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 3ehn_1_A DATA FIRST_RESID 33 DATA SEQUENCE ELGPLKYGAR FMNMQQRVIP IGSPSLTTGP GNDLQNTDLI SSGNYIGYFG DATA SEQUENCE NNNNWGFNNE ANWNFTDSRM NYAYQNFYSQ IFLPWNEIYE IAKDSDSPSE DATA SEQUENCE QAILEIANIV RNIAWLRATD VFGPIAYNSA GDGSIAPKFD SQEVVYRSML DATA SEQUENCE ADLSKSVELL NTISYSVMAQ YDLIYNGNVQ NWVKLANSLM LRIVVRVHFI DATA SEQUENCE DETLAKEYIT KALDPKNGGV IEDISSEAKI KSSDKMPLLN SMLASVNEYN DATA SEQUENCE ETRMGATIWG YLDGYKDPRL SAYFTEGTYG SGSWAQTGYF PVAPTNSKSK DATA SEQUENCE SETSYSAKFA SRPKVDSNSP LYWFRASETY FLKAEAALYN LIGGDPKTFY DATA SEQUENCE EQGINISFQE QGVSGVATYL SGTGKPTGLT GSNYKYGTYN HDLSIGNTSP DATA SEQUENCE KWDDYTGNLS KQEEQLQKII TQKYLALYPN AVEAWTEYRR TGFPYLMKPM DATA SEQUENCE DEAAPGRIGA SIEDCRVPER FRFAPTAYNS NPNMAEIPTL LGGGDIGATK DATA SEQUENCE LWWVRSNRPK QPNQ 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 33 E HA 0.000 nan 4.350 nan 0.000 0.291 33 E C 0.000 176.625 176.600 0.041 0.000 1.382 33 E CA 0.000 56.423 56.400 0.039 0.000 0.976 33 E CB 0.000 29.722 29.700 0.036 0.000 0.812 34 L N 1.774 123.038 121.223 0.068 0.000 2.056 34 L HA 0.009 4.358 4.340 0.015 0.000 0.207 34 L C 2.208 179.146 176.870 0.112 0.000 1.078 34 L CA 2.581 57.485 54.840 0.107 0.000 0.749 34 L CB -0.874 41.276 42.059 0.151 0.000 0.901 34 L HN 0.502 nan 8.230 nan 0.000 0.433 35 G N -0.450 108.421 108.800 0.120 0.000 2.414 35 G HA2 -0.155 3.814 3.960 0.015 0.000 0.215 35 G HA3 -0.155 3.814 3.960 0.015 0.000 0.215 35 G C -0.717 174.113 174.900 -0.118 0.000 1.188 35 G CA 0.666 45.792 45.100 0.042 0.000 0.783 35 G HN 0.327 nan 8.290 nan 0.000 0.537 36 P HA 0.057 nan 4.420 nan 0.000 0.221 36 P C 1.506 178.793 177.300 -0.022 0.000 1.150 36 P CA 0.505 63.653 63.100 0.080 0.000 0.800 36 P CB 0.139 31.915 31.700 0.127 0.000 0.787 37 L N -1.920 119.273 121.223 -0.049 0.000 2.556 37 L HA 0.186 4.534 4.340 0.015 0.000 0.226 37 L C 1.677 178.440 176.870 -0.177 0.000 1.089 37 L CA 1.479 56.265 54.840 -0.089 0.000 0.864 37 L CB -0.275 41.746 42.059 -0.064 0.000 1.067 37 L HN -0.174 nan 8.230 nan 0.000 0.477 38 K N -2.799 117.447 120.400 -0.256 0.000 2.524 38 K HA 0.180 4.509 4.320 0.015 0.000 0.210 38 K C 1.502 177.751 176.600 -0.585 0.000 1.340 38 K CA 0.405 56.382 56.287 -0.516 0.000 0.880 38 K CB 0.198 32.193 32.500 -0.841 0.000 1.616 38 K HN -0.065 nan 8.250 nan 0.000 0.457 39 Y N 0.695 120.874 120.300 -0.200 0.000 2.396 39 Y HA 0.178 4.737 4.550 0.015 0.000 0.292 39 Y C 2.310 178.038 175.900 -0.287 0.000 1.128 39 Y CA 0.317 58.287 58.100 -0.217 0.000 1.194 39 Y CB -0.832 37.492 38.460 -0.228 0.000 1.124 39 Y HN 0.194 nan 8.280 nan 0.000 0.543 40 G N 1.272 109.808 108.800 -0.439 0.000 2.830 40 G HA2 -0.452 3.516 3.960 0.015 0.000 0.230 40 G HA3 -0.452 3.516 3.960 0.015 0.000 0.230 40 G C 1.879 176.477 174.900 -0.504 0.000 1.172 40 G CA 2.248 46.582 45.100 -1.277 0.000 0.764 40 G HN 0.503 nan 8.290 nan 0.000 0.640 41 A N 0.294 122.968 122.820 -0.243 0.000 1.873 41 A HA 0.042 4.371 4.320 0.015 0.000 0.215 41 A C 2.464 180.060 177.584 0.019 0.000 1.186 41 A CA 1.747 53.766 52.037 -0.031 0.000 0.616 41 A CB -0.407 18.580 19.000 -0.021 0.000 0.823 41 A HN 0.435 nan 8.150 nan 0.000 0.442 42 R N -1.837 118.668 120.500 0.007 0.000 2.105 42 R HA -0.155 4.194 4.340 0.015 0.000 0.239 42 R C 1.936 178.318 176.300 0.136 0.000 1.135 42 R CA 1.598 57.726 56.100 0.047 0.000 0.967 42 R CB -0.530 29.779 30.300 0.016 0.000 0.861 42 R HN 0.551 nan 8.270 nan 0.000 0.442 43 F N 1.277 121.219 119.950 -0.014 0.000 2.163 43 F HA -0.018 4.518 4.527 0.014 0.000 0.297 43 F C 2.148 177.999 175.800 0.085 0.000 1.094 43 F CA 1.200 59.215 58.000 0.025 0.000 1.290 43 F CB -0.152 38.853 39.000 0.009 0.000 1.017 43 F HN -0.127 nan 8.300 nan 0.000 0.483 44 M N -0.257 119.351 119.600 0.014 0.000 2.175 44 M HA -0.189 4.300 4.480 0.015 0.000 0.264 44 M C 1.966 178.245 176.300 -0.036 0.000 1.063 44 M CA 1.625 56.896 55.300 -0.048 0.000 1.119 44 M CB -0.699 31.956 32.600 0.090 0.000 1.377 44 M HN 0.192 nan 8.290 nan 0.000 0.415 45 N N 0.999 119.705 118.700 0.010 0.000 2.120 45 N HA -0.114 4.635 4.740 0.015 0.000 0.188 45 N C 1.534 177.054 175.510 0.016 0.000 1.024 45 N CA 1.679 54.741 53.050 0.021 0.000 0.852 45 N CB -0.136 38.371 38.487 0.034 0.000 1.003 45 N HN 0.253 nan 8.380 nan 0.000 0.424 46 M N 0.092 119.700 119.600 0.014 0.000 2.080 46 M HA -0.218 4.271 4.480 0.015 0.000 0.260 46 M C 2.179 178.492 176.300 0.021 0.000 1.068 46 M CA 1.732 57.044 55.300 0.021 0.000 1.109 46 M CB -0.435 32.207 32.600 0.070 0.000 1.342 46 M HN 0.287 nan 8.290 nan 0.000 0.405 47 Q N -0.045 119.740 119.800 -0.025 0.000 2.135 47 Q HA -0.239 4.110 4.340 0.015 0.000 0.204 47 Q C 1.914 178.038 176.000 0.208 0.000 0.981 47 Q CA 1.506 57.400 55.803 0.153 0.000 0.856 47 Q CB -0.208 28.513 28.738 -0.029 0.000 0.902 47 Q HN 0.622 nan 8.270 nan 0.000 0.425 48 Q N -0.443 119.405 119.800 0.079 0.000 2.369 48 Q HA -0.034 4.315 4.340 0.015 0.000 0.206 48 Q C 1.767 177.807 176.000 0.067 0.000 0.963 48 Q CA 0.416 56.261 55.803 0.070 0.000 0.894 48 Q CB 0.265 29.020 28.738 0.029 0.000 0.965 48 Q HN 0.177 nan 8.270 nan 0.000 0.475 49 R N -0.070 120.461 120.500 0.052 0.000 2.161 49 R HA 0.012 4.361 4.340 0.015 0.000 0.213 49 R C 2.203 178.495 176.300 -0.013 0.000 1.055 49 R CA 0.443 56.553 56.100 0.015 0.000 0.996 49 R CB -0.639 29.668 30.300 0.012 0.000 0.901 49 R HN 0.125 nan 8.270 nan 0.000 0.456 50 V N 1.690 121.592 119.914 -0.021 0.000 2.231 50 V HA -0.196 3.933 4.120 0.015 0.000 0.250 50 V C 1.423 177.467 176.094 -0.084 0.000 1.058 50 V CA 1.623 63.826 62.300 -0.161 0.000 1.022 50 V CB -0.234 31.266 31.823 -0.538 0.000 0.640 50 V HN 0.177 nan 8.190 nan 0.000 0.445 51 I N 0.316 120.909 120.570 0.040 0.000 2.476 51 I HA 0.331 4.509 4.170 0.015 0.000 0.281 51 I C -2.711 173.427 176.117 0.035 0.000 1.040 51 I CA -1.997 59.327 61.300 0.040 0.000 1.094 51 I CB 1.862 39.940 38.000 0.130 0.000 1.219 51 I HN 0.081 nan 8.210 nan 0.000 0.450 52 P HA -0.062 nan 4.420 nan 0.000 0.252 52 P C -0.786 176.510 177.300 -0.006 0.000 1.126 52 P CA 0.861 63.942 63.100 -0.031 0.000 0.777 52 P CB 0.154 31.809 31.700 -0.075 0.000 0.711 53 I N 2.852 123.426 120.570 0.005 0.000 2.882 53 I HA 0.774 4.953 4.170 0.015 0.000 0.298 53 I C -0.499 175.620 176.117 0.003 0.000 1.462 53 I CA -0.252 61.046 61.300 -0.003 0.000 1.000 53 I CB 2.066 40.062 38.000 -0.007 0.000 1.340 53 I HN 0.438 nan 8.210 nan 0.000 0.462 54 G N 2.259 111.056 108.800 -0.004 0.000 2.682 54 G HA2 0.523 4.491 3.960 0.015 0.000 0.303 54 G HA3 0.523 4.491 3.960 0.015 0.000 0.303 54 G C -1.600 173.297 174.900 -0.005 0.000 1.341 54 G CA -0.201 44.901 45.100 0.002 0.000 0.784 54 G HN 0.732 nan 8.290 nan 0.000 0.497 55 S N -0.640 115.062 115.700 0.003 0.000 2.593 55 S HA 0.405 4.884 4.470 0.015 0.000 0.269 55 S C -1.272 173.328 174.600 -0.001 0.000 1.334 55 S CA -0.821 57.378 58.200 -0.000 0.000 1.015 55 S CB 1.323 64.528 63.200 0.007 0.000 0.912 55 S HN 0.182 nan 8.310 nan 0.000 0.541 56 P HA -0.027 nan 4.420 nan 0.000 0.221 56 P C 1.270 178.571 177.300 0.002 0.000 1.150 56 P CA 0.939 64.035 63.100 -0.006 0.000 0.800 56 P CB -0.057 31.637 31.700 -0.010 0.000 0.787 57 S N -1.138 114.565 115.700 0.006 0.000 2.595 57 S HA -0.023 4.456 4.470 0.015 0.000 0.235 57 S C 1.462 176.073 174.600 0.017 0.000 0.974 57 S CA 0.707 58.914 58.200 0.011 0.000 0.942 57 S CB -1.216 61.991 63.200 0.012 0.000 0.766 57 S HN 0.140 nan 8.310 nan 0.000 0.536 58 L N 0.981 122.215 121.223 0.018 0.000 2.628 58 L HA 0.138 4.486 4.340 0.015 0.000 0.229 58 L C 1.229 178.117 176.870 0.030 0.000 1.137 58 L CA -0.017 54.839 54.840 0.026 0.000 0.909 58 L CB -1.021 41.055 42.059 0.028 0.000 1.137 58 L HN 0.290 nan 8.230 nan 0.000 0.470 59 T N 0.144 114.711 114.554 0.021 0.000 13.920 59 T HA -0.383 3.975 4.350 0.015 0.000 0.417 59 T C 1.235 175.949 174.700 0.024 0.000 1.442 59 T CA 2.524 64.637 62.100 0.021 0.000 2.330 59 T CB -0.857 68.031 68.868 0.034 0.000 2.759 59 T HN 0.547 nan 8.240 nan 0.000 0.364 60 T N 0.073 114.657 114.554 0.050 0.000 3.144 60 T HA 0.426 4.785 4.350 0.015 0.000 0.249 60 T C 1.872 176.635 174.700 0.104 0.000 1.089 60 T CA 0.983 63.125 62.100 0.070 0.000 0.989 60 T CB -0.239 68.715 68.868 0.145 0.000 0.992 60 T HN 0.860 nan 8.240 nan 0.000 0.540 61 G N 3.095 111.946 108.800 0.086 0.000 2.628 61 G HA2 -0.162 3.807 3.960 0.015 0.000 0.217 61 G HA3 -0.162 3.807 3.960 0.015 0.000 0.217 61 G C -0.619 174.343 174.900 0.104 0.000 1.240 61 G CA 0.902 46.060 45.100 0.098 0.000 0.792 61 G HN 0.448 nan 8.290 nan 0.000 0.593 62 P HA -0.032 nan 4.420 nan 0.000 0.218 62 P C 2.037 179.363 177.300 0.044 0.000 1.148 62 P CA 1.675 64.804 63.100 0.047 0.000 0.822 62 P CB -0.439 31.274 31.700 0.022 0.000 0.784 63 G N -0.631 108.196 108.800 0.045 0.000 2.432 63 G HA2 -0.262 3.707 3.960 0.015 0.000 0.219 63 G HA3 -0.262 3.707 3.960 0.015 0.000 0.219 63 G C 1.390 176.359 174.900 0.114 0.000 1.135 63 G CA 0.754 45.876 45.100 0.035 0.000 0.767 63 G HN 0.333 nan 8.290 nan 0.000 0.550 64 N N 0.327 119.138 118.700 0.185 0.000 2.244 64 N HA -0.061 4.688 4.740 0.015 0.000 0.183 64 N C 1.429 177.083 175.510 0.240 0.000 1.016 64 N CA 0.915 54.120 53.050 0.257 0.000 0.866 64 N CB -0.005 38.642 38.487 0.267 0.000 0.980 64 N HN 0.177 nan 8.380 nan 0.000 0.430 65 D N 0.575 121.058 120.400 0.138 0.000 2.120 65 D HA -0.059 4.589 4.640 0.015 0.000 0.202 65 D C 1.757 177.995 176.300 -0.104 0.000 0.972 65 D CA 0.385 54.355 54.000 -0.051 0.000 0.837 65 D CB -0.170 40.598 40.800 -0.053 0.000 0.989 65 D HN 0.052 nan 8.370 nan 0.000 0.469 66 L N 0.665 121.863 121.223 -0.041 0.000 2.201 66 L HA -0.101 4.248 4.340 0.015 0.000 0.212 66 L C 2.029 178.885 176.870 -0.024 0.000 1.105 66 L CA 1.542 56.353 54.840 -0.047 0.000 0.775 66 L CB -0.337 41.703 42.059 -0.032 0.000 0.913 66 L HN 0.005 nan 8.230 nan 0.000 0.440 67 Q N -0.729 119.079 119.800 0.014 0.000 2.079 67 Q HA -0.229 4.120 4.340 0.015 0.000 0.200 67 Q C 2.103 178.106 176.000 0.005 0.000 0.974 67 Q CA 1.669 57.492 55.803 0.033 0.000 0.840 67 Q CB -0.208 28.599 28.738 0.115 0.000 0.898 67 Q HN 0.675 nan 8.270 nan 0.000 0.430 68 N N -0.724 117.973 118.700 -0.004 0.000 2.270 68 N HA -0.123 4.626 4.740 0.015 0.000 0.181 68 N C 1.607 177.148 175.510 0.050 0.000 1.016 68 N CA 1.770 54.813 53.050 -0.013 0.000 0.870 68 N CB 0.144 38.549 38.487 -0.137 0.000 0.979 68 N HN 0.372 nan 8.380 nan 0.000 0.431 69 T N -3.599 110.940 114.554 -0.025 0.000 3.033 69 T HA 0.140 4.499 4.350 0.015 0.000 0.248 69 T C 0.836 175.624 174.700 0.147 0.000 1.040 69 T CA 0.698 62.833 62.100 0.058 0.000 1.133 69 T CB 0.223 68.852 68.868 -0.400 0.000 0.895 69 T HN -0.021 nan 8.240 nan 0.000 0.465 70 D N 0.388 120.831 120.400 0.071 0.000 2.932 70 D HA 0.361 5.010 4.640 0.015 0.000 0.294 70 D C 2.022 178.426 176.300 0.173 0.000 1.119 70 D CA 0.043 54.121 54.000 0.130 0.000 0.980 70 D CB 0.065 40.956 40.800 0.152 0.000 1.361 70 D HN 0.205 nan 8.370 nan 0.000 0.466 71 L N 1.063 122.331 121.223 0.076 0.000 2.005 71 L HA 0.036 4.385 4.340 0.015 0.000 0.207 71 L C 2.276 179.210 176.870 0.106 0.000 1.072 71 L CA 1.126 55.976 54.840 0.016 0.000 0.744 71 L CB -0.558 41.399 42.059 -0.170 0.000 0.895 71 L HN 0.121 nan 8.230 nan 0.000 0.433 72 I N -3.262 117.322 120.570 0.023 0.000 3.883 72 I HA 0.085 4.264 4.170 0.015 0.000 0.326 72 I C 1.884 177.931 176.117 -0.117 0.000 1.283 72 I CA 0.296 61.598 61.300 0.003 0.000 1.161 72 I CB 0.152 38.075 38.000 -0.128 0.000 1.012 72 I HN 0.223 nan 8.210 nan 0.000 0.421 73 S N 1.420 116.983 115.700 -0.229 0.000 3.096 73 S HA 0.096 4.575 4.470 0.015 0.000 0.169 73 S C 1.942 175.743 174.600 -1.331 0.000 0.736 73 S CA 0.535 58.376 58.200 -0.598 0.000 0.976 73 S CB -0.701 62.448 63.200 -0.085 0.000 0.705 73 S HN 0.486 nan 8.310 nan 0.000 0.666 74 S N 2.032 117.158 115.700 -0.957 0.000 2.372 74 S HA -0.050 4.428 4.470 0.015 0.000 0.227 74 S C 2.137 176.430 174.600 -0.511 0.000 1.044 74 S CA 1.546 59.191 58.200 -0.925 0.000 1.050 74 S CB -1.901 61.151 63.200 -0.246 0.000 0.901 74 S HN 0.936 nan 8.310 nan 0.000 0.447 75 G N 1.967 110.672 108.800 -0.157 0.000 2.448 75 G HA2 -0.233 3.735 3.960 0.015 0.000 0.219 75 G HA3 -0.233 3.735 3.960 0.015 0.000 0.219 75 G C 1.410 176.317 174.900 0.012 0.000 1.127 75 G CA 0.957 46.069 45.100 0.019 0.000 0.766 75 G HN 0.657 nan 8.290 nan 0.000 0.552 76 N N -0.186 118.481 118.700 -0.054 0.000 2.173 76 N HA -0.069 4.680 4.740 0.015 0.000 0.184 76 N C 1.939 177.492 175.510 0.072 0.000 1.025 76 N CA 1.134 54.215 53.050 0.051 0.000 0.852 76 N CB -0.436 38.078 38.487 0.046 0.000 0.998 76 N HN 0.541 nan 8.380 nan 0.000 0.427 77 Y N 1.094 121.336 120.300 -0.096 0.000 2.070 77 Y HA -0.174 4.385 4.550 0.014 0.000 0.280 77 Y C 2.226 178.049 175.900 -0.128 0.000 1.148 77 Y CA 1.056 59.058 58.100 -0.163 0.000 1.125 77 Y CB -0.512 37.629 38.460 -0.531 0.000 0.975 77 Y HN 0.158 nan 8.280 nan 0.000 0.492 78 I N -1.662 118.892 120.570 -0.027 0.000 3.176 78 I HA 0.244 4.422 4.170 0.015 0.000 0.275 78 I C 1.415 177.595 176.117 0.105 0.000 1.298 78 I CA 0.966 62.265 61.300 -0.003 0.000 1.445 78 I CB -0.632 37.362 38.000 -0.009 0.000 1.075 78 I HN 0.326 nan 8.210 nan 0.000 0.482 79 G N 0.878 109.734 108.800 0.094 0.000 2.137 79 G HA2 -0.313 3.656 3.960 0.015 0.000 0.237 79 G HA3 -0.313 3.656 3.960 0.015 0.000 0.237 79 G C 0.438 175.484 174.900 0.244 0.000 1.002 79 G CA 0.449 45.653 45.100 0.173 0.000 0.702 79 G HN 0.640 nan 8.290 nan 0.000 0.515 80 Y N -1.223 119.034 120.300 -0.073 0.000 2.263 80 Y HA 0.270 4.829 4.550 0.014 0.000 0.292 80 Y C 1.437 177.122 175.900 -0.358 0.000 1.130 80 Y CA 0.611 58.527 58.100 -0.306 0.000 1.179 80 Y CB 0.173 38.182 38.460 -0.751 0.000 0.998 80 Y HN 0.339 nan 8.280 nan 0.000 0.532 81 F N -1.207 118.969 119.950 0.376 0.000 2.631 81 F HA 0.654 5.191 4.527 0.015 0.000 0.328 81 F C 0.374 176.279 175.800 0.175 0.000 1.067 81 F CA -1.215 56.941 58.000 0.260 0.000 0.969 81 F CB 1.576 40.724 39.000 0.247 0.000 1.332 81 F HN -0.342 nan 8.300 nan 0.000 0.490 82 G N 0.539 109.562 108.800 0.371 0.000 2.643 82 G HA2 0.397 4.366 3.960 0.015 0.000 0.305 82 G HA3 0.397 4.366 3.960 0.015 0.000 0.305 82 G C -1.770 173.262 174.900 0.220 0.000 1.387 82 G CA -0.830 44.411 45.100 0.236 0.000 0.982 82 G HN 0.446 nan 8.290 nan 0.000 0.501 83 N N 1.123 119.959 118.700 0.228 0.000 2.455 83 N HA 0.105 4.853 4.740 0.015 0.000 0.280 83 N C -0.277 175.279 175.510 0.076 0.000 1.055 83 N CA -0.464 52.726 53.050 0.234 0.000 0.961 83 N CB 1.912 40.669 38.487 0.449 0.000 1.121 83 N HN 0.583 nan 8.380 nan 0.000 0.476 84 N N 2.390 121.075 118.700 -0.024 0.000 3.324 84 N HA 0.109 4.858 4.740 0.015 0.000 0.302 84 N C -1.132 174.219 175.510 -0.264 0.000 1.360 84 N CA -0.166 52.808 53.050 -0.127 0.000 1.190 84 N CB -0.601 37.800 38.487 -0.143 0.000 1.462 84 N HN 0.687 nan 8.380 nan 0.000 0.532 85 N N 0.003 118.505 118.700 -0.330 0.000 4.409 85 N HA -0.031 4.718 4.740 0.015 0.000 0.208 85 N C -1.148 174.086 175.510 -0.460 0.000 1.233 85 N CA -0.369 52.307 53.050 -0.624 0.000 0.881 85 N CB 0.228 37.946 38.487 -1.282 0.000 1.507 85 N HN 0.258 nan 8.380 nan 0.000 0.511 86 N N 0.585 119.054 118.700 -0.386 0.000 2.143 86 N HA 0.131 4.880 4.740 0.015 0.000 0.222 86 N C -0.302 175.238 175.510 0.050 0.000 1.264 86 N CA -0.165 52.831 53.050 -0.089 0.000 0.897 86 N CB 0.068 38.338 38.487 -0.362 0.000 1.092 86 N HN 0.706 nan 8.380 nan 0.000 0.516 87 W N 1.237 122.435 121.300 -0.169 0.000 5.400 87 W HA -0.230 4.438 4.660 0.014 0.000 0.357 87 W C 1.097 177.515 176.519 -0.168 0.000 1.291 87 W CA 0.933 58.205 57.345 -0.122 0.000 0.911 87 W CB -1.991 27.449 29.460 -0.033 0.000 2.382 87 W HN 0.580 nan 8.180 nan 0.000 1.557 88 G N -0.519 108.151 108.800 -0.216 0.000 2.198 88 G HA2 -0.217 3.752 3.960 0.015 0.000 0.260 88 G HA3 -0.217 3.752 3.960 0.015 0.000 0.260 88 G C 0.207 175.066 174.900 -0.068 0.000 1.025 88 G CA 0.030 44.988 45.100 -0.236 0.000 0.769 88 G HN 0.649 nan 8.290 nan 0.000 0.507 89 F N -1.966 118.086 119.950 0.170 0.000 3.091 89 F HA -0.197 4.339 4.527 0.014 0.000 0.288 89 F C 1.072 176.948 175.800 0.126 0.000 0.907 89 F CA 1.133 59.217 58.000 0.139 0.000 1.028 89 F CB -2.209 36.834 39.000 0.072 0.000 1.022 89 F HN 0.439 nan 8.300 nan 0.000 0.665 90 N N -0.100 118.752 118.700 0.252 0.000 2.203 90 N HA 0.120 4.869 4.740 0.015 0.000 0.207 90 N C 0.255 175.846 175.510 0.136 0.000 1.130 90 N CA 0.206 53.364 53.050 0.181 0.000 0.861 90 N CB 0.308 38.884 38.487 0.148 0.000 1.005 90 N HN 0.563 nan 8.380 nan 0.000 0.507 91 N N -1.213 117.566 118.700 0.132 0.000 3.278 91 N HA 0.034 4.783 4.740 0.015 0.000 0.307 91 N C 0.548 176.151 175.510 0.156 0.000 1.551 91 N CA -0.668 52.422 53.050 0.067 0.000 0.794 91 N CB 0.249 38.665 38.487 -0.118 0.000 1.770 91 N HN -0.186 nan 8.380 nan 0.000 0.612 92 E N -0.513 119.776 120.200 0.148 0.000 2.267 92 E HA -0.215 4.144 4.350 0.015 0.000 0.197 92 E C 1.352 178.217 176.600 0.441 0.000 0.998 92 E CA 1.558 58.169 56.400 0.352 0.000 0.830 92 E CB -0.717 29.030 29.700 0.079 0.000 0.751 92 E HN 0.615 nan 8.360 nan 0.000 0.491 93 A N 1.957 124.897 122.820 0.200 0.000 1.940 93 A HA -0.168 4.160 4.320 0.015 0.000 0.219 93 A C 1.805 179.726 177.584 0.563 0.000 1.176 93 A CA 1.521 53.730 52.037 0.287 0.000 0.631 93 A CB -0.413 18.616 19.000 0.048 0.000 0.814 93 A HN 0.285 nan 8.150 nan 0.000 0.446 94 N N -2.111 116.885 118.700 0.494 0.000 2.328 94 N HA 0.116 4.865 4.740 0.015 0.000 0.247 94 N C -1.009 174.721 175.510 0.368 0.000 1.165 94 N CA -0.038 53.264 53.050 0.421 0.000 0.873 94 N CB 0.331 39.075 38.487 0.429 0.000 1.125 94 N HN 0.557 nan 8.380 nan 0.000 0.513 95 W N 0.059 121.403 121.300 0.074 0.000 3.456 95 W HA -0.203 4.465 4.660 0.014 0.000 0.314 95 W C 0.156 176.371 176.519 -0.507 0.000 1.192 95 W CA -0.255 56.923 57.345 -0.278 0.000 0.654 95 W CB -2.874 26.385 29.460 -0.336 0.000 2.251 95 W HN 0.217 nan 8.180 nan 0.000 1.360 96 N N 1.113 119.850 118.700 0.062 0.000 2.918 96 N HA 0.236 4.985 