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 2vk8_1_A DATA FIRST_RESID 2 DATA SEQUENCE SEITLGKYLF ERLKQVNVNT VFGLPGDFNL SLLDKIYEVE GMRWAGNANE DATA SEQUENCE LNAAYAADGY ARIKGMSCII TTFGVGELSA LNGIAGSYAE HVGVLHVVGV DATA SEQUENCE PSISAQAKQL LLHHTLGNGD FTVFHRMSAN ISETTAMITD IATAPAEIDR DATA SEQUENCE CIRTTYVTQR PVYLGLPANL VDLNVPAKLL QTPIDMSLKP NDAESEKEVI DATA SEQUENCE DTILVLDKDA KNPVILADAC CSRHDVKAET KKLIDLTQFP AFVTPMGKGS DATA SEQUENCE IDEQHPRYGG VYVGTLSKPE VKEAVESADL ILSVGALLSD FNTGSFSYSY DATA SEQUENCE KTKNIVEFHS DHMKIRNATF PGVQMKFVLQ KLLTTIADAA KGYKPVAVPA DATA SEQUENCE RTPANAAVPA STPLKQEWMW NQLGNFLQEG DVVIAETGTS AFGINQTTFP DATA SEQUENCE NNTYGISQVL WGSIGFTTGA TLGAAFAAEE IDPKKRVILF IGDGSLQLTV DATA SEQUENCE QEISTMIRWG LKPYLFVLNN DGYTIQKLIH GPKAQYNEIQ GWDHLSLLPT DATA SEQUENCE FGAKDYETHR VATTGEWDKL TQDKSFNDNS KIRMIEVMLP VFDAPQNLVE DATA SEQUENCE QAKLTAATNA KQ 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.613 174.600 0.022 0.000 1.055 2 S CA 0.000 58.211 58.200 0.018 0.000 1.107 2 S CB 0.000 63.208 63.200 0.012 0.000 0.593 3 E N 0.769 120.982 120.200 0.023 0.000 2.317 3 E HA 0.632 5.024 4.350 0.071 0.000 0.270 3 E C -1.540 175.081 176.600 0.035 0.000 0.885 3 E CA -0.575 55.839 56.400 0.023 0.000 0.760 3 E CB 2.880 32.587 29.700 0.012 0.000 1.227 3 E HN 0.424 nan 8.360 nan 0.000 0.434 4 I N 1.071 121.668 120.570 0.045 0.000 2.769 4 I HA 0.273 4.485 4.170 0.071 0.000 0.298 4 I C -0.183 175.967 176.117 0.055 0.000 1.128 4 I CA -0.505 60.834 61.300 0.065 0.000 1.031 4 I CB 2.116 40.181 38.000 0.108 0.000 1.235 4 I HN 0.633 nan 8.210 nan 0.000 0.423 5 T N 3.493 118.081 114.554 0.056 0.000 2.900 5 T HA 0.068 4.461 4.350 0.071 0.000 0.307 5 T C 0.998 175.731 174.700 0.056 0.000 1.065 5 T CA -0.422 61.703 62.100 0.043 0.000 1.105 5 T CB 1.084 69.980 68.868 0.047 0.000 0.979 5 T HN 0.597 nan 8.240 nan 0.000 0.544 6 L N 2.793 124.022 121.223 0.011 0.000 2.079 6 L HA 0.133 4.515 4.340 0.071 0.000 0.210 6 L C 2.530 179.421 176.870 0.036 0.000 1.081 6 L CA 2.472 57.307 54.840 -0.008 0.000 0.752 6 L CB -1.331 40.691 42.059 -0.061 0.000 0.896 6 L HN 0.984 nan 8.230 nan 0.000 0.433 7 G N -0.967 107.852 108.800 0.031 0.000 2.421 7 G HA2 -0.335 3.668 3.960 0.071 0.000 0.216 7 G HA3 -0.335 3.668 3.960 0.071 0.000 0.216 7 G C 1.735 176.683 174.900 0.081 0.000 1.171 7 G CA 0.874 45.992 45.100 0.031 0.000 0.775 7 G HN 0.428 nan 8.290 nan 0.000 0.543 8 K N -0.733 119.757 120.400 0.149 0.000 2.097 8 K HA -0.117 4.246 4.320 0.071 0.000 0.205 8 K C 2.138 178.817 176.600 0.132 0.000 1.050 8 K CA 0.938 57.338 56.287 0.189 0.000 0.938 8 K CB -0.331 32.252 32.500 0.138 0.000 0.718 8 K HN 0.364 nan 8.250 nan 0.000 0.442 9 Y N 1.468 121.758 120.300 -0.016 0.000 2.151 9 Y HA -0.304 4.288 4.550 0.071 0.000 0.284 9 Y C 1.949 177.788 175.900 -0.102 0.000 1.166 9 Y CA 1.711 59.785 58.100 -0.043 0.000 1.163 9 Y CB -0.352 38.079 38.460 -0.047 0.000 0.974 9 Y HN 0.129 nan 8.280 nan 0.000 0.511 10 L N -0.478 