441 K HN 0.234 nan 8.250 nan 0.000 0.438 442 V N 1.848 121.768 119.914 0.010 0.000 2.626 442 V HA -0.167 3.952 4.120 -0.001 0.000 0.252 442 V C 2.126 178.261 176.094 0.068 0.000 1.067 442 V CA 1.066 63.398 62.300 0.054 0.000 1.081 442 V CB -0.170 31.689 31.823 0.061 0.000 0.686 442 V HN 0.258 nan 8.190 nan 0.000 0.468 443 L N -0.311 120.878 121.223 -0.056 0.000 2.007 443 L HA -0.122 4.218 4.340 -0.001 0.000 0.205 443 L C 2.588 179.384 176.870 -0.124 0.000 1.073 443 L CA 2.082 56.843 54.840 -0.132 0.000 0.744 443 L CB -0.336 41.609 42.059 -0.189 0.000 0.898 443 L HN 0.347 nan 8.230 nan 0.000 0.435 444 E N -0.529 119.619 120.200 -0.087 0.000 2.333 444 E HA -0.283 4.066 4.350 -0.001 0.000 0.198 444 E C 1.984 178.566 176.600 -0.029 0.000 1.007 444 E CA 1.039 57.402 56.400 -0.063 0.000 0.845 444 E CB -0.070 29.598 29.700 -0.055 0.000 0.766 444 E HN 0.509 nan 8.360 nan 0.000 0.507 445 M N 0.084 119.684 119.600 -0.001 0.000 2.132 445 M HA -0.094 4.386 4.480 -0.001 0.000 0.263 445 M C 2.040 178.319 176.300 -0.035 0.000 1.065 445 M CA 1.943 57.274 55.300 0.052 0.000 1.122 445 M CB -0.016 32.683 32.600 0.166 0.000 1.365 445 M HN 0.133 nan 8.290 nan 0.000 0.411 446 G N -0.614 108.030 108.800 -0.260 0.000 2.417 446 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.212 446 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.212 446 G C 1.338 176.042 174.900 -0.327 0.000 1.187 446 G CA 0.147 44.829 45.100 -0.697 0.000 0.804 446 G HN 0.383 nan 8.290 nan 0.000 0.534 447 E N 0.632 120.659 120.200 -0.289 0.000 2.150 447 E HA -0.050 4.299 4.350 -0.001 0.000 0.193 447 E C 1.958 178.727 176.600 0.281 0.000 0.985 447 E CA 0.784 57.255 56.400 0.118 0.000 0.814 447 E CB -0.047 29.677 29.700 0.039 0.000 0.752 447 E HN 0.554 nan 8.360 nan 0.000 0.466 448 N N -0.419 118.360 118.700 0.133 0.000 2.652 448 N HA 0.035 4.775 4.740 -0.001 0.000 0.226 448 N C 1.578 177.168 175.510 0.133 0.000 1.023 448 N CA 0.127 53.256 53.050 0.133 0.000 1.126 448 N CB -0.059 38.466 38.487 0.064 0.000 1.476 448 N HN 0.025 nan 8.380 nan 0.000 0.537 449 N N 1.760 120.518 118.700 0.097 0.000 2.120 449 N HA -0.093 4.647 4.740 -0.001 0.000 0.188 449 N C 1.767 177.360 175.510 0.139 0.000 1.024 449 N CA 0.589 53.704 53.050 0.109 0.000 0.852 449 N CB 0.086 38.623 38.487 0.085 0.000 1.003 449 N HN 0.140 nan 8.380 nan 0.000 0.424 450 L N 1.303 122.602 121.223 0.128 0.000 2.093 450 L HA -0.022 4.317 4.340 -0.001 0.000 0.208 450 L C 2.231 179.210 176.870 0.183 0.000 1.085 450 L CA 1.287 56.215 54.840 0.147 0.000 0.755 450 L CB -0.883 41.231 42.059 