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 3ity_1_C DATA FIRST_RESID 3 DATA SEQUENCE EFRIAQDVVA RENDRRASAL KEDYEALGAN LARRGVDIEA VTAKVEKFFV DATA SEQUENCE AVPSWGVGTG GTRFARFPGT GEPRGIFDKL DDCAVIQQLT RATPNVSLHI DATA SEQUENCE PWDKADPKEL KARGDALGLG FDAMNSNTFS DAPGQAHSYK YGSLSHTNAA DATA SEQUENCE TRAQAVEHNL ECIEIGKAIG SKALTVWIGD GSNFPGQSNF TRAFERYLSA DATA SEQUENCE MAEIYKGLPD DWKLFSEHKM YEPAFYSTVV QDWGTNYLIA QTLGPKAQCL DATA SEQUENCE VDLGHHAPNT NIEMIVARLI QFGKLGGFHF NDSKYGDDDL DAGAIEPYRL DATA SEQUENCE FLVFNELVDA EARGVKGFHP AHMIDQSHNV TDPIESLINS ANEIRRAYAQ DATA SEQUENCE ALLVDRAALS GYQEDNDALM ATETLKRAYR TDVEPILAEA RRRTGGAVDP DATA SEQUENCE VATYRASGYR ARVAAERPAS VAGGGGII 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.182 176.600 -0.697 0.000 1.382 3 E CA 0.000 56.161 56.400 -0.399 0.000 0.976 3 E CB 0.000 29.602 29.700 -0.163 0.000 0.812 4 F N 1.468 121.431 119.950 0.022 0.000 2.828 4 F HA 0.319 4.846 4.527 -0.000 0.000 0.355 4 F C 1.035 176.858 175.800 0.039 0.000 1.200 4 F CA -0.795 57.217 58.000 0.018 0.000 1.062 4 F CB 0.988 39.996 39.000 0.013 0.000 1.351 4 F HN 0.239 nan 8.300 nan 0.000 0.504 5 R N 1.276 121.884 120.500 0.180 0.000 2.105 5 R HA -0.008 4.332 4.340 -0.000 0.000 0.239 5 R C 0.452 176.865 176.300 0.187 0.000 1.135 5 R CA 1.059 57.266 56.100 0.177 0.000 0.967 5 R CB -0.021 30.321 30.300 0.070 0.000 0.861 5 R HN 0.296 nan 8.270 nan 0.000 0.442 6 I N 0.972 121.625 120.570 0.138 0.000 2.362 6 I HA 0.245 4.415 4.170 -0.000 0.000 0.289 6 I C 0.168 176.336 176.117 0.084 0.000 0.994 6 I CA -1.745 59.614 61.300 0.099 0.000 1.158 6 I CB 1.087 39.111 38.000 0.042 0.000 1.315 6 I HN -0.079 nan 8.210 nan 0.000 0.451 7 A N 6.123 128.980 122.820 0.061 0.000 2.566 7 A HA 0.009 4.329 4.320 -0.000 0.000 0.245 7 A C 1.315 178.859 177.584 -0.066 0.000 1.056 7 A CA 0.178 52.223 52.037 0.014 0.000 0.757 7 A CB 0.024 19.032 19.000 0.014 0.000 0.979 7 A HN 0.834 nan 8.150 nan 0.000 0.508 8 Q N 1.118 120.818 119.800 -0.167 0.000 2.181 8 Q HA -0.225 4.115 4.340 -0.000 0.000 0.205 8 Q C 1.443 177.361 176.000 -0.138 0.000 0.980 8 Q CA 1.748 57.404 55.803 -0.246 0.000 0.862 8 Q CB -0.102 28.404 28.738 -0.388 0.000 0.905 8 Q HN 1.011 nan 8.270 nan 0.000 0.429 9 D N -0.170 120.175 120.400 -0.092 0.000 2.178 9 D HA -0.127 4.513 4.640 -0.000 0.000 0.202 9 D C 1.803 178.075 176.300 -0.047 0.000 0.974 9 D CA 1.049 55.012 54.000 -0.061 0.000 0.841 9 D CB -0.260 40.516 40.800 -0.041 0.000 0.953 9 D HN 0.126 nan 8.370 nan 0.000 0.478 10 V N 1.061 120.951 119.914 -0.040 0.000 2.358 10 V HA -0.197 3.923 4.120 -0.000 0.000 0.246 10 V C 2.980 179.056 176.094 -0.030 0.000 1.047 10 V CA 1.079 63.363 62.300 -0.027 0.000 1.035 10 V CB -0.323 31.491 31.823 -0.015 0.000 0.658 10 V HN 0.096 nan 8.190 nan 0.000 0.452 11 V N 0.538 120.426 119.914 -0.043 0.000 2.287 11 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 11 V C 2.740 178.807 176.094 -0.046 0.000 1.053 11 V CA 2.158 64.432 62.300 -0.043 0.000 1.027 11 V CB -1.215 30.569 31.823 -0.065 0.000 0.646 11 V HN 0.553 nan 8.190 nan 0.000 0.447 12 A N -0.273 122.512 122.820 -0.058 0.000 1.877 12 A HA -0.251 4.069 4.320 -0.000 0.000 0.216 12 A C 2.424 179.986 177.584 -0.038 0.000 1.186 12 A CA 2.043 54.049 52.037 -0.052 0.000 0.620 12 A CB -0.594 18.370 19.000 -0.059 0.000 0.822 12 A HN 0.456 nan 8.150 nan 0.000 0.443 13 R N -0.486 119.994 120.500 -0.034 0.000 2.080 13 R HA -0.163 4.177 4.340 -0.000 0.000 0.236 13 R C 1.841 178.129 176.300 -0.021 0.000 1.137 13 R CA 1.766 57.851 56.100 -0.025 0.000 0.943 13 R CB -0.238 30.049 30.300 -0.022 0.000 0.846 13 R HN 0.452 nan 8.270 nan 0.000 0.431 14 E N 0.111 120.300 120.200 -0.018 0.000 2.268 14 E HA -0.122 4.228 4.350 -0.000 0.000 0.195 14 E C 1.454 178.045 176.600 -0.015 0.000 0.995 14 E CA 0.882 57.275 56.400 -0.013 0.000 0.836 14 E CB -0.286 29.410 29.700 -0.006 0.000 0.763 14 E HN 0.518 nan 8.360 nan 0.000 0.491 15 N N 0.582 119.269 118.700 -0.021 0.000 2.207 15 N HA -0.094 4.646 4.740 -0.000 0.000 0.182 15 N C 1.235 176.730 175.510 -0.025 0.000 1.020 15 N CA 0.636 53.672 53.050 -0.025 0.000 0.858 15 N CB 0.156 38.624 38.487 -0.032 0.000 0.991 15 N HN 0.048 nan 8.380 nan 0.000 0.427 16 D N 0.952 121.337 120.400 -0.025 0.000 2.144 16 D HA -0.159 4.481 4.640 -0.000 0.000 0.199 16 D C 1.793 178.082 176.300 -0.018 0.000 0.984 16 D CA 0.777 54.763 54.000 -0.023 0.000 0.834 16 D CB -0.140 40.646 40.800 -0.023 0.000 0.955 16 D HN 0.232 nan 8.370 nan 0.000 0.465 17 R N 0.761 121.251 120.500 -0.016 0.000 2.193 17 R HA -0.043 4.296 4.340 -0.000 0.000 0.229 17 R C 1.445 177.738 176.300 -0.011 0.000 1.110 17 R CA 0.981 57.074 56.100 -0.012 0.000 0.988 17 R CB 0.212 30.506 30.300 -0.010 0.000 0.871 17 R HN 0.089 nan 8.270 nan 0.000 0.458 18 R N -1.387 119.105 120.500 -0.013 0.000 2.476 18 R HA 0.255 4.595 4.340 -0.000 0.000 0.276 18 R C 1.730 178.022 176.300 -0.014 0.000 0.941 18 R CA 0.397 56.490 56.100 -0.011 0.000 1.088 18 R CB 0.635 30.929 30.300 -0.009 0.000 1.216 18 R HN 0.089 nan 8.270 nan 0.000 0.533 19 A N 1.010 123.819 122.820 -0.019 0.000 1.908 19 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 19 A C 2.148 179.721 177.584 -0.018 0.000 1.181 19 A CA 2.120 54.143 52.037 -0.024 0.000 0.627 19 A CB -0.505 18.478 19.000 -0.028 0.000 0.818 19 A HN 0.257 nan 8.150 nan 0.000 0.445 20 S N -0.640 115.052 115.700 -0.012 0.000 2.348 20 S HA -0.045 4.425 4.470 -0.000 0.000 0.221 20 S C 2.235 176.835 174.600 -0.001 0.000 1.033 20 S CA 1.644 59.840 58.200 -0.007 0.000 1.010 20 S CB -0.519 62.677 63.200 -0.007 0.000 0.891 20 S HN 0.853 nan 8.310 nan 0.000 0.442 21 A N 1.343 124.162 122.820 -0.001 0.000 1.902 21 A HA -0.024 4.296 4.320 -0.000 0.000 0.217 21 A C 2.149 179.740 177.584 0.012 0.000 1.181 21 A CA 1.690 53.728 52.037 0.003 0.000 0.623 21 A CB -0.921 18.078 19.000 -0.001 0.000 0.818 21 A HN 0.563 nan 8.150 nan 0.000 0.443 22 L N 0.092 121.321 121.223 0.009 0.000 2.012 22 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 22 L C 2.280 179.179 176.870 0.049 0.000 1.073 22 L CA 2.713 57.567 54.840 0.022 0.000 0.748 22 L CB -0.643 41.412 42.059 -0.005 0.000 0.891 22 L HN 0.468 nan 8.230 nan 0.000 0.431 23 K N -0.915 119.499 120.400 0.023 0.000 2.063 23 K HA -0.200 4.120 4.320 -0.000 0.000 0.208 23 K C 1.964 178.607 176.600 0.071 0.000 1.048 23 K CA 1.567 57.878 56.287 0.040 0.000 0.928 23 K CB -0.047 32.459 32.500 0.009 0.000 0.713 23 K HN 0.373 nan 8.250 nan 0.000 0.442 24 E N 1.099 121.325 120.200 0.042 0.000 2.051 24 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 24 E C 1.794 178.417 176.600 0.038 0.000 0.991 24 E CA 1.215 57.634 56.400 0.032 0.000 0.799 24 E CB -0.258 29.450 29.700 0.014 0.000 0.748 24 E HN 0.421 nan 8.360 nan 0.000 0.449 25 D N -0.174 120.252 120.400 0.044 0.000 2.144 25 D HA -0.145 4.495 4.640 -0.000 0.000 0.200 25 D C 1.931 178.262 176.300 0.052 0.000 0.978 25 D CA 0.726 54.745 54.000 0.032 0.000 0.833 25 D CB -0.381 40.436 40.800 0.027 0.000 0.961 25 D HN 0.201 nan 8.370 nan 0.000 0.470 26 Y N 1.989 122.272 120.300 -0.027 0.000 2.200 26 Y HA -0.153 4.397 4.550 -0.000 0.000 0.290 26 Y C 2.156 178.041 175.900 -0.025 0.000 1.137 26 Y CA 1.580 59.663 58.100 -0.027 0.000 1.163 26 Y CB 0.091 38.537 38.460 -0.023 0.000 0.988 26 Y HN -0.047 nan 8.280 nan 0.000 0.518 27 E N -0.300 119.974 120.200 0.124 0.000 2.106 27 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 27 E C 2.327 178.905 176.600 -0.037 0.000 0.984 27 E CA 0.801 57.226 56.400 0.042 0.000 0.806 27 E CB -0.266 29.473 29.700 0.065 0.000 0.750 27 E HN 0.565 nan 8.360 nan 0.000 0.458 28 A N 1.502 124.302 122.820 -0.034 0.000 1.873 28 A HA -0.160 4.160 4.320 -0.000 0.000 0.215 28 A C 2.191 179.722 177.584 -0.088 0.000 1.186 28 A CA 1.031 53.038 52.037 -0.050 0.000 0.616 28 A CB -0.563 18.415 19.000 -0.037 0.000 0.823 28 A HN 0.226 nan 8.150 nan 0.000 0.442 29 L N 0.296 121.444 121.223 -0.125 0.000 2.083 29 L HA -0.019 4.321 4.340 -0.000 0.000 0.209 29 L C 2.349 179.097 176.870 -0.203 0.000 1.083 29 L CA 2.327 57.068 54.840 -0.166 0.000 0.752 29 L CB -1.120 40.817 42.059 -0.203 0.000 0.899 29 L HN 0.302 nan 8.230 nan 0.000 0.433 30 G N -0.967 107.672 108.800 -0.268 0.000 2.440 30 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.218 30 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.218 30 G C 1.600 176.421 174.900 -0.131 0.000 1.154 30 G CA 0.898 45.852 45.100 -0.243 0.000 0.767 30 G HN 0.648 nan 8.290 nan 0.000 0.552 31 A N 1.073 123.835 122.820 -0.096 0.000 1.902 31 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 31 A C 2.228 179.773 177.584 -0.064 0.000 1.181 31 A CA 1.908 53.907 52.037 -0.064 0.000 0.623 31 A CB -0.621 18.350 19.000 -0.047 0.000 0.818 31 A HN 0.455 nan 8.150 nan 0.000 0.443 32 N N 0.409 119.064 118.700 -0.075 0.000 2.084 32 N HA -0.133 4.607 4.740 -0.000 0.000 0.190 32 N C 1.774 177.242 175.510 -0.070 0.000 1.030 32 N CA 1.706 54.714 53.050 -0.069 0.000 0.849 32 N CB -0.278 38.163 38.487 -0.077 0.000 1.012 32 N HN 0.506 nan 8.380 nan 0.000 0.423 33 L N 0.769 121.939 121.223 -0.088 0.000 2.083 33 L HA -0.105 4.235 4.340 -0.000 0.000 0.209 33 L C 2.747 179.579 176.870 -0.063 0.000 1.083 33 L CA 1.149 55.940 54.840 -0.082 0.000 0.752 33 L CB -0.573 41.422 42.059 -0.108 0.000 0.899 33 L HN 0.190 nan 8.230 nan 0.000 0.433 34 A N 0.222 123.004 122.820 -0.062 0.000 1.908 34 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 34 A C 2.349 179.912 177.584 -0.036 0.000 1.181 34 A CA 1.482 53.492 52.037 -0.045 0.000 0.627 34 A CB -0.500 18.475 19.000 -0.041 0.000 0.818 34 A HN 0.327 nan 8.150 nan 0.000 0.445 35 R N -0.886 119.592 120.500 -0.037 0.000 2.193 35 R HA -0.035 4.305 4.340 -0.000 0.000 0.229 35 R C 1.454 177.738 176.300 -0.026 0.000 1.110 35 R CA 1.176 57.259 56.100 -0.029 0.000 0.988 35 R CB -0.154 30.128 30.300 -0.030 0.000 0.871 35 R HN 0.439 nan 8.270 nan 0.000 0.458 36 R N -0.433 120.048 120.500 -0.031 0.000 2.388 36 R HA 0.114 4.454 4.340 -0.000 0.000 0.247 36 R C 0.633 176.919 176.300 -0.023 0.000 0.931 36 R CA 0.410 56.495 56.100 -0.025 0.000 1.082 36 R CB 0.795 31.077 30.300 -0.031 0.000 1.135 36 R HN 0.267 nan 8.270 nan 0.000 0.525 37 G N 0.769 109.555 108.800 -0.024 0.000 2.198 37 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.260 37 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.260 37 G C -0.090 174.795 174.900 -0.025 0.000 1.025 37 G CA 0.229 45.316 45.100 -0.022 0.000 0.769 37 G HN 0.174 nan 8.290 nan 0.000 0.507 38 V N 0.063 119.957 119.914 -0.033 0.000 2.540 38 V HA 0.535 4.655 4.120 -0.000 0.000 0.302 38 V C -0.271 175.796 176.094 -0.045 0.000 1.035 38 V CA -0.628 61.648 62.300 -0.039 0.000 0.873 38 V CB 2.053 33.847 31.823 -0.048 0.000 0.992 38 V HN 0.346 nan 8.190 nan 0.000 0.428 39 D N 3.350 123.727 120.400 -0.037 0.000 2.411 39 D HA 0.212 4.852 4.640 -0.000 0.000 0.225 39 D C 1.006 177.281 176.300 -0.043 0.000 1.156 39 D CA -0.178 53.802 54.000 -0.033 0.000 0.874 39 D CB 0.984 41.775 40.800 -0.015 0.000 1.034 39 D HN 0.526 nan 8.370 nan 0.000 0.502 40 I N 2.945 123.470 120.570 -0.074 0.000 2.315 40 I HA -0.274 3.896 4.170 -0.000 0.000 0.251 40 I C 1.760 177.867 176.117 -0.016 0.000 1.125 40 I CA 1.382 62.617 61.300 -0.109 0.000 1.392 40 I CB 0.247 38.085 38.000 -0.270 0.000 1.065 40 I HN 0.446 nan 8.210 nan 0.000 0.424 41 E N 1.338 121.558 120.200 0.033 0.000 2.110 41 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 41 E C 1.987 178.618 176.600 0.051 0.000 0.988 41 E CA 1.686 58.136 56.400 0.083 0.000 0.804 41 E CB -0.301 29.443 29.700 0.073 0.000 0.745 41 E HN 0.556 nan 8.360 nan 0.000 0.458 42 A N 0.034 122.867 122.820 0.021 0.000 1.933 42 A HA -0.112 4.207 4.320 -0.000 0.000 0.218 42 A C 2.451 180.039 177.584 0.006 0.000 1.175 42 A CA 1.612 53.657 52.037 0.013 0.000 0.628 42 A CB -0.620 18.380 19.000 0.000 0.000 0.814 42 A HN 0.201 nan 8.150 nan 0.000 0.444 43 V N -0.523 119.383 119.914 -0.012 0.000 2.323 43 V HA -0.194 3.926 4.120 -0.000 0.000 0.244 43 V C 2.701 178.796 176.094 0.002 0.000 1.041 43 V CA 2.381 64.659 62.300 -0.038 0.000 1.025 43 V CB -1.388 30.392 31.823 -0.072 0.000 0.656 43 V HN 0.568 nan 8.190 nan 0.000 0.451 44 T N 0.731 115.313 114.554 0.046 0.000 2.759 44 T HA -0.198 4.152 4.350 -0.000 0.000 0.269 44 T C 2.064 176.805 174.700 0.069 0.000 1.042 44 T CA 1.676 63.828 62.100 0.086 0.000 1.140 44 T CB -0.473 68.496 68.868 0.168 0.000 0.864 44 T HN 0.566 nan 8.240 nan 0.000 0.455 45 A N 1.573 124.429 122.820 0.061 0.000 1.940 45 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 45 A C 2.281 179.902 177.584 0.062 0.000 1.176 45 A CA 1.568 53.638 52.037 0.055 0.000 0.631 45 A CB -0.372 18.657 19.000 0.048 0.000 0.814 45 A HN 0.462 nan 8.150 nan 0.000 0.446 46 K N -0.673 119.773 120.400 0.077 0.000 2.116 46 K HA 0.033 4.353 4.320 -0.000 0.000 0.203 46 K C 1.863 178.595 176.600 0.220 0.000 1.052 46 K CA 1.045 57.416 56.287 0.140 0.000 0.952 46 K CB -0.237 32.351 32.500 0.146 0.000 0.729 46 K HN 0.280 nan 8.250 nan 0.000 0.446 47 V N 2.306 122.328 119.914 0.179 0.000 2.332 47 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 47 V C 1.839 177.984 176.094 0.084 0.000 1.055 47 V CA 1.830 64.245 62.300 0.191 0.000 1.038 47 V CB -0.464 31.411 31.823 0.088 0.000 0.651 47 V HN 0.349 nan 8.190 nan 0.000 0.450 48 E N -0.060 120.170 120.200 0.049 0.000 2.267 48 E HA -0.223 4.127 4.350 -0.000 0.000 0.197 48 E C 1.745 178.295 176.600 -0.082 0.000 0.998 48 E CA 0.957 57.372 56.400 0.025 0.000 0.830 48 E CB -0.125 29.604 29.700 0.048 0.000 0.751 48 E HN 0.598 nan 8.360 nan 0.000 0.491 49 K N -0.020 120.272 120.400 -0.181 0.000 2.372 49 K HA 0.100 4.420 4.320 -0.000 0.000 0.200 49 K C -0.174 175.828 176.600 -0.996 0.000 1.022 49 K CA -0.326 55.662 56.287 -0.497 0.000 1.125 49 K CB 0.339 32.735 32.500 -0.173 0.000 0.855 49 K HN -0.031 nan 8.250 nan 0.000 0.524 50 F N 1.487 120.942 119.950 -0.825 0.000 2.411 50 F HA 0.327 4.854 4.527 -0.000 0.000 0.355 50 F C -0.649 174.717 175.800 -0.723 0.000 1.117 50 F CA -0.962 56.575 58.000 -0.771 0.000 1.139 50 F CB 0.376 38.942 39.000 -0.723 0.000 1.120 50 F HN -0.222 nan 8.300 nan 0.000 0.493 51 F N 4.958 124.508 119.950 -0.666 0.000 2.561 51 F HA 0.713 5.240 4.527 -0.000 0.000 0.321 51 F C -0.617 174.939 175.800 -0.408 0.000 1.065 51 F CA -1.447 56.336 58.000 -0.361 0.000 0.934 51 F CB 1.609 40.471 39.000 -0.231 0.000 1.215 51 F HN 0.225 nan 8.300 nan 0.000 0.471 52 V N 1.585 121.547 119.914 0.080 0.000 2.733 52 V HA 0.841 4.961 4.120 -0.000 0.000 0.306 52 V C -0.687 175.449 176.094 0.071 0.000 1.084 52 V CA -0.811 61.552 62.300 0.105 0.000 0.905 52 V CB 1.524 33.448 31.823 0.168 0.000 1.010 52 V HN 1.078 nan 8.190 nan 0.000 0.424 53 A N 5.067 127.923 122.820 0.060 0.000 2.445 53 A HA 0.614 4.934 4.320 -0.000 0.000 0.242 53 A C -0.185 177.377 177.584 -0.037 0.000 1.075 53 A CA 0.244 52.280 52.037 -0.001 0.000 0.777 53 A CB 1.063 20.068 19.000 0.007 0.000 1.013 53 A HN 1.579 nan 8.150 nan 0.000 0.493 54 V N 4.053 123.919 119.914 -0.081 0.000 2.435 54 V HA 0.583 4.703 4.120 -0.000 0.000 0.290 54 V C -2.332 173.626 176.094 -0.227 0.000 1.030 54 V CA -2.298 59.922 62.300 -0.133 0.000 0.881 54 V CB 1.972 33.729 31.823 -0.111 0.000 0.983 54 V HN 0.840 nan 8.190 nan 0.000 0.445 55 P HA 0.163 nan 4.420 nan 0.000 0.282 55 P C 0.743 177.682 177.300 -0.602 0.000 1.262 55 P CA 0.046 62.600 63.100 -0.909 0.000 0.773 55 P CB 1.535 32.243 31.700 -1.653 0.000 0.879 56 S N 3.345 118.911 115.700 -0.223 0.000 2.383 56 S HA -0.198 4.272 4.470 -0.000 0.000 0.229 56 S C 1.557 176.243 174.600 0.144 0.000 1.030 56 S CA 0.987 59.234 58.200 0.078 0.000 1.002 56 S CB -1.509 61.870 63.200 0.297 0.000 0.829 56 S HN 0.694 nan 8.310 nan 0.000 0.467 57 W N 1.743 123.175 121.300 0.220 0.000 2.937 57 W HA 0.519 5.179 4.660 -0.000 0.000 0.245 57 W C 1.821 178.408 176.519 0.113 0.000 1.306 57 W CA -0.201 57.240 57.345 0.159 0.000 1.470 57 W CB -0.773 28.848 29.460 0.268 0.000 1.132 57 W HN 0.211 nan 8.180 nan 0.000 0.675 58 G N 1.461 110.104 108.800 -0.261 0.000 2.572 58 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.216 58 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.216 58 G C 1.223 176.186 174.900 0.105 0.000 1.133 58 G CA 1.173 46.224 45.100 -0.081 0.000 0.791 58 G HN 0.434 nan 8.290 nan 0.000 0.538 59 V N -1.555 118.385 119.914 0.043 0.000 3.461 59 V HA 0.418 4.538 4.120 -0.000 0.000 0.267 59 V C 1.240 177.385 176.094 0.086 0.000 1.186 59 V CA 0.096 62.423 62.300 0.045 0.000 1.154 59 V CB -0.566 31.277 31.823 0.032 0.000 0.802 59 V HN 0.204 nan 8.190 nan 0.000 0.474 60 G N 0.004 108.868 108.800 0.106 0.000 2.437 60 G HA2 0.491 4.451 3.960 -0.000 0.000 0.319 60 G HA3 0.491 4.451 3.960 -0.000 0.000 0.319 60 G C -0.326 174.645 174.900 0.118 0.000 1.158 60 G CA -0.372 44.783 45.100 0.092 0.000 0.899 60 G HN 0.188 nan 8.290 nan 0.000 0.502 61 T N 0.693 115.308 114.554 0.102 0.000 2.870 61 T HA 0.462 4.812 4.350 -0.000 0.000 0.300 61 T C 0.970 175.726 174.700 0.093 0.000 0.989 61 T CA 0.474 62.646 62.100 0.120 0.000 1.139 61 T CB 1.126 70.064 68.868 0.116 0.000 0.920 61 T HN 0.706 nan 8.240 nan 0.000 0.537 62 G N 1.075 109.936 108.800 0.102 0.000 2.531 62 G HA2 0.741 4.701 3.960 -0.000 0.000 0.313 62 G HA3 0.741 4.701 3.960 -0.000 0.000 0.313 62 G C -0.075 174.868 174.900 0.073 0.000 1.238 62 G CA -0.390 44.750 45.100 0.067 0.000 0.994 62 G HN 0.977 nan 8.290 nan 0.000 0.493 63 G N -1.928 106.904 108.800 0.053 0.000 2.682 63 G HA2 0.711 4.670 3.960 -0.000 0.000 0.303 63 G HA3 0.711 4.670 3.960 -0.000 0.000 0.303 63 G C -0.441 174.497 174.900 0.063 0.000 1.341 63 G CA 0.383 45.518 45.100 0.059 0.000 0.784 63 G HN 1.143 nan 8.290 nan 0.000 0.497 64 T N -2.974 111.626 114.554 0.077 0.000 2.841 64 T HA 0.455 4.805 4.350 -0.000 0.000 0.276 64 T C 1.394 176.102 174.700 0.013 0.000 1.003 64 T CA -0.177 61.977 62.100 0.091 0.000 0.995 64 T CB 1.705 70.700 68.868 0.211 0.000 1.260 64 T HN 0.794 nan 8.240 nan 0.000 0.581 65 R N -0.614 119.838 120.500 -0.080 0.000 2.280 65 R HA 0.117 4.457 4.340 -0.000 0.000 0.207 65 R C 1.119 177.218 176.300 -0.335 0.000 1.043 65 R CA 1.023 56.984 56.100 -0.232 0.000 1.006 65 R CB -0.691 29.403 30.300 -0.343 0.000 0.885 65 R HN 0.502 nan 8.270 nan 0.000 0.467 66 F N 0.953 120.908 119.950 0.009 0.000 2.387 66 F HA 0.380 4.907 4.527 -0.000 0.000 0.294 66 F C 1.105 176.872 175.800 -0.054 0.000 1.093 66 F CA 0.591 58.591 58.000 -0.001 0.000 1.420 66 F CB 0.379 39.398 39.000 0.030 0.000 1.086 66 F HN 0.222 nan 8.300 nan 0.000 0.531 67 A N -0.413 122.436 122.820 0.048 0.000 2.549 67 A HA 0.628 4.948 4.320 -0.000 0.000 0.291 67 A C -1.245 176.146 177.584 -0.321 0.000 1.034 67 A CA -0.873 51.033 52.037 -0.218 0.000 0.655 67 A CB 0.928 19.679 19.000 -0.415 0.000 1.299 67 A HN 0.047 nan 8.150 nan 0.000 0.427 68 R N 0.213 120.414 120.500 -0.497 0.000 2.532 68 R HA 0.690 5.030 4.340 -0.000 0.000 0.297 68 R C -2.111 173.904 176.300 -0.475 0.000 0.984 68 R CA -0.483 55.422 56.100 -0.325 0.000 0.884 68 R CB 0.874 31.090 30.300 -0.141 0.000 1.182 68 R HN 0.587 nan 8.270 nan 0.000 0.442 69 F N 5.731 125.712 119.950 0.051 0.000 2.371 69 F HA 0.341 4.868 4.527 -0.000 0.000 0.343 69 F C -1.644 174.184 175.800 0.046 0.000 1.150 69 F CA -2.035 55.992 58.000 0.046 0.000 1.220 69 F CB 0.979 40.008 39.000 0.048 0.000 1.475 69 F HN 0.296 nan 8.300 nan 0.000 0.521 70 P HA 0.156 nan 4.420 nan 0.000 0.268 70 P C 0.387 177.759 177.300 0.119 0.000 1.208 70 P CA 0.123 63.290 63.100 0.112 0.000 0.777 70 P CB 1.356 33.095 31.700 0.065 0.000 0.875 71 G N 0.964 109.825 108.800 0.102 0.000 2.606 71 G HA2 0.538 4.498 3.960 -0.000 0.000 0.262 71 G HA3 0.538 4.498 3.960 -0.000 0.000 0.262 71 G C -0.336 174.607 174.900 0.072 0.000 1.394 71 G CA -0.376 44.778 45.100 0.090 0.000 1.044 71 G HN 0.670 nan 8.290 nan 0.000 0.553 72 T N -3.564 111.027 114.554 0.063 0.000 2.918 72 T HA 0.472 4.822 4.350 -0.000 0.000 0.283 72 T C 1.077 175.803 174.700 0.044 0.000 1.001 72 T CA 0.635 62.762 62.100 0.045 0.000 1.041 72 T CB 1.139 70.026 68.868 0.032 0.000 1.028 72 T HN 2.161 nan 8.240 nan 0.000 0.511 73 G N 1.503 110.319 108.800 0.027 0.000 2.338 73 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.296 73 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.296 73 G C -0.104 174.823 174.900 0.045 0.000 1.040 73 G CA -0.231 44.881 45.100 0.020 0.000 1.004 73 G HN 0.872 nan 8.290 nan 0.000 0.509 74 E N 0.827 121.056 120.200 0.048 0.000 2.360 74 E HA 0.215 4.565 4.350 -0.000 0.000 0.269 74 E C -1.679 174.955 176.600 0.057 0.000 1.022 74 E CA -1.498 54.936 56.400 0.057 0.000 0.887 74 E CB 0.875 30.603 29.700 0.047 0.000 0.990 74 E HN 0.351 nan 8.360 nan 0.000 0.426 75 P HA 0.097 nan 4.420 nan 0.000 0.268 75 P C 0.136 177.474 177.300 0.064 0.000 1.204 75 P CA 0.068 63.215 63.100 0.078 0.000 0.768 75 P CB 0.838 32.593 31.700 0.093 0.000 0.842 76 R N 1.629 122.173 120.500 0.074 0.000 2.127 76 R HA 0.210 4.550 4.340 -0.000 0.000 0.217 76 R C 1.371 177.717 176.300 0.076 0.000 1.074 76 R CA 1.202 57.343 56.100 0.067 0.000 0.991 76 R CB 0.005 30.349 30.300 0.074 0.000 0.895 76 R HN 0.684 nan 8.270 nan 0.000 0.450 77 G N -0.895 107.967 108.800 0.102 0.000 2.634 77 G HA2 0.138 4.098 3.960 -0.000 0.000 0.309 77 G HA3 0.138 4.098 3.960 -0.000 0.000 0.309 77 G C -0.183 174.773 174.900 0.094 0.000 1.299 77 G CA -0.679 44.483 45.100 0.104 0.000 0.798 77 G HN -0.017 nan 8.290 nan 0.000 0.490 78 I N -0.346 120.241 120.570 0.029 0.000 2.194 78 I HA -0.031 4.139 4.170 -0.000 0.000 0.246 78 I C 2.315 178.367 176.117 -0.109 0.000 1.093 78 I CA 1.720 62.980 61.300 -0.067 0.000 1.355 78 I CB -0.441 37.426 38.000 -0.223 0.000 1.046 78 I HN 0.387 nan 8.210 nan 0.000 0.413 79 F N 0.794 120.816 119.950 0.119 0.000 2.134 79 F HA -0.185 4.342 4.527 0.000 0.000 0.299 79 F C 2.381 178.241 175.800 0.101 0.000 1.097 79 F CA 1.672 59.736 58.000 0.107 0.000 1.264 79 F CB -0.994 38.058 39.000 0.086 0.000 1.001 79 F HN 0.121 nan 8.300 nan 0.000 0.479 80 D N 0.178 120.727 120.400 0.249 0.000 2.144 80 D HA -0.119 4.521 4.640 -0.000 0.000 0.200 80 D C 2.125 178.521 176.300 0.159 0.000 0.978 80 D CA 1.071 55.181 54.000 0.183 0.000 0.833 80 D CB -0.261 40.625 40.800 0.143 0.000 0.961 80 D HN 0.243 nan 8.370 nan 0.000 0.470 81 K N 0.214 120.694 120.400 0.133 0.000 2.097 81 K HA -0.047 4.273 4.320 -0.000 0.000 0.206 81 K C 2.268 178.928 176.600 0.100 0.000 1.049 81 K CA 0.557 56.911 56.287 0.112 0.000 0.933 81 K CB -0.072 32.495 32.500 0.110 0.000 0.717 81 K HN 0.159 nan 8.250 nan 0.000 0.442 82 L N 1.038 122.327 121.223 0.109 0.000 2.093 82 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 82 L C 1.809 178.734 176.870 0.091 0.000 1.085 82 L CA 1.003 55.899 54.840 0.094 0.000 0.755 82 L CB -0.432 41.704 42.059 0.128 0.000 0.904 82 L HN 0.183 nan 8.230 nan 0.000 0.435 83 D N 0.081 120.564 120.400 0.139 0.000 2.144 83 D HA -0.170 4.470 4.640 -0.000 0.000 0.199 83 D C 1.732 178.122 176.300 0.150 0.000 0.984 83 D CA 1.181 55.274 54.000 0.155 0.000 0.834 83 D CB -0.104 40.819 40.800 0.205 0.000 0.955 83 D HN 0.304 nan 8.370 nan 0.000 0.465 84 D N -0.342 120.152 120.400 0.155 0.000 2.149 84 D HA -0.065 4.575 4.640 -0.000 0.000 0.201 84 D C 2.185 178.482 176.300 -0.005 0.000 0.972 84 D CA 0.398 54.469 54.000 0.119 0.000 0.835 84 D CB -0.515 40.378 40.800 0.155 0.000 0.966 84 D HN 0.196 nan 8.370 nan 0.000 0.476 85 C N 1.139 120.437 119.300 -0.003 0.000 2.425 85 C HA -0.018 4.442 4.460 -0.000 0.000 0.277 85 C C 2.871 177.819 174.990 -0.070 0.000 1.280 85 C CA 0.688 59.676 59.018 -0.049 0.000 1.744 85 C CB -0.981 26.732 27.740 -0.044 0.000 1.989 85 C HN 0.358 nan 8.230 nan 0.000 0.491 86 A N 0.231 123.021 122.820 -0.051 0.000 1.978 86 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 86 A C 2.255 179.795 177.584 -0.075 0.000 1.170 86 A CA 2.080 54.081 52.037 -0.060 0.000 0.636 86 A CB -0.621 18.360 19.000 -0.031 0.000 0.810 86 A HN 0.393 nan 8.150 nan 0.000 0.448 87 V N 0.165 120.006 119.914 -0.123 0.000 2.343 87 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 87 V C 2.406 178.423 176.094 -0.128 0.000 1.051 87 V CA 2.034 64.227 62.300 -0.179 0.000 1.036 87 V CB -0.659 30.937 31.823 -0.379 0.000 0.654 87 V HN 0.597 nan 8.190 nan 0.000 0.451 88 I N -0.000 120.489 120.570 -0.135 0.000 2.226 88 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 88 I C 2.641 178.712 176.117 -0.076 0.000 1.100 88 I CA 1.844 63.071 61.300 -0.121 0.000 1.374 88 I CB -0.406 37.520 38.000 -0.124 0.000 1.057 88 I HN 0.359 nan 8.210 nan 0.000 0.413 89 Q N 1.144 120.901 119.800 -0.071 0.000 2.079 89 Q HA -0.249 4.091 4.340 -0.000 0.000 0.200 89 Q C 2.131 178.116 176.000 -0.025 0.000 0.974 89 Q CA 1.731 57.501 55.803 -0.056 0.000 0.840 89 Q CB -0.392 28.293 28.738 -0.087 0.000 0.898 89 Q HN 0.472 nan 8.270 nan 0.000 0.430 90 Q N -0.602 119.189 119.800 -0.016 0.000 2.084 90 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 90 Q C 1.938 177.950 176.000 0.021 0.000 0.978 90 Q CA 1.614 57.435 55.803 0.030 0.000 0.844 90 Q CB -0.033 28.744 28.738 0.065 0.000 0.898 90 Q HN 0.515 nan 8.270 nan 0.000 0.426 91 L N -0.521 120.701 121.223 -0.003 0.000 2.162 91 L HA -0.050 4.290 4.340 -0.000 0.000 0.205 91 L C 2.542 179.411 176.870 -0.001 0.000 1.086 91 L CA 1.502 56.341 54.840 -0.002 0.000 0.778 91 L CB -0.348 41.706 42.059 -0.009 0.000 0.928 91 L HN 0.365 nan 8.230 nan 0.000 0.446 92 T N -4.971 109.580 114.554 -0.005 0.000 3.040 92 T HA 0.056 4.406 4.350 -0.000 0.000 0.252 92 T C 1.159 175.886 174.700 0.044 0.000 1.064 92 T CA -0.338 61.768 62.100 0.010 0.000 1.110 92 T CB 0.224 69.091 68.868 -0.002 0.000 0.921 92 T HN 0.100 nan 8.240 nan 0.000 0.480 93 R N 0.358 120.885 120.500 0.045 0.000 3.863 93 R HA -0.160 4.180 4.340 -0.000 0.000 0.313 93 R C 0.904 177.315 176.300 0.184 0.000 1.202 93 R CA 0.881 57.032 56.100 0.084 0.000 0.852 93 R CB -2.396 27.962 30.300 0.098 0.000 1.292 93 R HN 0.713 nan 8.270 nan 0.000 0.519 94 A N -0.257 122.656 122.820 0.154 0.000 2.431 94 A HA 0.161 4.481 4.320 -0.000 0.000 0.239 94 A C 0.893 178.599 177.584 0.204 0.000 1.230 94 A CA 0.889 53.081 52.037 0.258 0.000 0.928 94 A CB 0.449 19.543 19.000 0.157 0.000 1.006 94 A HN 0.299 nan 8.150 nan 0.000 0.520 95 T N -2.606 111.979 114.554 0.052 0.000 3.585 95 T HA 0.336 4.686 4.350 -0.000 0.000 0.252 95 T C -1.854 172.764 174.700 -0.136 0.000 1.382 95 T CA -0.986 61.096 62.100 -0.030 0.000 1.584 95 T CB 0.981 69.826 68.868 -0.039 0.000 0.892 95 T HN 0.100 nan 8.240 nan 0.000 0.671 96 P HA -0.007 nan 4.420 nan 0.000 0.223 96 P C -0.222 176.909 177.300 -0.282 0.000 1.151 96 P CA 0.571 63.469 63.100 -0.337 0.000 0.787 96 P CB 0.235 31.575 31.700 -0.600 0.000 0.788 97 N N -0.255 118.308 118.700 -0.227 0.000 2.314 97 N HA 0.325 5.065 4.740 -0.000 0.000 0.304 97 N C -0.859 174.569 175.510 -0.136 0.000 1.073 97 N CA -0.605 52.327 53.050 -0.195 0.000 0.822 97 N CB 2.781 41.184 38.487 -0.140 0.000 1.280 97 N HN -0.236 nan 8.380 nan 0.000 0.489 98 V N 0.677 120.511 119.914 -0.133 0.000 2.513 98 V HA 0.342 4.462 4.120 -0.000 0.000 0.299 98 V C 0.299 176.457 176.094 0.107 0.000 1.035 98 V CA -0.628 61.652 62.300 -0.033 0.000 0.889 98 V CB 1.845 33.653 31.823 -0.025 0.000 0.988 98 V HN 0.584 nan 8.190 nan 0.000 0.440 99 S N 4.142 119.895 115.700 0.089 0.000 2.438 99 S HA 0.641 5.111 4.470 -0.000 0.000 0.293 99 S C -0.456 174.337 174.600 0.323 0.000 1.141 99 S CA -0.420 57.892 58.200 0.187 0.000 1.080 99 S CB 0.467 63.758 63.200 0.152 0.000 0.978 99 S HN 0.417 nan 8.310 nan 0.000 0.479 100 L N 4.158 125.579 121.223 0.331 0.000 2.379 100 L HA 0.478 4.818 4.340 -0.000 0.000 0.269 100 L C 0.424 177.523 176.870 0.382 0.000 1.084 100 L CA -0.082 54.969 54.840 0.352 0.000 0.802 100 L CB 0.680 42.845 42.059 0.177 0.000 1.175 100 L HN 0.594 nan 8.230 nan 0.000 0.448 101 H N 3.365 122.639 119.070 0.340 0.000 2.547 101 H HA 0.483 5.039 4.556 -0.000 0.000 0.342 101 H C -1.097 174.236 175.328 0.008 0.000 1.048 101 H CA -0.571 55.545 56.048 0.112 0.000 1.204 101 H CB 1.471 31.258 29.762 0.040 0.000 1.493 101 H HN 0.223 nan 8.280 nan 0.000 0.511 102 I N 6.822 127.415 120.570 0.039 0.000 2.460 102 I HA 0.195 4.365 4.170 -0.000 0.000 0.298 102 I C -1.613 174.514 176.117 0.017 0.000 0.989 102 I CA -2.732 58.597 61.300 0.048 0.000 1.173 102 I CB 1.736 39.730 38.000 -0.010 0.000 1.338 102 I HN 0.465 nan 8.210 nan 0.000 0.456 103 P HA -0.027 nan 4.420 nan 0.000 0.249 103 P C 1.105 178.516 177.300 0.186 0.000 1.229 103 P CA 0.437 63.587 63.100 0.084 0.000 0.788 103 P CB 0.215 31.965 31.700 0.082 0.000 1.072 104 W N 1.994 123.353 121.300 0.098 0.000 2.318 104 W HA -0.123 4.537 4.660 0.000 0.000 0.313 104 W C 1.016 177.585 176.519 0.083 0.000 1.221 104 W CA 1.188 58.581 57.345 0.080 0.000 1.266 104 W CB -1.791 27.717 29.460 0.081 0.000 1.150 104 W HN 0.116 nan 8.180 nan 0.000 0.496 105 D N -0.214 120.384 120.400 0.330 0.000 2.358 105 D HA 0.017 4.657 4.640 -0.000 0.000 0.224 105 D C 0.384 176.724 176.300 0.066 0.000 1.123 105 D CA 0.115 54.218 54.000 0.172 0.000 0.833 105 D CB -0.337 40.571 40.800 0.181 0.000 0.946 105 D HN 0.076 nan 8.370 nan 0.000 0.505 106 K N 1.249 121.704 120.400 0.091 0.000 2.447 106 K HA 0.295 4.615 4.320 -0.000 0.000 0.281 106 K C -0.418 176.206 176.600 0.040 0.000 1.031 106 K CA 0.076 56.394 56.287 0.051 0.000 1.019 106 K CB 0.343 32.884 32.500 0.068 0.000 0.918 106 K HN 0.079 nan 8.250 nan 0.000 0.476 107 A N 3.623 126.455 122.820 0.019 0.000 2.515 107 A HA 0.170 4.490 4.320 -0.000 0.000 0.292 107 A C -1.680 175.940 177.584 0.062 0.000 1.065 107 A CA -0.906 51.170 52.037 0.064 0.000 0.641 107 A CB 0.687 19.711 19.000 0.041 0.000 1.306 107 A HN 0.777 nan 8.150 nan 0.000 0.441 108 D N 0.716 121.189 120.400 0.121 0.000 2.412 108 D HA 0.340 4.980 4.640 -0.000 0.000 0.257 108 D C -1.523 174.818 176.300 0.069 0.000 1.217 108 D CA -0.843 53.211 54.000 0.089 0.000 0.897 108 D CB 0.872 41.734 40.800 0.104 0.000 1.132 108 D HN 0.113 nan 8.370 nan 0.000 0.493 109 P HA -0.208 nan 4.420 nan 0.000 0.217 109 P C 0.754 178.062 177.300 0.013 0.000 1.148 109 P CA 1.534 64.617 63.100 -0.028 0.000 0.834 109 P CB 0.181 31.860 31.700 -0.034 0.000 0.783 110 K N -0.398 120.029 120.400 0.045 0.000 2.057 110 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 110 K C 2.059 178.721 176.600 0.104 0.000 1.050 110 K CA 1.230 57.554 56.287 0.062 0.000 0.935 110 K CB -0.299 32.230 32.500 