120.714 121.223 -0.051 0.000 2.012 10 L HA -0.232 4.151 4.340 0.071 0.000 0.210 10 L C 1.946 178.570 176.870 -0.410 0.000 1.073 10 L CA 2.024 56.678 54.840 -0.310 0.000 0.748 10 L CB -1.100 40.622 42.059 -0.561 0.000 0.891 10 L HN 0.214 nan 8.230 nan 0.000 0.431 11 F N -0.109 119.808 119.950 -0.055 0.000 2.259 11 F HA -0.053 4.516 4.527 0.070 0.000 0.298 11 F C 2.499 178.236 175.800 -0.105 0.000 1.088 11 F CA 0.881 58.833 58.000 -0.080 0.000 1.358 11 F CB -0.730 38.221 39.000 -0.082 0.000 1.040 11 F HN 0.123 nan 8.300 nan 0.000 0.505 12 E N 0.258 120.460 120.200 0.004 0.000 2.077 12 E HA -0.154 4.239 4.350 0.071 0.000 0.193 12 E C 2.393 178.900 176.600 -0.155 0.000 0.989 12 E CA 0.735 57.088 56.400 -0.078 0.000 0.800 12 E CB -0.246 29.383 29.700 -0.119 0.000 0.746 12 E HN 0.260 nan 8.360 nan 0.000 0.452 13 R N 0.631 120.967 120.500 -0.274 0.000 2.081 13 R HA -0.033 4.350 4.340 0.071 0.000 0.235 13 R C 2.624 178.851 176.300 -0.123 0.000 1.131 13 R CA 0.605 56.554 56.100 -0.251 0.000 0.960 13 R CB -1.001 29.102 30.300 -0.328 0.000 0.856 13 R HN 0.247 nan 8.270 nan 0.000 0.436 14 L N 0.755 121.929 121.223 -0.080 0.000 2.042 14 L HA -0.186 4.197 4.340 0.071 0.000 0.210 14 L C 2.670 179.538 176.870 -0.003 0.000 1.076 14 L CA 1.493 56.325 54.840 -0.014 0.000 0.749 14 L CB -0.463 41.623 42.059 0.046 0.000 0.893 14 L HN 0.190 nan 8.230 nan 0.000 0.432 15 K N 0.156 120.555 120.400 -0.003 0.000 2.063 15 K HA -0.247 4.116 4.320 0.071 0.000 0.208 15 K C 2.111 178.694 176.600 -0.028 0.000 1.048 15 K CA 1.594 57.876 56.287 -0.009 0.000 0.928 15 K CB -0.043 32.451 32.500 -0.009 0.000 0.713 15 K HN 0.354 nan 8.250 nan 0.000 0.442 16 Q N 0.022 119.792 119.800 -0.051 0.000 2.170 16 Q HA -0.111 4.272 4.340 0.071 0.000 0.203 16 Q C 1.659 177.619 176.000 -0.066 0.000 0.976 16 Q CA 1.556 57.323 55.803 -0.061 0.000 0.858 16 Q CB 0.123 28.812 28.738 -0.080 0.000 0.907 16 Q HN 0.371 nan 8.270 nan 0.000 0.433 17 V N -2.524 117.350 119.914 -0.066 0.000 3.342 17 V HA 0.251 4.414 4.120 0.071 0.000 0.322 17 V C 0.136 176.195 176.094 -0.058 0.000 1.370 17 V CA 0.109 62.355 62.300 -0.092 0.000 1.170 17 V CB -0.150 31.610 31.823 -0.103 0.000 1.101 17 V HN 0.353 nan 8.190 nan 0.000 0.442 18 N N -0.405 118.281 118.700 -0.023 0.000 2.818 18 N HA -0.155 4.628 4.740 0.071 0.000 0.250 18 N C -0.350 175.212 175.510 0.085 0.000 1.108 18 N CA 1.032 54.087 53.050 0.009 0.000 0.745 18 N CB -1.536 36.939 38.487 -0.020 0.000 1.104 18 N HN 0.524 nan 8.380 nan 0.000 0.557 19 V N 1.260 121.231 119.914 0.096 0.000 2.334 19 V HA 0.295 4.458 4.120 0.071 0.000 0.267 19 V C 0.973 177.100 176.094 0.055 0.000 1.040 19 V CA -0.263 62.132 62.300 0.159 0.000 0.866 19 V CB 1.286 33.177 31.823 0.113 0.000 1.019 19 V HN 0.280 nan 8.190 nan 0.000 0.468 20 N N 1.951 120.686 118.700 0.058 0.000 2.210 20 N HA 0.102 4.885 4.740 0.071 0.000 0.203 20 N C 0.122 175.469 175.510 -0.272 0.000 1.175 20 N CA 0.031 53.043 53.050 -0.063 0.000 0.894 