0.091 0.000 0.904 450 L HN 0.115 nan 8.230 nan 0.000 0.435 451 A N 0.314 123.276 122.820 0.238 0.000 1.877 451 A HA -0.230 4.090 4.320 -0.001 0.000 0.216 451 A C 2.251 179.942 177.584 0.178 0.000 1.186 451 A CA 1.725 53.897 52.037 0.226 0.000 0.620 451 A CB -0.410 18.771 19.000 0.302 0.000 0.822 451 A HN 0.441 nan 8.150 nan 0.000 0.443 452 K N -1.090 119.414 120.400 0.174 0.000 2.211 452 K HA -0.059 4.261 4.320 -0.001 0.000 0.203 452 K C 2.086 178.793 176.600 0.177 0.000 1.050 452 K CA 1.266 57.651 56.287 0.164 0.000 0.945 452 K CB -0.248 32.341 32.500 0.149 0.000 0.732 452 K HN 0.638 nan 8.250 nan 0.000 0.451 453 M N 0.525 120.236 119.600 0.186 0.000 2.086 453 M HA -0.232 4.247 4.480 -0.001 0.000 0.261 453 M C 2.378 178.758 176.300 0.134 0.000 1.067 453 M CA 1.690 57.114 55.300 0.207 0.000 1.116 453 M CB -0.296 32.428 32.600 0.207 0.000 1.348 453 M HN 0.272 nan 8.290 nan 0.000 0.407 454 H N -0.413 118.639 119.070 -0.031 0.000 2.270 454 H HA -0.151 4.405 4.556 -0.001 0.000 0.299 454 H C 1.878 177.184 175.328 -0.038 0.000 1.077 454 H CA 2.290 58.240 56.048 -0.163 0.000 1.294 454 H CB -0.169 29.443 29.762 -0.249 0.000 1.371 454 H HN 0.298 nan 8.280 nan 0.000 0.491 455 V N 0.919 120.785 119.914 -0.080 0.000 2.317 455 V HA -0.284 3.835 4.120 -0.001 0.000 0.251 455 V C 2.932 179.135 176.094 0.182 0.000 1.065 455 V CA 1.898 64.225 62.300 0.045 0.000 1.049 455 V CB -1.213 30.699 31.823 0.148 0.000 0.651 455 V HN 0.693 nan 8.190 nan 0.000 0.450 456 G N -0.541 108.370 108.800 0.185 0.000 2.418 456 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.217 456 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.217 456 G C 1.589 176.697 174.900 0.347 0.000 1.158 456 G CA 0.958 46.248 45.100 0.316 0.000 0.771 456 G HN 0.474 nan 8.290 nan 0.000 0.545 457 L N 0.706 121.956 121.223 0.044 0.000 2.017 457 L HA -0.014 4.325 4.340 -0.001 0.000 0.208 457 L C 3.353 180.102 176.870 -0.202 0.000 1.073 457 L CA 1.116 55.728 54.840 -0.381 0.000 0.745 457 L CB -0.318 41.341 42.059 -0.666 0.000 0.894 457 L HN 0.286 nan 8.230 nan 0.000 0.432 458 A N -1.061 121.571 122.820 -0.314 0.000 2.067 458 A HA -0.166 4.154 4.320 -0.001 0.000 0.219 458 A C 0.997 178.279 177.584 -0.504 0.000 1.158 458 A CA 1.196 52.962 52.037 -0.452 0.000 0.661 458 A CB -0.701 17.876 19.000 -0.706 0.000 0.801 458 A HN 0.548 nan 8.150 nan 0.000 0.452 459 H N -1.424 117.683 119.070 0.062 0.000 2.502 459 H HA 0.379 4.934 4.556 -0.001 0.000 0.268 459 H C 0.144 175.569 175.328 0.161 0.000 1.177 459 H CA -0.207 55.931 56.048 0.152 0.000 0.961 459 H CB 0.070 