4.740 0.015 0.000 0.247 96 N C -0.222 175.390 175.510 0.170 0.000 1.117 96 N CA -0.604 52.467 53.050 0.035 0.000 1.005 96 N CB -0.064 38.495 38.487 0.119 0.000 1.297 96 N HN -0.200 nan 8.380 nan 0.000 0.513 97 F N 2.318 122.302 119.950 0.055 0.000 2.685 97 F HA 0.053 4.589 4.527 0.014 0.000 0.349 97 F C 1.532 177.341 175.800 0.016 0.000 1.294 97 F CA -0.849 57.138 58.000 -0.021 0.000 1.201 97 F CB -1.377 37.600 39.000 -0.039 0.000 1.615 97 F HN 0.195 nan 8.300 nan 0.000 0.674 98 T N -2.918 111.753 114.554 0.194 0.000 2.856 98 T HA 0.021 4.379 4.350 0.015 0.000 0.306 98 T C 1.234 176.011 174.700 0.129 0.000 1.062 98 T CA -0.394 61.786 62.100 0.133 0.000 1.083 98 T CB 0.988 69.918 68.868 0.103 0.000 0.984 98 T HN 0.435 nan 8.240 nan 0.000 0.542 99 D N 0.637 121.103 120.400 0.110 0.000 2.133 99 D HA -0.181 4.467 4.640 0.015 0.000 0.195 99 D C 2.319 178.688 176.300 0.115 0.000 0.997 99 D CA 2.112 56.179 54.000 0.111 0.000 0.840 99 D CB -0.142 40.709 40.800 0.085 0.000 0.947 99 D HN 0.706 nan 8.370 nan 0.000 0.452 100 S N -0.515 115.242 115.700 0.095 0.000 2.368 100 S HA -0.107 4.372 4.470 0.015 0.000 0.224 100 S C 2.032 176.708 174.600 0.126 0.000 1.029 100 S CA 0.368 58.622 58.200 0.090 0.000 0.988 100 S CB -0.236 62.992 63.200 0.048 0.000 0.838 100 S HN 0.122 nan 8.310 nan 0.000 0.462 101 R N 0.581 121.151 120.500 0.116 0.000 2.115 101 R HA 0.201 4.550 4.340 0.015 0.000 0.230 101 R C 2.141 178.531 176.300 0.150 0.000 1.111 101 R CA 0.923 57.108 56.100 0.142 0.000 0.976 101 R CB -0.782 29.563 30.300 0.074 0.000 0.870 101 R HN 0.465 nan 8.270 nan 0.000 0.445 102 M N 0.385 120.064 119.600 0.132 0.000 2.349 102 M HA -0.022 4.466 4.480 0.015 0.000 0.266 102 M C 1.455 177.949 176.300 0.323 0.000 1.076 102 M CA 0.888 56.291 55.300 0.172 0.000 1.126 102 M CB -0.793 31.912 32.600 0.174 0.000 1.392 102 M HN 0.026 nan 8.290 nan 0.000 0.440 103 N N -0.314 118.551 118.700 0.275 0.000 2.244 103 N HA -0.157 4.592 4.740 0.015 0.000 0.183 103 N C 1.638 177.384 175.510 0.393 0.000 1.016 103 N CA 0.965 54.192 53.050 0.295 0.000 0.866 103 N CB -0.169 38.445 38.487 0.211 0.000 0.980 103 N HN 0.320 nan 8.380 nan 0.000 0.430 104 Y N 1.603 122.025 120.300 0.203 0.000 2.220 104 Y HA 0.045 4.604 4.550 0.015 0.000 0.291 104 Y C 2.229 178.282 175.900 0.254 0.000 1.129 104 Y CA 1.118 59.327 58.100 0.182 0.000 1.161 104 Y CB -0.651 37.875 38.460 0.111 0.000 0.997 104 Y HN 0.024 nan 8.280 nan 0.000 0.522 105 A N -0.743 122.269 122.820 0.321 0.000 1.933 105 A HA -0.241 4.088 4.320 0.015 0.000 0.218 105 A C 2.147 180.172 177.584 0.735 0.000 1.175 105 A CA 1.611 53.931 52.037 0.471 0.000 0.628 105 A CB -1.529 17.820 19.000 0.582 0.000 0.814 105 A HN 0.653 nan 8.150 nan 0.000 0.444 106 Y N 0.791 121.386 120.300 0.491 0.000 2.224 106 Y HA -0.218 4.341 4.550 0.014 0.000 0.289 106 Y C 2.464 178.525 175.900 0.268 0.000 1.146 106 Y CA 2.154 60.387 58.100 0.221 0.000 1.182 106 Y CB -0.280 38.192 38.460 0.020 0.000 0.983 106 Y HN 0.484 nan 8.280 nan 0.000 0.524 107 Q N -0.408 119.551 119.800 0.264 0.000 2.049 107 Q HA -0.165 4.184 4.340 0.015 0.000 0.198 107 Q C 1.910 177.949 176.000 0.065 0.000 0.971 107 Q CA 1.327 57.224 55.803 0.156 0.000 0.833 107 Q CB -0.247 28.630 28.738 0.231 0.000 0.896 107 Q HN 0.453 nan 8.270 nan 0.000 0.434 108 N N 0.134 118.828 118.700 -0.009 0.000 2.223 108 N HA -0.110 4.638 4.740 0.015 0.000 0.185 108 N C 1.391 176.784 175.510 -0.194 0.000 1.016 108 N CA 1.244 54.183 53.050 -0.185 0.000 0.863 108 N CB -0.096 38.132 38.487 -0.432 0.000 0.983 108 N HN 0.205 nan 8.380 nan 0.000 0.429 109 F N -1.784 118.243 119.950 0.128 0.000 2.374 109 F HA 0.074 4.609 4.527 0.014 0.000 0.291 109 F C 2.048 177.958 175.800 0.183 0.000 1.084 109 F CA 0.263 58.374 58.000 0.184 0.000 1.413 109 F CB 0.035 39.230 39.000 0.326 0.000 1.099 109 F HN -0.037 nan 8.300 nan 0.000 0.534 110 Y N -0.136 120.181 120.300 0.027 0.000 2.740 110 Y HA 0.002 4.561 4.550 0.014 0.000 0.257 110 Y C 2.571 178.454 175.900 -0.029 0.000 1.064 110 Y CA 0.837 58.838 58.100 -0.166 0.000 1.351 110 Y CB -0.633 37.359 38.460 -0.780 0.000 1.439 110 Y HN -0.086 nan 8.280 nan 0.000 0.488 111 S N 0.260 115.855 115.700 -0.175 0.000 2.383 111 S HA -0.195 4.283 4.470 0.015 0.000 0.227 111 S C 1.777 176.445 174.600 0.114 0.000 1.026 111 S CA 1.204 59.386 58.200 -0.031 0.000 0.981 111 S CB -0.510 62.756 63.200 0.109 0.000 0.818 111 S HN 0.470 nan 8.310 nan 0.000 0.472 112 Q N 1.031 120.888 119.800 0.095 0.000 2.077 112 Q HA 0.011 4.359 4.340 0.015 0.000 0.206 112 Q C 2.167 178.233 176.000 0.110 0.000 0.989 112 Q CA 1.547 57.414 55.803 0.106 0.000 0.853 112 Q CB -0.536 28.245 28.738 0.071 0.000 0.907 112 Q HN 0.680 nan 8.270 nan 0.000 0.418 113 I N -0.019 120.610 120.570 0.099 0.000 2.761 113 I HA -0.194 3.985 4.170 0.015 0.000 0.261 113 I C 2.000 178.180 176.117 0.106 0.000 1.198 113 I CA 0.273 61.614 61.300 0.068 0.000 1.482 113 I CB -0.043 37.956 38.000 -0.002 0.000 1.100 113 I HN 0.065 nan 8.210 nan 0.000 0.445 114 F N 1.017 120.982 119.950 0.025 0.000 2.102 114 F HA -0.273 4.263 4.527 0.014 0.000 0.298 114 F C 2.007 177.934 175.800 0.212 0.000 1.105 114 F CA 1.575 59.646 58.000 0.118 0.000 1.239 114 F CB -0.206 38.793 39.000 -0.002 0.000 0.991 114 F HN -0.060 nan 8.300 nan 0.000 0.474 115 L N 1.569 122.906 121.223 0.191 0.000 1.963 115 L HA -0.197 4.152 4.340 0.015 0.000 0.220 115 L C -0.086 176.753 176.870 -0.052 0.000 1.076 115 L CA 2.612 57.497 54.840 0.074 0.000 0.772 115 L CB -3.137 39.009 42.059 0.145 0.000 0.892 115 L HN 0.140 nan 8.230 nan 0.000 0.435 116 P HA -0.229 nan 4.420 nan 0.000 0.217 116 P C 1.768 179.036 177.300 -0.053 0.000 1.150 116 P CA 1.453 64.543 63.100 -0.016 0.000 0.832 116 P CB -0.311 31.407 31.700 0.031 0.000 0.787 117 W N 2.502 123.676 121.300 -0.209 0.000 2.335 117 W HA -0.217 4.452 4.660 0.015 0.000 0.311 117 W C 2.162 178.514 176.519 -0.278 0.000 1.213 117 W CA 2.154 59.349 57.345 -0.249 0.000 1.274 117 W CB -1.278 27.960 29.460 -0.370 0.000 1.148 117 W HN -0.090 nan 8.180 nan 0.000 0.498 118 N N 0.446 118.842 118.700 -0.506 0.000 2.149 118 N HA -0.243 4.505 4.740 0.015 0.000 0.188 118 N C 1.590 176.818 175.510 -0.471 0.000 1.019 118 N CA 2.362 54.980 53.050 -0.721 0.000 0.857 118 N CB -0.450 37.603 38.487 -0.723 0.000 0.997 118 N HN 0.431 nan 8.380 nan 0.000 0.426 119 E N -0.168 119.839 120.200 -0.322 0.000 2.072 119 E HA -0.118 4.241 4.350 0.015 0.000 0.191 119 E C 2.036 178.482 176.600 -0.258 0.000 0.985 119 E CA 1.030 57.291 56.400 -0.233 0.000 0.801 119 E CB -0.113 29.491 29.700 -0.159 0.000 0.750 119 E HN 0.482 nan 8.360 nan 0.000 0.452 120 I N 0.575 120.983 120.570 -0.270 0.000 2.208 120 I HA -0.300 3.879 4.170 0.015 0.000 0.245 120 I C 2.472 178.460 176.117 -0.214 0.000 1.097 120 I CA 1.160 62.370 61.300 -0.149 0.000 1.363 120 I CB -0.295 37.626 38.000 -0.133 0.000 1.051 120 I HN 0.163 nan 8.210 nan 0.000 0.413 121 Y N 2.084 121.991 120.300 -0.656 0.000 2.163 121 Y HA -0.246 4.313 4.550 0.015 0.000 0.288 121 Y C 2.360 178.050 175.900 -0.350 0.000 1.136 121 Y CA 1.659 59.383 58.100 -0.627 0.000 1.147 121 Y CB -0.404 37.391 38.460 -1.109 0.000 0.987 121 Y HN 0.187 nan 8.280 nan 0.000 0.509 122 E N -0.108 119.816 120.200 -0.460 0.000 2.265 122 E HA -0.164 4.194 4.350 0.015 0.000 0.196 122 E C 2.019 178.429 176.600 -0.316 0.000 0.996 122 E CA 1.487 57.637 56.400 -0.416 0.000 0.832 122 E CB -0.175 29.381 29.700 -0.241 0.000 0.756 122 E HN 0.568 nan 8.360 nan 0.000 0.491 123 I N -0.226 120.192 120.570 -0.254 0.000 3.228 123 I HA -0.001 4.178 4.170 0.015 0.000 0.279 123 I C 1.848 177.907 176.117 -0.096 0.000 1.221 123 I CA 0.370 61.554 61.300 -0.194 0.000 1.458 123 I CB 0.346 38.177 38.000 -0.281 0.000 1.105 123 I HN 0.016 nan 8.210 nan 0.000 0.445 124 A N 0.752 123.525 122.820 -0.077 0.000 2.508 124 A HA 0.088 4.417 4.320 0.015 0.000 0.250 124 A C 1.993 179.496 177.584 -0.135 0.000 1.208 124 A CA -0.297 51.720 52.037 -0.034 0.000 0.960 124 A CB -0.119 18.899 19.000 0.030 0.000 1.099 124 A HN 0.289 nan 8.150 nan 0.000 0.542 125 K N 0.063 120.291 120.400 -0.287 0.000 2.160 125 K HA -0.141 4.188 4.320 0.015 0.000 0.206 125 K C -0.747 175.756 176.600 -0.161 0.000 1.047 125 K CA 1.587 57.684 56.287 -0.317 0.000 0.930 125 K CB -0.225 31.840 32.500 -0.725 0.000 0.720 125 K HN 0.236 nan 8.250 nan 0.000 0.450 126 D N 1.177 121.489 120.400 -0.146 0.000 2.434 126 D HA 0.158 4.806 4.640 0.015 0.000 0.275 126 D C -1.306 174.955 176.300 -0.065 0.000 1.172 126 D CA -0.048 53.898 54.000 -0.090 0.000 0.916 126 D CB 1.437 42.183 40.800 -0.090 0.000 1.041 126 D HN 0.118 nan 8.370 nan 0.000 0.501 127 S N 1.037 116.707 115.700 -0.050 0.000 2.614 127 S HA 0.166 4.645 4.470 0.015 0.000 0.275 127 S C 0.324 174.908 174.600 -0.028 0.000 1.161 127 S CA -0.676 57.502 58.200 -0.035 0.000 0.969 127 S CB 1.302 64.485 63.200 -0.028 0.000 1.059 127 S HN 0.076 nan 8.310 nan 0.000 0.482 128 D N 2.209 122.596 120.400 -0.022 0.000 2.277 128 D HA -0.016 4.633 4.640 0.015 0.000 0.208 128 D C 0.805 177.098 176.300 -0.013 0.000 0.962 128 D CA 0.417 54.407 54.000 -0.016 0.000 0.865 128 D CB -0.158 40.634 40.800 -0.014 0.000 0.939 128 D HN 0.476 nan 8.370 nan 0.000 0.510 129 S N 2.828 118.519 115.700 -0.014 0.000 2.714 129 S HA 0.001 4.480 4.470 0.015 0.000 0.318 129 S C -1.176 173.421 174.600 -0.006 0.000 1.219 129 S CA -1.149 57.046 58.200 -0.010 0.000 1.175 129 S CB 0.864 64.058 63.200 -0.009 0.000 0.961 129 S HN -0.017 nan 8.310 nan 0.000 0.518 130 P HA -0.068 nan 4.420 nan 0.000 0.221 130 P C 1.289 178.615 177.300 0.043 0.000 1.145 130 P CA 0.817 63.936 63.100 0.032 0.000 0.795 130 P CB 0.053 31.794 31.700 0.069 0.000 0.775 131 S N 0.410 116.153 115.700 0.072 0.000 2.355 131 S HA -0.120 4.358 4.470 0.015 0.000 0.222 131 S C 1.849 176.398 174.600 -0.085 0.000 1.031 131 S CA 1.168 59.415 58.200 0.078 0.000 0.993 131 S CB -0.587 62.673 63.200 0.102 0.000 0.859 131 S HN 0.364 nan 8.310 nan 0.000 0.453 132 E N 0.592 120.727 120.200 -0.108 0.000 2.204 132 E HA -0.087 4.271 4.350 0.015 0.000 0.194 132 E C 2.077 178.534 176.600 -0.238 0.000 0.989 132 E CA 0.511 56.771 56.400 -0.234 0.000 0.824 132 E CB -0.052 29.581 29.700 -0.111 0.000 0.756 132 E HN 0.324 nan 8.360 nan 0.000 0.477 133 Q N 0.170 119.888 119.800 -0.137 0.000 2.172 133 Q HA -0.023 4.325 4.340 0.015 0.000 0.200 133 Q C 2.050 177.958 176.000 -0.153 0.000 0.964 133 Q CA 1.089 56.822 55.803 -0.117 0.000 0.855 133 Q CB -0.096 28.606 28.738 -0.061 0.000 0.918 133 Q HN 0.260 nan 8.270 nan 0.000 0.444 134 A N 0.348 123.063 122.820 -0.174 0.000 1.929 134 A HA -0.082 4.247 4.320 0.015 0.000 0.216 134 A C 2.120 179.511 177.584 -0.321 0.000 1.176 134 A CA 0.757 52.662 52.037 -0.219 0.000 0.628 134 A CB -0.480 18.382 19.000 -0.229 0.000 0.816 134 A HN 0.306 nan 8.150 nan 0.000 0.444 135 I N -0.738 119.591 120.570 -0.402 0.000 2.315 135 I HA -0.203 3.976 4.170 0.015 0.000 0.248 135 I C 2.365 178.166 176.117 -0.526 0.000 1.117 135 I CA 0.983 61.931 61.300 -0.587 0.000 1.404 135 I CB -0.174 37.335 38.000 -0.819 0.000 1.071 135 I HN 0.376 nan 8.210 nan 0.000 0.419 136 L N 0.541 121.534 121.223 -0.383 0.000 2.109 136 L HA -0.110 4.238 4.340 0.015 0.000 0.207 136 L C 2.337 179.121 176.870 -0.144 0.000 1.086 136 L CA 1.846 56.543 54.840 -0.237 0.000 0.760 136 L CB -0.703 41.268 42.059 -0.146 0.000 0.910 136 L HN 0.101 nan 8.230 nan 0.000 0.437 137 E N -0.193 119.913 120.200 -0.157 0.000 2.204 137 E HA -0.116 4.242 4.350 0.015 0.000 0.194 137 E C 2.333 178.841 176.600 -0.153 0.000 0.989 137 E CA 1.224 57.560 56.400 -0.106 0.000 0.824 137 E CB -0.118 29.527 29.700 -0.093 0.000 0.756 137 E HN 0.578 nan 8.360 nan 0.000 0.477 138 I N 0.588 120.977 120.570 -0.302 0.000 2.333 138 I HA -0.165 4.014 4.170 0.015 0.000 0.246 138 I C 2.341 178.280 176.117 -0.296 0.000 1.106 138 I CA 0.762 61.781 61.300 -0.469 0.000 1.411 138 I CB -0.258 37.232 38.000 -0.850 0.000 1.082 138 I HN -0.021 nan 8.210 nan 0.000 0.420 139 A N 1.105 123.794 122.820 -0.218 0.000 1.933 139 A HA -0.210 4.119 4.320 0.015 0.000 0.218 139 A C 2.018 179.672 177.584 0.118 0.000 1.175 139 A CA 1.776 53.839 52.037 0.043 0.000 0.628 139 A CB -0.595 18.412 19.000 0.012 0.000 0.814 139 A HN 0.409 nan 8.150 nan 0.000 0.444 140 N N 0.175 118.919 118.700 0.073 0.000 2.142 140 N HA -0.062 4.686 4.740 0.015 0.000 0.186 140 N C 1.671 177.128 175.510 -0.088 0.000 1.023 140 N CA 1.426 54.477 53.050 0.002 0.000 0.852 140 N CB -0.420 38.091 38.487 0.040 0.000 0.998 140 N HN 0.571 nan 8.380 nan 0.000 0.424 141 I N 0.482 121.038 120.570 -0.023 0.000 2.226 141 I HA -0.215 3.964 4.170 0.015 0.000 0.245 141 I C 2.097 178.244 176.117 0.050 0.000 1.100 141 I CA 0.821 62.151 61.300 0.049 0.000 1.374 141 I CB -0.309 37.787 38.000 0.160 0.000 1.057 141 I HN -0.089 nan 8.210 nan 0.000 0.413 142 V N 1.117 121.069 119.914 0.064 0.000 2.295 142 V HA -0.262 3.866 4.120 0.015 0.000 0.246 142 V C 2.690 178.665 176.094 -0.198 0.000 1.049 142 V CA 1.823 64.143 62.300 0.034 0.000 1.024 142 V CB -0.809 31.111 31.823 0.162 0.000 0.648 142 V HN 0.459 nan 8.190 nan 0.000 0.447 143 R N 0.494 120.813 120.500 -0.303 0.000 2.152 143 R HA -0.163 4.186 4.340 0.015 0.000 0.232 143 R C 1.791 177.676 176.300 -0.692 0.000 1.117 143 R CA 1.654 57.339 56.100 -0.691 0.000 0.981 143 R CB -0.479 29.130 30.300 -1.153 0.000 0.870 143 R HN 0.533 nan 8.270 nan 0.000 0.451 144 N N 0.675 119.159 118.700 -0.360 0.000 2.333 144 N HA -0.020 4.729 4.740 0.015 0.000 0.178 144 N C 1.909 177.374 175.510 -0.075 0.000 1.018 144 N CA 0.862 53.826 53.050 -0.142 0.000 0.882 144 N CB -0.112 38.350 38.487 -0.042 0.000 0.984 144 N HN 0.271 nan 8.380 nan 0.000 0.434 145 I N 1.021 121.514 120.570 -0.127 0.000 2.286 145 I HA -0.220 3.959 4.170 0.015 0.000 0.248 145 I C 2.235 178.278 176.117 -0.122 0.000 1.115 145 I CA 0.864 62.083 61.300 -0.135 0.000 1.392 145 I CB -0.247 37.570 38.000 -0.305 0.000 1.065 145 I HN 0.055 nan 8.210 nan 0.000 0.418 146 A N 0.389 123.116 122.820 -0.155 0.000 1.854 146 A HA -0.182 4.147 4.320 0.015 0.000 0.214 146 A C 1.890 179.642 177.584 0.280 0.000 1.192 146 A CA 1.083 53.114 52.037 -0.011 0.000 0.611 146 A CB -0.873 18.065 19.000 -0.102 0.000 0.832 146 A HN 0.497 nan 8.150 nan 0.000 0.442 147 W N -0.534 120.771 121.300 0.008 0.000 2.699 147 W HA 0.077 4.746 4.660 0.014 0.000 0.249 147 W C 1.773 178.323 176.519 0.052 0.000 1.280 147 W CA 0.387 57.786 57.345 0.090 0.000 1.345 147 W CB -0.876 28.653 29.460 0.115 0.000 1.128 147 W HN 0.384 nan 8.180 nan 0.000 0.642 148 L N 0.957 122.299 121.223 0.198 0.000 2.044 148 L HA -0.077 4.272 4.340 0.015 0.000 0.205 148 L C 2.440 179.373 176.870 0.105 0.000 1.075 148 L CA 1.873 56.745 54.840 0.054 0.000 0.747 148 L CB -0.642 41.417 42.059 -0.000 0.000 0.903 148 L HN -0.196 nan 8.230 nan 0.000 0.435 149 R N -0.511 120.081 120.500 0.153 0.000 2.081 149 R HA -0.112 4.237 4.340 0.015 0.000 0.235 149 R C 2.287 178.641 176.300 0.090 0.000 1.131 149 R CA 1.316 57.515 56.100 0.165 0.000 0.960 149 R CB -0.672 29.829 30.300 0.336 0.000 0.856 149 R HN 0.535 nan 8.270 nan 0.000 0.436 150 A N 0.007 122.971 122.820 0.241 0.000 1.877 150 A HA -0.210 4.118 4.320 0.015 0.000 0.216 150 A C 2.248 179.928 177.584 0.161 0.000 1.186 150 A CA 2.142 54.314 52.037 0.225 0.000 0.620 150 A CB -1.058 18.136 19.000 0.323 0.000 0.822 150 A HN 0.371 nan 8.150 nan 0.000 0.443 151 T N -0.718 113.925 114.554 0.149 0.000 2.821 151 T HA -0.128 4.231 4.350 0.015 0.000 0.267 151 T C 1.251 176.058 174.700 0.179 0.000 1.046 151 T CA 1.758 63.955 62.100 0.162 0.000 1.139 151 T CB -0.567 68.387 68.868 0.143 0.000 0.871 151 T HN 0.421 nan 8.240 nan 0.000 0.454 152 D N 0.270 120.772 120.400 0.171 0.000 2.371 152 D HA 0.051 4.700 4.640 0.015 0.000 0.221 152 D C 1.844 178.047 176.300 -0.161 0.000 0.986 152 D CA 0.386 54.518 54.000 0.219 0.000 0.899 152 D CB 0.234 41.115 40.800 0.136 0.000 0.902 152 D HN 0.354 nan 8.370 nan 0.000 0.530 153 V N -0.780 118.931 119.914 -0.337 0.000 2.788 153 V HA 0.033 4.161 4.120 0.015 0.000 0.241 153 V C 1.439 177.112 176.094 -0.702 0.000 1.083 153 V CA 0.675 62.540 62.300 -0.724 0.000 1.103 153 V CB -0.062 31.077 31.823 -1.139 0.000 0.800 153 V HN 0.022 nan 8.190 nan 0.000 0.476 154 F N -0.039 119.740 119.950 -0.286 0.000 2.622 154 F HA 0.561 5.097 4.527 0.015 0.000 0.288 154 F C 1.713 177.394 175.800 -0.197 0.000 1.120 154 F CA 0.950 58.749 58.000 -0.335 0.000 1.423 154 F CB 0.331 39.094 39.000 -0.395 0.000 1.127 154 F HN 0.279 nan 8.300 nan 0.000 0.588 155 G N 0.371 109.228 108.800 0.094 0.000 2.936 155 G HA2 -0.201 3.768 3.960 0.015 0.000 0.237 155 G HA3 -0.201 3.768 3.960 0.015 0.000 0.237 155 G C -2.480 172.532 174.900 0.187 0.000 1.403 155 G CA -0.478 44.665 45.100 0.071 0.000 1.011 155 G HN 0.023 nan 8.290 nan 0.000 0.568 156 P HA 0.471 nan 4.420 nan 0.000 0.266 156 P C -0.048 177.485 177.300 0.387 0.000 1.195 156 P CA 1.018 64.262 63.100 0.240 0.000 0.768 156 P CB 0.704 32.525 31.700 0.202 0.000 0.838 157 I N -1.816 118.842 120.570 0.148 0.000 3.195 157 I HA 0.719 4.898 4.170 0.015 0.000 0.313 157 I C -1.054 174.670 176.117 -0.656 0.000 1.237 157 I CA -1.829 59.323 61.300 -0.246 0.000 0.963 157 I CB 2.062 39.851 38.000 -0.352 0.000 1.278 157 I HN 0.198 nan 8.210 nan 0.000 0.460 158 A N 1.849 123.926 122.820 -1.238 0.000 2.807 158 A HA 0.317 4.645 4.320 0.015 0.000 0.307 158 A C -0.129 177.161 177.584 -0.489 0.000 1.532 158 A CA -0.239 51.257 52.037 -0.903 0.000 1.215 158 A CB -0.857 17.514 19.000 -1.048 0.000 1.127 158 A HN 0.815 nan 8.150 nan 0.000 0.543 159 Y N 2.575 122.669 120.300 -0.342 0.000 2.230 159 Y HA -0.061 4.498 4.550 0.015 0.000 0.294 159 Y C 1.883 177.776 175.900 -0.011 0.000 1.120 159 Y CA 1.870 59.890 58.100 -0.132 0.000 1.129 159 Y CB 0.170 38.594 38.460 -0.059 0.000 1.040 159 Y HN 0.635 nan 8.280 nan 0.000 0.519 160 N N -0.239 118.484 118.700 0.039 0.000 2.270 160 N HA -0.126 4.622 4.740 0.015 0.000 0.181 160 N C 1.846 177.339 175.510 -0.028 0.000 