20 N CB 0.887 39.372 38.487 -0.002 0.000 1.041 20 N HN 0.578 nan 8.380 nan 0.000 0.506 21 T N 0.729 114.980 114.554 -0.504 0.000 2.807 21 T HA 0.511 4.903 4.350 0.071 0.000 0.279 21 T C -0.693 173.376 174.700 -1.052 0.000 0.993 21 T CA -0.501 61.014 62.100 -0.975 0.000 0.970 21 T CB 2.459 70.469 68.868 -1.430 0.000 0.950 21 T HN -0.321 nan 8.240 nan 0.000 0.441 22 V N 4.091 123.462 119.914 -0.905 0.000 2.495 22 V HA 0.570 4.733 4.120 0.071 0.000 0.298 22 V C -0.744 174.823 176.094 -0.877 0.000 1.031 22 V CA -0.874 61.090 62.300 -0.559 0.000 0.871 22 V CB 0.987 32.792 31.823 -0.030 0.000 0.988 22 V HN 0.755 nan 8.190 nan 0.000 0.432 23 F N 2.058 121.771 119.950 -0.396 0.000 2.411 23 F HA 0.933 5.504 4.527 0.072 0.000 0.324 23 F C 0.997 176.524 175.800 -0.455 0.000 1.086 23 F CA 0.596 58.294 58.000 -0.503 0.000 1.028 23 F CB 1.687 40.498 39.000 -0.315 0.000 1.284 23 F HN 0.832 nan 8.300 nan 0.000 0.501 24 G N 0.178 108.813 108.800 -0.276 0.000 2.316 24 G HA2 0.256 4.259 3.960 0.071 0.000 0.349 24 G HA3 0.256 4.259 3.960 0.071 0.000 0.349 24 G C -2.375 172.519 174.900 -0.011 0.000 1.274 24 G CA -1.203 43.872 45.100 -0.041 0.000 1.018 24 G HN 0.544 nan 8.290 nan 0.000 0.486 25 L N 1.585 123.009 121.223 0.335 0.000 2.388 25 L HA 0.715 5.097 4.340 0.071 0.000 0.264 25 L C -1.946 175.217 176.870 0.488 0.000 0.998 25 L CA -1.608 53.489 54.840 0.429 0.000 0.817 25 L CB 2.603 44.792 42.059 0.218 0.000 1.338 25 L HN 0.553 nan 8.230 nan 0.000 0.414 26 P HA 0.439 nan 4.420 nan 0.000 0.274 26 P C -0.737 176.671 177.300 0.180 0.000 1.237 26 P CA -0.247 62.977 63.100 0.208 0.000 0.793 26 P CB 1.371 33.145 31.700 0.124 0.000 0.977 27 G N 0.361 109.253 108.800 0.153 0.000 2.677 27 G HA2 0.273 4.276 3.960 0.071 0.000 0.291 27 G HA3 0.273 4.276 3.960 0.071 0.000 0.291 27 G C 0.461 175.416 174.900 0.091 0.000 1.435 27 G CA -0.508 44.692 45.100 0.167 0.000 0.826 27 G HN 0.461 nan 8.290 nan 0.000 0.491 28 D N -0.190 120.202 120.400 -0.013 0.000 2.172 28 D HA -0.199 4.484 4.640 0.071 0.000 0.196 28 D C 1.434 177.668 176.300 -0.110 0.000 0.999 28 D CA 1.370 55.285 54.000 -0.140 0.000 0.856 28 D CB -0.176 40.460 40.800 -0.273 0.000 0.934 28 D HN 0.234 nan 8.370 nan 0.000 0.453 29 F N 1.293 121.340 119.950 0.162 0.000 2.699 29 F HA 0.040 4.608 4.527 0.070 0.000 0.298 29 F C 1.466 177.315 175.800 0.082 0.000 1.154 29 F CA 0.892 58.960 58.000 0.112 0.000 1.457 29 F CB -0.518 38.568 39.000 0.144 0.000 1.106 29 F HN 0.156 nan 8.300 nan 0.000 0.585 30 N N -0.966 117.861 118.700 0.210 0.000 2.143 30 N HA 0.053 4.836 4.740 0.071 0.000 0.222 30 N C 0.986 176.517 175.510 0.036 0.000 1.264 30 N CA 0.159 53.283 53.050 0.124 0.000 0.897 30 N CB -0.857 37.710 38.487 0.133 0.000 1.092 30 N HN 0.219 nan 8.380 nan 0.000 0.516 31 L N -0.410 120.826 121.223 0.022 0.000 2.046 31 L HA -0.052 4.330 4.340 0.071 0.000 0.208 31 L C 2.360 179.217 176.870 -0.021 0.000 1.077 31 L CA 1.484 56.307 54.840 -0.027 0.000 0.747 31 L