29.945 29.762 0.189 0.000 1.737 459 H HN 0.053 nan 8.280 nan 0.000 0.569 460 V N 1.185 121.211 119.914 0.187 0.000 5.500 460 V HA -0.341 3.779 4.120 -0.001 0.000 0.218 460 V C 0.475 176.694 176.094 0.209 0.000 0.706 460 V CA 1.364 63.761 62.300 0.162 0.000 0.574 460 V CB -1.593 30.087 31.823 -0.239 0.000 0.227 460 V HN 0.849 nan 8.190 nan 0.000 0.528 461 N N 1.470 120.384 118.700 0.358 0.000 2.626 461 N HA 0.300 5.040 4.740 -0.001 0.000 0.249 461 N C -1.532 173.983 175.510 0.009 0.000 1.021 461 N CA -1.926 51.218 53.050 0.156 0.000 0.886 461 N CB 2.244 40.812 38.487 0.135 0.000 1.149 461 N HN 0.072 nan 8.380 nan 0.000 0.517 462 P HA -0.144 nan 4.420 nan 0.000 0.214 462 P C 1.290 178.129 177.300 -0.767 0.000 1.172 462 P CA 1.567 64.125 63.100 -0.904 0.000 0.925 462 P CB 0.065 31.506 31.700 -0.431 0.000 0.793 463 G N -1.257 107.358 108.800 -0.309 0.000 2.498 463 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.219 463 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.219 463 G C 1.608 176.470 174.900 -0.063 0.000 1.119 463 G CA 0.763 45.787 45.100 -0.127 0.000 0.766 463 G HN 0.411 nan 8.290 nan 0.000 0.552 464 G N -0.152 108.623 108.800 -0.041 0.000 2.598 464 G HA2 0.006 3.966 3.960 -0.001 0.000 0.215 464 G HA3 0.006 3.966 3.960 -0.001 0.000 0.215 464 G C 1.329 176.368 174.900 0.231 0.000 1.131 464 G CA 0.888 46.054 45.100 0.111 0.000 0.785 464 G HN 0.698 nan 8.290 nan 0.000 0.539 465 W N 0.552 121.896 121.300 0.073 0.000 2.725 465 W HA 0.326 4.986 4.660 -0.001 0.000 0.336 465 W C 1.425 177.984 176.519 0.066 0.000 1.012 465 W CA 0.704 58.086 57.345 0.062 0.000 1.566 465 W CB -0.174 29.293 29.460 0.011 0.000 1.068 465 W HN 0.034 nan 8.180 nan 0.000 0.546 466 T N -1.653 112.799 114.554 -0.170 0.000 3.074 466 T HA 0.150 4.500 4.350 -0.001 0.000 0.182 466 T C 1.425 176.106 174.700 -0.032 0.000 0.747 466 T CA 1.206 63.193 62.100 -0.188 0.000 1.884 466 T CB -0.856 67.740 68.868 -0.454 0.000 2.388 466 T HN 0.048 nan 8.240 nan 0.000 0.421 467 Y N 1.893 122.190 120.300 -0.006 0.000 2.062 467 Y HA -0.024 4.526 4.550 -0.001 0.000 0.272 467 Y C 3.458 179.380 175.900 0.037 0.000 1.117 467 Y CA 1.905 60.023 58.100 0.029 0.000 1.095 467 Y CB -1.456 36.998 38.460 -0.010 0.000 0.985 467 Y HN 0.341 nan 8.280 nan 0.000 0.479 468 T N -0.103 114.579 114.554 0.213 0.000 2.635 468 T HA -0.136 4.214 4.350 -0.001 0.000 0.267 468 T C 0.523 175.291 174.700 0.114 0.000 1.040 468 T CA 1.520 63.694 62.100 0.123 0.000 1.156 468 T CB -0.210 68.704 68.868 0.077 0.000 0.863 468 T HN 0.201 nan 8.240 nan 0.000 0.430 469 