1.016 160 N CA 1.447 54.498 53.050 0.002 0.000 0.870 160 N CB -0.491 38.041 38.487 0.075 0.000 0.979 160 N HN 0.431 nan 8.380 nan 0.000 0.431 161 S N 0.343 116.014 115.700 -0.048 0.000 2.607 161 S HA 0.177 4.656 4.470 0.015 0.000 0.224 161 S C 0.920 175.537 174.600 0.029 0.000 0.969 161 S CA -0.268 57.919 58.200 -0.023 0.000 0.927 161 S CB -0.208 62.951 63.200 -0.067 0.000 0.772 161 S HN 0.275 nan 8.310 nan 0.000 0.533 162 A N 1.152 123.992 122.820 0.034 0.000 2.513 162 A HA 0.477 4.806 4.320 0.015 0.000 0.274 162 A C 1.476 179.305 177.584 0.409 0.000 1.115 162 A CA 0.270 52.462 52.037 0.258 0.000 0.792 162 A CB -1.428 17.728 19.000 0.259 0.000 1.053 162 A HN 1.655 nan 8.150 nan 0.000 0.515 163 G N 2.738 111.887 108.800 0.582 0.000 2.141 163 G HA2 -0.215 3.753 3.960 0.015 0.000 0.231 163 G HA3 -0.215 3.753 3.960 0.015 0.000 0.231 163 G C 0.204 175.310 174.900 0.344 0.000 0.984 163 G CA 0.560 45.951 45.100 0.485 0.000 0.660 163 G HN 1.191 nan 8.290 nan 0.000 0.525 164 D N 0.185 120.733 120.400 0.247 0.000 2.370 164 D HA 0.370 5.018 4.640 0.015 0.000 0.230 164 D C 1.855 178.242 176.300 0.144 0.000 1.143 164 D CA 0.375 54.479 54.000 0.173 0.000 0.834 164 D CB -0.592 40.276 40.800 0.112 0.000 0.944 164 D HN 1.437 nan 8.370 nan 0.000 0.504 165 G N 0.487 109.392 108.800 0.175 0.000 2.343 165 G HA2 -0.390 3.579 3.960 0.015 0.000 0.264 165 G HA3 -0.390 3.579 3.960 0.015 0.000 0.264 165 G C 0.562 175.521 174.900 0.099 0.000 0.989 165 G CA 0.850 46.031 45.100 0.134 0.000 0.627 165 G HN 0.747 nan 8.290 nan 0.000 0.549 166 S N 0.431 116.180 115.700 0.082 0.000 2.571 166 S HA 0.131 4.610 4.470 0.015 0.000 0.298 166 S C 1.814 176.440 174.600 0.044 0.000 1.280 166 S CA 0.266 58.496 58.200 0.050 0.000 1.052 166 S CB 0.227 63.446 63.200 0.032 0.000 0.799 166 S HN 0.899 nan 8.310 nan 0.000 0.501 167 I N 3.651 124.240 120.570 0.031 0.000 2.353 167 I HA 0.115 4.294 4.170 0.015 0.000 0.248 167 I C 0.786 176.910 176.117 0.011 0.000 1.119 167 I CA 1.580 62.896 61.300 0.027 0.000 1.417 167 I CB -1.015 36.998 38.000 0.022 0.000 1.078 167 I HN 0.713 nan 8.210 nan 0.000 0.421 168 A N 2.949 125.769 122.820 0.001 0.000 2.483 168 A HA 0.658 4.986 4.320 0.015 0.000 0.308 168 A C -2.614 174.958 177.584 -0.020 0.000 1.291 168 A CA -1.321 50.707 52.037 -0.015 0.000 0.774 168 A CB 0.155 19.143 19.000 -0.020 0.000 1.134 168 A HN 0.108 nan 8.150 nan 0.000 0.471 169 P HA 0.123 nan 4.420 nan 0.000 0.267 169 P C -0.260 177.005 177.300 -0.058 0.000 1.201 169 P CA 0.042 63.087 63.100 -0.090 0.000 0.775 169 P CB 0.539 32.116 31.700 -0.206 0.000 0.854 170 K N 2.187 122.543 120.400 -0.073 0.000 2.156 170 K HA 0.435 4.764 4.320 0.015 0.000 0.271 170 K C -1.192 175.371 176.600 -0.062 0.000 0.995 170 K CA -0.328 55.956 56.287 -0.005 0.000 0.890 170 K CB -0.063 32.431 32.500 -0.011 0.000 1.073 170 K HN 0.147 nan 8.250 nan 0.000 0.454 171 F N 2.160 121.998 119.950 -0.187 0.000 2.379 171 F HA 0.323 4.858 4.527 0.014 0.000 0.332 171 F C 0.659 176.381 175.800 -0.129 0.000 1.096 171 F CA -0.153 57.727 58.000 -0.200 0.000 1.105 171 F CB 1.075 39.913 39.000 -0.270 0.000 1.189 171 F HN 0.485 nan 8.300 nan 0.000 0.515 172 D N -0.069 120.351 120.400 0.033 0.000 2.326 172 D HA 0.289 4.938 4.640 0.015 0.000 0.248 172 D C -0.479 175.826 176.300 0.008 0.000 1.001 172 D CA -0.283 53.721 54.000 0.007 0.000 0.961 172 D CB 1.724 42.520 40.800 -0.007 0.000 1.183 172 D HN 0.459 nan 8.370 nan 0.000 0.502 173 S N -0.538 115.133 115.700 -0.048 0.000 2.601 173 S HA 0.034 4.513 4.470 0.015 0.000 0.271 173 S C 1.058 175.582 174.600 -0.127 0.000 1.305 173 S CA -0.499 57.649 58.200 -0.087 0.000 1.022 173 S CB 1.909 65.018 63.200 -0.151 0.000 0.940 173 S HN 0.513 nan 8.310 nan 0.000 0.525 174 Q N 0.464 120.197 119.800 -0.110 0.000 2.248 174 Q HA -0.239 4.110 4.340 0.015 0.000 0.208 174 Q C 1.952 177.816 176.000 -0.227 0.000 0.984 174 Q CA 2.058 57.842 55.803 -0.032 0.000 0.875 174 Q CB -0.169 28.598 28.738 0.048 0.000 0.910 174 Q HN 0.956 nan 8.270 nan 0.000 0.433 175 E N -1.008 118.739 120.200 -0.755 0.000 2.046 175 E HA -0.147 4.211 4.350 0.015 0.000 0.190 175 E C 1.853 178.143 176.600 -0.517 0.000 0.982 175 E CA 1.254 56.895 56.400 -1.266 0.000 0.800 175 E CB 0.053 28.871 29.700 -1.470 0.000 0.756 175 E HN 0.262 nan 8.360 nan 0.000 0.449 176 V N 0.901 120.621 119.914 -0.324 0.000 2.295 176 V HA -0.257 3.872 4.120 0.015 0.000 0.246 176 V C 2.499 178.500 176.094 -0.156 0.000 1.049 176 V CA 1.524 63.719 62.300 -0.174 0.000 1.024 176 V CB -0.358 31.400 31.823 -0.107 0.000 0.648 176 V HN 0.231 nan 8.190 nan 0.000 0.447 177 V N -1.033 118.784 119.914 -0.160 0.000 2.252 177 V HA -0.347 3.781 4.120 0.015 0.000 0.249 177 V C 2.176 178.038 176.094 -0.386 0.000 1.056 177 V CA 2.464 64.591 62.300 -0.288 0.000 1.022 177 V CB -0.874 30.840 31.823 -0.182 0.000 0.641 177 V HN 0.506 nan 8.190 nan 0.000 0.445 178 Y N 0.377 120.528 120.300 -0.249 0.000 2.128 178 Y HA -0.244 4.314 4.550 0.015 0.000 0.284 178 Y C 2.749 178.526 175.900 -0.205 0.000 1.154 178 Y CA 2.099 60.106 58.100 -0.155 0.000 1.149 178 Y CB -0.416 38.074 38.460 0.051 0.000 0.976 178 Y HN 0.097 nan 8.280 nan 0.000 0.505 179 R N -0.606 119.866 120.500 -0.047 0.000 2.083 179 R HA -0.159 4.189 4.340 0.015 0.000 0.237 179 R C 2.468 178.701 176.300 -0.111 0.000 1.137 179 R CA 1.783 57.840 56.100 -0.072 0.000 0.951 179 R CB -0.531 29.750 30.300 -0.031 0.000 0.851 179 R HN 0.180 nan 8.270 nan 0.000 0.434 180 S N 0.777 116.404 115.700 -0.121 0.000 2.359 180 S HA -0.212 4.266 4.470 0.015 0.000 0.224 180 S C 1.866 176.415 174.600 -0.085 0.000 1.035 180 S CA 1.502 59.678 58.200 -0.040 0.000 1.018 180 S CB -0.211 63.030 63.200 0.068 0.000 0.876 180 S HN 0.294 nan 8.310 nan 0.000 0.448 181 M N 1.095 120.461 119.600 -0.390 0.000 2.108 181 M HA -0.116 4.373 4.480 0.015 0.000 0.261 181 M C 1.798 177.997 176.300 -0.169 0.000 1.066 181 M CA 1.438 56.554 55.300 -0.306 0.000 1.107 181 M CB -0.309 31.992 32.600 -0.497 0.000 1.356 181 M HN 0.264 nan 8.290 nan 0.000 0.406 182 L N -0.253 120.803 121.223 -0.279 0.000 1.989 182 L HA -0.207 4.141 4.340 0.015 0.000 0.211 182 L C 2.729 179.500 176.870 -0.166 0.000 1.071 182 L CA 1.458 56.031 54.840 -0.446 0.000 0.749 182 L CB -1.049 40.330 42.059 -1.133 0.000 0.890 182 L HN 0.408 nan 8.230 nan 0.000 0.431 183 A N -0.204 122.599 122.820 -0.029 0.000 1.940 183 A HA -0.236 4.093 4.320 0.015 0.000 0.219 183 A C 1.863 179.527 177.584 0.132 0.000 1.176 183 A CA 2.106 54.246 52.037 0.171 0.000 0.631 183 A CB -0.522 18.572 19.000 0.156 0.000 0.814 183 A HN 0.408 nan 8.150 nan 0.000 0.446 184 D N -0.069 120.392 120.400 0.102 0.000 2.149 184 D HA -0.058 4.591 4.640 0.015 0.000 0.201 184 D C 1.923 178.273 176.300 0.083 0.000 0.972 184 D CA 0.778 54.843 54.000 0.108 0.000 0.835 184 D CB -0.357 40.539 40.800 0.160 0.000 0.966 184 D HN 0.442 nan 8.370 nan 0.000 0.476 185 L N 0.316 121.579 121.223 0.067 0.000 2.046 185 L HA -0.146 4.202 4.340 0.015 0.000 0.208 185 L C 2.506 179.426 176.870 0.083 0.000 1.077 185 L CA 0.895 55.772 54.840 0.061 0.000 0.747 185 L CB -0.359 41.724 42.059 0.039 0.000 0.896 185 L HN -0.010 nan 8.230 nan 0.000 0.432 186 S N -0.342 115.433 115.700 0.124 0.000 2.383 186 S HA -0.249 4.230 4.470 0.015 0.000 0.229 186 S C 2.059 176.713 174.600 0.090 0.000 1.030 186 S CA 1.583 59.866 58.200 0.138 0.000 1.002 186 S CB -0.096 63.241 63.200 0.228 0.000 0.829 186 S HN 0.305 nan 8.310 nan 0.000 0.467 187 K N 0.227 120.679 120.400 0.086 0.000 2.155 187 K HA 0.020 4.349 4.320 0.015 0.000 0.203 187 K C 2.070 178.695 176.600 0.043 0.000 1.052 187 K CA 1.317 57.642 56.287 0.062 0.000 0.948 187 K CB -0.194 32.346 32.500 0.067 0.000 0.728 187 K HN 0.305 nan 8.250 nan 0.000 0.448 188 S N 0.463 116.189 115.700 0.043 0.000 2.371 188 S HA -0.084 4.395 4.470 0.015 0.000 0.224 188 S C 1.911 176.523 174.600 0.021 0.000 1.029 188 S CA 1.134 59.349 58.200 0.024 0.000 0.978 188 S CB -0.053 63.164 63.200 0.030 0.000 0.833 188 S HN 0.109 nan 8.310 nan 0.000 0.466 189 V N 2.241 122.176 119.914 0.035 0.000 2.343 189 V HA -0.198 3.931 4.120 0.015 0.000 0.247 189 V C 2.311 178.414 176.094 0.016 0.000 1.051 189 V CA 1.670 63.987 62.300 0.029 0.000 1.036 189 V CB -0.785 31.060 31.823 0.036 0.000 0.654 189 V HN 0.489 nan 8.190 nan 0.000 0.451 190 E N 0.123 120.334 120.200 0.019 0.000 2.031 190 E HA -0.249 4.110 4.350 0.015 0.000 0.193 190 E C 2.214 178.816 176.600 0.002 0.000 0.994 190 E CA 1.656 58.063 56.400 0.012 0.000 0.800 190 E CB -0.247 29.464 29.700 0.018 0.000 0.752 190 E HN 0.534 nan 8.360 nan 0.000 0.447 191 L N 0.897 122.119 121.223 -0.001 0.000 2.027 191 L HA -0.142 4.206 4.340 0.015 0.000 0.206 191 L C 2.266 179.117 176.870 -0.032 0.000 1.074 191 L CA 1.037 55.869 54.840 -0.014 0.000 0.745 191 L CB -0.056 41.992 42.059 -0.018 0.000 0.898 191 L HN 0.139 nan 8.230 nan 0.000 0.433 192 L N 0.041 121.243 121.223 -0.035 0.000 2.265 192 L HA -0.201 4.148 4.340 0.015 0.000 0.215 192 L C 2.011 178.854 176.870 -0.046 0.000 1.117 192 L CA 0.705 55.514 54.840 -0.052 0.000 0.782 192 L CB -0.642 41.400 42.059 -0.029 0.000 0.914 192 L HN 0.418 nan 8.230 nan 0.000 0.441 193 N N -0.550 118.135 118.700 -0.025 0.000 2.459 193 N HA -0.107 4.641 4.740 0.015 0.000 0.181 193 N C 1.839 177.336 175.510 -0.021 0.000 1.046 193 N CA 1.621 54.658 53.050 -0.021 0.000 0.904 193 N CB 0.080 38.561 38.487 -0.010 0.000 0.964 193 N HN 0.420 nan 8.380 nan 0.000 0.444 194 T N -2.164 112.377 114.554 -0.021 0.000 3.081 194 T HA 0.146 4.505 4.350 0.015 0.000 0.255 194 T C 0.847 175.540 174.700 -0.012 0.000 1.113 194 T CA -0.027 62.068 62.100 -0.007 0.000 1.082 194 T CB 0.194 69.064 68.868 0.002 0.000 0.939 194 T HN -0.150 nan 8.240 nan 0.000 0.506 195 I N 3.521 124.050 120.570 -0.067 0.000 2.352 195 I HA 0.268 4.447 4.170 0.015 0.000 0.290 195 I C 0.981 176.996 176.117 -0.169 0.000 1.036 195 I CA -0.234 60.964 61.300 -0.170 0.000 1.336 195 I CB 1.159 38.960 38.000 -0.333 0.000 1.407 195 I HN 0.368 nan 8.210 nan 0.000 0.497 196 S N 5.294 120.940 115.700 -0.090 0.000 2.559 196 S HA 0.138 4.616 4.470 0.015 0.000 0.226 196 S C -0.036 174.589 174.600 0.041 0.000 1.000 196 S CA -0.385 57.813 58.200 -0.002 0.000 0.948 196 S CB -0.218 63.030 63.200 0.080 0.000 0.870 196 S HN 0.508 nan 8.310 nan 0.000 0.497 197 Y N 0.464 120.767 120.300 0.005 0.000 2.409 197 Y HA 0.783 5.342 4.550 0.015 0.000 0.339 197 Y C 0.246 176.158 175.900 0.019 0.000 1.033 197 Y CA -1.936 56.170 58.100 0.009 0.000 1.094 197 Y CB 0.569 39.031 38.460 0.003 0.000 1.210 197 Y HN -0.049 nan 8.280 nan 0.000 0.456 198 S N 1.604 117.367 115.700 0.105 0.000 2.626 198 S HA 0.142 4.620 4.470 0.015 0.000 0.303 198 S C -0.511 174.133 174.600 0.073 0.000 1.256 198 S CA -0.332 57.913 58.200 0.075 0.000 1.069 198 S CB -0.419 62.844 63.200 0.104 0.000 0.807 198 S HN 0.577 nan 8.310 nan 0.000 0.500 199 V N 8.515 128.438 119.914 0.015 0.000 2.357 199 V HA 0.323 4.451 4.120 0.015 0.000 0.284 199 V C 0.698 176.818 176.094 0.043 0.000 1.018 199 V CA -0.512 61.778 62.300 -0.017 0.000 0.841 199 V CB 1.049 32.777 31.823 -0.158 0.000 0.991 199 V HN 1.107 nan 8.190 nan 0.000 0.437 200 M N 2.800 122.448 119.600 0.081 0.000 2.210 200 M HA -0.298 4.191 4.480 0.015 0.000 0.198 200 M C 1.525 177.966 176.300 0.235 0.000 0.319 200 M CA 0.861 56.270 55.300 0.181 0.000 0.399 200 M CB -1.180 31.505 32.600 0.142 0.000 1.227 200 M HN 0.875 nan 8.290 nan 0.000 0.931 201 A N 0.106 123.025 122.820 0.165 0.000 2.032 201 A HA -0.247 4.082 4.320 0.015 0.000 0.221 201 A C 1.914 179.543 177.584 0.076 0.000 1.165 201 A CA 2.194 54.315 52.037 0.140 0.000 0.645 201 A CB -0.487 18.571 19.000 0.096 0.000 0.807 201 A HN 0.823 nan 8.150 nan 0.000 0.453 202 Q N -2.047 117.749 119.800 -0.007 0.000 2.291 202 Q HA -0.139 4.209 4.340 0.015 0.000 0.205 202 Q C 0.701 176.437 176.000 -0.440 0.000 0.970 202 Q CA 1.418 57.057 55.803 -0.273 0.000 0.876 202 Q CB -0.076 28.388 28.738 -0.457 0.000 0.935 202 Q HN 0.824 nan 8.270 nan 0.000 0.455 203 Y N -0.788 119.615 120.300 0.173 0.000 2.481 203 Y HA 0.225 4.784 4.550 0.014 0.000 0.247 203 Y C -0.328 175.725 175.900 0.256 0.000 1.151 203 Y CA -0.673 57.556 58.100 0.214 0.000 1.238 203 Y CB 0.782 39.425 38.460 0.305 0.000 1.179 203 Y HN 0.009 nan 8.280 nan 0.000 0.524 204 D N 1.169 121.793 120.400 0.373 0.000 2.441 204 D HA 0.178 4.827 4.640 0.015 0.000 0.221 204 D C 0.626 177.018 176.300 0.153 0.000 1.156 204 D CA 0.075 54.315 54.000 0.400 0.000 0.896 204 D CB 0.536 41.666 40.800 0.549 0.000 1.028 204 D HN 0.283 nan 8.370 nan 0.000 0.509 205 L N 3.286 124.521 121.223 0.021 0.000 2.552 205 L HA 0.013 4.362 4.340 0.015 0.000 0.227 205 L C 1.504 178.230 176.870 -0.240 0.000 1.146 205 L CA 0.099 54.876 54.840 -0.104 0.000 0.858 205 L CB -0.090 41.886 42.059 -0.138 0.000 0.969 205 L HN 0.468 nan 8.230 nan 0.000 0.451 206 I N -1.500 118.912 120.570 -0.262 0.000 2.729 206 I HA -0.080 4.099 4.170 0.015 0.000 0.256 206 I C 1.359 176.999 176.117 -0.796 0.000 1.115 206 I CA 1.488 62.372 61.300 -0.693 0.000 1.446 206 I CB -0.429 36.985 38.000 -0.976 0.000 1.176 206 I HN 0.198 nan 8.210 nan 0.000 0.446 207 Y N 0.205 120.392 120.300 -0.187 0.000 2.672 207 Y HA 0.269 4.828 4.550 0.014 0.000 0.252 207 Y C 0.551 176.454 175.900 0.005 0.000 1.132 207 Y CA -0.329 57.664 58.100 -0.178 0.000 1.228 207 Y CB 0.475 38.687 38.460 -0.412 0.000 1.310 207 Y HN 0.219 nan 8.280 nan 0.000 0.549 208 N N 1.259 120.074 118.700 0.192 0.000 2.714 208 N HA -0.226 4.523 4.740 0.015 0.000 0.253 208 N C 0.962 176.597 175.510 0.207 0.000 1.024 208 N CA 0.978 54.126 53.050 0.164 0.000 0.726 208 N CB -0.979 37.558 38.487 0.083 0.000 0.908 208 N HN 0.859 nan 8.380 nan 0.000 0.542 209 G N 0.267 109.258 108.800 0.320 0.000 2.245 209 G HA2 -0.380 3.589 3.960 0.015 0.000 0.264 209 G HA3 -0.380 3.589 3.960 0.015 0.000 0.264 209 G C 0.090 175.135 174.900 0.241 0.000 0.985 209 G CA 0.469 45.730 45.100 0.268 0.000 0.625 209 G HN 0.709 nan 8.290 nan 0.000 0.536 210 N N 1.225 120.063 118.700 0.231 0.000 2.400 210 N HA 0.246 4.995 4.740 0.015 0.000 0.278 210 N C 1.734 177.347 175.510 0.171 0.000 1.247 210 N CA 0.752 53.878 53.050 0.127 0.000 0.970 210 N CB 0.746 39.255 38.487 0.037 0.000 1.312 210 N HN 0.172 nan 8.380 nan 0.000 0.488 211 V N 3.341 123.333 119.914 0.130 0.000 2.469 211 V HA -0.250 3.879 4.120 0.015 0.000 0.251 211 V C 2.152 178.286 176.094 0.066 0.000 1.064 211 V CA 1.510 63.887 62.300 0.128 0.000 1.066 211 V CB -0.431 31.368 31.823 -0.040 0.000 0.667 211 V HN 0.568 nan 8.190 nan 0.000 0.461 212 Q N 0.204 119.992 119.800 -0.021 0.000 2.124 212 Q HA -0.155 4.193 4.340 0.015 0.000 0.202 212 Q C 2.068 177.971 176.000 -0.161 0.000 0.977 212 Q CA 1.944 57.705 55.803 -0.071 0.000 0.850 212 Q CB -0.518 28.174 28.738 -0.077 0.000 0.901 212 Q HN 0.746 nan 8.270 nan 0.000 0.429 213 N N -1.450 117.060 118.700 -0.316 0.000 2.244 213 N HA -0.141 4.608 4.740 0.015 0.000 0.183 213 N C 1.032 176.068 175.510 -0.789 0.000 1.016 213 N CA 0.665 53.253 53.050 -0.771 0.000 0.866 213 N CB -0.095 37.583 38.487 -1.349 0.000 0.980 213 N HN 0.310 nan 8.380 nan 0.000 0.430 214 W N 0.399 121.508 121.300 -0.319 0.000 2.436 214 W HA -0.021 4.648 4.660 0.015 0.000 0.284 214 W C 2.036 178.526 176.519 -0.047 0.000 1.225 214 W CA 0.142 57.466 57.345 -0.036 0.000 1.271 214 W CB -0.324 29.181 29.460 0.075 0.000 1.114 214 W HN -0.149 nan 8.180 nan 0.000 0.559 215 V N 0.764 120.747 119.914 0.116 0.000 2.407 215 V HA -0.297 3.831 4.120 0.015 0.000 0.248 215 V C 2.130 178.218 176.094 -0.010 0.000 1.055 215 V CA 1.790 64.120 62.300 0.050 0.000 1.049 215 V CB -0.639 31.187 31.823 0.005 0.000 0.662 215 V HN 0.160 nan 8.190 nan 0.000 0.455 216 K N -0.475 119.872 120.400 -0.088 0.000 2.057 216 K HA -0.153 4.176 4.320 0.015 0.000 0.206 216 K C 2.103 178.621 176.600 -0.137 0.000 1.050 216 K CA 1.250 57.460 56.287 -0.130 0.000 0.935 216 K CB -0.369 32.019 32.500 -0.186 0.000 0.715 216 K HN 0.268 nan 8.250 nan 0.000 0.439 217 L N 1.347 122.519 121.223 -0.085 0.000 2.046 217 L HA -0.140 4.209 4.340 0.015 0.000 0.208 217 L C 2.188 179.039 176.870 -0.032 0.000 1.077 217 L CA 1.824 56.646 54.840 -0.030 0.000 0.747 217 L CB -0.793 41.386 42.059 0.200 0.000 0.896 217 L HN 0.117 nan 8.230 nan 0.000 0.432 218 A N -0.390 122.468 122.820 0.063 0.000 1.858 218 A HA -0.223 4.105 4.320 0.015 0.000 0.216 218 A C 2.118 179.697 177.584 -0.008 0.000 1.190 218 A CA 1.877 53.950 52.037 0.059 0.000 0.617 218 A CB -0.820 18.237 19.000 0.095 0.000 0.827 218 A HN 0.611 nan 8.150 nan 0.000 0.443 219 N N 0.210 118.891 118.700 -0.032 0.000 2.166 219 N HA -0.091 4.657 4.740 0.015 0.000 0.186 219 N C 1.910 177.361 175.510 -0.099 0.000 1.019 219 N CA 1.502 54.527 53.050 -0.041 0.000 0.856 219 N CB -0.399 38.061 38.487 -0.045 0.000 0.993 219 N HN 0.422 nan 8.380 nan 0.000 0.426 220 S N 0.904 116.466 115.700 -0.230 0.000 2.423 220 S HA -0.032 4.446 4.470 0.015 0.000 0.231 220 S C 1.846 176.217 174.600 -0.381 0.000 1.014 220 S CA 0.342 58.262 58.200 -0.466 0.000 0.965 220 S CB -0.039 62.566 63.200 -0.992 0.000 0.785 220 S HN 0.190 nan 8.310 nan 0.000 0.495 221 L N 0.754 121.855 121.223 -0.203 0.000 2.240 221 L HA 0.224 4.573 4.340 0.015 0.000 0.211 221 L C 2.058 178.960 176.870 0.053 0.000 1.106 221 L CA 1.136 55.986 54.840 0.017 0.000 0.793 221 L CB -0.318 41.763 42.059 0.038 0.000 0.927 221 L HN 0.298 nan 8.230 nan 0.000 0.446 222 M N -1.603 118.009 119.600 0.020 0.000 2.099 222 M HA -0.183 4.306 4.480 0.015 0.000 0.262 222 M C 2.095 178.439 176.300 0.074 0.000 1.067 222 M CA 1.714 57.042 55.300 0.046 0.000 1.124 222 M CB -0.144 32.497 32.600 0.068 0.000 1.353 222 M HN 0.355 nan 8.290 nan 0.000 0.410 223 L N 0.439 121.698 121.223 0.060 0.000 2.127 223 L HA -0.217 4.132 4.340 0.015 0.000 0.211 223 L C 2.353 179.294 176.870 0.118 0.000 1.089 223 L CA 1.888 56.771 54.840 0.073 0.000 0.757 223 L CB -0.639 41.447 42.059 0.045 0.000 0.899 223 L HN 0.284 nan 8.230 nan 0.000 0.434 224 R N -0.281 120.324 