CB -0.629 41.416 42.059 -0.023 0.000 0.896 31 L HN 0.287 nan 8.230 nan 0.000 0.432 32 S N 0.141 115.847 115.700 0.010 0.000 2.382 32 S HA -0.168 4.345 4.470 0.071 0.000 0.228 32 S C 1.921 176.544 174.600 0.038 0.000 1.027 32 S CA 1.097 59.309 58.200 0.020 0.000 0.991 32 S CB -0.198 63.018 63.200 0.027 0.000 0.823 32 S HN 0.283 nan 8.310 nan 0.000 0.469 33 L N 1.839 123.094 121.223 0.052 0.000 2.017 33 L HA 0.034 4.417 4.340 0.071 0.000 0.208 33 L C 2.069 179.010 176.870 0.119 0.000 1.073 33 L CA 1.781 56.688 54.840 0.111 0.000 0.745 33 L CB -0.710 41.412 42.059 0.105 0.000 0.894 33 L HN 0.379 nan 8.230 nan 0.000 0.432 34 L N -0.684 120.505 121.223 -0.057 0.000 2.131 34 L HA -0.218 4.165 4.340 0.071 0.000 0.210 34 L C 2.187 178.932 176.870 -0.209 0.000 1.092 34 L CA 1.108 55.772 54.840 -0.293 0.000 0.759 34 L CB -1.006 40.733 42.059 -0.533 0.000 0.903 34 L HN 0.298 nan 8.230 nan 0.000 0.435 35 D N 0.416 120.798 120.400 -0.031 0.000 2.190 35 D HA -0.176 4.507 4.640 0.071 0.000 0.200 35 D C 2.080 178.417 176.300 0.061 0.000 0.992 35 D CA 1.102 55.153 54.000 0.085 0.000 0.854 35 D CB -0.063 40.766 40.800 0.049 0.000 0.936 35 D HN 0.245 nan 8.370 nan 0.000 0.462 36 K N 0.334 120.738 120.400 0.006 0.000 2.288 36 K HA 0.029 4.392 4.320 0.071 0.000 0.201 36 K C 2.260 178.740 176.600 -0.201 0.000 1.048 36 K CA 0.035 56.351 56.287 0.048 0.000 0.956 36 K CB -0.040 32.623 32.500 0.271 0.000 0.746 36 K HN 0.319 nan 8.250 nan 0.000 0.461 37 I N 0.322 120.439 120.570 -0.755 0.000 2.208 37 I HA -0.298 3.915 4.170 0.071 0.000 0.245 37 I C 1.640 177.381 176.117 -0.627 0.000 1.097 37 I CA 1.503 62.131 61.300 -1.120 0.000 1.363 37 I CB -0.412 36.755 38.000 -1.388 0.000 1.051 37 I HN 0.057 nan 8.210 nan 0.000 0.413 38 Y N 0.682 120.850 120.300 -0.219 0.000 2.583 38 Y HA -0.065 4.528 4.550 0.071 0.000 0.293 38 Y C 2.061 177.920 175.900 -0.069 0.000 1.157 38 Y CA 0.468 58.499 58.100 -0.114 0.000 1.315 38 Y CB -0.526 37.880 38.460 -0.091 0.000 1.021 38 Y HN 0.235 nan 8.280 nan 0.000 0.536 39 E N -0.381 119.840 120.200 0.034 0.000 2.479 39 E HA 0.099 4.492 4.350 0.071 0.000 0.193 39 E C -0.426 176.188 176.600 0.024 0.000 1.049 39 E CA 0.096 56.521 56.400 0.042 0.000 0.870 39 E CB 0.493 30.224 29.700 0.052 0.000 0.944 39 E HN 0.027 nan 8.360 nan 0.000 0.492 40 V N 2.121 122.029 119.914 -0.011 0.000 2.378 40 V HA 0.099 4.262 4.120 0.071 0.000 0.288 40 V C -0.065 176.018 176.094 -0.018 0.000 1.016 40 V CA -0.848 61.449 62.300 -0.005 0.000 0.840 40 V CB 1.457 33.286 31.823 0.010 0.000 0.994 40 V HN 0.105 nan 8.190 nan 0.000 0.431 41 E N 3.525 123.726 120.200 0.001 0.000 2.414 41 E HA 0.338 4.731 4.350 0.071 0.000 0.263 41 E C 1.200 177.796 176.600 -0.006 0.000 1.000 41 E CA 1.027 57.431 56.400 0.006 0.000 0.914 41 E CB 0.548 30.255 29.700 0.013 0.000 0.948 41 E HN 1.086 nan 8.360 nan 0.000 0.444 42 G N 3.954 112.750 108.800 -0.005 0.000 2.141 42 G HA2 -0.192 3.810 3.960 0.071 0.000 0.242 42 G HA3 -0.192 