E N -1.141 119.134 120.200 0.125 0.000 2.378 469 E HA 0.519 4.869 4.350 -0.001 0.000 0.265 469 E C 0.839 177.550 176.600 0.186 0.000 0.932 469 E CA -0.036 56.448 56.400 0.140 0.000 0.795 469 E CB 1.812 31.596 29.700 0.141 0.000 1.296 469 E HN 0.281 nan 8.360 nan 0.000 0.438 470 G N 1.665 110.581 108.800 0.193 0.000 2.687 470 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.303 470 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.303 470 G C 0.960 176.024 174.900 0.274 0.000 1.209 470 G CA 0.460 45.708 45.100 0.247 0.000 0.968 470 G HN 0.649 nan 8.290 nan 0.000 0.549 471 W N 2.353 123.703 121.300 0.084 0.000 2.302 471 W HA -0.177 4.483 4.660 -0.001 0.000 0.320 471 W C 2.663 179.193 176.519 0.018 0.000 1.241 471 W CA 2.859 60.227 57.345 0.039 0.000 1.264 471 W CB -0.882 28.585 29.460 0.012 0.000 1.154 471 W HN 0.704 nan 8.180 nan 0.000 0.483 472 G N 0.609 109.506 108.800 0.163 0.000 2.514 472 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.217 472 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.217 472 G C -0.949 173.955 174.900 0.006 0.000 1.198 472 G CA 1.550 46.685 45.100 0.058 0.000 0.780 472 G HN 0.215 nan 8.290 nan 0.000 0.565 473 P HA -0.039 nan 4.420 nan 0.000 0.216 473 P C 2.216 179.510 177.300 -0.009 0.000 1.153 473 P CA 1.122 64.238 63.100 0.026 0.000 0.848 473 P CB -0.088 31.644 31.700 0.055 0.000 0.787 474 M N -1.498 118.083 119.600 -0.031 0.000 2.213 474 M HA -0.177 4.303 4.480 -0.001 0.000 0.263 474 M C 1.998 178.198 176.300 -0.168 0.000 1.062 474 M CA 1.614 56.870 55.300 -0.074 0.000 1.105 474 M CB -0.846 31.707 32.600 -0.078 0.000 1.385 474 M HN -0.061 nan 8.290 nan 0.000 0.417 475 N N 0.515 119.038 118.700 -0.296 0.000 2.188 475 N HA -0.162 4.577 4.740 -0.001 0.000 0.184 475 N C 1.720 177.180 175.510 -0.083 0.000 1.018 475 N CA 1.230 54.093 53.050 -0.312 0.000 0.858 475 N CB -0.033 38.231 38.487 -0.372 0.000 0.989 475 N HN 0.188 nan 8.380 nan 0.000 0.426 476 R N -0.180 120.290 120.500 -0.050 0.000 2.066 476 R HA -0.004 4.336 4.340 -0.001 0.000 0.232 476 R C 2.011 178.318 176.300 0.013 0.000 1.131 476 R CA 1.261 57.358 56.100 -0.005 0.000 0.955 476 R CB -0.372 29.928 30.300 -0.000 0.000 0.851 476 R HN 0.276 nan 8.270 nan 0.000 0.432 477 A N 0.312 123.141 122.820 0.015 0.000 1.883 477 A HA -0.257 4.063 4.320 -0.001 0.000 0.217 477 A C 2.050 179.656 177.584 0.036 0.000 1.186 477 A CA 1.583 53.634 52.037 0.024 0.000 0.624 477 A CB -1.052 17.970 19.000 0.036 0.000 0.822 477 A HN 0.638 nan 8.150 nan 0.000 0.444 478 Y N 0.573 120.828 120.300 -0.075 0.000 2.128 478 