0.048 0.000 0.715 110 K HN 0.284 nan 8.250 nan 0.000 0.439 111 E N 1.002 121.289 120.200 0.146 0.000 2.072 111 E HA -0.119 4.231 4.350 -0.000 0.000 0.190 111 E C 2.139 178.949 176.600 0.350 0.000 0.982 111 E CA 0.723 57.259 56.400 0.227 0.000 0.803 111 E CB -0.071 29.801 29.700 0.287 0.000 0.755 111 E HN 0.192 nan 8.360 nan 0.000 0.453 112 L N 0.974 122.366 121.223 0.282 0.000 1.990 112 L HA -0.248 4.092 4.340 -0.000 0.000 0.213 112 L C 2.592 179.663 176.870 0.335 0.000 1.072 112 L CA 1.264 56.224 54.840 0.200 0.000 0.755 112 L CB -0.436 41.535 42.059 -0.146 0.000 0.889 112 L HN 0.031 nan 8.230 nan 0.000 0.432 113 K N 0.345 120.881 120.400 0.227 0.000 2.057 113 K HA -0.122 4.198 4.320 -0.000 0.000 0.207 113 K C 2.003 178.751 176.600 0.246 0.000 1.049 113 K CA 1.547 58.030 56.287 0.327 0.000 0.931 113 K CB -0.380 32.225 32.500 0.175 0.000 0.714 113 K HN 0.264 nan 8.250 nan 0.000 0.440 114 A N 0.429 123.359 122.820 0.184 0.000 1.902 114 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 114 A C 2.183 179.847 177.584 0.134 0.000 1.181 114 A CA 1.790 53.903 52.037 0.128 0.000 0.623 114 A CB -0.542 18.517 19.000 0.098 0.000 0.818 114 A HN 0.276 nan 8.150 nan 0.000 0.443 115 R N 0.027 120.654 120.500 0.210 0.000 2.075 115 R HA -0.033 4.307 4.340 -0.000 0.000 0.232 115 R C 2.185 178.564 176.300 0.133 0.000 1.126 115 R CA 1.854 58.076 56.100 0.204 0.000 0.963 115 R CB -1.385 29.139 30.300 0.373 0.000 0.858 115 R HN 0.394 nan 8.270 nan 0.000 0.435 116 G N 0.461 109.355 108.800 0.156 0.000 2.446 116 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.217 116 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.217 116 G C 1.046 175.902 174.900 -0.073 0.000 1.168 116 G CA 1.076 46.145 45.100 -0.052 0.000 0.771 116 G HN 0.350 nan 8.290 nan 0.000 0.551 117 D N 1.117 121.513 120.400 -0.007 0.000 2.123 117 D HA -0.107 4.533 4.640 -0.000 0.000 0.196 117 D C 2.829 179.098 176.300 -0.051 0.000 0.992 117 D CA 1.385 55.367 54.000 -0.029 0.000 0.833 117 D CB -0.441 40.365 40.800 0.009 0.000 0.954 117 D HN 0.328 nan 8.370 nan 0.000 0.455 118 A N 0.568 123.370 122.820 -0.031 0.000 1.972 118 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 118 A C 2.311 179.833 177.584 -0.104 0.000 1.169 118 A CA 0.813 52.815 52.037 -0.058 0.000 0.635 118 A CB -0.564 18.421 19.000 -0.025 0.000 0.810 118 A HN 0.214 nan 8.150 nan 0.000 0.446 119 L N -1.365 119.808 121.223 -0.083 0.000 2.558 119 L HA 0.210 4.550 4.340 -0.000 0.000 0.225 119 L C 1.500 178.289 176.870 -0.135 0.000 1.128 119 L CA 0.478 55.256 54.840 -0.103 0.000 0.868 119 L CB -0.166 41.860 42.059 -0.055 0.000 1.006 119 L HN 0.560 nan 8.230 nan 0.000 0.454 120 G N 1.097 109.813 108.800 -0.139 0.000 2.182 120 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.248 120 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.248 120 G C -0.214 174.581 174.900 -0.175 0.000 1.042 120 G CA -0.136 44.878 45.100 -0.144 0.000 0.775 120 G HN 0.217 nan 8.290 nan 0.000 0.501 121 L N -0.278 120.815 121.223 -0.216 0.000 2.362 121 L HA 0.803 5.143 4.340 -0.000 0.000 0.271 121 L C 0.991 177.596 176.870 -0.442 0.000 1.002 121 L CA -0.560 54.094 54.840 -0.309 0.000 0.818 121 L CB 2.030 43.896 42.059 -0.321 0.000 1.298 121 L HN 0.241 nan 8.230 nan 0.000 0.420 122 G N 0.699 109.235 108.800 -0.441 0.000 2.705 122 G HA2 0.698 4.658 3.960 -0.000 0.000 0.299 122 G HA3 0.698 4.658 3.960 -0.000 0.000 0.299 122 G C -1.476 173.048 174.900 -0.626 0.000 1.315 122 G CA -0.356 44.485 45.100 -0.432 0.000 1.045 122 G HN 0.253 nan 8.290 nan 0.000 0.517 123 F N 0.009 119.933 119.950 -0.043 0.000 2.493 123 F HA 0.371 4.898 4.527 -0.000 0.000 0.329 123 F C 0.414 176.185 175.800 -0.049 0.000 1.126 123 F CA -0.893 57.089 58.000 -0.030 0.000 0.937 123 F CB 2.134 41.130 39.000 -0.007 0.000 1.146 123 F HN 0.366 nan 8.300 nan 0.000 0.442 124 D N 1.202 121.684 120.400 0.135 0.000 2.511 124 D HA 0.542 5.182 4.640 -0.000 0.000 0.283 124 D C -0.162 176.167 176.300 0.048 0.000 1.198 124 D CA -0.344 53.688 54.000 0.054 0.000 1.097 124 D CB 1.469 42.294 40.800 0.043 0.000 1.160 124 D HN 0.597 nan 8.370 nan 0.000 0.589 125 A N 0.726 123.575 122.820 0.048 0.000 2.565 125 A HA 0.131 4.451 4.320 -0.000 0.000 0.237 125 A C 0.578 178.219 177.584 0.095 0.000 1.053 125 A CA 0.199 52.261 52.037 0.042 0.000 0.755 125 A CB 0.010 19.126 19.000 0.194 0.000 0.980 125 A HN 0.402 nan 8.150 nan 0.000 0.506 126 M N 2.242 121.874 119.600 0.054 0.000 2.241 126 M HA 0.209 4.689 4.480 -0.000 0.000 0.335 126 M C 0.034 176.367 176.300 0.056 0.000 1.122 126 M CA 0.180 55.527 55.300 0.079 0.000 1.164 126 M CB 0.264 32.925 32.600 0.103 0.000 1.459 126 M HN 0.666 nan 8.290 nan 0.000 0.461 127 N N 1.082 119.750 118.700 -0.053 0.000 2.399 127 N HA 0.299 5.039 4.740 -0.000 0.000 0.284 127 N C -0.897 174.357 175.510 -0.425 0.000 1.025 127 N CA -0.223 52.671 53.050 -0.260 0.000 0.885 127 N CB 1.825 39.998 38.487 -0.524 0.000 1.339 127 N HN 0.623 nan 8.380 nan 0.000 0.487 128 S N 1.575 117.149 115.700 -0.209 0.000 2.632 128 S HA 0.320 4.790 4.470 -0.000 0.000 0.271 128 S C 0.010 174.585 174.600 -0.043 0.000 1.260 128 S CA -0.722 57.444 58.200 -0.057 0.000 1.010 128 S CB 1.558 64.766 63.200 0.014 0.000 0.965 128 S HN 0.537 nan 8.310 nan 0.000 0.534 129 N N 0.891 119.603 118.700 0.020 0.000 2.623 129 N HA 0.257 4.997 4.740 -0.000 0.000 0.256 129 N C -0.517 174.562 175.510 -0.718 0.000 1.045 129 N CA -0.395 52.329 53.050 -0.543 0.000 0.863 129 N CB 1.281 39.302 38.487 -0.777 0.000 1.182 129 N HN 0.859 nan 8.380 nan 0.000 0.523 130 T N 0.034 114.201 114.554 -0.644 0.000 3.380 130 T HA 0.212 4.562 4.350 -0.000 0.000 0.289 130 T C 0.401 174.750 174.700 -0.585 0.000 1.012 130 T CA -0.482 61.119 62.100 -0.832 0.000 0.944 130 T CB -1.184 67.086 68.868 -0.996 0.000 1.172 130 T HN 0.257 nan 8.240 nan 0.000 0.502 131 F N 0.634 120.438 119.950 -0.243 0.000 2.654 131 F HA 0.680 5.207 4.527 -0.000 0.000 0.303 131 F C 0.127 175.926 175.800 -0.002 0.000 1.099 131 F CA -1.132 56.766 58.000 -0.171 0.000 1.270 131 F CB -0.274 38.574 39.000 -0.254 0.000 1.024 131 F HN 0.308 nan 8.300 nan 0.000 0.548 132 S N -1.440 114.230 115.700 -0.049 0.000 2.565 132 S HA 0.489 4.959 4.470 -0.000 0.000 0.269 132 S C -1.786 172.841 174.600 0.045 0.000 1.153 132 S CA -0.966 57.268 58.200 0.056 0.000 0.835 132 S CB 2.046 65.286 63.200 0.066 0.000 1.122 132 S HN 0.004 nan 8.310 nan 0.000 0.462 133 D N 1.082 121.492 120.400 0.017 0.000 2.177 133 D HA 0.715 5.355 4.640 -0.000 0.000 0.247 133 D C -0.068 176.204 176.300 -0.047 0.000 1.063 133 D CA -0.006 53.956 54.000 -0.064 0.000 0.867 133 D CB 1.749 42.492 40.800 -0.095 0.000 1.168 133 D HN 0.867 nan 8.370 nan 0.000 0.445 134 A N 2.729 125.502 122.820 -0.078 0.000 2.306 134 A HA 0.663 4.983 4.320 -0.000 0.000 0.330 134 A C -2.385 175.172 177.584 -0.046 0.000 1.146 134 A CA -1.446 50.569 52.037 -0.038 0.000 0.827 134 A CB 0.409 19.385 19.000 -0.041 0.000 1.178 134 A HN 0.323 nan 8.150 nan 0.000 0.490 135 P HA 0.261 nan 4.420 nan 0.000 0.264 135 P C 0.985 178.262 177.300 -0.038 0.000 1.183 135 P CA 1.967 65.053 63.100 -0.023 0.000 0.763 135 P CB 0.552 32.250 31.700 -0.002 0.000 0.807 136 G N 1.433 110.202 108.800 -0.051 0.000 2.168 136 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.263 136 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.263 136 G C 0.293 175.139 174.900 -0.091 0.000 0.977 136 G CA 0.027 45.090 45.100 -0.061 0.000 0.659 136 G HN 0.675 nan 8.290 nan 0.000 0.533 137 Q N 0.040 119.771 119.800 -0.115 0.000 2.300 137 Q HA 0.564 4.904 4.340 -0.000 0.000 0.280 137 Q C 1.744 177.617 176.000 -0.211 0.000 1.033 137 Q CA 0.604 56.307 55.803 -0.166 0.000 0.903 137 Q CB 0.722 29.328 28.738 -0.220 0.000 1.195 137 Q HN 0.678 nan 8.270 nan 0.000 0.386 138 A N 5.140 127.812 122.820 -0.247 0.000 1.898 138 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 138 A C 0.204 177.415 177.584 -0.621 0.000 1.181 138 A CA 1.045 52.840 52.037 -0.403 0.000 0.620 138 A CB 0.007 18.759 19.000 -0.413 0.000 0.819 138 A HN 0.801 nan 8.150 nan 0.000 0.442 139 H N -0.793 118.138 119.070 -0.232 0.000 2.589 139 H HA 0.412 4.968 4.556 0.000 0.000 0.351 139 H C -0.716 174.352 175.328 -0.433 0.000 1.074 139 H CA -0.533 55.352 56.048 -0.272 0.000 1.203 139 H CB 1.570 31.179 29.762 -0.255 0.000 1.558 139 H HN 0.239 nan 8.280 nan 0.000 0.522 140 S N 1.744 117.327 115.700 -0.195 0.000 2.580 140 S HA 0.084 4.554 4.470 -0.000 0.000 0.274 140 S C 0.051 174.546 174.600 -0.176 0.000 1.329 140 S CA -0.359 57.698 58.200 -0.238 0.000 1.036 140 S CB 0.253 63.396 63.200 -0.096 0.000 0.919 140 S HN 0.446 nan 8.310 nan 0.000 0.515 141 Y N 2.741 123.035 120.300 -0.009 0.000 2.532 141 Y HA 0.312 4.862 4.550 -0.000 0.000 0.283 141 Y C 1.761 177.672 175.900 0.018 0.000 1.181 141 Y CA -0.547 57.570 58.100 0.029 0.000 1.256 141 Y CB -0.478 37.963 38.460 -0.031 0.000 1.112 141 Y HN 0.729 nan 8.280 nan 0.000 0.521 142 K N -0.012 120.415 120.400 0.045 0.000 2.074 142 K HA -0.215 4.105 4.320 -0.000 0.000 0.209 142 K C 0.240 176.688 176.600 -0.254 0.000 1.048 142 K CA 1.870 58.039 56.287 -0.196 0.000 0.926 142 K CB -0.149 32.069 32.500 -0.470 0.000 0.713 142 K HN 0.308 nan 8.250 nan 0.000 0.444 143 Y N -0.143 120.265 120.300 0.180 0.000 2.625 143 Y HA 0.340 4.890 4.550 0.000 0.000 0.285 143 Y C 0.614 176.510 175.900 -0.007 0.000 1.168 143 Y CA 0.145 58.266 58.100 0.035 0.000 1.250 143 Y CB 0.961 39.361 38.460 -0.100 0.000 1.130 143 Y HN 0.310 nan 8.280 nan 0.000 0.526 144 G N -0.644 108.314 108.800 0.264 0.000 2.354 144 G HA2 0.198 4.158 3.960 -0.000 0.000 0.582 144 G HA3 0.198 4.158 3.960 -0.000 0.000 0.582 144 G C 0.017 175.119 174.900 0.337 0.000 1.316 144 G CA -0.231 44.998 45.100 0.214 0.000 0.995 144 G HN 0.309 nan 8.290 nan 0.000 0.573 145 S N -1.335 114.448 115.700 0.138 0.000 4.163 145 S HA 0.340 4.810 4.470 -0.000 0.000 0.164 145 S C 2.008 176.630 174.600 0.037 0.000 0.896 145 S CA 0.600 58.791 58.200 -0.015 0.000 1.125 145 S CB -0.209 62.641 63.200 -0.582 0.000 1.698 145 S HN 0.909 nan 8.310 nan 0.000 0.817 146 L N 2.837 124.042 121.223 -0.030 0.000 2.265 146 L HA 0.068 4.408 4.340 -0.000 0.000 0.215 146 L C 2.166 179.082 176.870 0.078 0.000 1.117 146 L CA 1.473 56.308 54.840 -0.009 0.000 0.782 146 L CB -0.457 41.552 42.059 -0.082 0.000 0.914 146 L HN 0.710 nan 8.230 nan 0.000 0.441 147 S N -3.235 112.557 115.700 0.152 0.000 2.578 147 S HA 0.047 4.517 4.470 -0.000 0.000 0.231 147 S C 0.705 175.397 174.600 0.153 0.000 0.994 147 S CA -0.597 57.706 58.200 0.172 0.000 0.956 147 S CB -0.297 63.030 63.200 0.211 0.000 0.870 147 S HN 0.298 nan 8.310 nan 0.000 0.494 148 H N 2.899 122.017 119.070 0.081 0.000 2.948 148 H HA 0.047 4.603 4.556 -0.000 0.000 0.351 148 H C 1.614 176.977 175.328 0.059 0.000 1.079 148 H CA 1.699 57.803 56.048 0.092 0.000 1.407 148 H CB 1.426 31.255 29.762 0.113 0.000 1.373 148 H HN 0.454 nan 8.280 nan 0.000 0.605 149 T N 0.986 115.583 114.554 0.072 0.000 2.962 149 T HA -0.154 4.196 4.350 -0.000 0.000 0.270 149 T C 0.914 175.731 174.700 0.195 0.000 1.088 149 T CA 0.594 62.754 62.100 0.100 0.000 1.127 149 T CB -0.065 68.798 68.868 -0.009 0.000 0.883 149 T HN 0.425 nan 8.240 nan 0.000 0.493 150 N N 0.976 119.936 118.700 0.432 0.000 2.422 150 N HA 0.546 5.286 4.740 -0.000 0.000 0.264 150 N C 1.115 176.622 175.510 -0.005 0.000 1.063 150 N CA 0.296 53.425 53.050 0.131 0.000 0.959 150 N CB 1.104 39.590 38.487 -0.000 0.000 1.087 150 N HN 0.194 nan 8.380 nan 0.000 0.483 151 A N 3.994 126.795 122.820 -0.031 0.000 1.908 151 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 151 A C 2.092 179.606 177.584 -0.117 0.000 1.181 151 A CA 2.012 54.019 52.037 -0.051 0.000 0.627 151 A CB -1.199 17.778 19.000 -0.038 0.000 0.818 151 A HN 0.777 nan 8.150 nan 0.000 0.445 152 A N -1.151 121.543 122.820 -0.210 0.000 1.933 152 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 152 A C 2.295 179.619 177.584 -0.433 0.000 1.175 152 A CA 2.309 54.151 52.037 -0.324 0.000 0.628 152 A CB -1.218 17.503 19.000 -0.466 0.000 0.814 152 A HN 0.452 nan 8.150 nan 0.000 0.444 153 T N -0.362 113.876 114.554 -0.526 0.000 2.777 153 T HA -0.114 4.236 4.350 -0.000 0.000 0.266 153 T C 2.053 176.717 174.700 -0.060 0.000 1.040 153 T CA 1.405 63.293 62.100 -0.352 0.000 1.141 153 T CB -0.218 68.300 68.868 -0.584 0.000 0.868 153 T HN 0.511 nan 8.240 nan 0.000 0.444 154 R N 1.060 121.531 120.500 -0.049 0.000 2.081 154 R HA 0.045 4.385 4.340 -0.000 0.000 0.235 154 R C 2.867 179.165 176.300 -0.004 0.000 1.131 154 R CA 1.280 57.385 56.100 0.008 0.000 0.960 154 R CB -0.544 29.762 30.300 0.009 0.000 0.856 154 R HN 0.362 nan 8.270 nan 0.000 0.436 155 A N 1.281 124.084 122.820 -0.027 0.000 1.908 155 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 155 A C 2.146 179.743 177.584 0.020 0.000 1.181 155 A CA 1.553 53.581 52.037 -0.015 0.000 0.627 155 A CB -0.581 18.403 19.000 -0.026 0.000 0.818 155 A HN 0.414 nan 8.150 nan 0.000 0.445 156 Q N -0.519 119.309 119.800 0.046 0.000 2.084 156 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 156 Q C 2.151 178.242 176.000 0.152 0.000 0.978 156 Q CA 1.684 57.551 55.803 0.106 0.000 0.844 156 Q CB -0.349 28.476 28.738 0.144 0.000 0.898 156 Q HN 0.598 nan 8.270 nan 0.000 0.426 157 A N -0.001 122.912 122.820 0.155 0.000 1.898 157 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 157 A C 2.214 179.829 177.584 0.052 0.000 1.181 157 A CA 1.440 53.530 52.037 0.088 0.000 0.620 157 A CB -0.704 18.266 19.000 -0.049 0.000 0.819 157 A HN 0.303 nan 8.150 nan 0.000 0.442 158 V N 0.131 120.054 119.914 0.014 0.000 2.295 158 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 158 V C 2.645 178.733 176.094 -0.009 0.000 1.049 158 V CA 2.439 64.728 62.300 -0.019 0.000 1.024 158 V CB -0.698 31.104 31.823 -0.035 0.000 0.648 158 V HN 0.698 nan 8.190 nan 0.000 0.447 159 E N -0.054 120.156 120.200 0.017 0.000 2.085 159 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 159 E C 2.217 178.826 176.600 0.015 0.000 0.994 159 E CA 1.797 58.202 56.400 0.009 0.000 0.801 159 E CB -0.541 29.174 29.700 0.025 0.000 0.743 159 E HN 0.752 nan 8.360 nan 0.000 0.453 160 H N 0.119 119.175 119.070 -0.023 0.000 2.319 160 H HA -0.088 4.468 4.556 -0.000 0.000 0.299 160 H C 1.713 177.006 175.328 -0.057 0.000 1.092 160 H CA 1.717 57.746 56.048 -0.032 0.000 1.302 160 H CB -0.009 29.744 29.762 -0.014 0.000 1.373 160 H HN 0.199 nan 8.280 nan 0.000 0.497 161 N N 0.677 119.285 118.700 -0.153 0.000 2.166 161 N HA -0.121 4.619 4.740 -0.000 0.000 0.186 161 N C 2.344 177.738 175.510 -0.194 0.000 1.019 161 N CA 0.968 53.898 53.050 -0.200 0.000 0.856 161 N CB -0.055 38.383 38.487 -0.082 0.000 0.993 161 N HN 0.391 nan 8.380 nan 0.000 0.426 162 L N 1.180 122.312 121.223 -0.151 0.000 2.093 162 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 162 L C 2.458 179.220 176.870 -0.180 0.000 1.085 162 L CA 0.977 55.722 54.840 -0.158 0.000 0.755 162 L CB -0.364 41.622 42.059 -0.121 0.000 0.904 162 L HN 0.225 nan 8.230 nan 0.000 0.435 163 E N -0.204 119.888 120.200 -0.179 0.000 2.110 163 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 163 E C 2.325 178.810 176.600 -0.191 0.000 0.988 163 E CA 1.499 57.798 56.400 -0.168 