120.500 0.175 0.000 2.061 224 R HA -0.096 4.253 4.340 0.015 0.000 0.230 224 R C 2.292 178.672 176.300 0.133 0.000 1.140 224 R CA 2.038 58.256 56.100 0.197 0.000 0.940 224 R CB -0.410 30.072 30.300 0.304 0.000 0.839 224 R HN 0.448 nan 8.270 nan 0.000 0.429 225 I N 1.192 121.843 120.570 0.134 0.000 2.264 225 I HA -0.279 3.900 4.170 0.015 0.000 0.248 225 I C 2.343 178.564 176.117 0.174 0.000 1.111 225 I CA 1.504 62.913 61.300 0.181 0.000 1.382 225 I CB -0.448 37.614 38.000 0.105 0.000 1.060 225 I HN 0.218 nan 8.210 nan 0.000 0.418 226 V N -1.696 118.293 119.914 0.124 0.000 2.427 226 V HA -0.150 3.979 4.120 0.015 0.000 0.248 226 V C 2.296 178.443 176.094 0.087 0.000 1.051 226 V CA 1.429 63.800 62.300 0.119 0.000 1.048 226 V CB -0.989 30.910 31.823 0.126 0.000 0.666 226 V HN 0.233 nan 8.190 nan 0.000 0.456 227 V N 0.637 120.594 119.914 0.073 0.000 2.427 227 V HA -0.163 3.965 4.120 0.015 0.000 0.248 227 V C 2.843 178.960 176.094 0.038 0.000 1.051 227 V CA 2.335 64.677 62.300 0.070 0.000 1.048 227 V CB -0.973 30.890 31.823 0.066 0.000 0.666 227 V HN 0.594 nan 8.190 nan 0.000 0.456 228 R N 1.035 121.528 120.500 -0.012 0.000 2.105 228 R HA -0.141 4.208 4.340 0.015 0.000 0.239 228 R C 1.981 178.154 176.300 -0.212 0.000 1.135 228 R CA 2.083 58.093 56.100 -0.149 0.000 0.967 228 R CB -0.452 29.771 30.300 -0.130 0.000 0.861 228 R HN 0.541 nan 8.270 nan 0.000 0.442 229 V N -0.873 118.964 119.914 -0.130 0.000 3.608 229 V HA 0.096 4.225 4.120 0.015 0.000 0.269 229 V C 1.884 177.864 176.094 -0.189 0.000 1.245 229 V CA 1.026 63.196 62.300 -0.217 0.000 1.138 229 V CB -0.434 31.380 31.823 -0.016 0.000 0.841 229 V HN 0.543 nan 8.190 nan 0.000 0.451 230 H N 0.648 119.590 119.070 -0.213 0.000 2.352 230 H HA -0.149 4.416 4.556 0.014 0.000 0.299 230 H C 1.699 176.827 175.328 -0.333 0.000 1.097 230 H CA 2.415 58.293 56.048 -0.282 0.000 1.311 230 H CB -0.996 28.537 29.762 -0.382 0.000 1.377 230 H HN 0.396 nan 8.280 nan 0.000 0.504 231 F N 0.244 119.624 119.950 -0.949 0.000 2.161 231 F HA -0.141 4.394 4.527 0.013 0.000 0.300 231 F C 2.185 177.769 175.800 -0.361 0.000 1.089 231 F CA 0.631 58.240 58.000 -0.651 0.000 1.282 231 F CB -0.065 38.553 39.000 -0.637 0.000 1.010 231 F HN 0.233 nan 8.300 nan 0.000 0.485 232 I N -0.876 119.551 120.570 -0.237 0.000 2.206 232 I HA -0.130 4.049 4.170 0.015 0.000 0.239 232 I C 0.555 176.608 176.117 -0.107 0.000 1.078 232 I CA 1.407 62.544 61.300 -0.272 0.000 1.367 232 I CB -0.765 36.821 38.000 -0.690 0.000 1.078 232 I HN -0.017 nan 8.210 nan 0.000 0.413 233 D N 0.545 120.902 120.400 -0.071 0.000 2.404 233 D HA 0.117 4.766 4.640 0.015 0.000 0.267 233 D C 0.902 177.238 176.300 0.060 0.000 1.194 233 D CA -0.118 53.919 54.000 0.062 0.000 0.910 233 D CB 1.296 42.211 40.800 0.190 0.000 1.090 233 D HN -0.046 nan 8.370 nan 0.000 0.511 234 E N 0.802 121.032 120.200 0.050 0.000 2.118 234 E HA -0.125 4.234 4.350 0.015 0.000 0.195 234 E C 1.417 178.061 176.600 0.073 0.000 0.992 234 E CA 1.508 57.946 56.400 0.062 0.000 0.804 234 E CB 0.324 30.063 29.700 0.065 0.000 0.741 234 E HN 0.355 nan 8.360 nan 0.000 0.458 235 T N 0.363 114.965 114.554 0.081 0.000 2.857 235 T HA -0.085 4.274 4.350 0.015 0.000 0.266 235 T C 1.641 176.409 174.700 0.113 0.000 1.048 235 T CA 0.916 63.065 62.100 0.082 0.000 1.139 235 T CB -0.227 68.686 68.868 0.075 0.000 0.874 235 T HN 0.111 nan 8.240 nan 0.000 0.455 236 L N 1.751 123.065 121.223 0.151 0.000 2.056 236 L HA 0.135 4.484 4.340 0.015 0.000 0.207 236 L C 2.592 179.612 176.870 0.250 0.000 1.078 236 L CA 1.813 56.788 54.840 0.226 0.000 0.749 236 L CB -1.102 41.102 42.059 0.242 0.000 0.901 236 L HN 0.202 nan 8.230 nan 0.000 0.433 237 A N -0.436 122.487 122.820 0.172 0.000 1.883 237 A HA -0.302 4.026 4.320 0.015 0.000 0.217 237 A C 2.498 180.160 177.584 0.129 0.000 1.186 237 A CA 2.220 54.344 52.037 0.145 0.000 0.624 237 A CB -0.692 18.368 19.000 0.099 0.000 0.822 237 A HN 0.522 nan 8.150 nan 0.000 0.444 238 K N -0.513 119.942 120.400 0.091 0.000 2.217 238 K HA -0.123 4.206 4.320 0.015 0.000 0.202 238 K C 2.038 178.661 176.600 0.038 0.000 1.051 238 K CA 1.221 57.539 56.287 0.053 0.000 0.952 238 K CB -0.111 32.409 32.500 0.032 0.000 0.736 238 K HN 0.646 nan 8.250 nan 0.000 0.453 239 E N -0.487 119.741 120.200 0.048 0.000 2.077 239 E HA -0.204 4.155 4.350 0.015 0.000 0.193 239 E C 1.314 177.782 176.600 -0.220 0.000 0.989 239 E CA 1.358 57.706 56.400 -0.087 0.000 0.800 239 E CB 0.016 29.650 29.700 -0.109 0.000 0.746 239 E HN 0.397 nan 8.360 nan 0.000 0.452 240 Y N 0.071 120.393 120.300 0.037 0.000 2.389 240 Y HA 0.058 4.617 4.550 0.014 0.000 0.292 240 Y C 2.151 178.063 175.900 0.019 0.000 1.117 240 Y CA 0.439 58.559 58.100 0.033 0.000 1.195 240 Y CB -0.089 38.400 38.460 0.049 0.000 1.076 240 Y HN 0.066 nan 8.280 nan 0.000 0.548 241 I N -0.243 120.417 120.570 0.149 0.000 2.399 241 I HA -0.369 3.810 4.170 0.015 0.000 0.254 241 I C 1.753 177.886 176.117 0.026 0.000 1.146 241 I CA 1.637 62.980 61.300 0.071 0.000 1.412 241 I CB -0.090 37.932 38.000 0.036 0.000 1.076 241 I HN 0.252 nan 8.210 nan 0.000 0.432 242 T N 0.911 115.469 114.554 0.008 0.000 2.668 242 T HA -0.170 4.189 4.350 0.015 0.000 0.262 242 T C 1.797 176.488 174.700 -0.016 0.000 1.045 242 T CA 1.560 63.651 62.100 -0.015 0.000 1.152 242 T CB -0.164 68.684 68.868 -0.032 0.000 0.864 242 T HN 0.367 nan 8.240 nan 0.000 0.419 243 K N 1.452 121.836 120.400 -0.026 0.000 2.113 243 K HA -0.057 4.271 4.320 0.015 0.000 0.208 243 K C 2.626 179.234 176.600 0.013 0.000 1.047 243 K CA 1.261 57.539 56.287 -0.015 0.000 0.928 243 K CB -0.352 32.132 32.500 -0.027 0.000 0.716 243 K HN 0.290 nan 8.250 nan 0.000 0.446 244 A N 1.306 124.148 122.820 0.036 0.000 1.902 244 A HA -0.128 4.201 4.320 0.015 0.000 0.217 244 A C 2.022 179.599 177.584 -0.011 0.000 1.181 244 A CA 1.383 53.434 52.037 0.023 0.000 0.623 244 A CB -0.466 18.556 19.000 0.036 0.000 0.818 244 A HN 0.200 nan 8.150 nan 0.000 0.443 245 L N -0.566 120.647 121.223 -0.016 0.000 2.554 245 L HA 0.093 4.441 4.340 0.015 0.000 0.225 245 L C 0.390 177.247 176.870 -0.023 0.000 1.104 245 L CA -0.263 54.559 54.840 -0.030 0.000 0.866 245 L CB -0.249 41.786 42.059 -0.039 0.000 1.047 245 L HN 0.226 nan 8.230 nan 0.000 0.468 246 D N 1.736 122.126 120.400 -0.017 0.000 2.472 246 D HA -0.009 4.640 4.640 0.015 0.000 0.248 246 D C -1.552 174.739 176.300 -0.015 0.000 1.174 246 D CA -1.316 52.675 54.000 -0.014 0.000 0.883 246 D CB 1.632 42.423 40.800 -0.015 0.000 1.149 246 D HN -0.078 nan 8.370 nan 0.000 0.488 247 P HA -0.194 nan 4.420 nan 0.000 0.217 247 P C 1.134 178.426 177.300 -0.013 0.000 1.148 247 P CA 1.760 64.852 63.100 -0.014 0.000 0.828 247 P CB 0.027 31.722 31.700 -0.009 0.000 0.783 248 K N -0.598 119.796 120.400 -0.011 0.000 2.360 248 K HA -0.096 4.233 4.320 0.015 0.000 0.201 248 K C 1.010 177.604 176.600 -0.010 0.000 1.046 248 K CA 1.516 57.798 56.287 -0.010 0.000 0.945 248 K CB -0.843 31.652 32.500 -0.008 0.000 0.750 248 K HN 0.202 nan 8.250 nan 0.000 0.464 249 N N 0.095 118.788 118.700 -0.012 0.000 2.268 249 N HA 0.102 4.851 4.740 0.015 0.000 0.204 249 N C 0.311 175.811 175.510 -0.015 0.000 1.124 249 N CA 0.140 53.184 53.050 -0.010 0.000 0.838 249 N CB 0.995 39.479 38.487 -0.005 0.000 0.994 249 N HN 0.500 nan 8.380 nan 0.000 0.489 250 G N 0.101 108.888 108.800 -0.022 0.000 2.213 250 G HA2 -0.170 3.799 3.960 0.015 0.000 0.226 250 G HA3 -0.170 3.799 3.960 0.015 0.000 0.226 250 G C 0.547 175.421 174.900 -0.044 0.000 0.992 250 G CA -0.232 44.849 45.100 -0.032 0.000 0.632 250 G HN 0.718 nan 8.290 nan 0.000 0.511 251 G N -1.723 107.053 108.800 -0.041 0.000 2.796 251 G HA2 0.311 4.280 3.960 0.015 0.000 0.226 251 G HA3 0.311 4.280 3.960 0.015 0.000 0.226 251 G C 0.477 175.333 174.900 -0.073 0.000 1.381 251 G CA 1.185 46.254 45.100 -0.052 0.000 0.867 251 G HN 2.080 nan 8.290 nan 0.000 0.552 252 V N -2.463 117.398 119.914 -0.090 0.000 3.229 252 V HA 0.820 4.949 4.120 0.015 0.000 0.310 252 V C 1.093 177.116 176.094 -0.119 0.000 1.206 252 V CA -1.260 60.966 62.300 -0.124 0.000 1.051 252 V CB 1.558 33.298 31.823 -0.137 0.000 1.183 252 V HN 1.031 nan 8.190 nan 0.000 0.466 253 I N 1.283 121.772 120.570 -0.134 0.000 2.421 253 I HA 0.240 4.418 4.170 0.015 0.000 0.291 253 I C 0.799 176.901 176.117 -0.025 0.000 1.089 253 I CA 0.619 61.884 61.300 -0.058 0.000 1.354 253 I CB 0.397 38.395 38.000 -0.004 0.000 1.413 253 I HN 0.819 nan 8.210 nan 0.000 0.513 254 E N 4.146 124.342 120.200 -0.007 0.000 2.641 254 E HA 0.131 4.489 4.350 0.015 0.000 0.224 254 E C -0.713 175.971 176.600 0.140 0.000 0.951 254 E CA -0.094 56.321 56.400 0.025 0.000 1.102 254 E CB 0.791 30.481 29.700 -0.016 0.000 1.091 254 E HN 0.624 nan 8.360 nan 0.000 0.507 255 D N 0.322 120.780 120.400 0.098 0.000 2.527 255 D HA 0.238 4.887 4.640 0.015 0.000 0.233 255 D C 1.040 177.396 176.300 0.093 0.000 1.063 255 D CA -0.576 53.480 54.000 0.093 0.000 0.880 255 D CB 2.113 42.946 40.800 0.055 0.000 1.457 255 D HN -0.127 nan 8.370 nan 0.000 0.475 256 I N 0.665 121.285 120.570 0.083 0.000 2.423 256 I HA -0.268 3.911 4.170 0.015 0.000 0.254 256 I C 2.356 178.520 176.117 0.079 0.000 1.151 256 I CA 1.170 62.519 61.300 0.083 0.000 1.421 256 I CB -0.311 37.727 38.000 0.062 0.000 1.079 256 I HN 0.311 nan 8.210 nan 0.000 0.431 257 S N -0.960 114.777 115.700 0.061 0.000 2.555 257 S HA 0.002 4.480 4.470 0.015 0.000 0.230 257 S C 1.627 176.268 174.600 0.068 0.000 0.978 257 S CA 0.616 58.848 58.200 0.053 0.000 0.934 257 S CB -0.059 63.161 63.200 0.032 0.000 0.766 257 S HN 0.292 nan 8.310 nan 0.000 0.533 258 S N 1.367 117.113 115.700 0.078 0.000 2.539 258 S HA 0.143 4.622 4.470 0.015 0.000 0.221 258 S C 0.395 175.111 174.600 0.194 0.000 0.987 258 S CA -0.537 57.714 58.200 0.083 0.000 0.929 258 S CB -0.026 63.173 63.200 -0.001 0.000 0.832 258 S HN 0.862 nan 8.310 nan 0.000 0.492 259 E N 1.532 121.836 120.200 0.174 0.000 2.436 259 E HA 0.352 4.710 4.350 0.015 0.000 0.262 259 E C -0.302 176.371 176.600 0.121 0.000 1.063 259 E CA -0.239 56.280 56.400 0.198 0.000 0.944 259 E CB 0.415 30.228 29.700 0.189 0.000 0.950 259 E HN 0.131 nan 8.360 nan 0.000 0.444 260 A N 3.193 126.075 122.820 0.104 0.000 2.280 260 A HA 0.382 4.711 4.320 0.015 0.000 0.320 260 A C -0.497 176.914 177.584 -0.288 0.000 1.366 260 A CA -0.752 51.155 52.037 -0.216 0.000 0.938 260 A CB 0.140 19.168 19.000 0.046 0.000 1.157 260 A HN 0.645 nan 8.150 nan 0.000 0.536 261 K N 1.865 121.931 120.400 -0.556 0.000 2.508 261 K HA 0.794 5.123 4.320 0.015 0.000 0.260 261 K C -1.519 174.625 176.600 -0.759 0.000 0.949 261 K CA -0.699 55.216 56.287 -0.620 0.000 0.834 261 K CB 2.009 34.210 32.500 -0.499 0.000 1.365 261 K HN 0.467 nan 8.250 nan 0.000 0.437 262 I N 1.861 122.014 120.570 -0.696 0.000 2.509 262 I HA 0.473 4.652 4.170 0.015 0.000 0.293 262 I C -1.502 174.398 176.117 -0.362 0.000 1.020 262 I CA -0.400 60.587 61.300 -0.522 0.000 1.088 262 I CB 1.381 39.115 38.000 -0.444 0.000 1.267 262 I HN 0.908 nan 8.210 nan 0.000 0.430 263 K N 3.583 123.816 120.400 -0.277 0.000 2.578 263 K HA 0.368 4.697 4.320 0.015 0.000 0.287 263 K C -1.198 175.313 176.600 -0.148 0.000 1.010 263 K CA -0.824 55.338 56.287 -0.208 0.000 0.889 263 K CB 1.384 33.754 32.500 -0.216 0.000 1.514 263 K HN 0.378 nan 8.250 nan 0.000 0.424 264 S N 0.615 116.247 115.700 -0.113 0.000 2.537 264 S HA 0.254 4.733 4.470 0.015 0.000 0.286 264 S C -0.395 174.157 174.600 -0.080 0.000 1.299 264 S CA 0.450 58.600 58.200 -0.084 0.000 1.067 264 S CB -0.388 62.772 63.200 -0.066 0.000 0.864 264 S HN 0.742 nan 8.310 nan 0.000 0.494 265 S N 3.093 118.752 115.700 -0.069 0.000 2.625 265 S HA 0.398 4.877 4.470 0.015 0.000 0.271 265 S C 0.010 174.580 174.600 -0.049 0.000 1.161 265 S CA -0.830 57.333 58.200 -0.062 0.000 0.820 265 S CB 0.883 64.039 63.200 -0.073 0.000 1.137 265 S HN 0.540 nan 8.310 nan 0.000 0.470 266 D N 0.824 121.197 120.400 -0.044 0.000 2.218 266 D HA -0.061 4.588 4.640 0.015 0.000 0.204 266 D C 1.401 177.675 176.300 -0.043 0.000 0.976 266 D CA 1.086 55.063 54.000 -0.038 0.000 0.853 266 D CB -0.079 40.700 40.800 -0.035 0.000 0.939 266 D HN 0.583 nan 8.370 nan 0.000 0.481 267 K N -0.733 119.636 120.400 -0.052 0.000 2.283 267 K HA -0.077 4.252 4.320 0.015 0.000 0.202 267 K C 0.395 176.967 176.600 -0.047 0.000 1.048 267 K CA 0.521 56.770 56.287 -0.064 0.000 0.948 267 K CB 0.192 32.653 32.500 -0.065 0.000 0.742 267 K HN -0.008 nan 8.250 nan 0.000 0.458 268 M N -0.016 119.561 119.600 -0.039 0.000 2.616 268 M HA 0.220 4.708 4.480 0.015 0.000 0.146 268 M C -2.968 173.313 176.300 -0.032 0.000 0.928 268 M CA -1.673 53.612 55.300 -0.024 0.000 0.771 268 M CB 1.434 34.026 32.600 -0.014 0.000 3.026 268 M HN -0.266 nan 8.290 nan 0.000 0.354 269 P HA 0.358 nan 4.420 nan 0.000 0.265 269 P C -1.099 176.182 177.300 -0.032 0.000 1.187 269 P CA 0.190 63.272 63.100 -0.031 0.000 0.766 269 P CB 0.468 32.155 31.700 -0.022 0.000 0.820 270 L N 2.045 123.243 121.223 -0.041 0.000 2.393 270 L HA 0.531 4.880 4.340 0.015 0.000 0.260 270 L C -0.786 176.058 176.870 -0.044 0.000 1.002 270 L CA -1.121 53.694 54.840 -0.042 0.000 0.818 270 L CB 2.038 44.062 42.059 -0.058 0.000 1.369 270 L HN 0.152 nan 8.230 nan 0.000 0.412 271 L N 2.801 124.000 121.223 -0.039 0.000 2.301 271 L HA 0.384 4.732 4.340 0.015 0.000 0.278 271 L C 0.092 176.932 176.870 -0.050 0.000 1.022 271 L CA -0.061 54.754 54.840 -0.042 0.000 0.854 271 L CB 0.899 42.938 42.059 -0.033 0.000 1.226 271 L HN 0.532 nan 8.230 nan 0.000 0.429 272 N N 2.289 120.953 118.700 -0.060 0.000 2.223 272 N HA -0.142 4.606 4.740 0.015 0.000 0.271 272 N C 0.828 176.299 175.510 -0.065 0.000 1.315 272 N CA 0.931 53.941 53.050 -0.067 0.000 0.835 272 N CB 0.888 39.331 38.487 -0.072 0.000 1.066 272 N HN 0.817 nan 8.380 nan 0.000 0.486 273 S N 3.698 119.363 115.700 -0.058 0.000 2.595 273 S HA -0.080 4.398 4.470 0.015 0.000 0.235 273 S C 1.780 176.335 174.600 -0.075 0.000 0.974 273 S CA 0.445 58.612 58.200 -0.054 0.000 0.942 273 S CB 0.010 63.189 63.200 -0.034 0.000 0.766 273 S HN 0.663 nan 8.310 nan 0.000 0.536 274 M N 0.587 120.134 119.600 -0.089 0.000 2.388 274 M HA 0.192 4.681 4.480 0.015 0.000 0.265 274 M C 1.761 177.981 176.300 -0.132 0.000 1.088 274 M CA 0.752 55.982 55.300 -0.117 0.000 1.134 274 M CB -0.389 32.143 32.600 -0.113 0.000 1.384 274 M HN 0.320 nan 8.290 nan 0.000 0.447 275 L N -0.107 121.044 121.223 -0.120 0.000 2.042 275 L HA -0.220 4.129 4.340 0.015 0.000 0.210 275 L C 2.827 179.563 176.870 -0.223 0.000 1.076 275 L CA 1.314 56.072 54.840 -0.137 0.000 0.749 275 L CB -1.056 40.939 42.059 -0.106 0.000 0.893 275 L HN 0.308 nan 8.230 nan 0.000 0.432 276 A N -0.631 122.020 122.820 -0.280 0.000 1.859 276 A HA -0.302 4.027 4.320 0.015 0.000 0.217 276 A C 2.546 179.607 177.584 -0.872 0.000 1.198 276 A CA 2.514 54.210 52.037 -0.567 0.000 0.629 276 A CB -0.948 17.777 19.000 -0.457 0.000 0.830 276 A HN 0.365 nan 8.150 nan 0.000 0.446 277 S N -1.416 114.001 115.700 -0.471 0.000 2.428 277 S HA -0.039 4.439 4.470 0.015 0.000 0.230 277 S C 1.769 176.304 174.600 -0.108 0.000 1.014 277 S CA 1.270 59.368 58.200 -0.170 0.000 0.957 277 S CB -0.346 62.883 63.200 0.047 0.000 0.784 277 S HN 0.272 nan 8.310 nan 0.000 0.499 278 V N 2.032 121.855 119.914 -0.150 0.000 2.379 278 V HA 0.029 4.158 4.120 0.015 0.000 0.243 278 V C 2.037 178.072 176.094 -0.100 0.000 1.035 278 V CA 1.421 63.664 62.300 -0.096 0.000 1.035 278 V CB -0.432 31.345 31.823 -0.077 0.000 0.673 278 V HN 0.478 nan 8.190 nan 0.000 0.457 279 N N -0.645 117.976 118.700 -0.131 0.000 2.439 279 N HA -0.008 4.741 4.740 0.015 0.000 0.176 279 N C 1.755 177.198 175.510 -0.112 0.000 1.029 279 N CA 0.597 53.580 53.050 -0.112 0.000 0.886 279 N CB 0.049 38.481 38.487 -0.092 0.000 1.057 279 N HN 0.421 nan 8.380 nan 0.000 0.437 280 E N 0.663 120.756 120.200 -0.179 0.000 2.033 280 E HA -0.058 4.301 4.350 0.015 0.000 0.189 280 E C 1.339 177.977 176.600 0.064 0.000 0.979 280 E CA 1.030 57.362 56.400 -0.114 0.000 0.802 280 E CB -0.351 29.211 29.700 -0.231 0.000 0.763 280 E HN 0.427 nan 8.360 nan 0.000 0.449 281 Y N 0.459 120.749 120.300 -0.017 0.000 2.523 281 Y HA 0.151 4.709 4.550 0.014 0.000 0.279 281 Y C 0.300 176.168 175.900 -0.054 0.000 1.139 281 Y CA -0.380 57.710 58.100 -0.017 0.000 1.296 281 Y CB -0.996 37.482 38.460 0.031 0.000 1.045 281 Y HN 0.030 nan 8.280 nan 0.000 0.538 282 N N 0.876 119.606 118.700 0.049 0.000 2.727 282 N HA -0.230 4.518 4.740 0.015 0.000 0.249 282 N C 0.329 175.822 175.510 -0.028 0.000 1.048 282 N CA 0.905 53.929 53.050 -0.043 0.000 0.714 282 N CB -0.931 37.493 38.487 -0.105 0.000 0.959 282 N HN 0.581 nan 8.380 nan 0.000 0.544 283 E N -1.681 118.547 120.200 0.048 0.000 2.399 283 E HA 0.059 4.418 4.350 0.015 0.000 0.205 283 E C -0.153 176.501 176.600 0.090 0.000 0.906 283 E CA 0.375 56.809 56.400 0.056 0.000 0.998 283 E CB 0.588 30.391 29.700 0.171 0.000 1.002 283 E HN 0.181 nan 8.360 nan 0.000 0.501 284 T N 2.501 117.094 114.554 0.066 0.000 2.744 284 T HA 0.372 4.731 4.350 0.015 0.000 0.291 284 T C -0.067 174.670 174.700 0.061 0.000 0.957 284 T CA -0.505 61.621 62.100 0.043 0.000 1.002 284 T CB 1.008 69.815 68.868 -0.101 0.000 0.919 284 T HN -0.095 nan 8.240 nan 0.000 0.468 285 R N 1.794 122.377 120.500 0.139 0.000 2.905 285 R HA 0.455 4.804 4.340 0.015 0.000 0.260 285 R C -0.167 176.292 176.300 0.264 0.000 1.086 285 R CA -1.286 54.907 56.100 0.156 0.000 0.978 285 R CB 1.274 31.613 30.300 0.065 0.000 1.215 285 R HN 0.631 nan 8.270 nan 0.000 0.480 286 M N 1.014 120.702 119.600 0.147 0.000 2.248 286 M HA 0.162 4.650 4.480 0.015 0.000 0.345 286 M C 0.343 176.639 176.300 -0.006 0.000 1.243 286 M CA 0.604 55.825 55.300 -0.132 0.000 1.090 286 M CB 0.578 32.814 32.600 -0.606 0.000 1.683 286 M HN 0.659 nan 8.290 nan 0.000 0.450 287 G N 2.835 111.656 108.800 0.035 0.000 2.444 287 G HA2 0.479 4.448 3.960 0.015 0.000 0.268 287 G HA3 0.479 4.448 3.960 0.015 0.000 0.268 287 G C 0.603 175.586 174.900 0.138 0.000 1.203 287 G CA -0.095 45.082 45.100 0.127 0.000 0.835 287 G HN 1.063 