3.810 3.960 0.071 0.000 0.242 42 G C -0.093 174.777 174.900 -0.051 0.000 0.982 42 G CA 0.246 45.337 45.100 -0.015 0.000 0.662 42 G HN 0.389 nan 8.290 nan 0.000 0.527 43 M N 0.179 119.728 119.600 -0.083 0.000 2.364 43 M HA 0.604 5.127 4.480 0.071 0.000 0.334 43 M C 0.466 176.640 176.300 -0.210 0.000 1.107 43 M CA -0.687 54.515 55.300 -0.164 0.000 0.988 43 M CB 1.725 34.206 32.600 -0.200 0.000 1.673 43 M HN 0.534 nan 8.290 nan 0.000 0.441 44 R N 1.052 121.376 120.500 -0.294 0.000 2.808 44 R HA 0.605 4.987 4.340 0.071 0.000 0.272 44 R C -1.624 174.470 176.300 -0.343 0.000 0.995 44 R CA -0.885 55.051 56.100 -0.273 0.000 0.917 44 R CB 2.231 32.331 30.300 -0.333 0.000 1.217 44 R HN 0.824 nan 8.270 nan 0.000 0.471 45 W N 2.574 123.654 121.300 -0.366 0.000 2.376 45 W HA 0.404 5.107 4.660 0.071 0.000 0.312 45 W C -0.100 176.323 176.519 -0.159 0.000 1.060 45 W CA -0.393 56.758 57.345 -0.323 0.000 1.221 45 W CB 1.893 31.240 29.460 -0.187 0.000 1.281 45 W HN 0.949 nan 8.180 nan 0.000 0.456 46 A N 4.516 126.790 122.820 -0.910 0.000 1.902 46 A HA 0.075 4.438 4.320 0.071 0.000 0.217 46 A C 1.512 179.028 177.584 -0.113 0.000 1.181 46 A CA 1.660 53.320 52.037 -0.628 0.000 0.623 46 A CB -1.206 17.314 19.000 -0.800 0.000 0.818 46 A HN 1.571 nan 8.150 nan 0.000 0.443 47 G N -0.161 108.221 108.800 -0.696 0.000 2.417 47 G HA2 -0.230 3.773 3.960 0.071 0.000 0.291 47 G HA3 -0.230 3.773 3.960 0.071 0.000 0.291 47 G C -0.334 174.529 174.900 -0.060 0.000 1.094 47 G CA 0.215 45.194 45.100 -0.200 0.000 1.146 47 G HN 0.721 nan 8.290 nan 0.000 0.519 48 N N -0.390 118.219 118.700 -0.153 0.000 2.415 48 N HA 0.502 5.285 4.740 0.071 0.000 0.248 48 N C 1.552 177.067 175.510 0.008 0.000 1.271 48 N CA 0.392 53.428 53.050 -0.024 0.000 0.913 48 N CB 0.669 39.140 38.487 -0.027 0.000 1.129 48 N HN 0.541 nan 8.380 nan 0.000 0.444 49 A N 0.739 123.560 122.820 0.002 0.000 2.081 49 A HA 0.040 4.403 4.320 0.071 0.000 0.214 49 A C 0.242 177.828 177.584 0.004 0.000 1.158 49 A CA 0.922 52.950 52.037 -0.014 0.000 0.724 49 A CB -0.565 18.391 19.000 -0.074 0.000 0.826 49 A HN 0.864 nan 8.150 nan 0.000 0.463 50 N N -2.732 115.973 118.700 0.008 0.000 2.927 50 N HA 0.315 5.097 4.740 0.071 0.000 0.248 50 N C -0.445 175.060 175.510 -0.009 0.000 1.443 50 N CA -0.405 52.652 53.050 0.010 0.000 0.870 50 N CB 0.372 38.867 38.487 0.014 0.000 1.444 50 N HN -0.161 nan 8.380 nan 0.000 0.519 51 E N -0.343 119.848 120.200 -0.015 0.000 2.152 51 E HA 0.043 4.436 4.350 0.071 0.000 0.192 51 E C 1.362 177.893 176.600 -0.116 0.000 0.983 51 E CA 0.568 56.945 56.400 -0.038 0.000 0.818 51 E CB -0.123 29.568 29.700 -0.014 0.000 0.758 51 E HN 0.508 nan 8.360 nan 0.000 0.467 52 L N 1.232 122.368 121.223 -0.146 0.000 2.017 52 L HA -0.173 4.210 4.340 0.071 0.000 0.208 52 L C 1.352 177.956 176.870 -0.445 0.000 1.073 52 L CA 1.801 56.450 54.840 -0.319 0.000 0.745 52 L CB -0.585 41.317 42.059 -0.262 0.000 0.894 52 L HN 0.048 nan 8.230 nan 0.000 0.432 53 