Y HA -0.206 4.344 4.550 -0.001 0.000 0.284 478 Y C 2.337 178.201 175.900 -0.060 0.000 1.154 478 Y CA 2.095 60.147 58.100 -0.080 0.000 1.149 478 Y CB -0.379 38.008 38.460 -0.123 0.000 0.976 478 Y HN 0.066 nan 8.280 nan 0.000 0.505 479 V N 0.971 120.933 119.914 0.080 0.000 2.295 479 V HA -0.309 3.810 4.120 -0.001 0.000 0.246 479 V C 2.172 178.228 176.094 -0.063 0.000 1.049 479 V CA 2.430 64.736 62.300 0.009 0.000 1.024 479 V CB -0.642 31.216 31.823 0.059 0.000 0.648 479 V HN 0.473 nan 8.190 nan 0.000 0.447 480 E N -0.248 119.930 120.200 -0.038 0.000 2.106 480 E HA -0.161 4.188 4.350 -0.001 0.000 0.192 480 E C 2.229 178.796 176.600 -0.054 0.000 0.984 480 E CA 1.315 57.695 56.400 -0.034 0.000 0.806 480 E CB -0.174 29.517 29.700 -0.016 0.000 0.750 480 E HN 0.544 nan 8.360 nan 0.000 0.458 481 I N 1.335 121.853 120.570 -0.087 0.000 2.179 481 I HA -0.297 3.873 4.170 -0.001 0.000 0.242 481 I C 2.652 178.699 176.117 -0.117 0.000 1.088 481 I CA 1.073 62.315 61.300 -0.096 0.000 1.357 481 I CB -0.257 37.664 38.000 -0.131 0.000 1.051 481 I HN 0.133 nan 8.210 nan 0.000 0.409 482 Q N 0.295 119.953 119.800 -0.238 0.000 2.030 482 Q HA -0.288 4.052 4.340 -0.001 0.000 0.204 482 Q C 1.905 177.885 176.000 -0.034 0.000 0.986 482 Q CA 1.816 57.498 55.803 -0.201 0.000 0.843 482 Q CB -0.744 27.788 28.738 -0.343 0.000 0.904 482 Q HN 0.539 nan 8.270 nan 0.000 0.420 483 D N 0.341 120.713 120.400 -0.048 0.000 2.190 483 D HA -0.204 4.436 4.640 -0.001 0.000 0.200 483 D C 1.684 177.986 176.300 0.004 0.000 0.992 483 D CA 1.049 55.041 54.000 -0.013 0.000 0.854 483 D CB 0.234 41.025 40.800 -0.016 0.000 0.936 483 D HN 0.375 nan 8.370 nan 0.000 0.462 484 E N -1.134 119.074 120.200 0.013 0.000 2.086 484 E HA -0.176 4.174 4.350 -0.001 0.000 0.190 484 E C 2.080 178.713 176.600 0.054 0.000 0.975 484 E CA 0.173 56.587 56.400 0.024 0.000 0.813 484 E CB -0.228 29.485 29.700 0.023 0.000 0.768 484 E HN 0.272 nan 8.360 nan 0.000 0.457 485 Y N 1.497 121.760 120.300 -0.060 0.000 2.114 485 Y HA -0.256 4.293 4.550 -0.000 0.000 0.282 485 Y C 2.269 178.141 175.900 -0.048 0.000 1.165 485 Y CA 2.318 60.384 58.100 -0.056 0.000 1.148 485 Y CB -0.617 37.798 38.460 -0.076 0.000 0.972 485 Y HN 0.009 nan 8.280 nan 0.000 0.504 486 T N 0.599 115.130 114.554 -0.039 0.000 2.821 486 T HA -0.147 4.202 4.350 -0.001 0.000 0.267 486 T C 1.798 176.424 174.700 -0.123 0.000 1.046 486 T CA 1.703 63.727 62.100 -0.126 0.000 1.139 486 T CB -0.140 68.714 68.868 -0.025 0.000 0.871 486 T HN 0.323 nan 8.240 nan 0.000 0.454 487 K N 0.671 121.028 120.400 -0.072 0.000 2.057 