nan 8.290 nan 0.000 0.543 288 A N 1.589 124.495 122.820 0.142 0.000 1.933 288 A HA -0.022 4.307 4.320 0.015 0.000 0.218 288 A C 2.449 180.194 177.584 0.269 0.000 1.175 288 A CA 2.318 54.481 52.037 0.210 0.000 0.628 288 A CB -0.691 18.359 19.000 0.083 0.000 0.814 288 A HN 0.593 nan 8.150 nan 0.000 0.444 289 T N -0.038 114.637 114.554 0.201 0.000 2.668 289 T HA -0.097 4.261 4.350 0.015 0.000 0.262 289 T C 1.879 176.756 174.700 0.296 0.000 1.045 289 T CA 1.386 63.599 62.100 0.188 0.000 1.152 289 T CB -0.353 68.644 68.868 0.214 0.000 0.864 289 T HN 0.453 nan 8.240 nan 0.000 0.419 290 I N -0.284 120.555 120.570 0.448 0.000 2.315 290 I HA -0.143 4.036 4.170 0.015 0.000 0.248 290 I C 2.270 178.568 176.117 0.303 0.000 1.117 290 I CA 1.305 62.924 61.300 0.532 0.000 1.404 290 I CB -0.098 38.188 38.000 0.476 0.000 1.071 290 I HN 0.449 nan 8.210 nan 0.000 0.419 291 W N 1.818 123.143 121.300 0.042 0.000 2.338 291 W HA -0.139 4.532 4.660 0.017 0.000 0.304 291 W C 2.234 178.743 176.519 -0.015 0.000 1.212 291 W CA 1.978 59.307 57.345 -0.026 0.000 1.264 291 W CB -0.915 28.513 29.460 -0.055 0.000 1.142 291 W HN 0.135 nan 8.180 nan 0.000 0.512 292 G N -0.589 108.094 108.800 -0.195 0.000 2.440 292 G HA2 -0.357 3.612 3.960 0.015 0.000 0.218 292 G HA3 -0.357 3.612 3.960 0.015 0.000 0.218 292 G C 1.216 175.732 174.900 -0.639 0.000 1.154 292 G CA 1.412 46.187 45.100 -0.542 0.000 0.767 292 G HN 0.379 nan 8.290 nan 0.000 0.552 293 Y N 0.486 120.585 120.300 -0.334 0.000 2.153 293 Y HA 0.094 4.652 4.550 0.013 0.000 0.289 293 Y C 2.882 178.503 175.900 -0.465 0.000 1.127 293 Y CA 0.744 58.517 58.100 -0.544 0.000 1.131 293 Y CB -0.650 37.642 38.460 -0.281 0.000 0.995 293 Y HN 0.034 nan 8.280 nan 0.000 0.505 294 L N -0.163 121.035 121.223 -0.042 0.000 2.043 294 L HA -0.284 4.065 4.340 0.015 0.000 0.212 294 L C 2.041 178.805 176.870 -0.178 0.000 1.075 294 L CA 2.021 56.845 54.840 -0.027 0.000 0.752 294 L CB -0.576 41.477 42.059 -0.010 0.000 0.891 294 L HN 0.263 nan 8.230 nan 0.000 0.432 295 D N -0.208 119.912 120.400 -0.467 0.000 2.085 295 D HA -0.131 4.518 4.640 0.015 0.000 0.199 295 D C 2.187 178.311 176.300 -0.294 0.000 0.981 295 D CA 1.307 55.005 54.000 -0.504 0.000 0.834 295 D CB -0.131 40.043 40.800 -1.043 0.000 0.992 295 D HN 0.174 nan 8.370 nan 0.000 0.457 296 G N -1.251 107.338 108.800 -0.352 0.000 2.448 296 G HA2 -0.237 3.731 3.960 0.015 0.000 0.219 296 G HA3 -0.237 3.731 3.960 0.015 0.000 0.219 296 G C 1.196 176.131 174.900 0.059 0.000 1.127 296 G CA 0.492 45.486 45.100 -0.178 0.000 0.766 296 G HN 0.441 nan 8.290 nan 0.000 0.552 297 Y N -0.051 120.221 120.300 -0.047 0.000 2.490 297 Y HA 0.147 4.707 4.550 0.017 0.000 0.281 297 Y C 0.828 176.730 175.900 0.005 0.000 1.174 297 Y CA -0.240 57.832 58.100 -0.047 0.000 1.295 297 Y CB 0.250 38.717 38.460 0.012 0.000 1.062 297 Y HN 0.073 nan 8.280 nan 0.000 0.522 298 K N 1.726 122.224 120.400 0.163 0.000 3.257 298 K HA -0.219 4.109 4.320 0.015 0.000 0.270 298 K C -0.887 175.860 176.600 0.244 0.000 0.984 298 K CA 0.562 56.926 56.287 0.128 0.000 0.739 298 K CB -1.128 31.434 32.500 0.104 0.000 1.351 298 K HN 0.255 nan 8.250 nan 0.000 0.463 299 D N 1.280 121.840 120.400 0.267 0.000 2.317 299 D HA 0.065 4.714 4.640 0.015 0.000 0.252 299 D C -0.993 175.255 176.300 -0.087 0.000 1.174 299 D CA -1.989 52.165 54.000 0.257 0.000 0.866 299 D CB 1.111 42.071 40.800 0.266 0.000 1.127 299 D HN 0.078 nan 8.370 nan 0.000 0.467 300 P HA -0.043 nan 4.420 nan 0.000 0.234 300 P C 0.880 177.902 177.300 -0.462 0.000 1.167 300 P CA 0.401 63.315 63.100 -0.311 0.000 0.763 300 P CB 0.374 31.880 31.700 -0.324 0.000 0.835 301 R N -0.886 119.241 120.500 -0.621 0.000 2.275 301 R HA 0.035 4.384 4.340 0.015 0.000 0.199 301 R C 2.135 177.996 176.300 -0.732 0.000 0.989 301 R CA -0.010 55.595 56.100 -0.824 0.000 1.016 301 R CB -0.626 29.045 30.300 -1.049 0.000 0.918 301 R HN 0.140 nan 8.270 nan 0.000 0.473 302 L N 0.399 121.382 121.223 -0.400 0.000 1.970 302 L HA -0.193 4.155 4.340 0.015 0.000 0.212 302 L C 2.178 178.962 176.870 -0.143 0.000 1.071 302 L CA 2.007 56.706 54.840 -0.236 0.000 0.751 302 L CB -0.986 40.880 42.059 -0.321 0.000 0.889 302 L HN -0.003 nan 8.230 nan 0.000 0.432 303 S N -0.979 114.639 115.700 -0.135 0.000 2.383 303 S HA -0.177 4.302 4.470 0.015 0.000 0.229 303 S C 2.062 176.674 174.600 0.020 0.000 1.030 303 S CA 1.269 59.505 58.200 0.060 0.000 1.002 303 S CB -0.496 62.730 63.200 0.043 0.000 0.829 303 S HN 0.691 nan 8.310 nan 0.000 0.467 304 A N -0.253 122.486 122.820 -0.135 0.000 1.968 304 A HA 0.068 4.397 4.320 0.015 0.000 0.217 304 A C 1.884 179.469 177.584 0.002 0.000 1.169 304 A CA 1.090 53.063 52.037 -0.106 0.000 0.638 304 A CB -0.654 18.214 19.000 -0.219 0.000 0.812 304 A HN 0.646 nan 8.150 nan 0.000 0.446 305 Y N -1.579 118.557 120.300 -0.273 0.000 2.269 305 Y HA 0.268 4.827 4.550 0.015 0.000 0.294 305 Y C 0.482 175.854 175.900 -0.880 0.000 1.120 305 Y CA -0.542 57.164 58.100 -0.658 0.000 1.159 305 Y CB -0.485 37.293 38.460 -1.137 0.000 1.024 305 Y HN 0.240 nan 8.280 nan 0.000 0.532 306 F N -1.207 118.897 119.950 0.257 0.000 2.631 306 F HA 0.498 5.034 4.527 0.014 0.000 0.328 306 F C 0.590 176.553 175.800 0.273 0.000 1.067 306 F CA -1.346 56.812 58.000 0.264 0.000 0.969 306 F CB 1.031 40.209 39.000 0.297 0.000 1.332 306 F HN -0.364 nan 8.300 nan 0.000 0.490 307 T N -2.643 112.136 114.554 0.374 0.000 2.910 307 T HA 0.490 4.848 4.350 0.015 0.000 0.279 307 T C -0.616 174.069 174.700 -0.025 0.000 0.989 307 T CA -0.902 61.292 62.100 0.157 0.000 0.968 307 T CB 1.270 70.194 68.868 0.093 0.000 1.135 307 T HN 0.557 nan 8.240 nan 0.000 0.562 308 E N 0.038 120.100 120.200 -0.230 0.000 2.174 308 E HA 0.492 4.851 4.350 0.015 0.000 0.282 308 E C 0.307 176.732 176.600 -0.291 0.000 0.992 308 E CA -0.858 55.240 56.400 -0.503 0.000 0.803 308 E CB 1.393 30.772 29.700 -0.535 0.000 1.090 308 E HN 0.819 nan 8.360 nan 0.000 0.396 309 G N 1.537 110.112 108.800 -0.375 0.000 2.547 309 G HA2 0.422 4.391 3.960 0.015 0.000 0.291 309 G HA3 0.422 4.391 3.960 0.015 0.000 0.291 309 G C -0.255 174.642 174.900 -0.004 0.000 1.211 309 G CA -0.305 44.732 45.100 -0.106 0.000 0.950 309 G HN 0.468 nan 8.290 nan 0.000 0.504 310 T N -3.131 111.617 114.554 0.323 0.000 2.907 310 T HA 0.598 4.957 4.350 0.015 0.000 0.292 310 T C -1.552 173.468 174.700 0.533 0.000 1.043 310 T CA -0.735 61.595 62.100 0.383 0.000 1.003 310 T CB 2.049 71.011 68.868 0.158 0.000 1.084 310 T HN 0.540 nan 8.240 nan 0.000 0.483 311 Y N 0.624 121.070 120.300 0.243 0.000 2.354 311 Y HA 0.565 5.124 4.550 0.015 0.000 0.330 311 Y C 0.557 176.433 175.900 -0.040 0.000 1.011 311 Y CA 0.601 58.742 58.100 0.067 0.000 1.099 311 Y CB 1.141 39.533 38.460 -0.113 0.000 1.179 311 Y HN 1.457 nan 8.280 nan 0.000 0.442 312 G N 3.021 111.350 108.800 -0.785 0.000 2.498 312 G HA2 0.228 4.196 3.960 0.015 0.000 0.245 312 G HA3 0.228 4.196 3.960 0.015 0.000 0.245 312 G C -0.697 173.887 174.900 -0.526 0.000 1.204 312 G CA -0.054 44.552 45.100 -0.824 0.000 0.933 312 G HN 1.893 nan 8.290 nan 0.000 0.574 313 S N -1.979 113.520 115.700 -0.335 0.000 2.614 313 S HA 0.732 5.210 4.470 0.015 0.000 0.280 313 S C 1.116 175.441 174.600 -0.459 0.000 1.111 313 S CA 0.564 58.553 58.200 -0.352 0.000 0.847 313 S CB 1.151 64.138 63.200 -0.354 0.000 1.079 313 S HN 3.186 nan 8.310 nan 0.000 0.452 314 G N 2.613 111.196 108.800 -0.362 0.000 2.557 314 G HA2 -0.330 3.639 3.960 0.015 0.000 0.292 314 G HA3 -0.330 3.639 3.960 0.015 0.000 0.292 314 G C 1.238 175.901 174.900 -0.395 0.000 1.162 314 G CA 1.650 46.512 45.100 -0.397 0.000 0.964 314 G HN 2.249 nan 8.290 nan 0.000 0.541 315 S N 0.275 115.631 115.700 -0.573 0.000 2.317 315 S HA 0.030 4.509 4.470 0.015 0.000 0.212 315 S C 1.929 176.417 174.600 -0.186 0.000 1.030 315 S CA 2.102 60.093 58.200 -0.347 0.000 0.970 315 S CB -0.838 62.180 63.200 -0.303 0.000 0.928 315 S HN 1.737 nan 8.310 nan 0.000 0.451 316 W N 2.916 124.224 121.300 0.013 0.000 3.435 316 W HA 0.694 5.363 4.660 0.014 0.000 0.303 316 W C 0.189 176.735 176.519 0.044 0.000 1.297 316 W CA -1.147 56.220 57.345 0.036 0.000 1.638 316 W CB -1.282 28.206 29.460 0.047 0.000 1.015 316 W HN 0.383 nan 8.180 nan 0.000 0.760 317 A N 1.573 124.424 122.820 0.052 0.000 2.276 317 A HA 0.474 4.802 4.320 0.015 0.000 0.300 317 A C -0.100 177.570 177.584 0.142 0.000 1.235 317 A CA -0.610 51.465 52.037 0.064 0.000 0.867 317 A CB 0.303 19.252 19.000 -0.085 0.000 1.137 317 A HN 0.471 nan 8.150 nan 0.000 0.527 318 Q N 1.068 121.017 119.800 0.248 0.000 2.257 318 Q HA 0.485 4.834 4.340 0.015 0.000 0.255 318 Q C -0.730 175.516 176.000 0.409 0.000 0.920 318 Q CA -0.094 55.892 55.803 0.305 0.000 0.927 318 Q CB 1.673 30.598 28.738 0.312 0.000 1.229 318 Q HN 0.617 nan 8.270 nan 0.000 0.433 319 T N 2.176 116.889 114.554 0.266 0.000 3.060 319 T HA 0.583 4.942 4.350 0.015 0.000 0.367 319 T C -0.282 174.355 174.700 -0.104 0.000 1.229 319 T CA -0.543 61.612 62.100 0.091 0.000 1.104 319 T CB 0.692 69.569 68.868 0.015 0.000 1.083 319 T HN 0.767 nan 8.240 nan 0.000 0.524 320 G N 1.021 109.495 108.800 -0.544 0.000 3.183 320 G HA2 0.544 4.513 3.960 0.015 0.000 0.247 320 G HA3 0.544 4.513 3.960 0.015 0.000 0.247 320 G C -1.690 172.512 174.900 -1.163 0.000 1.211 320 G CA -0.633 44.075 45.100 -0.655 0.000 0.835 320 G HN 0.443 nan 8.290 nan 0.000 0.604 321 Y N 1.026 121.030 120.300 -0.493 0.000 2.700 321 Y HA 0.485 5.044 4.550 0.016 0.000 0.333 321 Y C -0.530 175.138 175.900 -0.387 0.000 1.036 321 Y CA -0.476 57.445 58.100 -0.299 0.000 1.287 321 Y CB 0.263 38.826 38.460 0.172 0.000 1.132 321 Y HN 0.162 nan 8.280 nan 0.000 0.510 322 F N 5.605 125.495 119.950 -0.100 0.000 2.388 322 F HA 0.488 5.023 4.527 0.014 0.000 0.358 322 F C -2.278 173.429 175.800 -0.156 0.000 1.122 322 F CA -2.470 55.402 58.000 -0.214 0.000 1.056 322 F CB 1.315 40.293 39.000 -0.036 0.000 1.155 322 F HN 0.239 nan 8.300 nan 0.000 0.461 323 P HA 0.369 nan 4.420 nan 0.000 0.285 323 P C -1.052 176.397 177.300 0.248 0.000 1.280 323 P CA -0.519 62.563 63.100 -0.031 0.000 0.862 323 P CB 2.769 34.367 31.700 -0.170 0.000 1.153 324 V N 0.758 120.805 119.914 0.221 0.000 2.547 324 V HA 0.512 4.641 4.120 0.015 0.000 0.299 324 V C 0.795 176.984 176.094 0.157 0.000 1.040 324 V CA -0.795 61.693 62.300 0.314 0.000 0.913 324 V CB 1.145 33.051 31.823 0.138 0.000 0.992 324 V HN 0.778 nan 8.190 nan 0.000 0.449 325 A N 7.147 129.952 122.820 -0.025 0.000 2.406 325 A HA 0.585 4.914 4.320 0.015 0.000 0.243 325 A C -2.136 175.307 177.584 -0.235 0.000 1.082 325 A CA -1.049 50.668 52.037 -0.533 0.000 0.786 325 A CB -0.196 17.905 19.000 -1.498 0.000 1.029 325 A HN 0.663 nan 8.150 nan 0.000 0.495 326 P HA 0.130 nan 4.420 nan 0.000 0.272 326 P C -0.230 177.119 177.300 0.082 0.000 1.230 326 P CA 0.360 63.478 63.100 0.030 0.000 0.788 326 P CB 0.013 31.762 31.700 0.082 0.000 0.949 327 T N -0.652 114.046 114.554 0.239 0.000 3.473 327 T HA -0.256 4.103 4.350 0.015 0.000 0.403 327 T C 0.548 175.351 174.700 0.172 0.000 0.768 327 T CA 0.799 63.067 62.100 0.281 0.000 2.009 327 T CB -2.195 66.840 68.868 0.278 0.000 1.715 327 T HN 0.677 nan 8.240 nan 0.000 0.666 328 N N 0.429 119.232 118.700 0.171 0.000 2.353 328 N HA 0.066 4.815 4.740 0.015 0.000 0.248 328 N C 1.342 176.969 175.510 0.195 0.000 1.240 328 N CA 0.414 53.547 53.050 0.139 0.000 0.862 328 N CB 0.408 38.976 38.487 0.134 0.000 1.086 328 N HN 0.534 nan 8.380 nan 0.000 0.453 329 S N 1.840 117.656 115.700 0.193 0.000 2.497 329 S HA 0.125 4.604 4.470 0.015 0.000 0.221 329 S C 0.327 175.051 174.600 0.208 0.000 1.037 329 S CA -0.155 58.220 58.200 0.292 0.000 0.920 329 S CB 0.316 63.660 63.200 0.240 0.000 0.800 329 S HN 0.408 nan 8.310 nan 0.000 0.505 330 K N 2.580 123.060 120.400 0.133 0.000 2.219 330 K HA 0.460 4.788 4.320 0.015 0.000 0.258 330 K C 0.168 176.748 176.600 -0.033 0.000 1.008 330 K CA -0.002 56.328 56.287 0.072 0.000 0.928 330 K CB 0.660 33.219 32.500 0.098 0.000 0.983 330 K HN 0.188 nan 8.250 nan 0.000 0.484 331 S N 0.808 116.468 115.700 -0.068 0.000 2.645 331 S HA 0.119 4.597 4.470 0.015 0.000 0.266 331 S C 0.256 174.767 174.600 -0.148 0.000 1.258 331 S CA -0.642 57.467 58.200 -0.151 0.000 0.990 331 S CB 0.823 63.945 63.200 -0.131 0.000 0.967 331 S HN 0.377 nan 8.310 nan 0.000 0.556 332 K N 1.183 121.451 120.400 -0.220 0.000 2.451 332 K HA 0.145 4.473 4.320 0.015 0.000 0.280 332 K C -0.327 176.205 176.600 -0.114 0.000 1.020 332 K CA 0.195 56.360 56.287 -0.203 0.000 1.008 332 K CB 0.306 32.645 32.500 -0.268 0.000 0.917 332 K HN 0.465 nan 8.250 nan 0.000 0.478 333 S N 2.996 118.648 115.700 -0.079 0.000 2.548 333 S HA 0.281 4.760 4.470 0.015 0.000 0.286 333 S C -0.560 174.038 174.600 -0.003 0.000 1.098 333 S CA -0.685 57.504 58.200 -0.019 0.000 0.930 333 S CB 1.437 64.652 63.200 0.026 0.000 1.070 333 S HN 0.740 nan 8.310 nan 0.000 0.480 334 E N 1.475 121.701 120.200 0.043 0.000 2.758 334 E HA 0.133 4.491 4.350 0.015 0.000 0.215 334 E C 0.095 176.820 176.600 0.208 0.000 0.985 334 E CA -0.160 56.292 56.400 0.087 0.000 1.102 334 E CB 0.983 30.710 29.700 0.045 0.000 1.042 334 E HN 0.795 nan 8.360 nan 0.000 0.480 335 T N -1.301 113.361 114.554 0.179 0.000 2.726 335 T HA 0.027 4.386 4.350 0.015 0.000 0.294 335 T C 1.518 176.284 174.700 0.109 0.000 1.013 335 T CA -0.019 62.169 62.100 0.147 0.000 0.996 335 T CB 1.481 70.444 68.868 0.159 0.000 1.016 335 T HN 0.007 nan 8.240 nan 0.000 0.529 336 S N -0.694 114.874 115.700 -0.219 0.000 2.607 336 S HA 0.015 4.494 4.470 0.015 0.000 0.224 336 S C 0.896 175.132 174.600 -0.608 0.000 0.969 336 S CA -0.065 57.745 58.200 -0.650 0.000 0.927 336 S CB -0.837 61.873 63.200 -0.816 0.000 0.772 336 S HN 0.783 nan 8.310 nan 0.000 0.533 337 Y N 2.288 122.526 120.300 -0.103 0.000 2.467 337 Y HA 0.345 4.904 4.550 0.014 0.000 0.250 337 Y C 1.500 177.575 175.900 0.292 0.000 1.155 337 Y CA -0.283 57.727 58.100 -0.150 0.000 1.249 337 Y CB 0.281 38.605 38.460 -0.227 0.000 1.146 337 Y HN 0.406 nan 8.280 nan 0.000 0.524 338 S N -0.057 115.875 115.700 0.386 0.000 2.671 338 S HA 0.511 4.989 4.470 0.015 0.000 0.272 338 S C 1.483 176.124 174.600 0.069 0.000 1.174 338 S CA -0.217 58.158 58.200 0.292 0.000 1.004 338 S CB 1.384 64.680 63.200 0.161 0.000 1.077 338 S HN 0.193 nan 8.310 nan 0.000 0.553 339 A N -0.056 122.516 122.820 -0.414 0.000 2.168 339 A HA 0.066 4.395 4.320 0.015 0.000 0.215 339 A C 2.020 179.425 177.584 -0.298 0.000 1.152 339 A CA 1.134 52.716 52.037 -0.759 0.000 0.716 339 A CB -0.826 17.785 19.000 -0.648 0.000 0.794 339 A HN 0.910 nan 8.150 nan 0.000 0.465 340 K N -0.988 119.305 120.400 -0.179 0.000 2.211 340 K HA -0.123 4.206 4.320 0.015 0.000 0.204 340 K C 0.000 176.273 176.600 -0.545 0.000 1.047 340 K CA 1.349 57.436 56.287 -0.332 0.000 0.935 340 K CB -0.210 32.075 32.500 -0.358 0.000 0.728 340 K HN 0.454 nan 8.250 nan 0.000 0.452 341 F N 0.331 120.283 119.950 0.003 0.000 2.772 341 F HA 0.358 4.893 4.527 0.014 0.000 0.302 341 F C 0.523 176.418 175.800 0.159 0.000 1.136 341 F CA -0.698 57.344 58.000 0.071 0.000 1.322 341 F CB 0.381 39.429 39.000 0.081 0.000 0.967 341 F HN -0.036 nan 8.300 nan 0.000 0.513 342 A N -0.350 122.573 122.820 0.173 0.000 2.249 342 A HA 0.569 4.898 4.320 0.015 0.000 0.281 342 A C 0.676 178.333 177.584 0.122 0.000 1.127 342 A CA -0.429 51.750 52.037 0.237 0.000 0.833 342 A CB 0.066 19.098 19.000 0.054 0.000 1.140 342 A HN 0.137 nan 8.150 nan 0.000 0.502 343 S N 0.098 115.852 115.700 0.091 0.000 2.560 343 S HA 0.311 4.790 4.470 0.015 0.000 0.284 343 S C 0.171 174.861 174.600 0.151 0.000 1.327 343 S CA -0.006 58.241 58.200 0.079 0.000 1.055 343 S CB 0.103 63.356 63.200 0.087 0.000 0.868 343 S HN 0.557 nan 8.310 nan 0.000 0.506 344 R N 2.370 122.997 120.500 0.211 0.000 2.778 344 R HA 0.478 4.827 4.340 0.015 0.000 0.277 344 R C -2.885 173.674 176.300 0.432 0.000 0.977 344 R CA -2.434 53.818 56.100 0.254 0.000 0.950 344 R CB 0.839 31.213 30.300 0.123 0.000 1.165 344 R HN 0.370 nan 8.270 nan 0.000 0.474 345 P HA 0.038 nan 4.420 nan 0.000 0.271 345 P C -0.940 176.462 177.300 0.170 0.000 1.216 345 P CA -0.095 63.236 63.100 0.385 0.000 0.771 345 P CB 0.721 32.693 31.700 0.454 0.000 0.864 346 K N 1.714 122.166 120.400 0.086 0.000 2.412 346 K HA 0.372 4.701 4.320 0.015 0.000 0.284 346 K C -0.104 176.525 176.600 0.049 0.000 1.046 346 K CA -0.026 56.302 56.287 0.069 0.000 0.999 346 K CB 0.439 32.974 32.500 0.059 0.000 0.941 346 K HN 0.290 nan 8.250 nan 0.000 0.474 347 V N 2.835 122.769 119.914 0.032 0.000 3.108 347 V HA 0.253 4.382 4.120 0.015 0.000 0.287 347 V C -2.082 174.007 176.094 -0.008 0.000 1.436 347 V CA -0.682 61.624 62.300 0.009 0.000 1.001 347 V CB 2.346 34.169 31.823 -0.001 0.000 1.141 347 V HN 0.997 nan 8.190 nan 0.000 0.443 348 D N 2.109 122.497 120.400 -0.019 0.000 2.652 348 D HA 0.432 5.080 4.640 0.015 0.000 0.285 348 D C 1.020 177.297 176.300 -0.039 0.000 1.173 348 D CA 0.181 54.165 54.000 -0.027 0.000 0.981 348 D CB 1.399 42.188 40.800 -0.019 0.000 1.440 348 D HN 0.780 nan 8.370 nan 0.000 0.485 349 S N -0.018 115.658 115.700 -0.040 0.000 2.407 349 S HA -0.312 4.167 4.470 0.015 0.000 0.235 349 S C 1.127 175.696 174.600 -0.051 0.000 1.036 349 S CA 1.649 59.822 58.200 -0.045 0.000 1.013 349 S CB -0.745 62.432 63.200 -0.038 0.000 0.820 349 S HN 0.495 nan 8.310 nan 0.000 0.476 350 N N 1.216 119.887 118.700 -0.047 0.000 2.424 350 N HA 0.244 4.993 4.740 0.015 0.000 0.178 350 N C -0.110 175.357 175.510 -0.071 0.000 1.060 350 N CA 0.321 53.337 53.050 -0.057 0.000 0.901 350 N CB -0.024 38.436 38.487 -0.045 0.000 0.979 350 N HN 0.325 nan 8.380 nan 0.000 0.451 351 S N 2.145 117.808 115.700 -0.062 0.000 2.558 351 S HA 0.053 4.531 4.470 0.015 0.000 0.291 351 S C -2.197 172.321 174.600 -0.136 0.000 1.306 351 S CA -0.490 57.668 58.200 -0.070 0.000 1.056 351 S CB 0.590 63.764 63.200 -0.043 0.000 0.836 351 S HN 0.235 nan 8.310 nan 0.000 0.504 352 P HA 0.510 nan 4.420 nan 0.000 0.287 352 P C -1.140 175.882 177.300 -0.462 0.000 1.296 352 P CA -0.757 62.111 63.100 -0.387 0.000 0.811 