N N 0.293 118.886 118.700 -0.179 0.000 2.166 53 N HA -0.144 4.639 4.740 0.071 0.000 0.186 53 N C 1.859 177.345 175.510 -0.040 0.000 1.019 53 N CA 1.571 54.612 53.050 -0.016 0.000 0.856 53 N CB -0.651 37.869 38.487 0.055 0.000 0.993 53 N HN 0.532 nan 8.380 nan 0.000 0.426 54 A N 0.884 123.662 122.820 -0.069 0.000 1.908 54 A HA -0.034 4.328 4.320 0.071 0.000 0.218 54 A C 2.351 179.841 177.584 -0.156 0.000 1.181 54 A CA 2.086 54.083 52.037 -0.067 0.000 0.627 54 A CB -0.897 18.087 19.000 -0.027 0.000 0.818 54 A HN 0.333 nan 8.150 nan 0.000 0.445 55 A N -1.429 121.287 122.820 -0.175 0.000 1.898 55 A HA -0.013 4.350 4.320 0.071 0.000 0.216 55 A C 2.070 179.641 177.584 -0.022 0.000 1.181 55 A CA 1.490 53.430 52.037 -0.162 0.000 0.620 55 A CB -0.764 18.106 19.000 -0.216 0.000 0.819 55 A HN 0.533 nan 8.150 nan 0.000 0.442 56 Y N 0.045 120.340 120.300 -0.008 0.000 2.165 56 Y HA -0.125 4.463 4.550 0.065 0.000 0.286 56 Y C 2.934 178.733 175.900 -0.170 0.000 1.155 56 Y CA 0.351 58.476 58.100 0.042 0.000 1.164 56 Y CB -1.160 37.316 38.460 0.027 0.000 0.978 56 Y HN 0.337 nan 8.280 nan 0.000 0.513 57 A N -0.071 122.664 122.820 -0.142 0.000 1.898 57 A HA -0.046 4.317 4.320 0.071 0.000 0.216 57 A C 2.518 179.604 177.584 -0.830 0.000 1.181 57 A CA 1.717 53.476 52.037 -0.462 0.000 0.620 57 A CB -1.150 17.544 19.000 -0.510 0.000 0.819 57 A HN 0.362 nan 8.150 nan 0.000 0.442 58 A N -0.170 122.132 122.820 -0.863 0.000 1.972 58 A HA -0.219 4.144 4.320 0.071 0.000 0.219 58 A C 1.940 179.452 177.584 -0.120 0.000 1.169 58 A CA 1.952 53.652 52.037 -0.561 0.000 0.635 58 A CB -0.539 18.331 19.000 -0.217 0.000 0.810 58 A HN 0.575 nan 8.150 nan 0.000 0.446 59 D N -0.231 120.159 120.400 -0.017 0.000 2.084 59 D HA -0.097 4.586 4.640 0.071 0.000 0.194 59 D C 2.119 178.499 176.300 0.133 0.000 0.990 59 D CA 1.698 55.783 54.000 0.141 0.000 0.826 59 D CB -0.533 40.475 40.800 0.346 0.000 0.971 59 D HN 0.309 nan 8.370 nan 0.000 0.453 60 G N -0.715 108.119 108.800 0.057 0.000 2.440 60 G HA2 -0.318 3.684 3.960 0.071 0.000 0.218 60 G HA3 -0.318 3.684 3.960 0.071 0.000 0.218 60 G C 1.683 176.600 174.900 0.028 0.000 1.154 60 G CA 0.973 46.082 45.100 0.016 0.000 0.767 60 G HN 0.387 nan 8.290 nan 0.000 0.552 61 Y N 1.883 122.134 120.300 -0.082 0.000 2.145 61 Y HA -0.008 4.584 4.550 0.071 0.000 0.286 61 Y C 2.959 178.865 175.900 0.011 0.000 1.145 61 Y CA 1.614 59.721 58.100 0.012 0.000 1.148 61 Y CB -0.311 38.224 38.460 0.125 0.000 0.981 61 Y HN 0.247 nan 8.280 nan 0.000 0.507 62 A N 0.464 123.411 122.820 0.210 0.000 1.933 62 A HA -0.202 4.161 4.320 0.071 0.000 0.218 62 A C 2.255 179.844 177.584 0.008 0.000 1.175 62 A CA 1.767 53.883 52.037 0.132 0.000 0.628 62 A CB -0.628 18.461 19.000 0.148 0.000 0.814 62 A HN 0.545 nan 8.150 nan 0.000 0.444 63 R N -0.776 119.717 120.500 -0.012 0.000 2.096 63 R HA -0.089 4.294 4.340 0.071 0.000 0.235 63 R C 1.689 177.787 176.300 -0.337 0.000 1.127 63 R CA 1.473 57.533 56.100 -0.065 0.000 