0.000 0.804 163 E CB 0.029 29.642 29.700 -0.146 0.000 0.745 163 E HN 0.542 nan 8.360 nan 0.000 0.458 164 C N 0.364 119.509 119.300 -0.258 0.000 2.425 164 C HA -0.086 4.374 4.460 -0.000 0.000 0.277 164 C C 2.516 177.454 174.990 -0.087 0.000 1.280 164 C CA 0.355 59.258 59.018 -0.191 0.000 1.744 164 C CB -0.820 26.782 27.740 -0.231 0.000 1.989 164 C HN 0.491 nan 8.230 nan 0.000 0.491 165 I N 0.684 121.160 120.570 -0.156 0.000 2.252 165 I HA -0.156 4.014 4.170 -0.000 0.000 0.245 165 I C 2.577 178.491 176.117 -0.338 0.000 1.102 165 I CA 1.276 62.384 61.300 -0.321 0.000 1.385 165 I CB -0.549 37.152 38.000 -0.498 0.000 1.064 165 I HN 0.334 nan 8.210 nan 0.000 0.414 166 E N 0.820 120.877 120.200 -0.238 0.000 2.077 166 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 166 E C 2.315 178.851 176.600 -0.106 0.000 0.989 166 E CA 1.196 57.487 56.400 -0.182 0.000 0.800 166 E CB -0.170 29.444 29.700 -0.143 0.000 0.746 166 E HN 0.403 nan 8.360 nan 0.000 0.452 167 I N 0.667 121.189 120.570 -0.080 0.000 2.226 167 I HA -0.149 4.021 4.170 -0.000 0.000 0.245 167 I C 2.437 178.547 176.117 -0.011 0.000 1.100 167 I CA 1.414 62.681 61.300 -0.054 0.000 1.374 167 I CB -1.695 36.268 38.000 -0.063 0.000 1.057 167 I HN 0.080 nan 8.210 nan 0.000 0.413 168 G N 1.013 109.867 108.800 0.089 0.000 2.422 168 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.218 168 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.218 168 G C 1.770 176.869 174.900 0.331 0.000 1.146 168 G CA 0.323 45.584 45.100 0.268 0.000 0.769 168 G HN 0.362 nan 8.290 nan 0.000 0.547 169 K N 0.569 121.103 120.400 0.223 0.000 2.147 169 K HA 0.052 4.372 4.320 -0.000 0.000 0.205 169 K C 2.717 179.371 176.600 0.090 0.000 1.049 169 K CA 0.926 57.309 56.287 0.160 0.000 0.936 169 K CB -0.111 32.338 32.500 -0.085 0.000 0.722 169 K HN 0.293 nan 8.250 nan 0.000 0.446 170 A N 1.445 124.285 122.820 0.033 0.000 2.123 170 A HA 0.001 4.321 4.320 -0.000 0.000 0.214 170 A C 1.848 179.437 177.584 0.009 0.000 1.152 170 A CA 0.586 52.628 52.037 0.009 0.000 0.728 170 A CB -0.414 18.574 19.000 -0.019 0.000 0.814 170 A HN 0.447 nan 8.150 nan 0.000 0.464 171 I N -6.303 114.266 120.570 -0.002 0.000 4.082 171 I HA 0.539 4.709 4.170 -0.000 0.000 0.337 171 I C 1.016 177.206 176.117 0.121 0.000 1.352 171 I CA 0.523 61.804 61.300 -0.032 0.000 1.097 171 I CB 0.478 38.249 38.000 -0.381 0.000 1.048 171 I HN 0.256 nan 8.210 nan 0.000 0.393 172 G N 1.468 110.345 108.800 0.127 0.000 2.176 172 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.232 172 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.232 172 G C 0.328 175.281 174.900 0.089 0.000 0.986 172 G CA 0.230 45.410 45.100 0.132 0.000 0.643 172 G HN 0.540 nan 8.290 nan 0.000 0.522 173 S N -0.187 115.564 115.700 0.086 0.000 2.584 173 S HA 0.581 5.051 4.470 -0.000 0.000 0.270 173 S C 0.955 175.259 174.600 -0.495 0.000 1.346 173 S CA 0.385 58.516 58.200 -0.115 0.000 1.018 173 S CB 0.713 63.871 63.200 -0.071 0.000 0.899 173 S HN 0.202 nan 8.310 nan 0.000 0.542 174 K N 1.385 121.211 120.400 -0.957 0.000 2.619 174 K HA 0.478 4.798 4.320 -0.000 0.000 0.201 174 K C -0.548 175.011 176.600 -1.734 0.000 1.090 174 K CA -0.007 55.349 56.287 -1.551 0.000 1.063 174 K CB 0.697 32.812 32.500 -0.642 0.000 0.810 174 K HN 0.604 nan 8.250 nan 0.000 0.506 175 A N 0.640 122.437 122.820 -1.704 0.000 2.597 175 A HA 0.643 4.963 4.320 -0.000 0.000 0.292 175 A C -2.148 175.207 177.584 -0.382 0.000 1.057 175 A CA -0.736 50.790 52.037 -0.853 0.000 0.674 175 A CB 1.207 19.876 19.000 -0.551 0.000 1.278 175 A HN 0.084 nan 8.150 nan 0.000 0.416 176 L N 0.732 121.908 121.223 -0.079 0.000 2.356 176 L HA 0.792 5.132 4.340 -0.000 0.000 0.277 176 L C -0.478 176.444 176.870 0.086 0.000 0.996 176 L CA 0.270 55.165 54.840 0.093 0.000 0.822 176 L CB 2.067 44.226 42.059 0.167 0.000 1.256 176 L HN 0.660 nan 8.230 nan 0.000 0.413 177 T N 4.564 119.221 114.554 0.173 0.000 2.767 177 T HA 0.585 4.935 4.350 -0.000 0.000 0.284 177 T C -0.693 174.127 174.700 0.200 0.000 0.973 177 T CA -0.303 61.961 62.100 0.272 0.000 0.996 177 T CB 1.201 70.277 68.868 0.347 0.000 0.927 177 T HN 0.360 nan 8.240 nan 0.000 0.456 178 V N 4.554 124.602 119.914 0.224 0.000 2.326 178 V HA 0.448 4.568 4.120 -0.000 0.000 0.281 178 V C -0.931 175.328 176.094 0.276 0.000 1.015 178 V CA -0.978 61.441 62.300 0.198 0.000 0.823 178 V CB 0.844 32.754 31.823 0.146 0.000 1.009 178 V HN 0.908 nan 8.190 nan 0.000 0.436 179 W N 8.434 129.812 121.300 0.130 0.000 2.538 179 W HA 0.809 5.469 4.660 -0.000 0.000 0.322 179 W C -0.781 175.823 176.519 0.142 0.000 1.028 179 W CA -0.937 56.475 57.345 0.110 0.000 1.228 179 W CB 1.296 30.804 29.460 0.079 0.000 1.356 179 W HN 0.596 nan 8.180 nan 0.000 0.452 180 I N 2.803 122.849 120.570 -0.874 0.000 3.002 180 I HA 0.814 4.984 4.170 -0.000 0.000 0.310 180 I C 0.798 176.191 176.117 -1.206 0.000 1.087 180 I CA -1.188 59.622 61.300 -0.816 0.000 1.017 180 I CB 2.154 39.968 38.000 -0.310 0.000 1.226 180 I HN 0.636 nan 8.210 nan 0.000 0.443 181 G N 1.218 109.529 108.800 -0.816 0.000 3.042 181 G HA2 0.052 4.012 3.960 -0.000 0.000 0.212 181 G HA3 0.052 4.012 3.960 -0.000 0.000 0.212 181 G C -0.010 174.711 174.900 -0.298 0.000 1.166 181 G CA -0.140 44.615 45.100 -0.575 0.000 0.767 181 G HN 0.733 nan 8.290 nan 0.000 0.546 182 D N 0.947 121.205 120.400 -0.236 0.000 2.772 182 D HA 0.392 5.032 4.640 -0.000 0.000 0.227 182 D C 0.931 177.175 176.300 -0.093 0.000 1.114 182 D CA 1.837 55.774 54.000 -0.105 0.000 0.832 182 D CB 0.725 41.496 40.800 -0.048 0.000 1.154 182 D HN 0.377 nan 8.370 nan 0.000 0.514 183 G N 0.162 108.944 108.800 -0.030 0.000 2.356 183 G HA2 0.529 4.489 3.960 -0.000 0.000 0.281 183 G HA3 0.529 4.489 3.960 -0.000 0.000 0.281 183 G C -1.359 173.587 174.900 0.076 0.000 1.246 183 G CA -0.191 44.907 45.100 -0.003 0.000 0.889 183 G HN 0.726 nan 8.290 nan 0.000 0.486 184 S N -1.275 114.499 115.700 0.123 0.000 2.595 184 S HA 0.654 5.124 4.470 -0.000 0.000 0.281 184 S C -0.334 174.396 174.600 0.215 0.000 1.117 184 S CA -0.723 57.607 58.200 0.217 0.000 0.873 184 S CB 2.255 65.651 63.200 0.326 0.000 1.108 184 S HN 0.402 nan 8.310 nan 0.000 0.477 185 N N -0.502 118.304 118.700 0.178 0.000 2.220 185 N HA 0.423 5.163 4.740 -0.000 0.000 0.195 185 N C -1.412 173.845 175.510 -0.421 0.000 1.123 185 N CA 0.216 53.224 53.050 -0.070 0.000 0.874 185 N CB 0.078 38.447 38.487 -0.196 0.000 0.995 185 N HN 0.595 nan 8.380 nan 0.000 0.498 186 F N -0.068 119.959 119.950 0.129 0.000 2.578 186 F HA 0.458 4.985 4.527 -0.000 0.000 0.311 186 F C -2.282 173.321 175.800 -0.328 0.000 1.094 186 F CA -2.448 55.486 58.000 -0.111 0.000 0.923 186 F CB 1.924 40.890 39.000 -0.056 0.000 1.230 186 F HN -0.302 nan 8.300 nan 0.000 0.450 187 P HA 0.225 nan 4.420 nan 0.000 0.268 187 P C 0.673 177.876 177.300 -0.162 0.000 1.204 187 P CA 1.216 63.974 63.100 -0.569 0.000 0.768 187 P CB 0.767 32.160 31.700 -0.512 0.000 0.842 188 G N 2.266 110.992 108.800 -0.123 0.000 2.320 188 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.242 188 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.242 188 G C 1.293 176.154 174.900 -0.066 0.000 1.033 188 G CA 0.509 45.543 45.100 -0.110 0.000 0.620 188 G HN 0.567 nan 8.290 nan 0.000 0.517 189 Q N 0.611 120.417 119.800 0.010 0.000 2.096 189 Q HA 0.068 4.408 4.340 -0.000 0.000 0.204 189 Q C 0.855 176.863 176.000 0.013 0.000 0.982 189 Q CA 1.801 57.628 55.803 0.039 0.000 0.850 189 Q CB -0.094 28.746 28.738 0.169 0.000 0.901 189 Q HN 0.553 nan 8.270 nan 0.000 0.422 190 S N 0.737 116.455 115.700 0.030 0.000 2.536 190 S HA 0.290 4.760 4.470 -0.000 0.000 0.298 190 S C -0.873 173.666 174.600 -0.101 0.000 1.083 190 S CA -0.902 57.309 58.200 0.018 0.000 0.995 190 S CB 1.553 64.833 63.200 0.134 0.000 1.058 190 S HN 0.323 nan 8.310 nan 0.000 0.488 191 N N 2.136 120.796 118.700 -0.065 0.000 2.420 191 N HA 0.144 4.884 4.740 -0.000 0.000 0.249 191 N C 0.375 175.903 175.510 0.030 0.000 1.033 191 N CA -0.314 52.669 53.050 -0.113 0.000 0.944 191 N CB 0.124 38.583 38.487 -0.047 0.000 1.113 191 N HN 0.373 nan 8.380 nan 0.000 0.502 192 F N 2.211 122.187 119.950 0.044 0.000 2.063 192 F HA -0.208 4.319 4.527 -0.000 0.000 0.298 192 F C 2.457 178.291 175.800 0.057 0.000 1.109 192 F CA 1.306 59.321 58.000 0.024 0.000 1.212 192 F CB -1.280 37.715 39.000 -0.009 0.000 0.973 192 F HN 0.426 nan 8.300 nan 0.000 0.480 193 T N -0.032 114.680 114.554 0.265 0.000 2.737 193 T HA -0.139 4.211 4.350 -0.000 0.000 0.265 193 T C 2.096 176.905 174.700 0.182 0.000 1.038 193 T CA 1.367 63.596 62.100 0.216 0.000 1.144 193 T CB -0.235 68.722 68.868 0.149 0.000 0.866 193 T HN 0.181 nan 8.240 nan 0.000 0.434 194 R N 1.037 121.610 120.500 0.122 0.000 2.096 194 R HA 0.045 4.385 4.340 -0.000 0.000 0.235 194 R C 2.790 179.158 176.300 0.113 0.000 1.127 194 R CA 1.228 57.380 56.100 0.088 0.000 0.968 194 R CB -0.443 29.886 30.300 0.048 0.000 0.861 194 R HN 0.350 nan 8.270 nan 0.000 0.440 195 A N 0.797 123.706 122.820 0.148 0.000 1.898 195 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 195 A C 1.901 179.632 177.584 0.244 0.000 1.181 195 A CA 0.991 53.126 52.037 0.165 0.000 0.620 195 A CB -0.529 18.568 19.000 0.161 0.000 0.819 195 A HN 0.316 nan 8.150 nan 0.000 0.442 196 F N 1.140 121.130 119.950 0.068 0.000 2.186 196 F HA -0.057 4.470 4.527 -0.000 0.000 0.299 196 F C 2.089 177.953 175.800 0.107 0.000 1.090 196 F CA 1.593 59.628 58.000 0.058 0.000 1.307 196 F CB -0.476 38.529 39.000 0.007 0.000 1.019 196 F HN 0.395 nan 8.300 nan 0.000 0.489 197 E N -0.187 120.041 120.200 0.047 0.000 2.077 197 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 197 E C 2.339 178.914 176.600 -0.041 0.000 0.989 197 E CA 1.168 57.522 56.400 -0.076 0.000 0.800 197 E CB -0.192 29.498 29.700 -0.016 0.000 0.746 197 E HN 0.410 nan 8.360 nan 0.000 0.452 198 R N -0.056 120.468 120.500 0.040 0.000 2.081 198 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 198 R C 2.363 178.693 176.300 0.050 0.000 1.131 198 R CA 1.449 57.575 56.100 0.043 0.000 0.960 198 R CB -0.458 29.888 30.300 0.075 0.000 0.856 198 R HN 0.280 nan 8.270 nan 0.000 0.436 199 Y N 1.736 122.026 120.300 -0.017 0.000 2.145 199 Y HA -0.197 4.353 4.550 -0.000 0.000 0.286 199 Y C 1.994 177.843 175.900 -0.086 0.000 1.145 199 Y CA 1.488 59.582 58.100 -0.010 0.000 1.148 199 Y CB -0.332 38.184 38.460 0.094 0.000 0.981 199 Y HN -0.066 nan 8.280 nan 0.000 0.507 200 L N -0.812 120.386 121.223 -0.042 0.000 2.042 200 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 200 L C 2.843 179.592 176.870 -0.201 0.000 1.076 200 L CA 1.722 56.444 54.840 -0.196 0.000 0.749 200 L CB -0.910 40.944 42.059 -0.342 0.000 0.893 200 L HN 0.259 nan 8.230 nan 0.000 0.432 201 S N -0.486 115.122 115.700 -0.153 0.000 2.368 201 S HA -0.167 4.303 4.470 -0.000 0.000 0.225 201 S C 2.103 176.626 174.600 -0.128 0.000 1.030 201 S CA 1.238 59.364 58.200 -0.123 0.000 0.999 201 S CB -0.071 63.079 63.200 -0.084 0.000 0.844 201 S HN 0.442 nan 8.310 nan 0.000 0.459 202 A N 1.738 124.468 122.820 -0.150 0.000 1.898 202 A HA 0.022 4.342 4.320 -0.000 0.000 0.216 202 A C 2.254 179.722 177.584 -0.192 0.000 1.181 202 A CA 1.506 53.451 52.037 -0.154 0.000 0.620 202 A CB -0.573 18.335 19.000 -0.154 0.000 0.819 202 A HN 0.538 nan 8.150 nan 0.000 0.442 203 M N -0.354 119.062 119.600 -0.307 0.000 2.213 203 M HA -0.107 4.373 4.480 -0.000 0.000 0.263 203 M C 2.436 178.672 176.300 -0.108 0.000 1.062 203 M CA 1.412 56.554 55.300 -0.263 0.000 1.105 203 M CB -1.316 31.044 32.600 -0.400 0.000 1.385 203 M HN 0.510 nan 8.290 nan 0.000 0.417 204 A N 0.078 122.825 122.820 -0.121 0.000 1.972 204 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 204 A C 2.055 179.630 177.584 -0.016 0.000 1.169 204 A CA 1.512 53.500 52.037 -0.082 0.000 0.635 204 A CB -0.558 18.369 19.000 -0.122 0.000 0.810 204 A HN 0.564 nan 8.150 nan 0.000 0.446 205 E N -0.361 119.811 120.200 -0.045 0.000 2.107 205 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 205 E C 1.841 178.426 176.600 -0.024 0.000 0.982 205 E CA 1.049 57.429 56.400 -0.034 0.000 0.809 205 E CB -0.238 29.431 29.700 -0.052 0.000 0.756 205 E HN 0.707 nan 8.360 nan 0.000 0.459 206 I N 0.334 120.884 120.570 -0.033 0.000 2.315 206 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 206 I C 2.361 178.468 176.117 -0.016 0.000 1.117 206 I CA 0.952 62.226 61.300 -0.044 0.000 1.404 206 I CB -0.262 37.704 38.000 -0.057 0.000 1.071 206 I HN 0.121 nan 8.210 nan 0.000 0.419 207 Y N 2.223 122.469 120.300 -0.090 0.000 2.207 207 Y HA -0.266 4.284 4.550 0.000 0.000 0.287 207 Y C 2.399 178.254 175.900 -0.075 0.000 1.156 207 Y CA 1.664 59.721 58.100 -0.072 0.000 1.182 207 Y CB -0.176 38.245 38.460 -0.065 0.000 0.979 207 Y HN 0.008 nan 8.280 nan 0.000 0.521 208 K N -0.960 119.518 120.400 0.129 0.000 2.280 208 K HA -0.092 4.228 4.320 -0.000 0.000 0.202 208 K C 1.875 178.435 176.600 -0.067 0.000 1.047 208 K CA 0.991 57.307 56.287 0.048 0.000 0.942 208 K CB -0.413 32.102 32.500 0.025 0.000 0.739 208 K HN 0.426 nan 8.250 nan 0.000 0.457 209 G N 0.698 109.429 108.800 -0.115 0.000 3.141 209 G HA2 0.106 4.066 3.960 -0.000 0.000 0.218 209 G HA3 0.106 4.066 3.960 -0.000 0.000 0.218 209 G C 0.192 174.925 174.900 -0.278 0.000 1.170 209 G CA -0.314 44.678 45.100 -0.179 0.000 0.769 209 G HN 0.020 nan 8.290 nan 0.000 0.546 210 L N 1.477 122.525 121.223 -0.291 0.000 2.319 210 L HA 0.298 4.638 4.340 -0.000 0.000 0.280 210 L C -1.966 174.722 176.870 -0.303 0.000 1.099 210 L CA -1.827 52.806 54.840 -0.345 0.000 0.828 210 L CB 1.413 43.255 42.059 -0.361 0.000 1.150 210 L HN -0.086 nan 8.230 nan 0.000 0.442 211 P HA -0.004 nan 4.420 nan 0.000 0.271 211 P C 0.084 177.340 177.300 -0.074 0.000 1.244 211 P CA -0.301 62.659 63.100 -0.234 0.000 0.793 211 P CB 0.592 32.105 31.700 -0.311 0.000 0.984 212 D N 0.343 120.723 120.400 -0.034 0.000 2.218 212 D HA -0.139 4.501 4.640 -0.000 0.000 0.204 212 D C 0.738 177.059 176.300 0.035 0.000 0.976 212 D CA 1.367 55.363 54.000 -0.006 0.000 0.853 212 D CB -0.257 40.542 40.800 -0.002 0.000 0.939 212 D HN 0.542 nan 8.370 nan 0.000 0.481 213 D N -1.379 119.079 120.400 0.095 0.000 2.427 213 D HA -0.029 4.611 4.640 -0.000 0.000 0.224 213 D C -0.036 176.348 176.300 0.141 0.000 1.157 213 D CA -0.463 53.595 54.000 0.097 0.000 0.828 213 D CB -0.559 40.289 40.800 0.081 0.000 0.974 213 D HN 0.040 nan 8.370 nan 0.000 0.498 214 W N 1.147 122.366 121.300 -0.135 0.000 2.578 214 W HA 0.502 5.162 4.660 -0.000 0.000 0.353 214 W C 0.377 176.752 176.519 -0.240 0.000 1.088 214 W CA -0.688 56.551 57.345 -0.177 0.000 1.235 214 W CB 1.401 30.747 29.460 -0.190 0.000 1.362 214 W HN -0.394 nan 8.180 nan 0.000 0.592 215 K N 1.716 122.007 120.400 -0.183 0.000 2.385 215 K HA 0.615 4.935 4.320 -0.000 0.000 0.248 215 K C -1.713 174.574 176.600 -0.521 0.000 0.955 215 K CA -1.302 54.752 56.287 -0.388 0.000 0.816 215 K CB 2.330 34.475 32.500 -0.591 0.000 1.250 215 K HN 0.212 nan 8.250 nan 0.000 0.434 216 L N 3.026 124.002 121.223 -0.411 0.000 2.319 216 L HA 0.498 4.838 4.340 -0.000 0.000 0.281 216 L C -1.716 175.063 176.870 -0.151 0.000 1.005 216 L CA -0.266 54.429 54.840 -0.241 0.000 0.828 216 L CB 0.479 42.513 42.059 -0.042 0.000 1.227 216 L HN 0.375 nan 