487 K HA 0.069 4.389 4.320 -0.001 0.000 0.206 487 K C 2.330 178.882 176.600 -0.079 0.000 1.050 487 K CA 1.161 57.412 56.287 -0.060 0.000 0.935 487 K CB -0.208 32.272 32.500 -0.034 0.000 0.715 487 K HN 0.343 nan 8.250 nan 0.000 0.439 488 M N 0.538 120.082 119.600 -0.094 0.000 2.229 488 M HA -0.175 4.304 4.480 -0.001 0.000 0.264 488 M C 2.349 178.562 176.300 -0.146 0.000 1.063 488 M CA 1.413 56.654 55.300 -0.098 0.000 1.114 488 M CB -0.093 32.462 32.600 -0.075 0.000 1.387 488 M HN 0.185 nan 8.290 nan 0.000 0.420 489 Q N 0.738 120.397 119.800 -0.234 0.000 2.119 489 Q HA -0.215 4.124 4.340 -0.001 0.000 0.201 489 Q C 1.810 177.718 176.000 -0.153 0.000 0.972 489 Q CA 1.756 57.405 55.803 -0.257 0.000 0.847 489 Q CB 0.110 28.607 28.738 -0.401 0.000 0.903 489 Q HN 0.679 nan 8.270 nan 0.000 0.433 490 E N -0.288 119.840 120.200 -0.121 0.000 2.216 490 E HA -0.144 4.206 4.350 -0.001 0.000 0.192 490 E C 2.019 178.580 176.600 -0.065 0.000 0.988 490 E CA 0.316 56.668 56.400 -0.081 0.000 0.834 490 E CB -0.275 29.387 29.700 -0.064 0.000 0.772 490 E HN 0.260 nan 8.360 nan 0.000 0.479 491 L N 2.168 123.352 121.223 -0.066 0.000 2.056 491 L HA -0.121 4.219 4.340 -0.001 0.000 0.207 491 L C 2.434 179.273 176.870 -0.050 0.000 1.078 491 L CA 2.372 57.181 54.840 -0.051 0.000 0.749 491 L CB -0.917 41.114 42.059 -0.047 0.000 0.901 491 L HN 0.366 nan 8.230 nan 0.000 0.433 492 S N -0.006 115.657 115.700 -0.062 0.000 2.383 492 S HA -0.115 4.355 4.470 -0.001 0.000 0.227 492 S C 2.202 176.772 174.600 -0.051 0.000 1.026 492 S CA 0.917 59.083 58.200 -0.057 0.000 0.981 492 S CB -0.619 62.540 63.200 -0.068 0.000 0.818 492 S HN 0.476 nan 8.310 nan 0.000 0.472 493 A N 2.245 125.032 122.820 -0.055 0.000 1.851 493 A HA -0.019 4.301 4.320 -0.001 0.000 0.216 493 A C 2.248 179.810 177.584 -0.036 0.000 1.195 493 A CA 1.786 53.795 52.037 -0.046 0.000 0.622 493 A CB -1.140 17.831 19.000 -0.048 0.000 0.831 493 A HN 0.494 nan 8.150 nan 0.000 0.444 494 L N -0.467 120.735 121.223 -0.035 0.000 2.127 494 L HA -0.192 4.148 4.340 -0.001 0.000 0.211 494 L C 2.538 179.393 176.870 -0.026 0.000 1.089 494 L CA 2.507 57.330 54.840 -0.028 0.000 0.757 494 L CB -0.670 41.372 42.059 -0.027 0.000 0.899 494 L HN 0.613 nan 8.230 nan 0.000 0.434 495 Q N -0.257 119.526 119.800 -0.029 0.000 2.002 495 Q HA -0.185 4.154 4.340 -0.001 0.000 0.204 495 Q C 2.227 178.212 176.000 -0.024 0.000 0.988 495 Q CA 2.499 58.286 55.803 -0.026 0.000 0.843 495 Q CB -0.659 28.061 28.738 -0.030 0.000 0.908 495 Q HN 0.483 nan 8.270 nan 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