0.968 63 R CB -0.241 30.077 30.300 0.030 0.000 0.861 63 R HN 0.461 nan 8.270 nan 0.000 0.440 64 I N -0.109 120.223 120.570 -0.397 0.000 2.628 64 I HA -0.058 4.155 4.170 0.071 0.000 0.255 64 I C 1.924 177.834 176.117 -0.345 0.000 1.119 64 I CA 1.106 62.099 61.300 -0.510 0.000 1.448 64 I CB -0.441 37.304 38.000 -0.425 0.000 1.133 64 I HN -0.043 nan 8.210 nan 0.000 0.438 65 K N 0.247 120.433 120.400 -0.358 0.000 2.242 65 K HA 0.191 4.553 4.320 0.071 0.000 0.200 65 K C 1.337 177.880 176.600 -0.094 0.000 1.050 65 K CA 1.212 57.312 56.287 -0.311 0.000 0.981 65 K CB 0.419 32.531 32.500 -0.646 0.000 0.795 65 K HN 0.327 nan 8.250 nan 0.000 0.477 66 G N -0.471 108.325 108.800 -0.007 0.000 3.180 66 G HA2 -0.111 3.891 3.960 0.071 0.000 0.197 66 G HA3 -0.111 3.891 3.960 0.071 0.000 0.197 66 G C 0.013 175.062 174.900 0.249 0.000 1.149 66 G CA 0.076 45.280 45.100 0.173 0.000 0.847 66 G HN 0.318 nan 8.290 nan 0.000 0.469 67 M N -0.499 119.241 119.600 0.234 0.000 2.924 67 M HA 0.817 5.340 4.480 0.071 0.000 0.271 67 M C -0.575 175.909 176.300 0.306 0.000 1.280 67 M CA -0.110 55.339 55.300 0.249 0.000 0.813 67 M CB 1.901 34.677 32.600 0.293 0.000 1.658 67 M HN 1.073 nan 8.290 nan 0.000 0.467 68 S N -0.218 115.640 115.700 0.263 0.000 2.671 68 S HA 0.844 5.357 4.470 0.071 0.000 0.277 68 S C -1.581 173.119 174.600 0.166 0.000 1.165 68 S CA -0.753 57.610 58.200 0.272 0.000 0.822 68 S CB 1.778 65.155 63.200 0.296 0.000 1.150 68 S HN 1.245 nan 8.310 nan 0.000 0.479 69 C N 1.500 120.883 119.300 0.140 0.000 2.608 69 C HA 0.797 5.300 4.460 0.071 0.000 0.325 69 C C -0.849 174.251 174.990 0.183 0.000 1.147 69 C CA -0.564 58.537 59.018 0.137 0.000 1.359 69 C CB -0.108 27.699 27.740 0.111 0.000 1.912 69 C HN 0.968 nan 8.230 nan 0.000 0.466 70 I N 6.731 127.407 120.570 0.178 0.000 2.474 70 I HA 0.656 4.868 4.170 0.071 0.000 0.294 70 I C -1.113 175.167 176.117 0.273 0.000 1.005 70 I CA -0.863 60.551 61.300 0.189 0.000 1.113 70 I CB 1.336 39.370 38.000 0.057 0.000 1.289 70 I HN 0.671 nan 8.210 nan 0.000 0.436 71 I N 6.926 127.695 120.570 0.332 0.000 2.406 71 I HA 0.392 4.605 4.170 0.071 0.000 0.290 71 I C 0.060 176.402 176.117 0.375 0.000 0.999 71 I CA -0.301 61.216 61.300 0.363 0.000 1.124 71 I CB 1.971 40.218 38.000 0.411 0.000 1.289 71 I HN 0.598 nan 8.210 nan 0.000 0.441 72 T N 0.525 115.269 114.554 0.318 0.000 2.858 72 T HA 0.465 4.857 4.350 0.071 0.000 0.285 72 T C -0.289 174.551 174.700 0.234 0.000 1.052 72 T CA -0.724 61.547 62.100 0.285 0.000 1.009 72 T CB 2.059 71.120 68.868 0.320 0.000 1.241 72 T HN 0.417 nan 8.240 nan 0.000 0.542 73 T N 0.479 115.169 114.554 0.227 0.000 2.902 73 T HA 0.500 4.893 4.350 0.071 0.000 0.283 73 T C -0.549 174.312 174.700 0.269 0.000 1.009 73 T CA -0.730 61.552 62.100 0.304 0.000 1.051 73 T CB 0.029 69.114 68.868 0.362 0.000 0.999 73 T HN 0.519 nan 8.240 nan 0.000 0.474 74 F N 3.848 123.919 119.950 0.202 0.000 2.604 74 F HA 0.280 4.852 4.527 0.075 0.000 0.390 74 F C 