8.230 nan 0.000 0.415 217 F N 2.883 122.892 119.950 0.098 0.000 2.427 217 F HA 0.609 5.136 4.527 -0.000 0.000 0.346 217 F C 0.544 176.418 175.800 0.123 0.000 1.120 217 F CA -0.815 57.243 58.000 0.097 0.000 1.033 217 F CB 1.730 40.766 39.000 0.060 0.000 1.126 217 F HN 0.539 nan 8.300 nan 0.000 0.462 218 S N 1.572 117.483 115.700 0.353 0.000 2.475 218 S HA 0.581 5.051 4.470 -0.000 0.000 0.298 218 S C -0.720 174.031 174.600 0.252 0.000 1.119 218 S CA -0.874 57.511 58.200 0.308 0.000 1.085 218 S CB 2.059 65.462 63.200 0.338 0.000 1.028 218 S HN 0.694 nan 8.310 nan 0.000 0.489 219 E N 2.497 122.842 120.200 0.242 0.000 2.191 219 E HA 0.214 4.564 4.350 -0.000 0.000 0.263 219 E C -0.424 176.309 176.600 0.221 0.000 0.881 219 E CA -0.762 55.732 56.400 0.156 0.000 0.757 219 E CB 0.674 30.456 29.700 0.137 0.000 1.147 219 E HN 0.925 nan 8.360 nan 0.000 0.414 220 H N 3.163 122.319 119.070 0.143 0.000 2.547 220 H HA 0.510 5.066 4.556 0.000 0.000 0.362 220 H C -0.873 174.531 175.328 0.126 0.000 1.181 220 H CA -0.641 55.465 56.048 0.098 0.000 1.376 220 H CB 1.360 31.150 29.762 0.046 0.000 1.488 220 H HN 0.379 nan 8.280 nan 0.000 0.583 221 K N 2.786 123.247 120.400 0.102 0.000 2.571 221 K HA 0.108 4.428 4.320 -0.000 0.000 0.252 221 K C 0.696 177.253 176.600 -0.072 0.000 0.956 221 K CA -0.596 55.617 56.287 -0.123 0.000 0.822 221 K CB 2.554 34.906 32.500 -0.247 0.000 1.286 221 K HN 0.707 nan 8.250 nan 0.000 0.439 222 M N 3.397 122.965 119.600 -0.053 0.000 2.117 222 M HA -0.109 4.371 4.480 -0.000 0.000 0.262 222 M C -0.430 175.950 176.300 0.133 0.000 1.065 222 M CA 1.702 57.043 55.300 0.068 0.000 1.114 222 M CB 0.124 32.848 32.600 0.207 0.000 1.361 222 M HN 0.617 nan 8.290 nan 0.000 0.408 223 Y N -2.306 117.930 120.300 -0.107 0.000 2.713 223 Y HA 0.512 5.061 4.550 -0.000 0.000 0.335 223 Y C -1.160 174.649 175.900 -0.153 0.000 1.222 223 Y CA -1.752 56.275 58.100 -0.121 0.000 1.061 223 Y CB 0.282 38.732 38.460 -0.018 0.000 1.314 223 Y HN 0.335 nan 8.280 nan 0.000 0.453 224 E N 1.770 121.782 120.200 -0.313 0.000 7.504 224 E HA -0.111 4.239 4.350 -0.000 0.000 0.337 224 E C -2.381 174.083 176.600 -0.226 0.000 0.701 224 E CA 0.464 56.604 56.400 -0.434 0.000 1.302 224 E CB 0.172 29.715 29.700 -0.262 0.000 0.927 224 E HN 0.657 nan 8.360 nan 0.000 0.263 225 P HA -0.030 nan 4.420 nan 0.000 0.230 225 P C 0.242 177.059 177.300 -0.805 0.000 1.158 225 P CA 1.190 64.035 63.100 -0.425 0.000 0.769 225 P CB 0.190 31.798 31.700 -0.152 0.000 0.807 226 A N -0.249 122.231 122.820 -0.566 0.000 2.320 226 A HA 0.408 4.728 4.320 -0.000 0.000 0.287 226 A C -0.036 177.250 177.584 -0.498 0.000 1.181 226 A CA -0.383 51.395 52.037 -0.431 0.000 0.831 226 A CB -0.300 18.590 19.000 -0.183 0.000 1.102 226 A HN -0.038 nan 8.150 nan 0.000 0.513 227 F N 1.130 121.120 119.950 0.065 0.000 2.653 227 F HA 0.196 4.723 4.527 -0.000 0.000 0.304 227 F C 0.944 176.776 175.800 0.054 0.000 1.092 227 F CA 0.148 58.182 58.000 0.058 0.000 1.279 227 F CB -0.052 38.957 39.000 0.014 0.000 1.044 227 F HN 0.808 nan 8.300 nan 0.000 0.564 228 Y N -0.104 120.232 120.300 0.061 0.000 2.769 228 Y HA 0.353 4.903 4.550 -0.000 0.000 0.266 228 Y C 0.549 176.477 175.900 0.047 0.000 1.091 228 Y CA 0.303 58.431 58.100 0.045 0.000 1.272 228 Y CB 0.236 38.720 38.460 0.040 0.000 1.469 228 Y HN -0.143 nan 8.280 nan 0.000 0.475 229 S N -0.202 115.353 115.700 -0.242 0.000 2.564 229 S HA 0.748 5.218 4.470 -0.000 0.000 0.274 229 S C -1.059 173.448 174.600 -0.156 0.000 1.124 229 S CA -0.422 57.578 58.200 -0.333 0.000 0.869 229 S CB 2.171 65.204 63.200 -0.280 0.000 1.105 229 S HN 0.102 nan 8.310 nan 0.000 0.472 230 T N 2.191 116.620 114.554 -0.209 0.000 2.881 230 T HA 0.413 4.763 4.350 -0.000 0.000 0.290 230 T C 1.228 175.793 174.700 -0.225 0.000 1.000 230 T CA -0.623 61.374 62.100 -0.173 0.000 0.978 230 T CB 1.616 70.394 68.868 -0.150 0.000 0.997 230 T HN 0.530 nan 8.240 nan 0.000 0.443 231 V N 2.869 122.664 119.914 -0.198 0.000 2.255 231 V HA -0.086 4.034 4.120 -0.000 0.000 0.247 231 V C 1.318 177.172 176.094 -0.400 0.000 1.051 231 V CA 1.481 63.626 62.300 -0.258 0.000 1.018 231 V CB -0.271 31.438 31.823 -0.190 0.000 0.641 231 V HN 0.726 nan 8.190 nan 0.000 0.445 232 V N 3.091 122.797 119.914 -0.346 0.000 2.154 232 V HA 0.130 4.250 4.120 -0.000 0.000 0.265 232 V C 1.351 177.360 176.094 -0.141 0.000 1.293 232 V CA -0.013 62.115 62.300 -0.285 0.000 1.205 232 V CB 0.492 32.185 31.823 -0.217 0.000 1.306 232 V HN 0.628 nan 8.190 nan 0.000 0.479 233 Q N 1.969 121.648 119.800 -0.201 0.000 2.187 233 Q HA -0.030 4.310 4.340 -0.000 0.000 0.199 233 Q C 0.186 176.166 176.000 -0.034 0.000 0.957 233 Q CA 1.604 57.331 55.803 -0.128 0.000 0.857 233 Q CB 0.402 29.014 28.738 -0.210 0.000 0.929 233 Q HN 0.778 nan 8.270 nan 0.000 0.453 234 D N -2.081 118.257 120.400 -0.102 0.000 2.664 234 D HA 0.038 4.678 4.640 -0.000 0.000 0.292 234 D C 0.859 176.884 176.300 -0.458 0.000 1.214 234 D CA -0.490 53.417 54.000 -0.155 0.000 0.932 234 D CB -0.888 39.852 40.800 -0.100 0.000 1.420 234 D HN 0.134 nan 8.370 nan 0.000 0.471 235 W N 0.638 121.452 121.300 -0.810 0.000 2.392 235 W HA 0.085 4.745 4.660 0.000 0.000 0.279 235 W C 1.040 177.433 176.519 -0.210 0.000 1.225 235 W CA 1.156 58.125 57.345 -0.627 0.000 1.233 235 W CB -1.287 27.942 29.460 -0.383 0.000 1.122 235 W HN 0.449 nan 8.180 nan 0.000 0.561 236 G N 1.581 109.766 108.800 -1.024 0.000 2.433 236 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.216 236 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.216 236 G C 1.509 176.154 174.900 -0.425 0.000 1.186 236 G CA 2.160 46.689 45.100 -0.952 0.000 0.779 236 G HN 0.291 nan 8.290 nan 0.000 0.543 237 T N 0.971 115.303 114.554 -0.370 0.000 2.788 237 T HA -0.135 4.214 4.350 -0.000 0.000 0.268 237 T C 2.348 176.987 174.700 -0.103 0.000 1.044 237 T CA 1.252 63.162 62.100 -0.315 0.000 1.139 237 T CB -0.283 68.288 68.868 -0.496 0.000 0.867 237 T HN 0.224 nan 8.240 nan 0.000 0.454 238 N N 0.498 119.162 118.700 -0.060 0.000 2.104 238 N HA -0.124 4.616 4.740 -0.000 0.000 0.190 238 N C 1.590 177.187 175.510 0.146 0.000 1.024 238 N CA 1.253 54.368 53.050 0.109 0.000 0.853 238 N CB -0.487 38.125 38.487 0.209 0.000 1.008 238 N HN 0.488 nan 8.380 nan 0.000 0.424 239 Y N 1.223 121.528 120.300 0.008 0.000 2.181 239 Y HA -0.080 4.470 4.550 -0.000 0.000 0.288 239 Y C 2.196 178.116 175.900 0.033 0.000 1.146 239 Y CA 1.419 59.539 58.100 0.032 0.000 1.164 239 Y CB -0.458 37.950 38.460 -0.087 0.000 0.982 239 Y HN 0.053 nan 8.280 nan 0.000 0.515 240 L N -0.462 120.750 121.223 -0.018 0.000 2.079 240 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 240 L C 2.391 179.265 176.870 0.007 0.000 1.081 240 L CA 1.508 56.343 54.840 -0.008 0.000 0.752 240 L CB -0.596 41.564 42.059 0.168 0.000 0.896 240 L HN 0.297 nan 8.230 nan 0.000 0.433 241 I N -0.176 120.473 120.570 0.131 0.000 2.113 241 I HA -0.284 3.886 4.170 -0.000 0.000 0.238 241 I C 2.846 178.982 176.117 0.032 0.000 1.070 241 I CA 1.280 62.674 61.300 0.157 0.000 1.332 241 I CB -0.522 37.667 38.000 0.315 0.000 1.044 241 I HN 0.184 nan 8.210 nan 0.000 0.402 242 A N 0.083 122.910 122.820 0.011 0.000 1.908 242 A HA -0.313 4.007 4.320 -0.000 0.000 0.218 242 A C 2.236 179.751 177.584 -0.115 0.000 1.181 242 A CA 2.167 54.203 52.037 -0.002 0.000 0.627 242 A CB -0.698 18.331 19.000 0.049 0.000 0.818 242 A HN 0.444 nan 8.150 nan 0.000 0.445 243 Q N -0.457 119.153 119.800 -0.317 0.000 2.119 243 Q HA -0.092 4.248 4.340 -0.000 0.000 0.201 243 Q C 1.993 177.890 176.000 -0.171 0.000 0.972 243 Q CA 2.442 58.062 55.803 -0.305 0.000 0.847 243 Q CB -0.817 27.599 28.738 -0.537 0.000 0.903 243 Q HN 0.588 nan 8.270 nan 0.000 0.433 244 T N 0.595 115.054 114.554 -0.158 0.000 2.770 244 T HA -0.009 4.341 4.350 -0.000 0.000 0.263 244 T C 1.713 176.297 174.700 -0.194 0.000 1.039 244 T CA 1.162 63.175 62.100 -0.145 0.000 1.142 244 T CB -0.181 68.606 68.868 -0.136 0.000 0.868 244 T HN 0.201 nan 8.240 nan 0.000 0.435 245 L N 0.208 121.308 121.223 -0.204 0.000 2.027 245 L HA 0.204 4.544 4.340 -0.000 0.000 0.206 245 L C 1.523 178.006 176.870 -0.645 0.000 1.074 245 L CA 0.996 55.605 54.840 -0.385 0.000 0.745 245 L CB -0.659 41.284 42.059 -0.193 0.000 0.898 245 L HN 0.519 nan 8.230 nan 0.000 0.433 246 G N -2.756 105.878 108.800 -0.277 0.000 2.368 246 G HA2 0.020 3.980 3.960 -0.000 0.000 0.302 246 G HA3 0.020 3.980 3.960 -0.000 0.000 0.302 246 G C -2.630 172.359 174.900 0.147 0.000 1.329 246 G CA -0.566 44.459 45.100 -0.125 0.000 0.935 246 G HN -0.260 nan 8.290 nan 0.000 0.590 247 P HA -0.031 nan 4.420 nan 0.000 0.217 247 P C 1.461 178.877 177.300 0.193 0.000 1.148 247 P CA 1.407 64.611 63.100 0.173 0.000 0.828 247 P CB 0.109 31.895 31.700 0.144 0.000 0.783 248 K N -1.243 119.308 120.400 0.252 0.000 2.444 248 K HA 0.240 4.560 4.320 -0.000 0.000 0.193 248 K C 0.614 177.285 176.600 0.120 0.000 1.024 248 K CA -0.095 56.252 56.287 0.099 0.000 1.077 248 K CB 0.191 32.610 32.500 -0.135 0.000 0.833 248 K HN 0.065 nan 8.250 nan 0.000 0.517 249 A N 1.757 124.747 122.820 0.283 0.000 2.260 249 A HA 0.346 4.666 4.320 -0.000 0.000 0.314 249 A C -0.510 177.218 177.584 0.240 0.000 1.257 249 A CA -0.473 51.714 52.037 0.250 0.000 0.871 249 A CB 0.609 19.784 19.000 0.292 0.000 1.166 249 A HN 0.101 nan 8.150 nan 0.000 0.522 250 Q N 0.381 120.377 119.800 0.326 0.000 2.605 250 Q HA 0.524 4.864 4.340 -0.000 0.000 0.296 250 Q C -1.333 174.901 176.000 0.391 0.000 1.056 250 Q CA -0.831 55.199 55.803 0.379 0.000 0.778 250 Q CB 2.211 31.222 28.738 0.455 0.000 1.497 250 Q HN 0.761 nan 8.270 nan 0.000 0.443 251 C N 1.250 120.720 119.300 0.283 0.000 2.358 251 C HA 0.620 5.080 4.460 -0.000 0.000 0.342 251 C C -0.216 174.805 174.990 0.050 0.000 1.234 251 C CA -0.703 58.452 59.018 0.227 0.000 1.969 251 C CB -0.211 27.708 27.740 0.298 0.000 2.346 251 C HN 0.551 nan 8.230 nan 0.000 0.525 252 L N 2.694 123.894 121.223 -0.039 0.000 2.317 252 L HA 0.616 4.956 4.340 -0.000 0.000 0.281 252 L C -0.580 176.110 176.870 -0.299 0.000 1.024 252 L CA -0.415 54.241 54.840 -0.307 0.000 0.810 252 L CB 1.459 43.202 42.059 -0.528 0.000 1.240 252 L HN 0.419 nan 8.230 nan 0.000 0.427 253 V N 2.062 121.730 119.914 -0.409 0.000 2.334 253 V HA 0.223 4.343 4.120 -0.000 0.000 0.281 253 V C -0.316 175.195 176.094 -0.972 0.000 1.016 253 V CA -0.595 61.417 62.300 -0.480 0.000 0.832 253 V CB 1.464 33.120 31.823 -0.277 0.000 0.999 253 V HN 0.640 nan 8.190 nan 0.000 0.439 254 D N 4.585 124.476 120.400 -0.850 0.000 2.274 254 D HA 0.157 4.797 4.640 -0.000 0.000 0.239 254 D C 1.044 176.968 176.300 -0.627 0.000 1.104 254 D CA -0.509 52.949 54.000 -0.902 0.000 0.840 254 D CB 1.775 41.799 40.800 -1.293 0.000 1.100 254 D HN 0.385 nan 8.370 nan 0.000 0.477 255 L N 4.344 125.253 121.223 -0.523 0.000 2.010 255 L HA -0.167 4.173 4.340 -0.000 0.000 0.219 255 L C 1.627 178.557 176.870 0.100 0.000 1.077 255 L CA 2.544 57.347 54.840 -0.062 0.000 0.773 255 L CB -1.104 41.033 42.059 0.129 0.000 0.892 255 L HN 0.610 nan 8.230 nan 0.000 0.436 256 G N -2.309 106.487 108.800 -0.006 0.000 3.124 256 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.212 256 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.212 256 G C 0.892 175.866 174.900 0.123 0.000 1.181 256 G CA -0.123 45.028 45.100 0.085 0.000 0.803 256 G HN 0.690 nan 8.290 nan 0.000 0.529 257 H N -0.094 118.828 119.070 -0.247 0.000 2.537 257 H HA 0.178 4.734 4.556 -0.000 0.000 0.295 257 H C 0.016 175.044 175.328 -0.500 0.000 1.054 257 H CA -0.457 55.339 56.048 -0.421 0.000 1.156 257 H CB 0.304 29.727 29.762 -0.565 0.000 1.468 257 H HN 0.358 nan 8.280 nan 0.000 0.551 258 H N -0.234 118.932 119.070 0.159 0.000 2.710 258 H HA 0.445 5.001 4.556 -0.000 0.000 0.361 258 H C 0.026 175.451 175.328 0.162 0.000 1.175 258 H CA -0.871 55.278 56.048 0.168 0.000 1.206 258 H CB 1.561 31.406 29.762 0.139 0.000 1.750 258 H HN 0.225 nan 8.280 nan 0.000 0.553 259 A N 1.994 124.975 122.820 0.268 0.000 2.406 259 A HA 0.245 4.565 4.320 -0.000 0.000 0.243 259 A C -2.159 175.525 177.584 0.166 0.000 1.082 259 A CA -1.046 51.105 52.037 0.192 0.000 0.786 259 A CB -0.670 18.411 19.000 0.134 0.000 1.029 259 A HN 0.395 nan 8.150 nan 0.000 0.495 260 P HA 0.049 nan 4.420 nan 0.000 0.264 260 P C -0.023 177.325 177.300 0.079 0.000 1.183 260 P CA 0.612 63.774 63.100 0.103 0.000 0.763 260 P CB 0.203 31.955 31.700 0.087 0.000 0.807 261 N N -1.340 117.398 118.700 0.063 0.000 2.863 261 N HA -0.138 4.601 4.740 -0.000 0.000 0.245 261 N C -0.371 175.160 175.510 0.034 0.000 1.001 261 N CA 1.178 54.252 53.050 0.041 0.000 0.901 261 N CB -2.326 36.182 38.487 0.036 0.000 1.124 261 N HN 0.387 nan 8.380 nan 0.000 0.582 262 T N 1.541 116.125 114.554 0.050 0.000 2.946 262 T HA -0.020 4.330 4.350 -0.000 0.000 0.311 262 T C 0.827 175.506 174.700 -0.035 0.000 1.063 262 T CA -0.072 62.044 62.100 0.027 0.000 1.139 262 T CB 0.600 69.508 68.868 0.066 0.000 0.994 262 T HN 0.142 nan 8.240 nan 0.000 0.547 263 N N 2.952 121.616 118.700 -0.060 0.000 2.602 263 N HA 0.127 4.867 4.740 -0.000 0.000 0.238 263 N C 1.044 176.448 175.510 -0.177 0.000 1.084 263 N CA -0.163 52.828 53.050 -0.098 0.000 0.952 263 N CB -0.036 38.401 38.487 -0.083 0.000 1.244 263 N HN 0.552 nan 8.380 nan 0.000 0.512 264 I N 1.730 122.177 120.570 -0.205 0.000 2.252 264 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 264 I C 2.252 178.237 176.117 -0.220 0.000 1.102 264 I CA 0.830 61.951 61.300 -0.298 0.000 1.385 264 I CB -0.008 37.840 38.000 -0.255 0.000 1.064 264 I HN 0.527 nan 8.210 nan 0.000 0.414 265 E N 1.476 121.569 120.200 -0.179 0.000 2.204 265 E HA -0.304 4.046 4.350 -0.000 0.000 0.195 265 E C 2.097 178.578 176.600 -0.199 0.000 0.990 265 E CA 1.425 57.714 56.400 -0.186 0.000 0.821 265 E CB -0.670 28.909 29.700 -0.201 0.000 0.750 265 E HN 0.583 nan 8.360 nan 0.000 0.477 266 M N 0.848 120.321 119.600 -0.212 0.000 2.132 266 M HA -0.061 4.419 4.480 -0.000 0.000 0.263 266 M C 2.286 178.373 176.300 -0.354 0.000 1.065 266 M CA 1.260 56.424 55.300 -0.227 0.000 1.122 266 M CB -0.056 32.433 32.600 -0.186 0.000 1.365 266 M HN 0.013 nan 8.290 nan 0.000 0.411 267 I N -0.264 120.017 120.570 -0.483 0.000 2.208 267 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 267 I C 2.239 178.065 176.117 -0.485 0.000 1.097 267 I CA 1.130 61.945 61.300 -0.809 0.000 1.363 267 I CB -0.550 36.986 38.000 -0.774 0.000 1.051 267 I HN 0.171 nan 8.210 nan 0.000 0.413 268 V N 1.136 120.904 119.914 -0.244 0.000 2.287 268 V HA -0.338 3.782 4.120 -0.000 0.000 0.248 268 V C 2.753 178.792 176.094 -0.092 0.000 1.053 268 V CA 2.160 64.407 62.300 -0.088 0.000 1.027 268 V CB -1.065 30.727 31.823 -0.052 0.000 0.646 268 V HN 0.521 nan 8.190 nan 0.000 0.447 269 A N -0.283 122.452 122.820 -0.142 0.000 1.902 269 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 269 A C 2.362 179.897 177.584 -0.081 0.000 1.181 269 A CA 1.581 53.550 52.037 -0.114 0.000 0.623 269 A CB -0.471 18.454 19.000 -0.125 0.000 0.818 269 A HN 0.417 nan 8.150 nan 0.000 0.443 270 R N -0.416 119.993 120.500 -0.151 0.000 2.073 270 R HA -0.057 4.283 4.340 -0.000 0.000 0.234 270 R C 2.109 178.487 176.300 0.130 0.000 1.134 270 R CA 1.352 57.422 56.100 -0.050 0.000 0.952 270 R CB -0.990 29.097 30.300 -0.356 