352 P CB 0.886 32.249 31.700 -0.563 0.000 1.211 353 L N 0.456 121.388 121.223 -0.485 0.000 2.362 353 L HA 0.435 4.784 4.340 0.015 0.000 0.275 353 L C -0.479 176.145 176.870 -0.409 0.000 0.998 353 L CA -0.910 53.748 54.840 -0.303 0.000 0.820 353 L CB 1.286 43.289 42.059 -0.092 0.000 1.270 353 L HN 0.330 nan 8.230 nan 0.000 0.415 354 Y N 1.100 121.407 120.300 0.011 0.000 2.334 354 Y HA 0.185 4.744 4.550 0.016 0.000 0.328 354 Y C 0.068 176.130 175.900 0.270 0.000 1.130 354 Y CA -0.244 57.887 58.100 0.051 0.000 1.163 354 Y CB 1.366 39.837 38.460 0.018 0.000 1.207 354 Y HN 0.556 nan 8.280 nan 0.000 0.471 355 W N 1.049 122.444 121.300 0.159 0.000 2.644 355 W HA 0.219 4.887 4.660 0.014 0.000 0.279 355 W C -0.497 176.166 176.519 0.240 0.000 1.164 355 W CA -0.175 57.264 57.345 0.158 0.000 1.457 355 W CB 0.145 29.678 29.460 0.122 0.000 1.087 355 W HN 0.290 nan 8.180 nan 0.000 0.573 356 F N 0.772 120.934 119.950 0.353 0.000 2.651 356 F HA 0.418 4.953 4.527 0.014 0.000 0.329 356 F C -0.269 175.641 175.800 0.183 0.000 1.186 356 F CA -1.371 56.769 58.000 0.234 0.000 1.046 356 F CB 0.624 39.755 39.000 0.218 0.000 1.296 356 F HN -0.391 nan 8.300 nan 0.000 0.497 357 R N 3.046 123.698 120.500 0.253 0.000 2.828 357 R HA 0.754 5.103 4.340 0.015 0.000 0.264 357 R C 0.707 177.176 176.300 0.282 0.000 1.022 357 R CA -0.346 55.895 56.100 0.234 0.000 1.021 357 R CB 1.545 31.873 30.300 0.047 0.000 1.163 357 R HN 0.708 nan 8.270 nan 0.000 0.494 358 A N 0.981 123.943 122.820 0.237 0.000 1.940 358 A HA -0.231 4.098 4.320 0.015 0.000 0.219 358 A C 2.068 179.812 177.584 0.267 0.000 1.176 358 A CA 2.300 54.484 52.037 0.246 0.000 0.631 358 A CB -0.802 18.336 19.000 0.230 0.000 0.814 358 A HN 0.846 nan 8.150 nan 0.000 0.446 359 S N -0.112 115.702 115.700 0.191 0.000 2.370 359 S HA -0.277 4.202 4.470 0.015 0.000 0.226 359 S C 1.868 176.566 174.600 0.164 0.000 1.033 359 S CA 1.547 59.830 58.200 0.138 0.000 1.011 359 S CB -0.540 62.748 63.200 0.147 0.000 0.852 359 S HN 0.739 nan 8.310 nan 0.000 0.457 360 E N 1.225 121.521 120.200 0.161 0.000 2.077 360 E HA -0.158 4.201 4.350 0.015 0.000 0.193 360 E C 1.886 178.584 176.600 0.164 0.000 0.989 360 E CA 1.666 58.143 56.400 0.127 0.000 0.800 360 E CB -0.502 29.005 29.700 -0.322 0.000 0.746 360 E HN 0.624 nan 8.360 nan 0.000 0.452 361 T N 0.118 114.798 114.554 0.209 0.000 2.624 361 T HA -0.228 4.131 4.350 0.015 0.000 0.268 361 T C 1.476 176.117 174.700 -0.098 0.000 1.041 361 T CA 1.891 64.053 62.100 0.103 0.000 1.159 361 T CB -0.625 68.215 68.868 -0.046 0.000 0.863 361 T HN 0.338 nan 8.240 nan 0.000 0.434 362 Y N 0.003 120.278 120.300 -0.040 0.000 2.224 362 Y HA -0.060 4.499 4.550 0.014 0.000 0.289 362 Y C 2.136 177.976 175.900 -0.100 0.000 1.146 362 Y CA 0.942 58.969 58.100 -0.122 0.000 1.182 362 Y CB -0.523 37.786 38.460 -0.252 0.000 0.983 362 Y HN 0.166 nan 8.280 nan 0.000 0.524 363 F N -0.802 119.285 119.950 0.227 0.000 2.259 363 F HA -0.147 4.388 4.527 0.012 0.000 0.298 363 F C 2.027 177.908 175.800 0.135 0.000 1.088 363 F CA 0.916 59.035 58.000 0.199 0.000 1.358 363 F CB -0.943 38.163 39.000 0.176 0.000 1.040 363 F HN -0.006 nan 8.300 nan 0.000 0.505 364 L N -0.278 121.086 121.223 0.235 0.000 2.027 364 L HA -0.214 4.135 4.340 0.015 0.000 0.206 364 L C 2.378 179.254 176.870 0.011 0.000 1.074 364 L CA 1.411 56.328 54.840 0.129 0.000 0.745 364 L CB -0.628 41.501 42.059 0.116 0.000 0.898 364 L HN 0.037 nan 8.230 nan 0.000 0.433 365 K N 0.045 120.363 120.400 -0.138 0.000 2.097 365 K HA -0.142 4.186 4.320 0.015 0.000 0.206 365 K C 2.229 178.622 176.600 -0.346 0.000 1.049 365 K CA 1.255 57.281 56.287 -0.436 0.000 0.933 365 K CB -0.236 31.696 32.500 -0.946 0.000 0.717 365 K HN 0.287 nan 8.250 nan 0.000 0.442 366 A N 1.588 124.391 122.820 -0.028 0.000 1.877 366 A HA -0.250 4.079 4.320 0.015 0.000 0.216 366 A C 2.073 179.793 177.584 0.228 0.000 1.186 366 A CA 1.807 53.990 52.037 0.243 0.000 0.620 366 A CB -0.461 18.805 19.000 0.444 0.000 0.822 366 A HN 0.413 nan 8.150 nan 0.000 0.443 367 E N -0.327 120.004 120.200 0.218 0.000 2.106 367 E HA -0.055 4.304 4.350 0.015 0.000 0.192 367 E C 2.087 178.766 176.600 0.131 0.000 0.984 367 E CA 0.918 57.461 56.400 0.239 0.000 0.806 367 E CB -0.245 29.590 29.700 0.225 0.000 0.750 367 E HN 0.537 nan 8.360 nan 0.000 0.458 368 A N 1.283 124.106 122.820 0.005 0.000 1.858 368 A HA -0.095 4.234 4.320 0.015 0.000 0.216 368 A C 2.439 180.007 177.584 -0.027 0.000 1.190 368 A CA 1.794 53.786 52.037 -0.075 0.000 0.617 368 A CB -0.927 18.003 19.000 -0.118 0.000 0.827 368 A HN 0.408 nan 8.150 nan 0.000 0.443 369 A N -0.736 122.078 122.820 -0.010 0.000 1.933 369 A HA -0.064 4.265 4.320 0.015 0.000 0.218 369 A C 2.056 179.685 177.584 0.075 0.000 1.175 369 A CA 1.723 53.804 52.037 0.074 0.000 0.628 369 A CB -0.572 18.568 19.000 0.232 0.000 0.814 369 A HN 0.686 nan 8.150 nan 0.000 0.444 370 L N -2.243 119.033 121.223 0.088 0.000 2.362 370 L HA -0.005 4.344 4.340 0.015 0.000 0.219 370 L C 0.779 177.473 176.870 -0.293 0.000 1.134 370 L CA 1.476 56.303 54.840 -0.021 0.000 0.807 370 L CB -0.421 41.674 42.059 0.059 0.000 0.927 370 L HN 0.465 nan 8.230 nan 0.000 0.447 371 Y N -1.388 118.857 120.300 -0.091 0.000 2.716 371 Y HA 0.270 4.831 4.550 0.018 0.000 0.260 371 Y C 1.059 176.885 175.900 -0.123 0.000 1.141 371 Y CA -0.637 57.370 58.100 -0.154 0.000 1.168 371 Y CB -0.189 38.014 38.460 -0.429 0.000 1.189 371 Y HN 0.155 nan 8.280 nan 0.000 0.549 372 N N 0.122 118.830 118.700 0.013 0.000 2.714 372 N HA -0.224 4.525 4.740 0.015 0.000 0.250 372 N C 0.407 175.920 175.510 0.004 0.000 1.117 372 N CA 0.748 53.806 53.050 0.014 0.000 0.719 372 N CB -1.127 37.372 38.487 0.020 0.000 1.081 372 N HN 0.501 nan 8.380 nan 0.000 0.557 373 L N -0.810 120.401 121.223 -0.019 0.000 2.270 373 L HA 0.202 4.551 4.340 0.015 0.000 0.210 373 L C 1.297 178.153 176.870 -0.022 0.000 1.104 373 L CA 0.816 55.636 54.840 -0.033 0.000 0.804 373 L CB -0.141 41.872 42.059 -0.076 0.000 0.937 373 L HN 0.387 nan 8.230 nan 0.000 0.450 374 I N -4.754 115.805 120.570 -0.018 0.000 3.095 374 I HA 0.692 4.871 4.170 0.015 0.000 0.310 374 I C -0.048 176.096 176.117 0.045 0.000 1.196 374 I CA -0.978 60.320 61.300 -0.003 0.000 0.985 374 I CB 1.604 39.573 38.000 -0.052 0.000 1.250 374 I HN -0.176 nan 8.210 nan 0.000 0.446 375 G N 0.459 109.305 108.800 0.078 0.000 2.535 375 G HA2 0.700 4.669 3.960 0.015 0.000 0.303 375 G HA3 0.700 4.669 3.960 0.015 0.000 0.303 375 G C -0.075 174.951 174.900 0.211 0.000 1.237 375 G CA -0.484 44.680 45.100 0.106 0.000 0.986 375 G HN 1.705 nan 8.290 nan 0.000 0.494 376 G N -0.941 107.949 108.800 0.150 0.000 2.617 376 G HA2 0.172 4.140 3.960 0.015 0.000 0.686 376 G HA3 0.172 4.140 3.960 0.015 0.000 0.686 376 G C -0.925 174.022 174.900 0.078 0.000 1.214 376 G CA -0.156 45.012 45.100 0.113 0.000 0.796 376 G HN 0.807 nan 8.290 nan 0.000 0.654 377 D N 1.556 121.899 120.400 -0.095 0.000 2.371 377 D HA 0.411 5.060 4.640 0.015 0.000 0.256 377 D C -0.599 175.648 176.300 -0.088 0.000 1.193 377 D CA -1.857 52.085 54.000 -0.096 0.000 0.881 377 D CB 1.411 42.107 40.800 -0.174 0.000 1.143 377 D HN 0.023 nan 8.370 nan 0.000 0.473 378 P HA -0.191 nan 4.420 nan 0.000 0.216 378 P C 1.208 178.311 177.300 -0.328 0.000 1.150 378 P CA 1.375 64.531 63.100 0.092 0.000 0.843 378 P CB 0.220 32.058 31.700 0.230 0.000 0.787 379 K N -0.363 119.550 120.400 -0.811 0.000 2.097 379 K HA -0.156 4.173 4.320 0.015 0.000 0.206 379 K C 1.997 178.258 176.600 -0.565 0.000 1.049 379 K CA 2.114 57.608 56.287 -1.322 0.000 0.933 379 K CB -0.580 31.079 32.500 -1.401 0.000 0.717 379 K HN 0.213 nan 8.250 nan 0.000 0.442 380 T N -1.312 112.977 114.554 -0.442 0.000 2.777 380 T HA -0.123 4.236 4.350 0.015 0.000 0.266 380 T C 1.771 176.271 174.700 -0.332 0.000 1.040 380 T CA 1.031 62.887 62.100 -0.407 0.000 1.141 380 T CB -0.459 68.107 68.868 -0.503 0.000 0.868 380 T HN 0.131 nan 8.240 nan 0.000 0.444 381 F N 0.540 120.443 119.950 -0.078 0.000 2.171 381 F HA 0.110 4.646 4.527 0.016 0.000 0.300 381 F C 2.368 178.146 175.800 -0.036 0.000 1.090 381 F CA 0.324 58.333 58.000 0.016 0.000 1.293 381 F CB -1.187 37.862 39.000 0.081 0.000 1.013 381 F HN 0.178 nan 8.300 nan 0.000 0.486 382 Y N 1.381 121.698 120.300 0.030 0.000 2.036 382 Y HA -0.276 4.284 4.550 0.016 0.000 0.273 382 Y C 2.347 178.238 175.900 -0.015 0.000 1.135 382 Y CA 2.107 60.256 58.100 0.081 0.000 1.106 382 Y CB -0.845 37.611 38.460 -0.008 0.000 0.976 382 Y HN 0.118 nan 8.280 nan 0.000 0.483 383 E N -0.541 119.564 120.200 -0.159 0.000 2.070 383 E HA -0.348 4.011 4.350 0.015 0.000 0.197 383 E C 2.189 178.576 176.600 -0.355 0.000 1.004 383 E CA 1.517 57.752 56.400 -0.275 0.000 0.805 383 E CB -0.272 29.334 29.700 -0.158 0.000 0.744 383 E HN 0.463 nan 8.360 nan 0.000 0.451 384 Q N 0.545 120.133 119.800 -0.352 0.000 2.124 384 Q HA -0.111 4.238 4.340 0.015 0.000 0.202 384 Q C 2.017 177.620 176.000 -0.661 0.000 0.977 384 Q CA 1.919 57.423 55.803 -0.499 0.000 0.850 384 Q CB -0.677 27.732 28.738 -0.548 0.000 0.901 384 Q HN 0.270 nan 8.270 nan 0.000 0.429 385 G N 0.609 109.020 108.800 -0.649 0.000 2.440 385 G HA2 -0.220 3.748 3.960 0.015 0.000 0.218 385 G HA3 -0.220 3.748 3.960 0.015 0.000 0.218 385 G C 1.467 175.995 174.900 -0.620 0.000 1.154 385 G CA 0.995 45.539 45.100 -0.926 0.000 0.767 385 G HN 0.432 nan 8.290 nan 0.000 0.552 386 I N 0.677 120.999 120.570 -0.413 0.000 2.226 386 I HA -0.207 3.971 4.170 0.015 0.000 0.245 386 I C 2.643 178.520 176.117 -0.400 0.000 1.100 386 I CA 1.100 62.254 61.300 -0.243 0.000 1.374 386 I CB -0.369 37.432 38.000 -0.330 0.000 1.057 386 I HN 0.259 nan 8.210 nan 0.000 0.413 387 N N 1.522 119.954 118.700 -0.448 0.000 2.061 387 N HA -0.216 4.533 4.740 0.015 0.000 0.193 387 N C 1.977 177.355 175.510 -0.220 0.000 1.030 387 N CA 1.467 54.283 53.050 -0.389 0.000 0.856 387 N CB 0.136 38.420 38.487 -0.337 0.000 1.023 387 N HN 0.169 nan 8.380 nan 0.000 0.424 388 I N 0.807 121.232 120.570 -0.242 0.000 2.226 388 I HA -0.186 3.992 4.170 0.015 0.000 0.245 388 I C 2.658 178.769 176.117 -0.009 0.000 1.100 388 I CA 0.852 62.074 61.300 -0.130 0.000 1.374 388 I CB -1.538 36.367 38.000 -0.159 0.000 1.057 388 I HN 0.198 nan 8.210 nan 0.000 0.413 389 S N 0.781 116.499 115.700 0.029 0.000 2.383 389 S HA -0.180 4.299 4.470 0.015 0.000 0.229 389 S C 2.037 176.764 174.600 0.211 0.000 1.030 389 S CA 1.315 59.604 58.200 0.149 0.000 1.002 389 S CB -0.235 63.119 63.200 0.257 0.000 0.829 389 S HN 0.252 nan 8.310 nan 0.000 0.467 390 F N 1.844 121.726 119.950 -0.113 0.000 2.146 390 F HA 0.061 4.597 4.527 0.016 0.000 0.298 390 F C 2.673 178.416 175.800 -0.095 0.000 1.096 390 F CA 1.028 58.948 58.000 -0.134 0.000 1.275 390 F CB -1.080 37.823 39.000 -0.161 0.000 1.008 390 F HN 0.315 nan 8.300 nan 0.000 0.480 391 Q N -0.089 119.786 119.800 0.125 0.000 2.170 391 Q HA -0.209 4.140 4.340 0.015 0.000 0.203 391 Q C 1.951 177.969 176.000 0.030 0.000 0.976 391 Q CA 1.715 57.547 55.803 0.049 0.000 0.858 391 Q CB -0.290 28.457 28.738 0.016 0.000 0.907 391 Q HN 0.538 nan 8.270 nan 0.000 0.433 392 E N 0.157 120.376 120.200 0.032 0.000 2.152 392 E HA -0.136 4.222 4.350 0.015 0.000 0.192 392 E C 1.686 178.289 176.600 0.004 0.000 0.983 392 E CA 0.569 56.977 56.400 0.013 0.000 0.818 392 E CB 0.161 29.855 29.700 -0.010 0.000 0.758 392 E HN 0.250 nan 8.360 nan 0.000 0.467 393 Q N -0.474 119.318 119.800 -0.013 0.000 2.360 393 Q HA 0.084 4.433 4.340 0.015 0.000 0.202 393 Q C 1.069 177.024 176.000 -0.076 0.000 0.915 393 Q CA 0.671 56.443 55.803 -0.050 0.000 0.943 393 Q CB 0.908 29.549 28.738 -0.162 0.000 1.064 393 Q HN 0.405 nan 8.270 nan 0.000 0.511 394 G N 1.008 109.781 108.800 -0.045 0.000 2.179 394 G HA2 -0.272 3.697 3.960 0.015 0.000 0.257 394 G HA3 -0.272 3.697 3.960 0.015 0.000 0.257 394 G C 0.409 175.266 174.900 -0.071 0.000 1.010 394 G CA 0.625 45.702 45.100 -0.039 0.000 0.736 394 G HN 0.372 nan 8.290 nan 0.000 0.513 395 V N -3.342 116.497 119.914 -0.126 0.000 3.284 395 V HA 1.029 5.158 4.120 0.015 0.000 0.309 395 V C 0.357 176.426 176.094 -0.041 0.000 1.190 395 V CA 0.390 62.587 62.300 -0.171 0.000 1.038 395 V CB 1.737 33.317 31.823 -0.406 0.000 1.198 395 V HN 1.871 nan 8.190 nan 0.000 0.465 396 S N -1.912 113.791 115.700 0.005 0.000 2.727 396 S HA 0.770 5.249 4.470 0.015 0.000 0.278 396 S C 0.344 175.087 174.600 0.239 0.000 1.186 396 S CA 0.268 58.585 58.200 0.195 0.000 0.836 396 S CB 0.808 64.061 63.200 0.089 0.000 1.186 396 S HN 2.903 nan 8.310 nan 0.000 0.499 397 G N -0.411 108.506 108.800 0.195 0.000 2.167 397 G HA2 -0.162 3.807 3.960 0.015 0.000 0.194 397 G HA3 -0.162 3.807 3.960 0.015 0.000 0.194 397 G C 0.630 175.636 174.900 0.176 0.000 1.027 397 G CA 0.388 45.587 45.100 0.165 0.000 0.717 397 G HN 1.577 nan 8.290 nan 0.000 0.501 398 V N 0.597 120.518 119.914 0.012 0.000 2.252 398 V HA -0.019 4.109 4.120 0.015 0.000 0.249 398 V C 3.049 179.099 176.094 -0.072 0.000 1.056 398 V CA 3.466 65.609 62.300 -0.262 0.000 1.022 398 V CB -0.698 30.866 31.823 -0.430 0.000 0.641 398 V HN 1.553 nan 8.190 nan 0.000 0.445 399 A N -0.921 121.872 122.820 -0.046 0.000 1.948 399 A HA -0.253 4.075 4.320 0.015 0.000 0.220 399 A C 2.316 179.913 177.584 0.022 0.000 1.177 399 A CA 2.905 54.931 52.037 -0.019 0.000 0.636 399 A CB -1.208 17.780 19.000 -0.020 0.000 0.815 399 A HN 0.634 nan 8.150 nan 0.000 0.449 400 T N -2.128 112.462 114.554 0.060 0.000 2.812 400 T HA -0.101 4.258 4.350 0.015 0.000 0.264 400 T C 1.784 176.543 174.700 0.098 0.000 1.042 400 T CA 1.413 63.557 62.100 0.073 0.000 1.140 400 T CB -0.389 68.533 68.868 0.090 0.000 0.870 400 T HN 0.575 nan 8.240 nan 0.000 0.445 401 Y N 1.699 122.008 120.300 0.016 0.000 2.181 401 Y HA -0.000 4.559 4.550 0.016 0.000 0.288 401 Y C 1.915 177.792 175.900 -0.038 0.000 1.146 401 Y CA 1.126 59.241 58.100 0.025 0.000 1.164 401 Y CB -0.386 38.137 38.460 0.106 0.000 0.982 401 Y HN 0.090 nan 8.280 nan 0.000 0.515 402 L N -0.755 120.515 121.223 0.078 0.000 2.456 402 L HA -0.156 4.193 4.340 0.015 0.000 0.224 402 L C 1.978 178.829 176.870 -0.031 0.000 1.148 402 L CA 1.056 55.905 54.840 0.014 0.000 0.825 402 L CB -0.338 41.736 42.059 0.026 0.000 0.937 402 L HN 0.141 nan 8.230 nan 0.000 0.450 403 S N -0.680 114.996 115.700 -0.040 0.000 2.524 403 S HA 0.119 4.598 4.470 0.015 0.000 0.216 403 S C 1.156 175.708 174.600 -0.081 0.000 0.987 403 S CA 0.100 58.275 58.200 -0.042 0.000 0.909 403 S CB 0.139 63.329 63.200 -0.017 0.000 0.781 403 S HN 0.461 nan 8.310 nan 0.000 0.521 404 G N 1.685 110.400 108.800 -0.141 0.000 2.554 404 G HA2 0.328 4.297 3.960 0.015 0.000 0.238 404 G HA3 0.328 4.297 3.960 0.015 0.000 0.238 404 G C 0.601 175.392 174.900 -0.183 0.000 1.259 404 G CA 0.338 45.337 45.100 -0.168 0.000 0.843 404 G HN 0.357 nan 8.290 nan 0.000 0.582 405 T N -1.307 113.174 114.554 -0.122 0.000 3.144 405 T HA 0.360 4.718 4.350 0.015 0.000 0.290 405 T C 1.052 175.724 174.700 -0.047 0.000 0.966 405 T CA 0.399 62.437 62.100 -0.104 0.000 0.907 405 T CB 0.206 69.030 68.868 -0.073 0.000 1.152 405 T HN 0.843 nan 8.240 nan 0.000 0.532 406 G N 1.529 110.317 108.800 -0.020 0.000 2.614 406 G HA2 0.479 4.448 3.960 0.015 0.000 0.239 406 G HA3 0.479 4.448 3.960 0.015 0.000 0.239 406 G C -0.475 174.509 174.900 0.141 0.000 1.240 406 G CA -0.356 44.774 45.100 0.049 0.000 0.842 406 G HN 0.261 nan 8.290 nan 0.000 0.584 407 K N 1.143 121.613 120.400 0.118 0.000 2.123 407 K HA 0.460 4.789 4.320 0.015 0.000 0.248 407 K C -1.917 174.707 176.600 0.041 0.000 0.969 407 K CA -1.966 54.407 56.287 0.144 0.000 0.882 407 K CB 1.285 33.827 32.500 0.071 0.000 1.080 407 K HN 0.232 nan 8.250 nan 0.000 0.441 408 P HA -0.005 nan 4.420 nan 0.000 0.269 408 P C -0.679 176.454 177.300 -0.279 0.000 1.217 408 P CA -0.072 62.791 63.100 -0.394 0.000 0.783 408 P CB 0.351 31.672 31.700 -0.631 0.000 0.898 409 T N 1.002 115.336 114.554 -0.367 0.000 2.875 409 T HA 0.525 4.884 4.350 0.015 0.000 0.284 409 T C 0.671 175.285 174.700 -0.143 0.000 0.995 409 T CA -0.212 61.736 62.100 -0.254 0.000 1.060 409 T CB 1.187 69.825 68.868 -0.383 0.000 0.967 409 T HN 0.521 nan 8.240 nan 0.000 0.476 410 G N 0.885 109.690 108.800 0.008 0.000 2.521 410 G HA2 0.601 4.570 3.960 0.015 0.000 0.323 410 G HA3 0.601 4.570 3.960 0.015 0.000 0.323 410 G C -1.291 173.757 174.900 0.247 0.000 1.211 410 G CA -0.602 44.567 45.100 0.115 0.000 0.979 410 G HN 0.555 nan 8.290 nan 0.000 0.490 411 L N 1.496 122.875 121.223 0.260 0.000 2.313 411 L HA 0.383 4.732 4.340 0.015 0.000 0.273 411 L C 1.153 178.115 176.870 0.152 0.000 1.028 411 L CA -0.401 54.610 54.840 0.285 0.000 0.871 411 L CB 0.807 43.091 42.059 0.375 0.000 1.242 411 L HN 0.779 nan 8.230 nan 0.000 0.434 412 T N 0.087 114.712 114.554 0.119 0.000 2.771 412 T HA 0.447 4.806 4.350 0.015 0.000 0.290 412 T C 1.442 176.178 174.700 0.060 0.000 1.005 412 T CA 0.049 62.179 62.100 0.049 0.000 0.944 412 T CB 0.957 69.847 68.868 0.037 0.000 1.147 412 T HN 0.521 nan 8.240 nan 0.000 0.534 413 G N 1.036 109.850 108.800 0.024 0.000 2.739 413 G HA2 -0.213 3.756 3.960 0.015 0.000 0.216 413 G HA3 -0.213 3.756 3.960 0.015 0.000 0.216 413 G C 1.373 176.301 174.900 0.047 0.000 1.298 413 G CA 1.218 46.340 45.100 0.035 0.000 0.804 413 G HN 1.361 nan 8.290 nan 0.000 0.623 414 S N 0.622 116.330 115.700 0.014 0.000 3.305 414 S HA 0.190 4.669 4.470 0.015 0.000 0.248 414 S C 0.875 175.455 174.600 -0.033 0.000 1.288 414 S CA 0.330 58.519 58.200 -0.018 0.000 1.249 414 S CB -0.260 62.925 63.200 -0.024 0.000 1.116 414 S HN 0.419 nan 8.310 nan 0.000 0.465 415 N N -0.290 118.404 118.700 -0.009 0.000 2.149 415 N HA 0.070 4.819 4.740 0.015 0.000 0.229 415 N C -0.979 174.482 175.510 -0.082 0.000 1.284 415 N CA -0.101 52.929 53.050 -0.033 0.000 0.864 415 N CB 0.156 38.684 38.487 0.068 0.000 1.169 415 N HN 0.545 nan 8.380 nan 0.000 0.478 416 Y N 4.591 124.823 120.300 -0.113 0.000 2.477 416 Y HA 0.190 4.749 4.550 0.014 0.000 0.349 416 Y C 1.499 177.253 175.900 -0.243 0.000 0.977 416 Y CA -0.497 57.522 58.100 -0.135 0.000 1.214 416 Y CB 0.502 