0.000 0.850 270 R HN 0.592 nan 8.270 nan 0.000 0.433 271 L N 0.340 121.586 121.223 0.039 0.000 2.083 271 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 271 L C 2.468 179.484 176.870 0.244 0.000 1.083 271 L CA 1.043 56.019 54.840 0.227 0.000 0.752 271 L CB -0.382 41.796 42.059 0.198 0.000 0.899 271 L HN 0.121 nan 8.230 nan 0.000 0.433 272 I N -0.476 120.180 120.570 0.144 0.000 2.202 272 I HA -0.322 3.848 4.170 -0.000 0.000 0.242 272 I C 2.722 178.865 176.117 0.043 0.000 1.091 272 I CA 1.304 62.664 61.300 0.100 0.000 1.368 272 I CB -0.315 37.660 38.000 -0.043 0.000 1.058 272 I HN 0.384 nan 8.210 nan 0.000 0.410 273 Q N 1.009 120.813 119.800 0.007 0.000 2.135 273 Q HA -0.215 4.125 4.340 -0.000 0.000 0.204 273 Q C 1.410 177.249 176.000 -0.269 0.000 0.981 273 Q CA 1.921 57.637 55.803 -0.145 0.000 0.856 273 Q CB -0.029 28.609 28.738 -0.167 0.000 0.902 273 Q HN 0.476 nan 8.270 nan 0.000 0.425 274 F N -0.644 119.361 119.950 0.093 0.000 2.639 274 F HA 0.345 4.872 4.527 -0.000 0.000 0.300 274 F C 1.200 177.131 175.800 0.219 0.000 1.109 274 F CA 0.312 58.408 58.000 0.161 0.000 1.335 274 F CB 0.838 39.948 39.000 0.182 0.000 1.014 274 F HN 0.208 nan 8.300 nan 0.000 0.537 275 G N 0.789 109.751 108.800 0.269 0.000 2.258 275 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.274 275 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.274 275 G C 0.988 176.070 174.900 0.303 0.000 1.021 275 G CA 0.223 45.478 45.100 0.259 0.000 0.798 275 G HN 0.240 nan 8.290 nan 0.000 0.507 276 K N -0.841 119.773 120.400 0.355 0.000 2.537 276 K HA 0.283 4.603 4.320 -0.000 0.000 0.206 276 K C 0.495 177.274 176.600 0.299 0.000 1.041 276 K CA -0.568 55.923 56.287 0.341 0.000 1.090 276 K CB 0.645 33.393 32.500 0.414 0.000 0.833 276 K HN 0.389 nan 8.250 nan 0.000 0.493 277 L N 1.177 122.563 121.223 0.273 0.000 2.334 277 L HA 0.276 4.616 4.340 -0.000 0.000 0.286 277 L C 1.180 178.113 176.870 0.106 0.000 1.108 277 L CA 0.229 55.193 54.840 0.206 0.000 0.875 277 L CB 0.673 42.893 42.059 0.269 0.000 1.246 277 L HN 0.233 nan 8.230 nan 0.000 0.439 278 G N 3.070 111.875 108.800 0.008 0.000 2.403 278 G HA2 0.377 4.337 3.960 -0.000 0.000 0.216 278 G HA3 0.377 4.337 3.960 -0.000 0.000 0.216 278 G C 0.583 175.155 174.900 -0.547 0.000 1.154 278 G CA 0.663 45.616 45.100 -0.245 0.000 0.784 278 G HN 0.994 nan 8.290 nan 0.000 0.538 279 G N -2.035 106.534 108.800 -0.386 0.000 2.328 279 G HA2 0.403 4.363 3.960 -0.000 0.000 0.295 279 G HA3 0.403 4.363 3.960 -0.000 0.000 0.295 279 G C -2.087 172.799 174.900 -0.023 0.000 1.413 279 G CA -0.868 44.097 45.100 -0.225 0.000 0.817 279 G HN 0.253 nan 8.290 nan 0.000 0.546 280 F N 0.781 120.796 119.950 0.108 0.000 2.507 280 F HA 0.654 5.181 4.527 -0.000 0.000 0.325 280 F C -0.015 175.639 175.800 -0.242 0.000 1.116 280 F CA -0.634 57.216 58.000 -0.249 0.000 0.930 280 F CB 1.835 40.469 39.000 -0.610 0.000 1.146 280 F HN 0.483 nan 8.300 nan 0.000 0.447 281 H N 6.361 124.996 119.070 -0.725 0.000 2.597 281 H HA 0.275 4.831 4.556 0.000 0.000 0.303 281 H C -0.926 174.147 175.328 -0.426 0.000 1.057 281 H CA -0.738 55.068 56.048 -0.404 0.000 1.261 281 H CB 0.881 30.428 29.762 -0.357 0.000 1.397 281 H HN 0.419 nan 8.280 nan 0.000 0.461 282 F N 3.322 123.389 119.950 0.196 0.000 2.399 282 F HA 0.133 4.660 4.527 0.000 0.000 0.342 282 F C 0.618 176.481 175.800 0.106 0.000 1.106 282 F CA -0.116 58.021 58.000 0.228 0.000 1.196 282 F CB 0.854 39.991 39.000 0.227 0.000 1.163 282 F HN 0.744 nan 8.300 nan 0.000 0.547 283 N N -0.687 118.202 118.700 0.316 0.000 3.576 283 N HA 0.276 5.016 4.740 -0.000 0.000 0.264 283 N C -2.270 173.351 175.510 0.186 0.000 1.356 283 N CA -0.986 52.176 53.050 0.188 0.000 0.797 283 N CB 0.752 39.289 38.487 0.082 0.000 1.568 283 N HN 0.348 nan 8.380 nan 0.000 0.405 284 D N -1.609 118.872 120.400 0.136 0.000 2.531 284 D HA 0.813 5.453 4.640 -0.000 0.000 0.244 284 D C -1.320 175.036 176.300 0.095 0.000 1.090 284 D CA -0.053 54.022 54.000 0.125 0.000 0.989 284 D CB 2.133 43.006 40.800 0.121 0.000 1.433 284 D HN 0.835 nan 8.370 nan 0.000 0.492 285 S N -0.158 115.590 115.700 0.079 0.000 2.587 285 S HA 0.442 4.912 4.470 -0.000 0.000 0.269 285 S C -0.101 174.499 174.600 -0.000 0.000 1.154 285 S CA -0.734 57.503 58.200 0.063 0.000 0.824 285 S CB 2.451 65.702 63.200 0.085 0.000 1.118 285 S HN 0.471 nan 8.310 nan 0.000 0.462 286 K N -0.745 119.609 120.400 -0.078 0.000 2.504 286 K HA 0.330 4.650 4.320 -0.000 0.000 0.203 286 K C 0.200 176.509 176.600 -0.485 0.000 1.350 286 K CA 0.018 56.103 56.287 -0.336 0.000 0.953 286 K CB 0.170 32.331 32.500 -0.565 0.000 1.243 286 K HN 0.681 nan 8.250 nan 0.000 0.534 287 Y N -0.832 119.527 120.300 0.100 0.000 2.594 287 Y HA 0.402 4.952 4.550 -0.000 0.000 0.283 287 Y C 1.335 177.328 175.900 0.156 0.000 1.140 287 Y CA 0.307 58.475 58.100 0.113 0.000 1.261 287 Y CB 0.917 39.440 38.460 0.106 0.000 1.358 287 Y HN 0.140 nan 8.280 nan 0.000 0.513 288 G N -0.938 108.047 108.800 0.308 0.000 3.111 288 G HA2 0.128 4.088 3.960 -0.000 0.000 0.158 288 G HA3 0.128 4.088 3.960 -0.000 0.000 0.158 288 G C -1.409 173.574 174.900 0.137 0.000 1.161 288 G CA -0.361 44.903 45.100 0.273 0.000 1.025 288 G HN -0.101 nan 8.290 nan 0.000 0.619 289 D N 0.889 121.300 120.400 0.018 0.000 2.713 289 D HA 0.273 4.913 4.640 -0.000 0.000 0.229 289 D C 0.518 176.836 176.300 0.031 0.000 1.136 289 D CA -0.285 53.710 54.000 -0.008 0.000 1.010 289 D CB 0.062 40.764 40.800 -0.164 0.000 1.084 289 D HN 0.157 nan 8.370 nan 0.000 0.495 290 D N 1.009 121.461 120.400 0.087 0.000 2.264 290 D HA -0.121 4.519 4.640 -0.000 0.000 0.208 290 D C 0.256 176.593 176.300 0.062 0.000 0.966 290 D CA 0.485 54.547 54.000 0.103 0.000 0.864 290 D CB -0.010 40.879 40.800 0.148 0.000 0.933 290 D HN 0.403 nan 8.370 nan 0.000 0.499 291 D N -0.080 120.345 120.400 0.041 0.000 2.708 291 D HA -0.178 4.462 4.640 -0.000 0.000 0.236 291 D C 0.023 176.329 176.300 0.010 0.000 1.146 291 D CA 0.354 54.361 54.000 0.011 0.000 0.662 291 D CB -1.379 39.409 40.800 -0.020 0.000 1.059 291 D HN 0.323 nan 8.370 nan 0.000 0.428 292 L N 0.012 121.268 121.223 0.054 0.000 2.468 292 L HA 0.217 4.557 4.340 -0.000 0.000 0.254 292 L C 0.983 177.912 176.870 0.098 0.000 1.171 292 L CA -0.644 54.241 54.840 0.075 0.000 0.809 292 L CB 0.396 42.510 42.059 0.093 0.000 1.155 292 L HN -0.185 nan 8.230 nan 0.000 0.473 293 D N 1.247 121.723 120.400 0.127 0.000 2.533 293 D HA 0.188 4.828 4.640 -0.000 0.000 0.236 293 D C 0.163 176.541 176.300 0.130 0.000 1.137 293 D CA 0.249 54.335 54.000 0.144 0.000 0.867 293 D CB 0.636 41.511 40.800 0.126 0.000 1.170 293 D HN 0.584 nan 8.370 nan 0.000 0.474 294 A N 2.203 125.111 122.820 0.146 0.000 2.567 294 A HA 0.419 4.739 4.320 -0.000 0.000 0.240 294 A C 1.664 179.327 177.584 0.132 0.000 1.053 294 A CA 0.470 52.608 52.037 0.169 0.000 0.755 294 A CB -0.354 18.760 19.000 0.190 0.000 0.978 294 A HN 1.000 nan 8.150 nan 0.000 0.507 295 G N 0.939 109.828 108.800 0.148 0.000 2.189 295 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.267 295 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.267 295 G C 1.100 176.063 174.900 0.106 0.000 0.975 295 G CA 1.157 46.335 45.100 0.131 0.000 0.644 295 G HN 2.058 nan 8.290 nan 0.000 0.537 296 A N -0.594 122.283 122.820 0.096 0.000 2.066 296 A HA 0.448 4.768 4.320 -0.000 0.000 0.218 296 A C 2.183 179.810 177.584 0.073 0.000 1.157 296 A CA 1.838 53.922 52.037 0.079 0.000 0.670 296 A CB -0.138 18.910 19.000 0.079 0.000 0.804 296 A HN 0.522 nan 8.150 nan 0.000 0.453 297 I N -1.526 119.090 120.570 0.077 0.000 3.443 297 I HA 0.149 4.319 4.170 -0.000 0.000 0.277 297 I C 0.303 176.459 176.117 0.066 0.000 1.169 297 I CA 0.729 62.063 61.300 0.058 0.000 1.419 297 I CB -0.767 37.255 38.000 0.038 0.000 1.331 297 I HN 0.217 nan 8.210 nan 0.000 0.458 298 E N 2.453 122.705 120.200 0.087 0.000 3.108 298 E HA 0.193 4.543 4.350 -0.000 0.000 0.228 298 E C -1.797 174.890 176.600 0.144 0.000 1.176 298 E CA -1.428 55.034 56.400 0.104 0.000 0.881 298 E CB 1.741 31.490 29.700 0.080 0.000 1.354 298 E HN 0.124 nan 8.360 nan 0.000 0.400 299 P HA -0.210 nan 4.420 nan 0.000 0.218 299 P C 1.181 178.662 177.300 0.301 0.000 1.149 299 P CA 0.965 64.217 63.100 0.253 0.000 0.817 299 P CB 0.247 32.114 31.700 0.277 0.000 0.785 300 Y N 1.885 122.182 120.300 -0.004 0.000 2.242 300 Y HA -0.099 4.451 4.550 -0.000 0.000 0.291 300 Y C 2.874 178.729 175.900 -0.074 0.000 1.137 300 Y CA 1.183 59.077 58.100 -0.344 0.000 1.181 300 Y CB -0.850 37.331 38.460 -0.465 0.000 0.989 300 Y HN -0.216 nan 8.280 nan 0.000 0.527 301 R N -0.310 120.182 120.500 -0.013 0.000 2.081 301 R HA -0.183 4.157 4.340 -0.000 0.000 0.235 301 R C 2.164 178.440 176.300 -0.040 0.000 1.131 301 R CA 1.657 57.710 56.100 -0.078 0.000 0.960 301 R CB -0.638 29.663 30.300 0.001 0.000 0.856 301 R HN 0.414 nan 8.270 nan 0.000 0.436 302 L N 0.491 121.764 121.223 0.083 0.000 2.046 302 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 302 L C 1.997 178.978 176.870 0.184 0.000 1.077 302 L CA 1.701 56.635 54.840 0.156 0.000 0.747 302 L CB -0.803 41.398 42.059 0.236 0.000 0.896 302 L HN 0.266 nan 8.230 nan 0.000 0.432 303 F N -0.351 119.616 119.950 0.027 0.000 2.134 303 F HA -0.208 4.319 4.527 -0.000 0.000 0.299 303 F C 2.027 177.770 175.800 -0.096 0.000 1.097 303 F CA 1.751 59.764 58.000 0.022 0.000 1.264 303 F CB -0.373 38.641 39.000 0.023 0.000 1.001 303 F HN 0.052 nan 8.300 nan 0.000 0.479 304 L N -0.507 120.488 121.223 -0.381 0.000 2.131 304 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 304 L C 2.367 179.005 176.870 -0.387 0.000 1.092 304 L CA 0.847 55.388 54.840 -0.498 0.000 0.759 304 L CB -0.835 40.957 42.059 -0.444 0.000 0.903 304 L HN 0.083 nan 8.230 nan 0.000 0.435 305 V N -0.808 118.918 119.914 -0.313 0.000 2.358 305 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 305 V C 2.187 178.032 176.094 -0.415 0.000 1.047 305 V CA 1.732 63.799 62.300 -0.389 0.000 1.035 305 V CB -0.511 30.974 31.823 -0.564 0.000 0.658 305 V HN 0.224 nan 8.190 nan 0.000 0.452 306 F N 0.913 120.670 119.950 -0.321 0.000 2.365 306 F HA -0.111 4.416 4.527 0.000 0.000 0.300 306 F C 2.240 177.863 175.800 -0.295 0.000 1.090 306 F CA 1.623 59.477 58.000 -0.243 0.000 1.408 306 F CB -0.539 38.339 39.000 -0.203 0.000 1.060 306 F HN 0.247 nan 8.300 nan 0.000 0.534 307 N N 0.220 118.714 118.700 -0.344 0.000 2.188 307 N HA -0.172 4.568 4.740 -0.000 0.000 0.184 307 N C 1.729 177.116 175.510 -0.205 0.000 1.018 307 N CA 1.397 54.223 53.050 -0.374 0.000 0.858 307 N CB -0.069 38.084 38.487 -0.557 0.000 0.989 307 N HN 0.062 nan 8.380 nan 0.000 0.426 308 E N 0.245 120.322 120.200 -0.205 0.000 2.107 308 E HA -0.057 4.293 4.350 -0.000 0.000 0.191 308 E C 2.096 178.640 176.600 -0.093 0.000 0.982 308 E CA 0.508 56.816 56.400 -0.153 0.000 0.809 308 E CB -0.270 29.331 29.700 -0.165 0.000 0.756 308 E HN 0.470 nan 8.360 nan 0.000 0.459 309 L N 0.278 121.470 121.223 -0.051 0.000 2.056 309 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 309 L C 2.499 179.482 176.870 0.188 0.000 1.078 309 L CA 0.749 55.665 54.840 0.127 0.000 0.749 309 L CB -0.457 41.660 42.059 0.097 0.000 0.901 309 L HN -0.025 nan 8.230 nan 0.000 0.433 310 V N -0.173 119.833 119.914 0.152 0.000 2.453 310 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 310 V C 2.319 178.432 176.094 0.032 0.000 1.048 310 V CA 1.896 64.280 62.300 0.140 0.000 1.049 310 V CB -0.532 31.332 31.823 0.069 0.000 0.672 310 V HN 0.565 nan 8.190 nan 0.000 0.457 311 D N 0.656 121.035 120.400 -0.034 0.000 2.123 311 D HA -0.190 4.450 4.640 -0.000 0.000 0.196 311 D C 2.100 178.340 176.300 -0.099 0.000 0.992 311 D CA 1.735 55.694 54.000 -0.068 0.000 0.833 311 D CB 0.267 41.012 40.800 -0.091 0.000 0.954 311 D HN 0.415 nan 8.370 nan 0.000 0.455 312 A N 1.039 123.762 122.820 -0.163 0.000 1.897 312 A HA -0.164 4.156 4.320 -0.000 0.000 0.215 312 A C 2.130 179.584 177.584 -0.217 0.000 1.181 312 A CA 1.551 53.395 52.037 -0.322 0.000 0.620 312 A CB -0.667 17.900 19.000 -0.722 0.000 0.821 312 A HN 0.430 nan 8.150 nan 0.000 0.443 313 E N -0.202 119.975 120.200 -0.039 0.000 2.333 313 E HA -0.047 4.303 4.350 -0.000 0.000 0.198 313 E C 1.607 178.241 176.600 0.057 0.000 1.007 313 E CA 0.887 57.353 56.400 0.111 0.000 0.845 313 E CB -0.147 29.709 29.700 0.260 0.000 0.766 313 E HN 0.543 nan 8.360 nan 0.000 0.507 314 A N 0.544 123.370 122.820 0.009 0.000 2.085 314 A HA 0.164 4.484 4.320 -0.000 0.000 0.208 314 A C 1.741 179.313 177.584 -0.020 0.000 1.191 314 A CA -0.151 51.887 52.037 0.001 0.000 0.799 314 A CB 0.174 19.170 19.000 -0.007 0.000 0.877 314 A HN 0.059 nan 8.150 nan 0.000 0.473 315 R N -0.220 120.251 120.500 -0.049 0.000 2.423 315 R HA 0.206 4.546 4.340 -0.000 0.000 0.248 315 R C 1.209 177.480 176.300 -0.048 0.000 1.019 315 R CA 0.453 56.520 56.100 -0.055 0.000 1.119 315 R CB -0.275 29.976 30.300 -0.081 0.000 1.176 315 R HN 0.604 nan 8.270 nan 0.000 0.526 316 G N 0.773 109.557 108.800 -0.027 0.000 2.196 316 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.268 316 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.268 316 G C 0.473 175.367 174.900 -0.010 0.000 0.975 316 G CA 0.360 45.456 45.100 -0.006 0.000 0.648 316 G HN 0.255 nan 8.290 nan 0.000 0.538 317 V N 1.553 121.429 119.914 -0.063 0.000 2.864 317 V HA -0.063 4.057 4.120 -0.000 0.000 0.275 317 V C 1.324 177.437 176.094 0.031 0.000 0.972 317 V CA 1.483 63.734 62.300 -0.082 0.000 1.176 317 V CB -0.548 31.102 31.823 -0.287 0.000 0.838 317 V HN 0.537 nan 8.190 nan 0.000 0.454 318 K N 3.637 124.073 120.400 0.061 0.000 2.319 318 K HA 0.444 4.764 4.320 -0.000 0.000 0.265 318 K C 1.240 177.949 176.600 0.182 0.000 1.000 318 K CA 0.449 56.807 56.287 0.117 0.000 0.943 318 K CB 0.411 32.964 32.500 0.088 0.000 0.950 318 K HN 0.964 nan 8.250 nan 0.000 0.485 319 G N 1.729 110.672 108.800 0.239 0.000 2.295 319 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.287 319 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.287 319 G C -0.617 174.503 174.900 0.366 0.000 1.055 319 G CA -0.070 45.201 45.100 0.285 0.000 0.922 319 G HN 0.450 nan 8.290 nan 0.000 0.503 320 F N 1.433 121.464 119.950 0.135 0.000 2.359 320 F HA 0.625 5.152 4.527 -0.000 0.000 0.370 320 F C 0.067 175.751 175.800 -0.193 0.000 1.077 320 F CA -1.755 56.251 58.000 0.011 0.000 1.136 320 F CB 0.816 39.792 39.000 -0.039 0.000 1.387 320 F HN 0.165 nan 8.300 nan 0.000 0.468 321 H N 4.150 123.033 119.070 -0.311 0.000 2.379 321 H HA 0.348 4.904 4.556 -0.000 0.000 0.229 321 H C -2.392 172.685 175.328 -0.419 0.000 1.423 321 H CA -1.851 53.999 56.048 -0.329 0.000 1.375 321 H CB 0.081 29.762 29.762 -0.134 0.000 1.592 321 H HN 0.369 nan 8.280 nan 0.000 0.507 322 P HA 0.090 nan 4.420 nan 0.000 0.265 322 P C -0.277 176.686 177.300 -0.561 0.000 1.187 322 P CA -0.102 62.616 63.100 -0.638 0.000 0.766 322 P CB 0.832 31.995 31.700 -0.894 0.000 0.820 323 A N 3.062 125.660 122.820 -0.370 0.000 2.774 323 A HA 0.216 4.536 4.320 -0.000 0.000 0.326 323 A C -0.272 177.264 177.584 -0.080 0.000 1.478 323 A CA -0.366 51.561 52.037 -0.183 0.000 1.099 323 A CB -0.945 18.049 19.000 -0.009 0.000 1.148 323 A HN 0.638 nan 8.150 nan 0.000 0.519 324 H N 1.082 120.187 119.070 0.059 0.000 2.582 324 H HA 0.555 5.111 4.556 -0.000 0.000 0.345 324 H C 0.021 175.463 175.328 0.189 0.000 1.104 324 H CA 0.062 56.241 56.048 0.218 0.000 1.390 324 H CB 1.171 31.159 29.762 0.377 0.000 1.461 324 H HN 0.717 nan 8.280 nan 0.000 0.551 325 M N 2.696 122.510 119.600 0.357 0.000 2.520 325 M HA 0.385 4.865 4.480 -0.000 0.000 0.280 325 M C -1.810 174.547 176.300 0.095 0.000 1.232 325 M CA -0.669 54.679 55.300 0.081 0.000 0.892 325 M CB 2.050 34.521 32.600 -0.214 0.000 1.728 325 M HN 0.512 nan 8.290 nan 0.000 0.475 326 I N 2.280 122.868 120.570 0.031 0.000 2.396 326 I HA 0.306 4.476 4.170 -0.000 0.000 0.292 326 I C -0.805 175.256 176.117 -0.093 0.000 0.999 326 I CA -0.135 61.205 61.300 0.067 0.000 1.310 326 I CB 1.225 39.258 38.000 0.055 0.000 1.404 326 I HN 0.521 nan 8.210 nan 0.000 0.496 327 D N 6.386 126.765 120.400 -0.035 0.000 2.358 327 D HA 0.346 4.986 4.640 -0.000 0.000 0.253 327 D C -1.005 175.299 176.300 0.006 0.000 1.288 327 D CA -0.252 53.736 54.000 -0.020 0.000 0.950 327 D CB 0.902 41.715 40.800 0.022 0.000 1.197 327 D HN 0.487 nan 8.370 nan 0.000 0.550 328 Q N 0.434 120.209 119.800 -0.041 0.000 2.495 328 Q HA 0.602 4.942 4.340 -0.000 0.000 0.287 328 Q C -1.143 174.657 176.000 -0.333 0.000 1.078 328 Q CA -1.088 54.627 55.803 -0.147 0.000 0.793 328 Q CB 2.446 31.113 28.738 -0.119 0.000 1.459 328 Q HN 0.212 nan 8.270 nan 0.000 0.422 329 S N 0.007 115.481 115.700 -0.376 0.000 2.519 329 S HA 0.431 4.901 4.470 -0.000 0.000 0.309 329 S C -1.684 172.657 174.600 -0.431 0.000 1.100 329 S CA -0.549 57.463 58.200 -0.313 0.000 1.059 329 S CB 0.283 63.438 63.200 -0.075 0.000 1.008 329 S HN 0.577 nan 8.310 nan 0.000 0.478 330 H N 4.140 123.252 119.070 0.070 0.000 2.690 330 H HA 0.405 4.961 4.556 0.000 0.000 0.280 330 H C 0.480 175.857 175.328 0.082 0.000 1.138 330 H CA -0.787 55.300 56.048 0.064 0.000 1.241 330 H CB 0.590 30.377 29.762 0.042 0.000 1.394 330 H HN 0.490 nan 8.280 nan 0.000 0.489 331 N N 1.750 120.540 118.700 0.150 0.000 2.405 331 N HA -0.051 4.689 4.740 -0.000 0.000 0.175 331 N C 0.988 176.599 175.510 0.168 0.000 1.051 331 N CA 0.673 53.820 53.050 0.162 0.000 0.899 331 N CB 0.866 39.447 38.487 0.158 0.000 1.000 331 N HN 0.489 nan 8.380 nan 0.000 0.451 332 V N -2.447 117.550 119.914 0.138 0.000 3.111 332 V HA 0.447 4.567 4.120 -0.000 0.000 0.343 332 V C -0.011 176.134 176.094 0.086 0.000 1.417 332 V CA -0.305 62.054 62.300 0.098 0.000 1.142 332 V CB -0.192 31.670 31.823 0.065 0.000 1.114 332 V HN 0.141 nan 8.190 nan 0.000 0.520 333 T N -3.735 110.882 114.554 0.106 0.000 2.841 333 T HA 0.471 4.821 4.350 -0.000 0.000 0.296 333 T C -1.194 173.548 174.700 0.071 0.000 1.166 333 T CA -0.327 61.820 62.100 0.077 0.000 1.007 333 T CB 2.157 71.063 68.868 0.065 0.000 1.253 333 T HN 0.167 nan 8.240 nan 0.000 0.511 334 D N 1.383 121.809 120.400 0.044 0.000 2.358 334 D HA 0.230 4.870 4.640 -0.000 0.000 0.258 334 D C -1.497 174.762 176.300 -0.068 0.000 1.223 334 D CA -1.882 52.142 54.000 0.040 0.000 0.886 334 D CB 1.375 42.230 40.800 0.091 0.000 1.120 334 D HN 0.120 nan 8.370 nan 0.000 0.482 335 P HA -0.165 nan 4.420 nan 0.000 0.216 335 P C 1.609 178.684 177.300 -0.375 0.000 1.154 335 P CA 1.114 64.067 63.100 -0.244 0.000 0.865 335 P CB 0.241 31.929 31.700 -0.020 0.000 0.789 336 I N -0.663 119.753 120.570 -0.258 0.000 2.252 336 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 336 I C 2.253 178.083 176.117 -0.479 0.000 1.102 336 I CA 1.490 62.571 61.300 -0.366 0.000 1.385 336 I CB -0.659 37.093 38.000 -0.413 0.000 1.064 336 I HN 0.028 nan 8.210 nan 0.000 0.414 337 E N 0.439 120.353 120.200 -0.477 0.000 2.072 337 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 337 E C 2.353 178.807 176.600 -0.243 0.000 0.985 337 E CA 1.402 57.585 56.400 -0.362 0.000 0.801 337 E CB -0.107 29.472 29.700 -0.201 0.000 0.750 337 E HN 0.341 nan 8.360 nan 0.000 0.452 338 S N 1.062 116.603 115.700 -0.265 0.000 2.356 338 S HA -0.090 4.380 4.470 -0.000 0.000 0.223 338 S C 2.048 176.517 174.600 -0.219 0.000 1.032 338 S CA 0.743 58.812 58.200 -0.219 0.000 1.005 338 S CB -0.162 62.878 63.200 -0.267 0.000 0.867 338 S HN 0.166 nan 8.310 nan 0.000 0.449 339 L N 0.886 121.901 121.223 -0.346 0.000 2.083 339 L HA -0.107 4.233 4.340 -0.000 0.000 0.209 339 L C 2.145 178.934 176.870 -0.135 0.000 1.083 339 L CA 1.004 55.726 54.840 -0.196 0.000 0.752 339 L CB -0.491 41.440 42.059 -0.213 0.000 0.899 339 L HN 0.320 nan 8.230 nan 0.000 0.433 340 I N -0.125 120.340 120.570 -0.175 0.000 2.142 340 I HA -0.301 3.869 4.170 -0.000 0.000 0.240 340 I C 2.066 178.132 176.117 -0.085 0.000 1.078 340 I CA 1.304 62.524 61.300 -0.134 0.000 1.343 340 I CB -0.323 37.570 38.000 -0.178 0.000 1.046 340 I HN 0.323 nan 8.210 nan 0.000 0.405 341 N N 0.333 118.985 118.700 -0.080 0.000 2.381 341 N HA -0.096 4.644 4.740 -0.000 0.000 0.182 341 N C 1.923 177.418 175.510 -0.024 0.000 1.025 341 N CA 0.950 53.974 53.050 -0.044 0.000 0.888 341 N CB -0.143 38.324 38.487 -0.033 0.000 0.965 341 N HN 0.195 nan 8.380 nan 0.000 0.438 342 S N 0.356 116.046 115.700 -0.018 0.000 2.371 342 S HA 0.041 4.511 4.470 -0.000 0.000 0.224 342 S C 2.052 176.644 174.600 -0.013 0.000 1.029 342 S CA 0.852 59.060 58.200 0.014 0.000 0.978 342 S CB -0.194 63.040 63.200 0.057 0.000 0.833 342 S HN 0.469 nan 8.310 nan 0.000 0.466 343 A N 2.268 125.074 122.820 -0.024 0.000 1.933 343 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 343 A C 1.843 179.404 177.584 -0.039 0.000 1.175 343 A CA 1.596 53.619 52.037 -0.024 0.000 0.628 343 A CB -0.817 18.176 19.000 -0.011 0.000 0.814 343 A HN 0.611 nan 8.150 nan 0.000 0.444 344 N N -0.618 118.059 118.700 -0.039 0.000 2.084 344 N HA -0.145 4.595 4.740 -0.000 0.000 0.190 344 N C 1.611 177.079 175.510 -0.070 0.000 1.030 344 N CA 1.116 54.139 53.050 -0.046 0.000 0.849 344 N CB -0.129 38.336 38.487 -0.036 0.000 1.012 344 N HN 0.363 nan 8.380 nan 0.000 0.423 345 E N 1.094 121.261 120.200 -0.056 0.000 2.110 345 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 345 E C 2.028 178.556 176.600 -0.120 0.000 0.988 345 E CA 0.663 57.031 56.400 -0.053 0.000 0.804 345 E CB -0.152 29.549 29.700 0.001 0.000 0.745 345 E HN 0.480 nan 8.360 nan 0.000 0.458 346 I N 0.413 120.880 120.570 -0.172 0.000 2.252 346 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 346 I C 2.572 178.352 176.117 -0.562 0.000 1.102 346 I CA 0.982 62.078 61.300 -0.340 0.000 1.385 346 I CB -0.174 37.602 38.000 -0.373 0.000 1.064 346 I HN -0.020 nan 8.210 nan 0.000 0.414 347 R N 0.141 120.428 120.500 -0.355 0.000 2.115 347 R HA -0.129 4.211 4.340 -0.000 0.000 0.230 347 R C 2.419 178.534 176.300 -0.309 0.000 1.111 347 R CA 0.858 56.747 56.100 -0.352 0.000 0.976 347 R CB -0.241 29.985 30.300 -0.123 0.000 0.870 347 R HN 0.318 nan 8.270 nan 0.000 0.445 348 R N 0.552 120.912 120.500 -0.234 0.000 2.073 348 R HA -0.107 4.233 4.340 -0.000 0.000 0.234 348 R C 2.098 178.285 176.300 -0.188 0.000 1.134 348 R CA 1.570 57.570 56.100 -0.168 0.000 0.952 348 R CB -0.201 30.037 30.300 -0.103 0.000 0.850 348 R HN 0.180 nan 8.270 nan 0.000 0.433 349 A N 0.114 122.787 122.820 -0.245 0.000 1.902 349 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 349 A C 2.012 179.335 177.584 -0.434 0.000 1.181 349 A CA 1.344 53.288 52.037 -0.156 0.000 0.623 349 A CB -0.898 18.059 19.000 -0.071 0.000 0.818 349 A HN 0.617 nan 8.150 nan 0.000 0.443 350 Y N 0.815 120.373 120.300 -1.236 0.000 2.097 350 Y HA -0.135 4.415 4.550 -0.000 0.000 0.282 350 Y C 2.653 178.263 175.900 -0.484 0.000 1.152 350 Y CA 1.352 58.733 58.100 -1.198 0.000 1.136 350 Y CB -0.799 36.685 38.460 -1.627 0.000 0.975 350 Y HN 0.299 nan 8.280 nan 0.000 0.498 351 A N 0.308 122.836 122.820 -0.488 0.000 1.908 351 A HA -0.281 4.039 4.320 -0.000 0.000 0.218 351 A C 2.119 179.560 177.584 -0.239 0.000 1.181 351 A CA 2.113 53.920 52.037 -0.383 0.000 0.627 351 A CB -0.835 18.042 19.000 -0.206 0.000 0.818 351 A HN 0.709 nan 8.150 nan 0.000 0.445 352 Q N -0.752 118.988 119.800 -0.100 0.000 2.124 352 Q HA -0.061 4.279 4.340 -0.000 0.000 0.202 352 Q C 2.374 178.527 176.000 0.256 0.000 0.977 352 Q CA 1.272 57.121 55.803 0.075 0.000 0.850 352 Q CB -0.391 28.431 28.738 0.141 0.000 0.901 352 Q HN 0.689 nan 8.270 nan 0.000 0.429 353 A N 0.884 123.807 122.820 0.172 0.000 1.972 353 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 353 A C 2.007 179.549 177.584 -0.070 0.000 1.169 353 A CA 0.950 53.000 52.037 0.021 0.000 0.635 353 A CB -0.535 18.376 19.000 -0.148 0.000 0.810 353 A HN 0.290 nan 8.150 nan 0.000 0.446 354 L N -0.665 120.432 121.223 -0.211 0.000 2.275 354 L HA -0.078 4.262 4.340 -0.000 0.000 0.215 354 L C 2.029 178.838 176.870 -0.102 0.000 1.119 354 L CA 0.551 55.259 54.840 -0.219 0.000 0.790 354 L CB -0.341 41.493 42.059 -0.375 0.000 0.919 354 L HN 0.375 nan 8.230 nan 0.000 0.443 355 L N -0.838 120.353 121.223 -0.054 0.000 2.478 355 L HA 0.019 4.359 4.340 -0.000 0.000 0.223 355 L C 0.790 177.674 176.870 0.024 0.000 1.140 355 L CA -0.251 54.576 54.840 -0.021 0.000 0.842 355 L CB -0.145 41.900 42.059 -0.024 0.000 0.953 355 L HN -0.040 nan 8.230 nan 0.000 0.452 356 V N 1.155 121.107 119.914 0.063 0.000 2.599 356 V HA -0.117 4.003 4.120 -0.000 0.000 0.300 356 V C 0.501 176.620 176.094 0.043 0.000 1.034 356 V CA 0.129 62.481 62.300 0.087 0.000 1.115 356 V CB 0.692 32.578 31.823 0.105 0.000 0.934 356 V HN 0.142 nan 8.190 nan 0.000 0.485 357 D N 5.427 125.857 120.400 0.051 0.000 2.435 357 D HA 0.086 4.726 4.640 -0.000 0.000 0.230 357 D C 1.382 177.698 176.300 0.027 0.000 1.215 357 D CA -0.329 53.690 54.000 0.031 0.000 0.947 357 D CB 0.466 41.290 40.800 0.040 0.000 1.048 357 D HN 0.356 nan 8.370 nan 0.000 0.512 358 R N 2.693 123.198 120.500 0.008 0.000 2.105 358 R HA -0.155 4.184 4.340 -0.000 0.000 0.239 358 R C 1.760 178.050 176.300 -0.016 0.000 1.135 358 R CA 1.261 57.360 56.100 -0.003 0.000 0.967 358 R CB -0.807 29.485 30.300 -0.014 0.000 0.861 358 R HN 0.471 nan 8.270 nan 0.000 0.442 359 A N 1.182 123.986 122.820 -0.027 0.000 1.873 359 A HA -0.004 4.316 4.320 -0.000 0.000 0.215 359 A C 2.433 179.964 177.584 -0.088 0.000 1.186 359 A CA 1.687 53.693 52.037 -0.052 0.000 0.616 359 A CB -0.573 18.397 19.000 -0.050 0.000 0.823 359 A HN 0.338 nan 8.150 nan 0.000 0.442 360 A N -0.487 122.285 122.820 -0.079 0.000 1.902 360 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 360 A C 2.138 179.642 177.584 -0.132 0.000 1.181 360 A CA 1.737 53.677 52.037 -0.161 0.000 0.623 360 A CB -0.662 18.332 19.000 -0.010 0.000 0.818 360 A HN 0.663 nan 8.150 nan 0.000 0.443 361 L N -0.039 121.212 121.223 0.046 0.000 2.012 361 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 361 L C 2.621 179.521 176.870 0.049 0.000 1.073 361 L CA 2.644 57.559 54.840 0.124 0.000 0.748 361 L CB -0.845 41.268 42.059 0.090 0.000 0.891 361 L HN 0.366 nan 8.230 nan 0.000 0.431 362 S N -0.657 115.034 115.700 -0.015 0.000 2.370 362 S HA -0.151 4.319 4.470 -0.000 0.000 0.226 362 S C 2.066 176.632 174.600 -0.056 0.000 1.033 362 S CA 1.362 59.544 58.200 -0.030 0.000 1.011 362 S CB -0.913 62.262 63.200 -0.042 0.000 0.852 362 S HN 0.669 nan 8.310 nan 0.000 0.457 363 G N -0.547 108.168 108.800 -0.141 0.000 2.418 363 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.217 363 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.217 363 G C 1.140 175.946 174.900 -0.156 0.000 1.158 363 G CA 0.929 45.906 45.100 -0.205 0.000 0.771 363 G HN 0.599 nan 8.290 nan 0.000 0.545 364 Y N 0.971 121.270 120.300 -0.002 0.000 2.352 364 Y HA -0.021 4.529 4.550 -0.000 0.000 0.292 364 Y C 3.077 178.977 175.900 -0.001 0.000 1.136 364 Y CA 1.030 59.130 58.100 0.000 0.000 1.227 364 Y CB -0.367 38.096 38.460 0.005 0.000 0.991 364 Y HN 0.300 nan 8.280 nan 0.000 0.545 365 Q N -0.241 119.636 119.800 0.128 0.000 2.049 365 Q HA -0.147 4.193 4.340 -0.000 0.000 0.198 365 Q C 1.960 177.986 176.000 0.042 0.000 0.971 365 Q CA 1.205 57.050 55.803 0.071 0.000 0.833 365 Q CB -0.069 28.693 28.738 0.040 0.000 0.896 365 Q HN 0.378 nan 8.270 nan 0.000 0.434 366 E N 0.989 121.201 120.200 0.021 0.000 2.153 366 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 366 E C 1.076 177.687 176.600 0.019 0.000 0.988 366 E CA 0.930 57.334 56.400 0.008 0.000 0.811 366 E CB -0.063 29.630 29.700 -0.012 0.000 0.746 366 E HN 0.359 nan 8.360 nan 0.000 0.466 367 D N 0.224 120.646 120.400 0.036 0.000 2.340 367 D HA -0.003 4.637 4.640 -0.000 0.000 0.220 367 D C -0.257 176.078 176.300 0.058 0.000 1.039 367 D CA 0.005 54.034 54.000 0.048 0.000 0.866 367 D CB -0.253 40.587 40.800 0.067 0.000 0.913 367 D HN 0.147 nan 8.370 nan 0.000 0.523 368 N N 1.345 120.079 118.700 0.058 0.000 2.740 368 N HA -0.182 4.558 4.740 -0.000 0.000 0.248 368 N C -0.672 174.869 175.510 0.052 0.000 1.062 368 N CA 0.435 53.513 53.050 0.047 0.000 0.704 368 N CB -0.679 37.826 38.487 0.029 0.000 0.968 368 N HN 0.088 nan 8.380 nan 0.000 0.547 369 D N -0.025 120.427 120.400 0.086 0.000 2.564 369 D HA 0.451 5.091 4.640 -0.000 0.000 0.226 369 D C 1.127 177.429 176.300 0.002 0.000 1.149 369 D CA 0.305 54.340 54.000 0.058 0.000 0.994 369 D CB 0.123 41.010 40.800 0.145 0.000 1.029 369 D HN 0.379 nan 8.370 nan 0.000 0.517 370 A N 3.304 126.122 122.820 -0.003 0.000 1.892 370 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 370 A C 2.055 179.609 177.584 -0.049 0.000 1.188 370 A CA 1.111 53.140 52.037 -0.013 0.000 0.631 370 A CB -0.519 18.478 19.000 -0.005 0.000 0.822 370 A HN 0.578 nan 8.150 nan 0.000 0.447 371 L N -1.276 119.904 121.223 -0.072 0.000 1.989 371 L HA -0.189 4.151 4.340 -0.000 0.000 0.211 371 L C 2.455 179.221 176.870 -0.173 0.000 1.071 371 L CA 2.067 56.849 54.840 -0.097 0.000 0.749 371 L CB -0.259 41.747 42.059 -0.088 0.000 0.890 371 L HN 0.299 nan 8.230 nan 0.000 0.431 372 M N -0.818 118.591 119.600 -0.318 0.000 2.319 372 M HA -0.051 4.429 4.480 -0.000 0.000 0.265 372 M C 2.347 178.317 176.300 -0.551 0.000 1.068 372 M CA 1.430 56.352 55.300 -0.630 0.000 1.118 372 M CB -1.533 30.274 32.600 -1.323 0.000 1.395 372 M HN 0.474 nan 8.290 nan 0.000 0.435 373 A N -0.681 121.980 122.820 -0.265 0.000 1.873 373 A HA -0.141 4.179 4.320 -0.000 0.000 0.215 373 A C 2.384 179.974 177.584 0.009 0.000 1.186 373 A CA 2.276 54.307 52.037 -0.011 0.000 0.616 373 A CB -1.126 17.911 19.000 0.061 0.000 0.823 373 A HN 0.411 nan 8.150 nan 0.000 0.442 374 T N -0.954 113.594 114.554 -0.010 0.000 2.867 374 T HA -0.115 4.235 4.350 -0.000 0.000 0.268 374 T C 1.900 176.621 174.700 0.034 0.000 1.057 374 T CA 1.789 63.912 62.100 0.039 0.000 1.136 374 T CB -0.209 68.678 68.868 0.032 0.000 0.874 374 T HN 0.601 nan 8.240 nan 0.000 0.466 375 E N 0.397 120.575 120.200 -0.036 0.000 2.204 375 E HA -0.058 4.292 4.350 -0.000 0.000 0.194 375 E C 2.121 178.721 176.600 0.000 0.000 0.989 375 E CA 1.421 57.797 56.400 -0.040 0.000 0.824 375 E CB -0.580 29.062 29.700 -0.097 0.000 0.756 375 E HN 0.375 nan 8.360 nan 0.000 0.477 376 T N 0.751 115.317 114.554 0.019 0.000 2.821 376 T HA -0.055 4.295 4.350 -0.000 0.000 0.267 376 T C 1.714 176.493 174.700 0.131 0.000 1.046 376 T CA 1.196 63.352 62.100 0.093 0.000 1.139 376 T CB -0.156 68.816 68.868 0.175 0.000 0.871 376 T HN 0.143 nan 8.240 nan 0.000 0.454 377 L N 0.332 121.656 121.223 0.169 0.000 2.072 377 L HA -0.033 4.307 4.340 -0.000 0.000 0.205 377 L C 2.735 179.744 176.870 0.232 0.000 1.079 377 L CA 0.941 55.960 54.840 0.299 0.000 0.752 377 L CB -0.386 41.899 42.059 0.376 0.000 0.906 377 L HN 0.056 nan 8.230 nan 0.000 0.436 378 K N 0.462 120.944 120.400 0.137 0.000 2.147 378 K HA -0.123 4.197 4.320 -0.000 0.000 0.205 378 K C 2.131 178.729 176.600 -0.004 0.000 1.049 378 K CA 1.158 57.472 56.287 0.045 0.000 0.936 378 K CB -0.260 32.231 32.500 -0.015 0.000 0.722 378 K HN 0.309 nan 8.250 nan 0.000 0.446 379 R N 0.174 120.679 120.500 0.009 0.000 2.120 379 R HA -0.073 4.267 4.340 -0.000 0.000 0.234 379 R C 2.255 178.535 176.300 -0.033 0.000 1.123 379 R CA 1.274 57.363 56.100 -0.017 0.000 0.975 379 R CB -0.230 30.072 30.300 0.004 0.000 0.866 379 R HN 0.159 nan 8.270 nan 0.000 0.446 380 A N 0.084 122.907 122.820 0.006 0.000 1.874 380 A HA -0.162 4.157 4.320 -0.000 0.000 0.214 380 A C 1.923 179.427 177.584 -0.134 0.000 1.189 380 A CA 0.791 52.829 52.037 0.001 0.000 0.615 380 A CB -0.655 18.443 19.000 0.163 0.000 0.830 380 A HN 0.403 nan 8.150 nan 0.000 0.443 381 Y N 0.867 120.878 120.300 -0.481 0.000 2.224 381 Y HA -0.143 4.407 4.550 0.000 0.000 0.289 381 Y C 2.327 178.008 175.900 -0.366 0.000 1.146 381 Y CA 1.798 59.464 58.100 -0.722 0.000 1.182 381 Y CB -0.213 37.652 38.460 -0.991 0.000 0.983 381 Y HN 0.225 nan 8.280 nan 0.000 0.524 382 R N -0.287 119.996 120.500 -0.361 0.000 2.235 382 R HA -0.016 4.324 4.340 -0.000 0.000 0.213 382 R C 0.398 176.513 176.300 -0.307 0.000 1.059 382 R CA 0.917 56.798 56.100 -0.364 0.000 0.997 382 R CB -0.541 29.641 30.300 -0.196 0.000 0.884 382 R HN 0.170 nan 8.270 nan 0.000 0.462 383 T N 1.596 115.998 114.554 -0.254 0.000 2.853 383 T HA -0.035 4.315 4.350 -0.000 0.000 0.298 383 T C -0.138 174.435 174.700 -0.213 0.000 0.978 383 T CA -0.052 61.932 62.100 -0.194 0.000 1.152 383 T CB 0.920 69.701 68.868 -0.146 0.000 0.914 383 T HN -0.001 nan 8.240 nan 0.000 0.539 384 D N 3.226 123.522 120.400 -0.173 0.000 2.393 384 D HA 0.119 4.759 4.640 -0.000 0.000 0.232 384 D C 1.077 177.303 176.300 -0.124 0.000 1.192 384 D CA -0.751 53.157 54.000 -0.154 0.000 0.882 384 D CB 0.379 41.104 40.800 -0.125 0.000 1.038 384 D HN 0.332 nan 8.370 nan 0.000 0.499 385 V N 1.649 121.489 119.914 -0.124 0.000 3.577 385 V HA 0.130 4.250 4.120 -0.000 0.000 0.294 385 V C 1.679 177.736 176.094 -0.062 0.000 1.317 385 V CA 0.076 62.318 62.300 -0.098 0.000 1.169 385 V CB -0.013 31.746 31.823 -0.107 0.000 1.011 385 V HN 0.290 nan 8.190 nan 0.000 0.426 386 E N 2.621 122.786 120.200 -0.058 0.000 2.097 386 E HA -0.127 4.223 4.350 -0.000 0.000 0.196 386 E C -0.165 176.439 176.600 0.008 0.000 1.000 386 E CA 2.388 58.769 56.400 -0.031 0.000 0.804 386 E CB -1.463 28.216 29.700 -0.035 0.000 0.740 386 E HN 0.513 nan 8.360 nan 0.000 0.454 387 P HA -0.100 nan 4.420 nan 0.000 0.216 387 P C 1.231 178.659 177.300 0.213 0.000 1.150 387 P CA 1.281 64.450 63.100 0.115 0.000 0.837 387 P CB -0.029 31.734 31.700 0.105 0.000 0.786 388 I N -1.866 118.787 120.570 0.139 0.000 2.252 388 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 388 I C 1.890 178.068 176.117 0.101 0.000 1.102 388 I CA 1.125 62.531 61.300 0.176 0.000 1.385 388 I CB -0.605 37.424 38.000 0.049 0.000 1.064 388 I HN -0.102 nan 8.210 nan 0.000 0.414 389 L N 0.821 122.069 121.223 0.041 0.000 2.017 389 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 389 L C 2.705 179.587 176.870 0.020 0.000 1.073 389 L CA 2.152 57.003 54.840 0.017 0.000 0.745 389 L CB -1.198 40.855 42.059 -0.011 0.000 0.894 389 L HN 0.187 nan 8.230 nan 0.000 0.432 390 A N -0.848 121.985 122.820 0.022 0.000 1.898 390 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 390 A C 2.319 179.895 177.584 -0.014 0.000 1.181 390 A CA 1.670 53.711 52.037 0.006 0.000 0.620 390 A CB -0.501 18.504 19.000 0.008 0.000 0.819 390 A HN 0.393 nan 8.150 nan 0.000 0.442 391 E N 0.398 120.586 120.200 -0.020 0.000 2.106 391 E HA -0.023 4.327 4.350 -0.000 0.000 0.192 391 E C 1.964 178.522 176.600 -0.070 0.000 0.984 391 E CA 1.502 57.831 56.400 -0.120 0.000 0.806 391 E CB -0.488 29.018 29.700 -0.323 0.000 0.750 391 E HN 0.441 nan 8.360 nan 0.000 0.458 392 A N 0.828 123.644 122.820 -0.006 0.000 1.902 392 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 392 A C 2.244 179.837 177.584 0.014 0.000 1.181 392 A CA 1.696 53.742 52.037 0.015 0.000 0.623 392 A CB -0.466 18.559 19.000 0.041 0.000 0.818 392 A HN 0.215 nan 8.150 nan 0.000 0.443 393 R N -1.176 119.330 120.500 0.011 0.000 2.075 393 R HA -0.071 4.269 4.340 -0.000 0.000 0.232 393 R C 2.553 178.851 176.300 -0.003 0.000 1.126 393 R CA 1.329 57.437 56.100 0.013 0.000 0.963 393 R CB -0.325 29.980 30.300 0.009 0.000 0.858 393 R HN 0.549 nan 8.270 nan 0.000 0.435 394 R N 1.249 121.734 120.500 -0.024 0.000 2.083 394 R HA -0.126 4.214 4.340 -0.000 0.000 0.237 394 R C 2.027 178.306 176.300 -0.036 0.000 1.137 394 R CA 1.598 57.675 56.100 -0.038 0.000 0.951 394 R CB -0.017 30.245 30.300 -0.062 0.000 0.851 394 R HN 0.169 nan 8.270 nan 0.000 0.434 395 R N -0.529 119.947 120.500 -0.040 0.000 2.280 395 R HA -0.033 4.307 4.340 -0.000 0.000 0.207 395 R C 1.398 177.697 176.300 -0.002 0.000 1.043 395 R CA 1.483 57.565 56.100 -0.030 0.000 1.006 395 R CB 0.061 30.338 30.300 -0.038 0.000 0.885 395 R HN 0.369 nan 8.270 nan 0.000 0.467 396 T N -3.785 110.777 114.554 0.013 0.000 3.129 396 T HA 0.308 4.658 4.350 -0.000 0.000 0.267 396 T C 1.118 175.838 174.700 0.033 0.000 1.018 396 T CA 0.230 62.352 62.100 0.035 0.000 0.903 396 T CB 1.162 70.069 68.868 0.066 0.000 1.067 396 T HN 0.314 nan 8.240 nan 0.000 0.549 397 G N 0.076 108.884 108.800 0.012 0.000 2.141 397 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.231 397 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.231 397 G C 0.421 175.324 174.900 0.005 0.000 0.984 397 G CA -0.279 44.825 45.100 0.006 0.000 0.660 397 G HN 0.991 nan 8.290 nan 0.000 0.525 398 G N -0.532 108.272 108.800 0.008 0.000 2.583 398 G HA2 0.865 4.825 3.960 -0.000 0.000 0.280 398 G HA3 0.865 4.825 3.960 -0.000 0.000 0.280 398 G C 0.150 175.047 174.900 -0.006 0.000 1.376 398 G CA 0.175 45.279 45.100 0.007 0.000 1.043 398 G HN 1.509 nan 8.290 nan 0.000 0.538 399 A N -1.397 121.422 122.820 -0.003 0.000 2.324 399 A HA 0.582 4.902 4.320 -0.000 0.000 0.330 399 A C 1.108 178.688 177.584 -0.007 0.000 1.165 399 A CA -0.494 51.539 52.037 -0.006 0.000 0.813 399 A CB 1.696 20.697 19.000 0.002 0.000 1.197 399 A HN 0.668 nan 8.150 nan 0.000 0.484 400 V N 1.006 120.914 119.914 -0.011 0.000 2.343 400 V HA -0.095 4.025 4.120 -0.000 0.000 0.247 400 V C 0.759 176.850 176.094 -0.005 0.000 1.051 400 V CA 2.392 64.685 62.300 -0.011 0.000 1.036 400 V CB -0.312 31.502 31.823 -0.015 0.000 0.654 400 V HN 0.881 nan 8.190 nan 0.000 0.451 401 D N -1.421 118.978 120.400 -0.001 0.000 2.408 401 D HA 0.247 4.887 4.640 -0.000 0.000 0.261 401 D C -1.974 174.334 176.300 0.012 0.000 1.190 401 D CA -2.082 51.920 54.000 0.004 0.000 0.910 401 D CB 1.949 42.752 40.800 0.006 0.000 1.097 401 D HN 0.047 nan 8.370 nan 0.000 0.522 402 P HA -0.177 nan 4.420 nan 0.000 0.213 402 P C 1.666 178.992 177.300 0.043 0.000 1.170 402 P CA 0.736 63.843 63.100 0.012 0.000 0.902 402 P CB 0.469 32.160 31.700 -0.015 0.000 0.789 403 V N -0.137 119.795 119.914 0.029 0.000 2.407 403 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 403 V C 2.456 178.624 176.094 0.122 0.000 1.055 403 V CA 2.207 64.550 62.300 0.071 0.000 1.049 403 V CB -1.785 30.056 31.823 0.030 0.000 0.662 403 V HN 0.110 nan 8.190 nan 0.000 0.455 404 A N -0.252 122.609 122.820 0.069 0.000 1.902 404 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 404 A C 2.404 180.024 177.584 0.059 0.000 1.181 404 A CA 2.540 54.611 52.037 0.056 0.000 0.623 404 A CB -0.937 18.081 19.000 0.029 0.000 0.818 404 A HN 0.502 nan 8.150 nan 0.000 0.443 405 T N -1.681 112.910 114.554 0.062 0.000 2.821 405 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 405 T C 1.779 176.527 174.700 0.079 0.000 1.046 405 T CA 1.512 63.643 62.100 0.051 0.000 1.139 405 T CB -0.413 68.478 68.868 0.038 0.000 0.871 405 T HN 0.577 nan 8.240 nan 0.000 0.454 406 Y N 2.318 122.612 120.300 -0.009 0.000 2.128 406 Y HA -0.154 4.396 4.550 0.000 0.000 0.284 406 Y C 2.433 178.353 175.900 0.034 0.000 1.154 406 Y CA 1.345 59.444 58.100 -0.002 0.000 1.149 406 Y CB -0.163 38.285 38.460 -0.019 0.000 0.976 406 Y HN 0.009 nan 8.280 nan 0.000 0.505 407 R N -0.204 120.315 120.500 0.032 0.000 2.092 407 R HA -0.054 4.286 4.340 -0.000 0.000 0.231 407 R C 2.464 178.721 176.300 -0.072 0.000 1.119 407 R CA 0.983 57.048 56.100 -0.057 0.000 0.970 407 R CB -0.566 29.766 30.300 0.054 0.000 0.864 407 R HN 0.425 nan 8.270 nan 0.000 0.440 408 A N 1.088 123.890 122.820 -0.030 0.000 2.067 408 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 408 A C 2.158 179.718 177.584 -0.040 0.000 1.158 408 A CA 1.648 53.669 52.037 -0.026 0.000 0.661 408 A CB -0.351 18.644 19.000 -0.008 0.000 0.801 408 A HN 0.413 nan 8.150 nan 0.000 0.452 409 S N -1.545 114.120 115.700 -0.059 0.000 2.461 409 S HA 0.292 4.762 4.470 -0.000 0.000 0.228 409 S C 1.573 176.140 174.600 -0.054 0.000 1.005 409 S CA 1.214 59.389 58.200 -0.042 0.000 0.942 409 S CB -0.590 62.598 63.200 -0.021 0.000 0.776 409 S HN 1.915 nan 8.310 nan 0.000 0.514 410 G N 0.321 109.053 108.800 -0.114 0.000 2.153 410 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.252 410 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.252 410 G C 0.239 175.072 174.900 -0.112 0.000 0.994 410 G CA 0.480 45.515 45.100 -0.108 0.000 0.698 410 G HN 0.597 nan 8.290 nan 0.000 0.521 411 Y N 0.961 121.088 120.300 -0.289 0.000 2.081 411 Y HA -0.229 4.321 4.550 -0.000 0.000 0.280 411 Y C 2.826 178.642 175.900 -0.139 0.000 1.163 411 Y CA 2.955 60.929 58.100 -0.210 0.000 1.135 411 Y CB -0.236 38.077 38.460 -0.245 0.000 0.970 411 Y HN 0.337 nan 8.280 nan 0.000 0.498 412 R N 0.915 121.346 120.500 -0.114 0.000 2.096 412 R HA -0.188 4.152 4.340 -0.000 0.000 0.240 412 R C 2.285 178.526 176.300 -0.099 0.000 1.139 412 R CA 1.951 58.034 56.100 -0.030 0.000 0.952 412 R CB -1.324 29.019 30.300 0.072 0.000 0.854 412 R HN 0.440 nan 8.270 nan 0.000 0.436 413 A N 0.699 123.461 122.820 -0.098 0.000 1.933 413 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 413 A C 2.281 179.800 177.584 -0.108 0.000 1.175 413 A CA 1.646 53.636 52.037 -0.078 0.000 0.628 413 A CB -0.651 18.311 19.000 -0.062 0.000 0.814 413 A HN 0.463 nan 8.150 nan 0.000 0.444 414 R N 0.234 120.634 120.500 -0.166 0.000 2.070 414 R HA -0.127 4.213 4.340 -0.000 0.000 0.232 414 R C 2.067 178.240 176.300 -0.210 0.000 1.138 414 R CA 2.402 58.391 56.100 -0.185 0.000 0.936 414 R CB -0.676 29.486 30.300 -0.229 0.000 0.839 414 R HN 0.501 nan 8.270 nan 0.000 0.429 415 V N -1.241 118.470 119.914 -0.338 0.000 2.759 415 V HA 0.015 4.135 4.120 -0.000 0.000 0.256 415 V C 2.271 178.295 176.094 -0.117 0.000 1.080 415 V CA 1.559 63.709 62.300 -0.250 0.000 1.101 415 V CB -0.918 30.712 31.823 -0.321 0.000 0.698 415 V HN 0.416 nan 8.190 nan 0.000 0.477 416 A N 0.636 123.398 122.820 -0.098 0.000 1.969 416 A HA 0.262 4.582 4.320 -0.000 0.000 0.218 416 A C 2.341 179.904 177.584 -0.036 0.000 1.169 416 A CA 1.716 53.727 52.037 -0.043 0.000 0.635 416 A CB -0.701 18.281 19.000 -0.030 0.000 0.810 416 A HN 0.952 nan 8.150 nan 0.000 0.445 417 A N -0.564 122.226 122.820 -0.050 0.000 2.178 417 A HA 0.116 4.436 4.320 -0.000 0.000 0.211 417 A C 1.613 179.178 177.584 -0.031 0.000 1.157 417 A CA 0.979 52.994 52.037 -0.036 0.000 0.780 417 A CB -0.168 18.809 19.000 -0.039 0.000 0.828 417 A HN 0.603 nan 8.150 nan 0.000 0.476 418 E N -0.590 119.586 120.200 -0.040 0.000 2.431 418 E HA 0.098 4.448 4.350 -0.000 0.000 0.200 418 E C 0.113 176.706 176.600 -0.011 0.000 0.995 418 E CA -0.035 56.348 56.400 -0.027 0.000 0.915 418 E CB 0.405 30.082 29.700 -0.038 0.000 0.930 418 E HN 0.428 nan 8.360 nan 0.000 0.496 419 R N 2.087 122.581 120.500 -0.010 0.000 2.589 419 R HA 0.325 4.665 4.340 -0.000 0.000 0.293 419 R C -2.418 173.888 176.300 0.010 0.000 0.963 419 R CA -2.068 54.036 56.100 0.007 0.000 0.905 419 R CB 0.811 31.119 30.300 0.014 0.000 1.144 419 R HN -0.054 nan 8.270 nan 0.000 0.459 420 P HA 0.011 nan 4.420 nan 0.000 0.269 420 P C -0.692 176.618 177.300 0.018 0.000 1.215 420 P CA -0.199 62.910 63.100 0.016 0.000 0.780 420 P CB 0.620 32.331 31.700 0.018 0.000 0.898 421 A N 2.389 125.219 122.820 0.017 0.000 2.425 421 A HA 0.390 4.710 4.320 -0.000 0.000 0.242 421 A C 0.463 178.060 177.584 0.022 0.000 1.077 421 A CA 0.033 52.082 52.037 0.020 0.000 0.781 421 A CB -0.237 18.775 19.000 0.020 0.000 1.020 421 A HN 0.544 nan 8.150 nan 0.000 0.494 422 S N -0.946 114.770 115.700 0.027 0.000 2.621 422 S HA 0.644 5.114 4.470 -0.000 0.000 0.302 422 S C -0.210 174.407 174.600 0.027 0.000 1.093 422 S CA -0.324 57.891 58.200 0.025 0.000 1.017 422 S CB 1.616 64.833 63.200 0.029 0.000 1.077 422 S HN 1.320 nan 8.310 nan 0.000 0.517 423 V N -0.327 119.599 119.914 0.019 0.000 2.581 423 V HA 0.976 5.096 4.120 -0.000 0.000 0.303 423 V C 0.118 176.216 176.094 0.007 0.000 1.041 423 V CA -1.149 61.162 62.300 0.019 0.000 0.907 423 V CB 0.888 32.718 31.823 0.012 0.000 0.994 423 V HN 0.971 nan 8.190 nan 0.000 0.442 424 A N 2.519 125.348 122.820 0.015 0.000 2.287 424 A HA 1.006 5.326 4.320 -0.000 0.000 0.273 424 A C 0.592 178.138 177.584 -0.063 0.000 1.091 424 A CA 0.283 52.304 52.037 -0.028 0.000 0.817 424 A CB 0.775 19.800 19.000 0.041 0.000 1.069 424 A HN 2.244 nan 8.150 nan 0.000 0.492 425 G N -1.353 107.360 108.800 -0.144 0.000 2.490 425 G HA2 0.589 4.549 3.960 -0.000 0.000 0.308 425 G HA3 0.589 4.549 3.960 -0.000 0.000 0.308 425 G C -0.218 174.592 174.900 -0.151 0.000 1.286 425 G CA 0.008 45.044 45.100 -0.107 0.000 0.825 425 G HN 1.347 nan 8.290 nan 0.000 0.479 426 G N -1.127 107.623 108.800 -0.083 0.000 2.504 426 G HA2 0.644 4.604 3.960 -0.000 0.000 0.288 426 G HA3 0.644 4.604 3.960 -0.000 0.000 0.288 426 G C 0.590 175.448 174.900 -0.069 0.000 1.182 426 G CA 0.543 45.604 45.100 -0.065 0.000 0.894 426 G HN 1.124 nan 8.290 nan 0.000 0.521 427 G N -0.920 107.841 108.800 -0.064 0.000 2.509 427 G HA2 0.421 4.381 3.960 -0.000 0.000 0.269 427 G HA3 0.421 4.381 3.960 -0.000 0.000 0.269 427 G C 1.262 176.122 174.900 -0.067 0.000 1.416 427 G CA 0.214 45.273 45.100 -0.070 0.000 1.052 427 G HN 1.010 nan 8.290 nan 0.000 0.542 428 G N -0.762 108.001 108.800 -0.062 0.000 2.708 428 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.210 428 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.210 428 G C 1.565 176.425 174.900 -0.067 0.000 1.141 428 G CA 0.713 45.789 45.100 -0.041 0.000 0.788 428 G HN 0.410 nan 8.290 nan 0.000 0.531 429 I N 1.070 121.558 120.570 -0.136 0.000 2.236 429 I HA -0.076 4.094 4.170 -0.000 0.000 0.249 429 I C 1.189 177.269 176.117 -0.062 0.000 1.102 429 I CA 1.092 62.297 61.300 -0.159 0.000 1.365 429 I CB -0.009 37.843 38.000 -0.248 0.000 1.051 429 I HN 0.369 nan 8.210 nan 0.000 0.420 430 I N 0.000 120.549 120.570 -0.036 0.000 2.984 430 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 430 I CA 0.000 61.295 61.300 -0.008 0.000 1.566 430 I CB 0.000 38.003 38.000 0.005 0.000 1.214 430 I HN 0.000 nan 8.210 nan 0.000 0.494