39.006 38.460 0.074 0.000 1.124 416 Y HN -0.037 nan 8.280 nan 0.000 0.521 417 K N 3.276 123.093 120.400 -0.972 0.000 2.426 417 K HA -0.019 4.309 4.320 0.015 0.000 0.193 417 K C -0.233 175.849 176.600 -0.863 0.000 1.028 417 K CA 0.826 56.538 56.287 -0.958 0.000 1.047 417 K CB -0.015 31.654 32.500 -1.385 0.000 0.821 417 K HN 0.657 nan 8.250 nan 0.000 0.513 418 Y N 1.519 121.314 120.300 -0.841 0.000 2.645 418 Y HA 0.296 4.855 4.550 0.014 0.000 0.307 418 Y C 0.891 176.734 175.900 -0.096 0.000 1.151 418 Y CA -0.286 57.563 58.100 -0.418 0.000 1.291 418 Y CB 0.877 39.105 38.460 -0.387 0.000 1.135 418 Y HN 0.336 nan 8.280 nan 0.000 0.523 419 G N -0.597 108.245 108.800 0.069 0.000 2.346 419 G HA2 -0.028 3.941 3.960 0.015 0.000 0.294 419 G HA3 -0.028 3.941 3.960 0.015 0.000 0.294 419 G C -1.226 173.865 174.900 0.319 0.000 1.294 419 G CA -1.178 44.062 45.100 0.233 0.000 0.962 419 G HN -0.142 nan 8.290 nan 0.000 0.508 420 T N 0.746 115.463 114.554 0.272 0.000 2.744 420 T HA 0.641 5.000 4.350 0.015 0.000 0.291 420 T C -1.016 173.869 174.700 0.308 0.000 0.957 420 T CA 0.392 62.636 62.100 0.240 0.000 1.002 420 T CB 0.682 69.628 68.868 0.130 0.000 0.919 420 T HN 1.164 nan 8.240 nan 0.000 0.468 421 Y N 3.723 124.093 120.300 0.117 0.000 2.583 421 Y HA 0.438 4.996 4.550 0.014 0.000 0.330 421 Y C -1.846 174.049 175.900 -0.008 0.000 1.185 421 Y CA -1.075 57.017 58.100 -0.013 0.000 1.107 421 Y CB 1.260 39.573 38.460 -0.246 0.000 1.344 421 Y HN 0.839 nan 8.280 nan 0.000 0.463 422 N N 2.705 120.918 118.700 -0.812 0.000 2.745 422 N HA 0.465 5.213 4.740 0.015 0.000 0.256 422 N C -2.411 172.748 175.510 -0.585 0.000 1.268 422 N CA -0.796 51.956 53.050 -0.497 0.000 0.887 422 N CB 2.114 40.492 38.487 -0.181 0.000 1.575 422 N HN 0.820 nan 8.380 nan 0.000 0.496 423 H N -0.051 118.801 119.070 -0.364 0.000 3.151 423 H HA 0.226 4.790 4.556 0.014 0.000 0.333 423 H C -1.974 173.308 175.328 -0.076 0.000 1.093 423 H CA -0.398 55.518 56.048 -0.220 0.000 1.342 423 H CB 1.883 31.535 29.762 -0.184 0.000 1.983 423 H HN 0.781 nan 8.280 nan 0.000 0.503 424 D N 4.676 124.929 120.400 -0.245 0.000 2.411 424 D HA 0.046 4.695 4.640 0.015 0.000 0.225 424 D C 0.852 177.186 176.300 0.057 0.000 1.156 424 D CA -0.417 53.542 54.000 -0.068 0.000 0.874 424 D CB 0.820 41.546 40.800 -0.123 0.000 1.034 424 D HN 0.447 nan 8.370 nan 0.000 0.502 425 L N 3.697 125.010 121.223 0.150 0.000 2.478 425 L HA -0.052 4.297 4.340 0.015 0.000 0.223 425 L C 2.051 178.945 176.870 0.040 0.000 1.140 425 L CA 1.138 56.047 54.840 0.114 0.000 0.842 425 L CB -0.321 41.692 42.059 -0.078 0.000 0.953 425 L HN 0.422 nan 8.230 nan 0.000 0.452 426 S N -1.049 114.661 115.700 0.017 0.000 2.395 426 S HA 0.020 4.498 4.470 0.015 0.000 0.225 426 S C 1.109 175.752 174.600 0.071 0.000 1.027 426 S CA -0.140 58.079 58.200 0.032 0.000 0.965 426 S CB -0.807 62.399 63.200 0.009 0.000 0.812 426 S HN 0.293 nan 8.310 nan 0.000 0.482 427 I N 3.349 123.942 120.570 0.038 0.000 3.148 427 I HA 0.030 4.209 4.170 0.015 0.000 0.317 427 I C 1.549 177.713 176.117 0.077 0.000 1.237 427 I CA 1.185 62.500 61.300 0.025 0.000 1.423 427 I CB -0.868 37.110 38.000 -0.037 0.000 1.352 427 I HN 0.583 nan 8.210 nan 0.000 0.526 428 G N 4.292 113.148 108.800 0.093 0.000 2.233 428 G HA2 -0.353 3.616 3.960 0.015 0.000 0.270 428 G HA3 -0.353 3.616 3.960 0.015 0.000 0.270 428 G C 0.092 175.186 174.900 0.324 0.000 1.011 428 G CA 0.379 45.575 45.100 0.161 0.000 0.762 428 G HN 0.784 nan 8.290 nan 0.000 0.511 429 N N -0.707 118.157 118.700 0.273 0.000 2.443 429 N HA 0.561 5.309 4.740 0.015 0.000 0.295 429 N C 0.523 176.125 175.510 0.154 0.000 1.076 429 N CA 0.045 53.269 53.050 0.291 0.000 0.919 429 N CB 1.001 39.669 38.487 0.302 0.000 1.176 429 N HN 0.140 nan 8.380 nan 0.000 0.487 430 T N 0.157 114.755 114.554 0.074 0.000 2.788 430 T HA 0.382 4.741 4.350 0.015 0.000 0.280 430 T C 0.038 174.783 174.700 0.075 0.000 0.984 430 T CA -0.468 61.629 62.100 -0.004 0.000 0.972 430 T CB 0.495 69.274 68.868 -0.149 0.000 1.039 430 T HN 0.598 nan 8.240 nan 0.000 0.530 431 S N 1.087 116.746 115.700 -0.068 0.000 2.715 431 S HA 0.553 5.032 4.470 0.015 0.000 0.307 431 S C -2.232 172.147 174.600 -0.369 0.000 1.119 431 S CA -1.315 56.771 58.200 -0.189 0.000 0.937 431 S CB 1.218 64.322 63.200 -0.159 0.000 1.150 431 S HN 0.456 nan 8.310 nan 0.000 0.521 432 P HA -0.024 nan 4.420 nan 0.000 0.218 432 P C 0.020 177.261 177.300 -0.098 0.000 1.148 432 P CA 0.967 63.830 63.100 -0.395 0.000 0.822 432 P CB 0.037 31.271 31.700 -0.777 0.000 0.784 433 K N -0.094 120.201 120.400 -0.174 0.000 2.436 433 K HA -0.103 4.226 4.320 0.015 0.000 0.282 433 K C 1.014 177.530 176.600 -0.140 0.000 1.044 433 K CA -0.209 56.024 56.287 -0.090 0.000 1.028 433 K CB -0.111 32.310 32.500 -0.131 0.000 0.919 433 K HN 0.131 nan 8.250 nan 0.000 0.474 434 W N 4.988 126.175 121.300 -0.189 0.000 2.363 434 W HA -0.188 4.473 4.660 0.003 0.000 0.296 434 W C 0.255 176.515 176.519 -0.432 0.000 1.212 434 W CA 1.407 58.567 57.345 -0.308 0.000 1.260 434 W CB 0.278 29.645 29.460 -0.154 0.000 1.131 434 W HN 0.699 nan 8.180 nan 0.000 0.530 435 D N -0.075 120.220 120.400 -0.174 0.000 2.340 435 D HA -0.052 4.597 4.640 0.015 0.000 0.220 435 D C -0.489 175.561 176.300 -0.417 0.000 1.039 435 D CA 0.797 54.694 54.000 -0.172 0.000 0.866 435 D CB -0.210 40.639 40.800 0.081 0.000 0.913 435 D HN 0.102 nan 8.370 nan 0.000 0.523 436 D N 0.126 120.181 120.400 -0.574 0.000 2.380 436 D HA 0.110 4.758 4.640 0.015 0.000 0.230 436 D C -0.889 175.028 176.300 -0.639 0.000 1.154 436 D CA -0.230 53.516 54.000 -0.423 0.000 0.859 436 D CB 0.208 40.856 40.800 -0.253 0.000 1.045 436 D HN -0.114 nan 8.370 nan 0.000 0.495 437 Y N 0.584 120.811 120.300 -0.121 0.000 2.534 437 Y HA 0.262 4.812 4.550 0.001 0.000 0.329 437 Y C 1.956 177.812 175.900 -0.074 0.000 1.154 437 Y CA -0.756 57.269 58.100 -0.126 0.000 1.192 437 Y CB 1.802 40.181 38.460 -0.136 0.000 1.275 437 Y HN 0.363 nan 8.280 nan 0.000 0.491 438 T N -3.212 111.403 114.554 0.102 0.000 3.040 438 T HA 0.290 4.649 4.350 0.015 0.000 0.252 438 T C 1.537 176.274 174.700 0.063 0.000 1.064 438 T CA 0.634 62.772 62.100 0.064 0.000 1.110 438 T CB -0.167 68.739 68.868 0.063 0.000 0.921 438 T HN 1.202 nan 8.240 nan 0.000 0.480 439 G N 1.563 110.403 108.800 0.066 0.000 2.217 439 G HA2 -0.323 3.645 3.960 0.015 0.000 0.246 439 G HA3 -0.323 3.645 3.960 0.015 0.000 0.246 439 G C 0.791 175.711 174.900 0.035 0.000 0.990 439 G CA 0.397 45.517 45.100 0.034 0.000 0.627 439 G HN 0.592 nan 8.290 nan 0.000 0.522 440 N N -0.111 118.623 118.700 0.056 0.000 2.457 440 N HA 0.375 5.124 4.740 0.015 0.000 0.180 440 N C 0.690 176.246 175.510 0.077 0.000 1.050 440 N CA 0.731 53.821 53.050 0.067 0.000 0.906 440 N CB 0.203 38.746 38.487 0.092 0.000 0.968 440 N HN 0.510 nan 8.380 nan 0.000 0.445 441 L N -0.961 120.305 121.223 0.071 0.000 2.341 441 L HA 0.396 4.745 4.340 0.015 0.000 0.254 441 L C 0.021 176.907 176.870 0.025 0.000 1.040 441 L CA -1.192 53.693 54.840 0.076 0.000 0.837 441 L CB 1.727 43.861 42.059 0.125 0.000 1.425 441 L HN -0.047 nan 8.230 nan 0.000 0.414 442 S N -0.554 115.158 115.700 0.020 0.000 2.584 442 S HA 0.066 4.545 4.470 0.015 0.000 0.270 442 S C 0.835 175.390 174.600 -0.076 0.000 1.346 442 S CA -0.244 57.939 58.200 -0.029 0.000 1.018 442 S CB 1.016 64.212 63.200 -0.007 0.000 0.899 442 S HN 0.766 nan 8.310 nan 0.000 0.542 443 K N 0.564 120.857 120.400 -0.178 0.000 2.063 443 K HA -0.232 4.097 4.320 0.015 0.000 0.208 443 K C 2.326 178.817 176.600 -0.181 0.000 1.048 443 K CA 1.736 57.830 56.287 -0.322 0.000 0.928 443 K CB -0.343 31.869 32.500 -0.479 0.000 0.713 443 K HN 0.835 nan 8.250 nan 0.000 0.442 444 Q N 0.276 120.011 119.800 -0.109 0.000 2.050 444 Q HA -0.176 4.173 4.340 0.015 0.000 0.202 444 Q C 1.729 177.739 176.000 0.017 0.000 0.980 444 Q CA 1.493 57.256 55.803 -0.067 0.000 0.840 444 Q CB 0.132 28.829 28.738 -0.068 0.000 0.898 444 Q HN 0.290 nan 8.270 nan 0.000 0.424 445 E N 0.378 120.621 120.200 0.070 0.000 2.153 445 E HA -0.204 4.155 4.350 0.015 0.000 0.194 445 E C 1.653 178.297 176.600 0.073 0.000 0.988 445 E CA 0.990 57.493 56.400 0.171 0.000 0.811 445 E CB 0.001 29.815 29.700 0.191 0.000 0.746 445 E HN 0.505 nan 8.360 nan 0.000 0.466 446 E N 0.615 120.799 120.200 -0.026 0.000 2.112 446 E HA -0.125 4.234 4.350 0.015 0.000 0.190 446 E C 1.967 178.410 176.600 -0.262 0.000 0.979 446 E CA 0.371 56.690 56.400 -0.136 0.000 0.814 446 E CB 0.192 29.887 29.700 -0.009 0.000 0.762 446 E HN 0.260 nan 8.360 nan 0.000 0.460 447 Q N 0.209 119.862 119.800 -0.245 0.000 2.124 447 Q HA -0.184 4.165 4.340 0.015 0.000 0.202 447 Q C 2.295 178.191 176.000 -0.174 0.000 0.977 447 Q CA 1.054 56.585 55.803 -0.452 0.000 0.850 447 Q CB -0.104 28.378 28.738 -0.428 0.000 0.901 447 Q HN 0.249 nan 8.270 nan 0.000 0.429 448 L N 0.834 122.056 121.223 -0.001 0.000 2.093 448 L HA -0.198 4.151 4.340 0.015 0.000 0.208 448 L C 2.400 179.242 176.870 -0.047 0.000 1.085 448 L CA 1.800 56.744 54.840 0.172 0.000 0.755 448 L CB -0.499 41.822 42.059 0.436 0.000 0.904 448 L HN 0.194 nan 8.230 nan 0.000 0.435 449 Q N -0.366 119.142 119.800 -0.486 0.000 2.050 449 Q HA -0.267 4.082 4.340 0.015 0.000 0.202 449 Q C 2.199 177.887 176.000 -0.520 0.000 0.980 449 Q CA 2.000 57.109 55.803 -1.157 0.000 0.840 449 Q CB -0.075 27.787 28.738 -1.460 0.000 0.898 449 Q HN 0.534 nan 8.270 nan 0.000 0.424 450 K N 0.216 120.401 120.400 -0.360 0.000 2.032 450 K HA -0.148 4.181 4.320 0.015 0.000 0.209 450 K C 2.153 178.805 176.600 0.085 0.000 1.048 450 K CA 1.705 57.879 56.287 -0.187 0.000 0.927 450 K CB -0.189 32.073 32.500 -0.397 0.000 0.712 450 K HN 0.287 nan 8.250 nan 0.000 0.441 451 I N 1.132 121.784 120.570 0.138 0.000 2.099 451 I HA -0.306 3.873 4.170 0.015 0.000 0.239 451 I C 2.151 178.314 176.117 0.077 0.000 1.066 451 I CA 1.067 62.566 61.300 0.332 0.000 1.324 451 I CB -0.365 37.875 38.000 0.400 0.000 1.037 451 I HN 0.133 nan 8.210 nan 0.000 0.401 452 I N 0.610 121.222 120.570 0.071 0.000 2.361 452 I HA -0.232 3.947 4.170 0.015 0.000 0.251 452 I C 2.584 178.692 176.117 -0.016 0.000 1.133 452 I CA 1.686 63.021 61.300 0.058 0.000 1.413 452 I CB -1.812 36.300 38.000 0.187 0.000 1.073 452 I HN 0.296 nan 8.210 nan 0.000 0.424 453 T N 0.578 115.077 114.554 -0.091 0.000 2.668 453 T HA -0.159 4.200 4.350 0.015 0.000 0.262 453 T C 1.874 176.528 174.700 -0.077 0.000 1.045 453 T CA 1.087 63.084 62.100 -0.172 0.000 1.152 453 T CB -0.144 68.578 68.868 -0.243 0.000 0.864 453 T HN 0.237 nan 8.240 nan 0.000 0.419 454 Q N 0.880 120.635 119.800 -0.075 0.000 2.226 454 Q HA -0.040 4.309 4.340 0.015 0.000 0.204 454 Q C 2.187 177.868 176.000 -0.533 0.000 0.975 454 Q CA 1.166 56.884 55.803 -0.141 0.000 0.866 454 Q CB -0.320 28.378 28.738 -0.067 0.000 0.915 454 Q HN 0.526 nan 8.270 nan 0.000 0.440 455 K N -0.332 119.594 120.400 -0.789 0.000 2.155 455 K HA -0.162 4.167 4.320 0.015 0.000 0.203 455 K C 1.997 178.551 176.600 -0.077 0.000 1.052 455 K CA 0.692 56.559 56.287 -0.699 0.000 0.948 455 K CB -0.143 32.112 32.500 -0.408 0.000 0.728 455 K HN 0.168 nan 8.250 nan 0.000 0.448 456 Y N 1.023 121.269 120.300 -0.088 0.000 2.181 456 Y HA -0.225 4.334 4.550 0.015 0.000 0.288 456 Y C 1.622 177.652 175.900 0.216 0.000 1.146 456 Y CA 1.164 59.325 58.100 0.101 0.000 1.164 456 Y CB 0.012 38.502 38.460 0.049 0.000 0.982 456 Y HN -0.004 nan 8.280 nan 0.000 0.515 457 L N 0.197 121.597 121.223 0.296 0.000 2.109 457 L HA -0.074 4.274 4.340 0.015 0.000 0.207 457 L C 2.638 179.648 176.870 0.234 0.000 1.086 457 L CA 1.756 56.763 54.840 0.277 0.000 0.760 457 L CB -2.124 40.127 42.059 0.320 0.000 0.910 457 L HN 0.432 nan 8.230 nan 0.000 0.437 458 A N -1.008 121.925 122.820 0.189 0.000 1.970 458 A HA -0.052 4.276 4.320 0.015 0.000 0.216 458 A C 2.343 179.989 177.584 0.103 0.000 1.170 458 A CA 0.681 52.849 52.037 0.219 0.000 0.645 458 A CB -0.418 18.819 19.000 0.394 0.000 0.816 458 A HN 0.338 nan 8.150 nan 0.000 0.447 459 L N -1.603 119.664 121.223 0.074 0.000 2.141 459 L HA -0.073 4.276 4.340 0.015 0.000 0.209 459 L C 1.227 178.056 176.870 -0.068 0.000 1.094 459 L CA 0.150 55.009 54.840 0.031 0.000 0.763 459 L CB -0.481 41.641 42.059 0.104 0.000 0.908 459 L HN 0.547 nan 8.230 nan 0.000 0.437 460 Y N 3.384 123.460 120.300 -0.373 0.000 2.895 460 Y HA -0.087 4.472 4.550 0.015 0.000 0.334 460 Y C -1.481 174.094 175.900 -0.541 0.000 1.261 460 Y CA -1.253 56.343 58.100 -0.841 0.000 1.560 460 Y CB 0.404 38.087 38.460 -1.294 0.000 1.253 460 Y HN -0.029 nan 8.280 nan 0.000 0.582 461 P HA 0.011 nan 4.420 nan 0.000 0.248 461 P C -0.637 176.544 177.300 -0.197 0.000 1.708 461 P CA -0.023 62.366 63.100 -1.185 0.000 1.062 461 P CB -0.032 31.041 31.700 -1.045 0.000 1.562 462 N N 1.413 120.106 118.700 -0.011 0.000 2.892 462 N HA 0.084 4.832 4.740 0.015 0.000 0.300 462 N C 1.386 177.050 175.510 0.256 0.000 1.211 462 N CA 0.096 53.234 53.050 0.147 0.000 1.158 462 N CB 0.023 38.578 38.487 0.113 0.000 1.455 462 N HN 0.070 nan 8.380 nan 0.000 0.524 463 A N 1.848 124.835 122.820 0.279 0.000 1.948 463 A HA -0.147 4.182 4.320 0.015 0.000 0.220 463 A C 2.102 179.762 177.584 0.126 0.000 1.177 463 A CA 1.461 53.584 52.037 0.144 0.000 0.636 463 A CB -0.298 18.830 19.000 0.213 0.000 0.815 463 A HN 0.386 nan 8.150 nan 0.000 0.449 464 V N -0.310 119.729 119.914 0.210 0.000 2.548 464 V HA -0.167 3.962 4.120 0.015 0.000 0.249 464 V C 2.522 178.715 176.094 0.165 0.000 1.055 464 V CA 2.198 64.663 62.300 0.276 0.000 1.065 464 V CB -0.539 31.471 31.823 0.311 0.000 0.681 464 V HN 0.695 nan 8.190 nan 0.000 0.462 465 E N 0.967 121.232 120.200 0.108 0.000 2.107 465 E HA -0.086 4.272 4.350 0.015 0.000 0.191 465 E C 2.127 178.746 176.600 0.032 0.000 0.982 465 E CA 1.442 57.865 56.400 0.038 0.000 0.809 465 E CB -0.385 29.333 29.700 0.030 0.000 0.756 465 E HN 0.479 nan 8.360 nan 0.000 0.459 466 A N 0.100 122.953 122.820 0.055 0.000 1.898 466 A HA -0.146 4.183 4.320 0.015 0.000 0.216 466 A C 2.092 179.776 177.584 0.167 0.000 1.181 466 A CA 1.470 53.544 52.037 0.062 0.000 0.620 466 A CB -1.281 17.600 19.000 -0.197 0.000 0.819 466 A HN 0.606 nan 8.150 nan 0.000 0.442 467 W N 1.462 122.730 121.300 -0.052 0.000 2.363 467 W HA -0.115 4.553 4.660 0.014 0.000 0.296 467 W C 1.981 178.541 176.519 0.069 0.000 1.212 467 W CA 2.098 59.459 57.345 0.028 0.000 1.260 467 W CB -0.921 28.529 29.460 -0.017 0.000 1.131 467 W HN 0.261 nan 8.180 nan 0.000 0.530 468 T N 0.921 115.372 114.554 -0.172 0.000 2.777 468 T HA -0.176 4.183 4.350 0.015 0.000 0.266 468 T C 1.529 175.994 174.700 -0.392 0.000 1.040 468 T CA 1.733 63.572 62.100 -0.434 0.000 1.141 468 T CB -0.258 68.360 68.868 -0.416 0.000 0.868 468 T HN 0.080 nan 8.240 nan 0.000 0.444 469 E N 0.332 120.422 120.200 -0.183 0.000 2.204 469 E HA -0.087 4.272 4.350 0.015 0.000 0.194 469 E C 1.798 178.381 176.600 -0.029 0.000 0.989 469 E CA 0.749 57.075 56.400 -0.124 0.000 0.824 469 E CB -0.287 29.410 29.700 -0.005 0.000 0.756 469 E HN 0.648 nan 8.360 nan 0.000 0.477 470 Y N 1.874 122.172 120.300 -0.004 0.000 2.163 470 Y HA -0.131 4.428 4.550 0.014 0.000 0.288 470 Y C 2.235 178.139 175.900 0.006 0.000 1.136 470 Y CA 1.656 59.788 58.100 0.054 0.000 1.147 470 Y CB -0.093 38.465 38.460 0.164 0.000 0.987 470 Y HN -0.138 nan 8.280 nan 0.000 0.509 471 R N -0.123 120.349 120.500 -0.045 0.000 2.152 471 R HA -0.162 4.186 4.340 0.015 0.000 0.232 471 R C 2.452 178.736 176.300 -0.027 0.000 1.117 471 R CA 1.561 57.637 56.100 -0.041 0.000 0.981 471 R CB -0.264 30.107 30.300 0.118 0.000 0.870 471 R HN 0.367 nan 8.270 nan 0.000 0.451 472 R N 0.352 120.778 120.500 -0.124 0.000 2.057 472 R HA -0.067 4.282 4.340 0.015 0.000 0.224 472 R C 2.009 178.159 176.300 -0.250 0.000 1.136 472 R CA 1.879 57.902 56.100 -0.128 0.000 0.968 472 R CB -0.002 30.084 30.300 -0.357 0.000 0.863 472 R HN 0.266 nan 8.270 nan 0.000 0.433 473 T N -4.172 110.213 114.554 -0.281 0.000 3.037 473 T HA 0.240 4.599 4.350 0.015 0.000 0.252 473 T C 1.282 175.583 174.700 -0.664 0.000 1.073 473 T CA 0.578 62.465 62.100 -0.356 0.000 1.091 473 T CB 0.803 69.634 68.868 -0.060 0.000 0.935 473 T HN 0.443 nan 8.240 nan 0.000 0.488 474 G N 0.923 109.301 108.800 -0.704 0.000 2.157 474 G HA2 -0.132 3.837 3.960 0.015 0.000 0.239 474 G HA3 -0.132 3.837 3.960 0.015 0.000 0.239 474 G C -0.242 174.304 174.900 -0.590 0.000 0.982 474 G CA -0.026 44.550 45.100 -0.873 0.000 0.650 474 G HN 0.525 nan 8.290 nan 0.000 0.527 475 F N 1.310 121.194 119.950 -0.111 0.000 2.561 475 F HA 0.712 5.249 4.527 0.017 0.000 0.321 475 F C -1.855 174.029 175.800 0.140 0.000 1.065 475 F CA -2.820 55.183 58.000 0.006 0.000 0.934 475 F CB 2.043 40.983 39.000 -0.101 0.000 1.215 475 F HN -0.126 nan 8.300 nan 0.000 0.471 476 P HA 0.174 nan 4.420 nan 0.000 0.281 476 P C -1.146 176.336 177.300 0.303 0.000 1.264 476 P CA -0.361 62.777 63.100 0.063 0.000 0.824 476 P CB 0.742 32.200 31.700 -0.405 0.000 1.092 477 Y N -0.003 120.535 120.300 0.398 0.000 2.702 477 Y HA 0.078 4.637 4.550 0.014 0.000 0.336 477 Y C 1.065 177.084 175.900 0.199 0.000 1.235 477 Y CA 0.548 58.856 58.100 0.347 0.000 1.492 477 Y CB -0.722 37.919 38.460 0.302 0.000 1.308 477 Y HN 0.106 nan 8.280 nan 0.000 0.589 478 L N 3.545 124.910 121.223 0.237 0.000 2.313 478 L HA 0.506 4.855 4.340 0.015 0.000 0.268 478 L C -0.065 176.716 176.870 -0.147 0.000 1.010 478 L CA -1.127 53.713 54.840 0.001 0.000 0.814 478 L CB 1.096 43.043 42.059 -0.187 0.000 1.304 478 L HN 0.387 nan 8.230 nan 0.000 0.441 479 M N 2.003 121.472 119.600 -0.218 0.000 2.200 479 M HA 0.191 4.679 4.480 0.015 0.000 0.355 479 M C 0.035 176.173 176.300 -0.271 0.000 1.283 479 M CA -0.333 54.669 55.300 -0.497 0.000 1.124 479 M CB 0.974 33.517 32.600 -0.097 0.000 1.625 479 M HN 0.542 nan 8.290 nan 0.000 0.463 480 K N 4.525 124.727 120.400 -0.330 0.000 2.380 480 K HA 0.274 4.602 4.320 0.015 0.000 0.267 480 K C -2.549 174.170 176.600 0.199 0.000 0.990 480 K CA -1.074 55.259 56.287 0.077 0.000 0.946 480 K CB -0.241 32.389 32.500 0.218 0.000 0.937 480 K HN 0.309 nan 8.250 nan 0.000 0.491 481 P HA -0.083 nan 4.420 nan 0.000 0.272 481 P C 0.112 177.508 177.300 0.159 0.000 1.223 481 P CA -0.202 62.985 63.100 0.144 0.000 0.784 481 P CB 0.876 32.602 31.700 0.043 0.000 0.923 482 M N 0.768 120.433 119.600 0.109 0.000 2.248 482 M HA -0.038 4.450 4.480 0.015 0.000 0.265 482 M C 0.411 176.755 176.300 0.073 0.000 1.079 482 M CA 1.206 56.602 55.300 0.159 0.000 1.150 482 M CB -0.270 32.350 32.600 0.034 0.000 1.366 482 M HN 0.238 nan 8.290 nan 0.000 0.433 483 D N 1.662 122.066 120.400 0.006 0.000 2.348 483 D HA -0.021 4.628 4.640 0.015 0.000 0.259 483 D C 0.495 176.676 176.300 -0.197 0.000 1.296 483 D CA 0.490 54.449 54.000 -0.068 0.000 0.931 483 D CB 0.561 41.333 40.800 -0.046 0.000 1.067 483 D HN 0.331 nan 8.370 nan 0.000 0.503 484 E N 2.433 122.543 120.200 -0.149 0.000 2.338 484 E HA -0.130 4.229 4.350 0.015 0.000 0.197 484 E C 1.360 177.821 176.600 -0.232 0.000 1.007 484 E CA 0.644 56.942 56.400 -0.169 0.000 0.849 484 E CB 0.138 29.777 29.700 -0.102 0.000 0.774 484 E HN 0.593 nan 8.360 nan 0.000 0.506 485 A N 0.660 123.310 122.820 -0.283 0.000 2.251 485 A HA 0.271 4.600 4.320 0.015 0.000 0.209 485 A C 2.074 179.447 177.584 -0.353 0.000 1.187 485 A CA 0.735 52.596 52.037 -0.293 0.000 0.823 485 A CB -0.069 18.729 19.000 -0.337 0.000 0.846 485 A HN 0.255 nan 8.150 nan 0.000 0.486 486 A N 1.453 123.969 122.820 -0.507 0.000 1.845 486 A HA -0.018 4.311 4.320 0.015 0.000 0.215 486 A C 0.177 177.349 177.584 -0.686 0.000 1.195 486 A CA 1.770 53.310 52.037 -0.829 0.000 0.616 486 A CB -1.628 16.435 19.000 -1.562 0.000 0.832 486 A HN 0.401 nan 8.150 nan 0.000 0.443 487 P HA -0.154 nan 4.420 nan 0.000 0.216 487 P C 1.678 178.954 177.300 -0.039 0.000 1.154 487 P CA 1.890 64.905 63.100 -0.143 0.000 0.865 487 P CB -0.367 31.279 31.700 -0.089 0.000 0.789 488 G N -0.030 108.701 108.800 -0.115 0.000 2.450 488 G HA2 -0.260 3.709 3.960 0.015 0.000 0.220 488 G HA3 -0.260 3.709 3.960 0.015 0.000 0.220 488 G C 1.509 176.370 174.900 -0.065 0.000 1.130 488 G CA 0.380 45.433 45.100 -0.078 0.000 0.760 488 G HN 0.260 nan 8.290 nan 0.000 0.557 489 R N 0.238 120.684 120.500 -0.090 0.000 2.241 489 R HA -0.010 4.339 4.340 0.015 0.000 0.224 489 R C 2.130 178.382 176.300 -0.080 0.000 1.101 489 R CA 1.292 57.343 56.100 -0.081 0.000 0.995 489 R CB -0.330 29.912 30.300 -0.096 0.000 0.870 489 R HN 0.715 nan 8.270 nan 0.000 0.463 490 I N -4.910 115.640 120.570 -0.034 0.000 4.154 490 I HA 0.413 4.592 4.170 0.015 0.000 0.334 490 I C 0.493 176.622 176.117 0.020 0.000 1.371 490 I CA 0.158 61.436 61.300 -0.036 0.000 1.110 490 I CB 1.129 39.104 38.000 -0.042 0.000 1.085 490 I HN 0.060 nan 8.210 nan 0.000 0.398 491 G N 1.771 110.582 108.800 0.017 0.000 2.270 491 G HA2 0.111 4.079 3.960 0.015 0.000 0.224 491 G HA3 0.111 4.079 3.960 0.015 0.000 0.224 491 G C -0.134 174.785 174.900 0.032 0.000 1.079 491 G CA -0.053 45.059 45.100 0.019 0.000 0.807 491 G HN 1.022 nan 8.290 nan 0.000 0.492 492 A N -0.928 121.918 122.820 0.043 0.000 2.564 492 A HA 1.026 5.355 4.320 0.015 0.000 0.288 492 A C 0.178 177.783 177.584 0.036 0.000 1.164 492 A CA 0.364 52.434 52.037 0.055 0.000 0.712 492 A CB 1.235 20.300 19.000 0.108 0.000 1.303 492 A HN 1.993 nan 8.150 nan 0.000 0.418 493 S N -0.480 115.242 115.700 0.037 0.000 2.509 493 S HA 0.512 4.991 4.470 0.015 0.000 0.297 493 S C 0.454 175.070 174.600 0.027 0.000 1.118 493 S CA -0.513 57.696 58.200 0.016 0.000 1.074 493 S CB 0.580 63.785 63.200 0.009 0.000 1.038 493 S HN 0.575 nan 8.310 nan 0.000 0.498 494 I N 1.941 122.508 120.570 -0.005 0.000 2.335 494 I HA -0.084 4.095 4.170 0.015 0.000 0.251 494 I C 2.679 178.809 176.117 0.023 0.000 1.129 494 I CA 1.072 62.368 61.300 -0.006 0.000 1.402 494 I CB -0.782 37.193 38.000 -0.042 0.000 1.069 494 I HN 0.711 nan 8.210 nan 0.000 0.424 495 E N 0.910 121.117 120.200 0.013 0.000 2.136 495 E HA -0.260 4.099 4.350 0.015 0.000 0.202 495 E C 1.444 178.064 176.600 0.032 0.000 1.019 495 E CA 1.984 58.392 56.400 0.013 0.000 0.819 495 E CB -0.085 29.617 29.700 0.003 0.000 0.739 495 E HN 0.582 nan 8.360 nan 0.000 0.458 496 D N -1.450 118.980 120.400 0.050 0.000 2.929 496 D HA -0.007 4.642 4.640 0.015 0.000 0.291 496 D C 0.513 176.884 176.300 0.119 0.000 1.086 496 D CA -0.133 53.908 54.000 0.068 0.000 0.971 496 D CB -0.500 40.329 40.800 0.048 0.000 1.275 496 D HN 0.065 nan 8.370 nan 0.000 0.469 497 C N 3.474 122.856 119.300 0.136 0.000 2.409 497 C HA -0.011 4.457 4.460 0.015 0.000 0.398 497 C C 1.666 176.823 174.990 0.279 0.000 1.507 497 C CA 0.282 59.428 59.018 0.213 0.000 1.460 497 C CB -0.773 27.113 27.740 0.243 0.000 2.472 497 C HN 0.162 nan 8.230 nan 0.000 0.614 498 R N 3.222 123.902 120.500 0.300 0.000 2.373 498 R HA 0.238 4.587 4.340 0.015 0.000 0.221 498 R C 0.074 176.547 176.300 0.289 0.000 0.893 498 R CA 0.528 56.794 56.100 0.276 0.000 1.049 498 R CB 0.044 30.445 30.300 0.169 0.000 1.119 498 R HN 0.761 nan 8.270 nan 0.000 0.535 499 V N -2.566 117.461 119.914 0.187 0.000 3.225 499 V HA 0.547 4.676 4.120 0.015 0.000 0.293 499 V C -3.140 172.686 176.094 -0.446 0.000 1.405 499 V CA -2.704 59.441 62.300 -0.258 0.000 1.038 499 V CB 2.601 34.428 31.823 0.006 0.000 1.123 499 V HN -0.206 nan 8.190 nan 0.000 0.447 500 P HA 0.355 nan 4.420 nan 0.000 0.271 500 P C 0.253 177.607 177.300 0.090 0.000 1.218 500 P CA -0.009 62.835 63.100 -0.426 0.000 0.780 500 P CB 0.616 32.054 31.700 -0.437 0.000 0.901 501 E N 1.844 122.094 120.200 0.084 0.000 2.299 501 E HA -0.029 4.329 4.350 0.015 0.000 0.193 501 E C 0.695 177.270 176.600 -0.042 0.000 0.998 501 E CA 0.888 57.311 56.400 0.039 0.000 0.851 501 E CB 0.149 29.836 29.700 -0.022 0.000 0.795 501 E HN 0.552 nan 8.360 nan 0.000 0.492 502 R N -1.906 118.626 120.500 0.052 0.000 2.829 502 R HA 0.263 4.611 4.340 0.015 0.000 0.283 502 R C -1.070 175.253 176.300 0.038 0.000 1.013 502 R CA -0.743 55.296 56.100 -0.103 0.000 0.848 502 R CB 0.095 30.283 30.300 -0.187 0.000 1.291 502 R HN -0.269 nan 8.270 nan 0.000 0.496 503 F N 1.422 121.097 119.950 -0.458 0.000 2.370 503 F HA 0.511 5.047 4.527 0.015 0.000 0.324 503 F C 0.992 176.516 175.800 -0.460 0.000 1.116 503 F CA -1.092 56.428 58.000 -0.800 0.000 1.123 503 F CB 1.189 39.479 39.000 -1.183 0.000 1.238 503 F HN 0.511 nan 8.300 nan 0.000 0.536 504 R N 1.015 121.516 120.500 0.002 0.000 2.643 504 R HA 0.561 4.910 4.340 0.015 0.000 0.272 504 R C -1.524 174.882 176.300 0.176 0.000 0.995 504 R CA -0.534 55.633 56.100 0.112 0.000 1.032 504 R CB 0.659 31.116 30.300 0.262 0.000 1.126 504 R HN 0.255 nan 8.270 nan 0.000 0.505 505 F N 0.997 121.152 119.950 0.342 0.000 2.443 505 F HA 0.299 4.835 4.527 0.015 0.000 0.353 505 F C 0.941 176.860 175.800 0.198 0.000 1.101 505 F CA -0.213 57.930 58.000 0.239 0.000 1.226 505 F CB 1.054 40.090 39.000 0.061 0.000 1.140 505 F HN 0.733 nan 8.300 nan 0.000 0.557 506 A N 5.677 128.694 122.820 0.327 0.000 2.548 506 A HA 0.177 4.506 4.320 0.015 0.000 0.247 506 A C -1.609 176.110 177.584 0.225 0.000 1.067 506 A CA -0.961 51.209 52.037 0.222 0.000 0.757 506 A CB -0.243 18.857 19.000 0.167 0.000 0.996 506 A HN 0.624 nan 8.150 nan 0.000 0.504 507 P HA -0.219 nan 4.420 nan 0.000 0.215 507 P C 1.804 179.167 177.300 0.104 0.000 1.157 507 P CA 2.413 65.537 63.100 0.040 0.000 0.874 507 P CB -0.122 31.554 31.700 -0.041 0.000 0.790 508 T N -2.957 111.649 114.554 0.087 0.000 2.897 508 T HA -0.136 4.223 4.350 0.015 0.000 0.271 508 T C 1.801 176.554 174.700 0.089 0.000 1.084 508 T CA 1.210 63.355 62.100 0.074 0.000 1.123 508 T CB -1.137 67.766 68.868 0.058 0.000 0.865 508 T HN 0.036 nan 8.240 nan 0.000 0.496 509 A N 0.301 123.186 122.820 0.108 0.000 2.019 509 A HA 0.045 4.373 4.320 0.015 0.000 0.219 509 A C 1.997 179.561 177.584 -0.034 0.000 1.164 509 A CA 0.997 53.032 52.037 -0.002 0.000 0.644 509 A CB -1.022 17.908 19.000 -0.116 0.000 0.805 509 A HN 0.598 nan 8.150 nan 0.000 0.449 510 Y N 0.449 120.669 120.300 -0.133 0.000 2.293 510 Y HA -0.161 4.398 4.550 0.014 0.000 0.291 510 Y C 2.214 178.057 175.900 -0.096 0.000 1.137 510 Y CA 1.315 59.329 58.100 -0.142 0.000 1.202 510 Y CB -0.775 37.613 38.460 -0.119 0.000 0.990 510 Y HN 0.471 nan 8.280 nan 0.000 0.537 511 N N -0.867 117.890 118.700 0.095 0.000 2.223 511 N HA -0.159 4.590 4.740 0.015 0.000 0.185 511 N C 1.613 177.130 175.510 0.011 0.000 1.016 511 N CA 1.357 54.433 53.050 0.043 0.000 0.863 511 N CB -0.164 38.345 38.487 0.037 0.000 0.983 511 N HN 0.153 nan 8.380 nan 0.000 0.429 512 S N -0.339 115.356 115.700 -0.007 0.000 2.486 512 S HA 0.037 4.515 4.470 0.015 0.000 0.220 512 S C 0.363 174.938 174.600 -0.041 0.000 1.011 512 S CA 0.027 58.217 58.200 -0.017 0.000 0.921 512 S CB 0.165 63.358 63.200 -0.012 0.000 0.785 512 S HN 0.269 nan 8.310 nan 0.000 0.517 513 N N 1.503 120.153 118.700 -0.083 0.000 2.573 513 N HA 0.252 5.001 4.740 0.015 0.000 0.262 513 N C -2.576 172.854 175.510 -0.133 0.000 1.029 513 N CA -1.834 51.151 53.050 -0.109 0.000 0.882 513 N CB 1.870 40.266 38.487 -0.152 0.000 1.204 513 N HN -0.051 nan 8.380 nan 0.000 0.519 514 P HA -0.013 nan 4.420 nan 0.000 0.234 514 P C 0.412 177.654 177.300 -0.097 0.000 1.167 514 P CA 0.611 63.672 63.100 -0.066 0.000 0.763 514 P CB 0.646 32.327 31.700 -0.033 0.000 0.835 515 N N -0.217 118.406 118.700 -0.128 0.000 2.376 515 N HA 0.074 4.822 4.740 0.015 0.000 0.177 515 N C 1.762 177.095 175.510 -0.295 0.000 1.024 515 N CA 0.764 53.733 53.050 -0.135 0.000 0.893 515 N CB -0.401 38.057 38.487 -0.048 0.000 0.980 515 N HN 0.242 nan 8.380 nan 0.000 0.439 516 M N 0.698 119.979 119.600 -0.532 0.000 2.435 516 M HA -0.048 4.440 4.480 0.015 0.000 0.262 516 M C 2.048 177.961 176.300 -0.644 0.000 1.065 516 M CA 0.662 55.362 55.300 -0.999 0.000 1.076 516 M CB -0.245 31.412 32.600 -1.573 0.000 1.403 516 M HN 0.078 nan 8.290 nan 0.000 0.454 517 A N 0.438 123.112 122.820 -0.243 0.000 2.084 517 A HA -0.224 4.105 4.320 0.015 0.000 0.221 517 A C 2.024 179.601 177.584 -0.012 0.000 1.161 517 A CA 1.987 54.045 52.037 0.035 0.000 0.653 517 A CB -0.735 18.277 19.000 0.021 0.000 0.802 517 A HN 0.650 nan 8.150 nan 0.000 0.457 518 E N -0.245 119.884 120.200 -0.119 0.000 2.299 518 E HA -0.084 4.274 4.350 0.015 0.000 0.193 518 E C 1.548 178.087 176.600 -0.102 0.000 0.998 518 E CA 0.344 56.688 56.400 -0.093 0.000 0.851 518 E CB -0.116 29.526 29.700 -0.097 0.000 0.795 518 E HN 0.450 nan 8.360 nan 0.000 0.492 519 I N 1.784 122.235 120.570 -0.199 0.000 2.103 519 I HA -0.278 3.900 4.170 0.015 0.000 0.241 519 I C -0.555 175.564 176.117 0.003 0.000 1.036 519 I CA 1.746 62.952 61.300 -0.158 0.000 1.300 519 I CB -2.410 35.462 38.000 -0.212 0.000 1.010 519 I HN 0.193 nan 8.210 nan 0.000 0.406 520 P HA -0.118 nan 4.420 nan 0.000 0.216 520 P C 1.837 179.149 177.300 0.020 0.000 1.150 520 P CA 1.817 64.948 63.100 0.051 0.000 0.843 520 P CB -0.131 31.599 31.700 0.051 0.000 0.787 521 T N -0.479 114.078 114.554 0.004 0.000 2.777 521 T HA -0.080 4.279 4.350 0.015 0.000 0.266 521 T C 1.680 176.375 174.700 -0.010 0.000 1.040 521 T CA 1.055 63.152 62.100 -0.005 0.000 1.141 521 T CB -0.894 67.966 68.868 -0.012 0.000 0.868 521 T HN 0.067 nan 8.240 nan 0.000 0.444 522 L N 0.287 121.501 121.223 -0.015 0.000 2.191 522 L HA 0.014 4.363 4.340 0.015 0.000 0.212 522 L C 2.322 179.188 176.870 -0.007 0.000 1.103 522 L CA 0.872 55.702 54.840 -0.017 0.000 0.769 522 L CB -0.413 41.638 42.059 -0.013 0.000 0.908 522 L HN 0.257 nan 8.230 nan 0.000 0.438 523 L N -0.811 120.419 121.223 0.011 0.000 2.209 523 L HA 0.061 4.409 4.340 0.015 0.000 0.207 523 L C 1.560 178.429 176.870 -0.002 0.000 1.094 523 L CA 0.844 55.692 54.840 0.013 0.000 0.790 523 L CB -0.286 41.798 42.059 0.041 0.000 0.932 523 L HN 0.482 nan 8.230 nan 0.000 0.447 524 G N -0.361 108.440 108.800 0.001 0.000 2.132 524 G HA2 -0.145 3.824 3.960 0.015 0.000 0.234 524 G HA3 -0.145 3.824 3.960 0.015 0.000 0.234 524 G C 0.311 175.209 174.900 -0.002 0.000 0.989 524 G CA -0.006 45.093 45.100 -0.002 0.000 0.676 524 G HN 0.690 nan 8.290 nan 0.000 0.522 525 G N -1.801 107.002 108.800 0.005 0.000 2.495 525 G HA2 0.742 4.710 3.960 0.015 0.000 0.294 525 G HA3 0.742 4.710 3.960 0.015 0.000 0.294 525 G C 0.222 175.136 174.900 0.023 0.000 1.397 525 G CA 0.359 45.464 45.100 0.008 0.000 0.790 525 G HN 1.473 nan 8.290 nan 0.000 0.486 526 G N -1.533 107.281 108.800 0.023 0.000 2.594 526 G HA2 0.488 4.457 3.960 0.015 0.000 0.243 526 G HA3 0.488 4.457 3.960 0.015 0.000 0.243 526 G C 0.321 175.258 174.900 0.062 0.000 1.229 526 G CA 0.664 45.785 45.100 0.034 0.000 0.843 526 G HN 1.211 nan 8.290 nan 0.000 0.578 527 D N 0.768 121.221 120.400 0.089 0.000 2.545 527 D HA 0.449 5.098 4.640 0.015 0.000 0.227 527 D C 0.594 176.972 176.300 0.129 0.000 1.150 527 D CA 0.216 54.304 54.000 0.146 0.000 1.046 527 D CB -0.723 nan 40.800 nan 0.000 1.098 527 D HN 0.721 nan 8.370 nan 0.000 0.502 528 I N -4.127 116.511 120.570 0.113 0.000 3.074 528 I HA 0.757 4.936 4.170 0.015 0.000 0.310 528 I C 1.447 177.660 176.117 0.161 0.000 1.153 528 I CA -1.293 60.087 61.300 0.132 0.000 0.993 528 I CB 2.042 40.090 38.000 0.079 0.000 1.237 528 I HN 0.017 nan 8.210 nan 0.000 0.443 529 G N 1.225 110.164 108.800 0.232 0.000 2.559 529 G HA2 0.012 3.981 3.960 0.015 0.000 0.216 529 G HA3 0.012 3.981 3.960 0.015 0.000 0.216 529 G C 1.193 176.180 174.900 0.145 0.000 1.126 529 G CA 0.830 46.114 45.100 0.305 0.000 0.778 529 G HN 0.876 nan 8.290 nan 0.000 0.543 530 A N -0.114 122.760 122.820 0.090 0.000 2.072 530 A HA 0.253 4.582 4.320 0.015 0.000 0.216 530 A C 1.465 179.066 177.584 0.027 0.000 1.156 530 A CA 0.636 52.708 52.037 0.059 0.000 0.701 530 A CB -0.200 18.832 19.000 0.052 0.000 0.816 530 A HN 0.200 nan 8.150 nan 0.000 0.458 531 T N 2.229 116.795 114.554 0.020 0.000 2.888 531 T HA 0.206 4.565 4.350 0.015 0.000 0.301 531 T C 0.167 174.829 174.700 -0.064 0.000 1.001 531 T CA 0.241 62.332 62.100 -0.015 0.000 1.147 531 T CB 0.388 69.253 68.868 -0.006 0.000 0.931 531 T HN 0.332 nan 8.240 nan 0.000 0.541 532 K N 2.850 123.195 120.400 -0.093 0.000 2.154 532 K HA 0.400 4.729 4.320 0.015 0.000 0.264 532 K C 0.161 176.608 176.600 -0.255 0.000 1.008 532 K CA -0.538 55.649 56.287 -0.167 0.000 0.937 532 K CB 0.834 33.246 32.500 -0.147 0.000 1.002 532 K HN 0.444 nan 8.250 nan 0.000 0.469 533 L N 0.810 121.755 121.223 -0.464 0.000 2.469 533 L HA 0.142 4.491 4.340 0.015 0.000 0.253 533 L C 1.448 177.965 176.870 -0.589 0.000 1.143 533 L CA -0.525 53.928 54.840 -0.644 0.000 0.804 533 L CB 0.180 41.523 42.059 -1.193 0.000 1.214 533 L HN 0.785 nan 8.230 nan 0.000 0.476 534 W N 1.360 122.245 121.300 -0.691 0.000 2.321 534 W HA -0.199 4.470 4.660 0.016 0.000 0.306 534 W C 1.909 178.205 176.519 -0.371 0.000 1.217 534 W CA 1.005 58.074 57.345 -0.460 0.000 1.257 534 W CB -0.153 29.095 29.460 -0.354 0.000 1.145 534 W HN 0.565 nan 8.180 nan 0.000 0.509 535 W N 0.451 121.477 121.300 -0.456 0.000 3.405 535 W HA 0.439 5.108 4.660 0.015 0.000 0.300 535 W C -0.331 175.911 176.519 -0.462 0.000 1.286 535 W CA -0.526 56.407 57.345 -0.686 0.000 1.762 535 W CB -1.384 27.713 29.460 -0.605 0.000 1.087 535 W HN -0.409 nan 8.180 nan 0.000 0.703 536 V N 4.519 124.375 119.914 -0.096 0.000 2.479 536 V HA 0.022 4.151 4.120 0.015 0.000 0.281 536 V C 1.052 177.027 176.094 -0.199 0.000 1.031 536 V CA -0.304 61.963 62.300 -0.056 0.000 1.038 536 V CB -0.070 31.658 31.823 -0.158 0.000 0.981 536 V HN 0.192 nan 8.190 nan 0.000 0.478 537 R N 3.870 124.208 120.500 -0.269 0.000 2.641 537 R HA 0.394 4.743 4.340 0.015 0.000 0.269 537 R C 0.335 176.438 176.300 -0.328 0.000 1.074 537 R CA -0.238 55.630 56.100 -0.387 0.000 1.133 537 R CB 0.314 30.128 30.300 -0.810 0.000 1.029 537 R HN 0.678 nan 8.270 nan 0.000 0.488 538 S N 1.945 117.486 115.700 -0.266 0.000 2.564 538 S HA 0.097 4.575 4.470 0.015 0.000 0.278 538 S C -0.092 174.385 174.600 -0.204 0.000 1.333 538 S CA -0.605 57.480 58.200 -0.192 0.000 1.048 538 S CB 0.412 63.537 63.200 -0.126 0.000 0.900 538 S HN 0.891 nan 8.310 nan 0.000 0.505 539 N N -0.078 118.527 118.700 -0.159 0.000 2.780 539 N HA -0.176 4.573 4.740 0.015 0.000 0.248 539 N C -0.213 175.183 175.510 -0.189 0.000 1.102 539 N CA 0.673 53.641 53.050 -0.138 0.000 0.697 539 N CB -1.138 37.286 38.487 -0.105 0.000 1.028 539 N HN 0.844 nan 8.380 nan 0.000 0.554 540 R N 1.333 121.693 120.500 -0.233 0.000 2.488 540 R HA 0.048 4.397 4.340 0.015 0.000 0.317 540 R C -1.927 174.224 176.300 -0.249 0.000 0.941 540 R CA -0.460 55.455 56.100 -0.308 0.000 1.076 540 R CB 0.359 30.479 30.300 -0.301 0.000 0.917 540 R HN -0.023 nan 8.270 nan 0.000 0.407 541 P HA -0.037 nan 4.420 nan 0.000 0.269 541 P C -1.160 176.112 177.300 -0.048 0.000 1.211 541 P CA 0.436 63.456 63.100 -0.133 0.000 0.781 541 P CB 0.553 32.155 31.700 -0.163 0.000 0.877 542 K N 0.894 121.312 120.400 0.029 0.000 2.468 542 K HA 0.259 4.587 4.320 0.015 0.000 0.252 542 K C -0.627 175.860 176.600 -0.188 0.000 0.932 542 K CA -0.811 55.469 56.287 -0.012 0.000 0.794 542 K CB 2.012 34.500 32.500 -0.020 0.000 1.241 542 K HN 0.367 nan 8.250 nan 0.000 0.428 543 Q N 2.871 122.387 119.800 -0.473 0.000 2.395 543 Q HA 0.151 4.500 4.340 0.015 0.000 0.271 543 Q C -2.186 173.623 176.000 -0.317 0.000 1.026 543 Q CA -1.264 54.036 55.803 -0.839 0.000 0.900 543 Q CB 0.487 28.734 28.738 -0.819 0.000 1.266 543 Q HN 0.201 nan 8.270 nan 0.000 0.430 544 P HA 0.139 nan 4.420 nan 0.000 0.285 544 P C -0.649 176.581 177.300 -0.117 0.000 1.259 544 P CA -0.372 62.656 63.100 -0.121 0.000 0.794 544 P CB 0.861 32.516 31.700 -0.075 0.000 0.940 545 N N 1.485 120.127 118.700 -0.097 0.000 2.415 545 N HA -0.013 4.736 4.740 0.015 0.000 0.176 545 N C 0.306 175.751 175.510 -0.109 0.000 1.042 545 N CA 0.507 53.486 53.050 -0.118 0.000 0.902 545 N CB -0.198 38.231 38.487 -0.095 0.000 0.986 545 N HN 0.391 nan 8.380 nan 0.000 0.447 546 Q N 0.000 119.754 119.800 -0.078 0.000 2.315 546 Q HA 0.000 4.349 4.340 0.015 0.000 0.214 546 Q CA 0.000 55.766 55.803 -0.062 0.000 1.022 546 Q CB 0.000 28.698 28.738 -0.067 0.000 1.108 546 Q HN 0.000 nan 8.270 nan 0.000 0.481