1.470 177.250 175.800 -0.033 0.000 1.053 74 F CA 1.959 60.007 58.000 0.079 0.000 1.256 74 F CB -0.285 38.670 39.000 -0.074 0.000 0.996 74 F HN 0.927 nan 8.300 nan 0.000 0.564 75 G N 3.795 112.003 108.800 -0.988 0.000 5.306 75 G HA2 -0.392 3.610 3.960 0.071 0.000 0.318 75 G HA3 -0.392 3.610 3.960 0.071 0.000 0.318 75 G C 1.036 175.472 174.900 -0.772 0.000 1.413 75 G CA 1.189 45.417 45.100 -1.453 0.000 0.981 75 G HN 1.603 nan 8.290 nan 0.000 0.788 76 V N -0.037 119.578 119.914 -0.498 0.000 2.515 76 V HA 0.350 4.513 4.120 0.071 0.000 0.250 76 V C 2.634 178.598 176.094 -0.217 0.000 1.058 76 V CA 2.580 64.665 62.300 -0.357 0.000 1.064 76 V CB -1.172 30.391 31.823 -0.433 0.000 0.675 76 V HN 1.500 nan 8.190 nan 0.000 0.461 77 G N 1.430 110.138 108.800 -0.152 0.000 2.417 77 G HA2 -0.138 3.865 3.960 0.071 0.000 0.212 77 G HA3 -0.138 3.865 3.960 0.071 0.000 0.212 77 G C 1.475 176.389 174.900 0.023 0.000 1.187 77 G CA 0.768 45.858 45.100 -0.016 0.000 0.804 77 G HN 0.738 nan 8.290 nan 0.000 0.534 78 E N 0.523 120.739 120.200 0.028 0.000 2.077 78 E HA -0.078 4.315 4.350 0.071 0.000 0.193 78 E C 2.382 179.030 176.600 0.080 0.000 0.989 78 E CA 0.778 57.280 56.400 0.170 0.000 0.800 78 E CB -0.511 29.267 29.700 0.131 0.000 0.746 78 E HN 0.405 nan 8.360 nan 0.000 0.452 79 L N 1.252 122.415 121.223 -0.099 0.000 2.141 79 L HA -0.099 4.284 4.340 0.071 0.000 0.209 79 L C 2.562 179.409 176.870 -0.038 0.000 1.094 79 L CA 1.011 55.805 54.840 -0.077 0.000 0.763 79 L CB -0.341 41.618 42.059 -0.168 0.000 0.908 79 L HN 0.165 nan 8.230 nan 0.000 0.437 80 S N 0.170 115.839 115.700 -0.052 0.000 2.400 80 S HA -0.152 4.361 4.470 0.071 0.000 0.232 80 S C 2.030 176.596 174.600 -0.056 0.000 1.025 80 S CA 1.242 59.417 58.200 -0.042 0.000 0.993 80 S CB -0.162 63.014 63.200 -0.040 0.000 0.808 80 S HN 0.514 nan 8.310 nan 0.000 0.478 81 A N 0.818 123.606 122.820 -0.053 0.000 2.169 81 A HA 0.253 4.615 4.320 0.071 0.000 0.212 81 A C 1.869 179.398 177.584 -0.092 0.000 1.153 81 A CA 0.303 52.267 52.037 -0.122 0.000 0.756 81 A CB -0.410 18.459 19.000 -0.218 0.000 0.813 81 A HN 0.432 nan 8.150 nan 0.000 0.471 82 L N -0.285 120.931 121.223 -0.012 0.000 2.131 82 L HA -0.199 4.184 4.340 0.071 0.000 0.210 82 L C 2.418 179.309 176.870 0.036 0.000 1.092 82 L CA 1.717 56.572 54.840 0.025 0.000 0.759 82 L CB -0.589 41.503 42.059 0.055 0.000 0.903 82 L HN 0.514 nan 8.230 nan 0.000 0.435 83 N N 0.539 119.285 118.700 0.076 0.000 2.244 83 N HA -0.121 4.661 4.740 0.071 0.000 0.183 83 N C 1.793 177.429 175.510 0.210 0.000 1.016 83 N CA 1.370 54.556 53.050 0.227 0.000 0.866 83 N CB -0.094 38.565 38.487 0.287 0.000 0.980 83 N HN 0.210 nan 8.380 nan 0.000 0.430 84 G N 0.771 109.584 108.800 0.023 0.000 2.404 84 G HA2 -0.133 3.870 3.960 0.071 0.000 0.215 84 G HA3 -0.133 3.870 3.960 0.071 0.000 0.215 84 G C 1.400 176.298 174.900 -0.004 0.000 1.174 84 G CA 0.658 45.784 45.100 0.044 0.000 0.780 84 G HN 0.251 nan 8.290 nan 0.000 0.537 85 I N 2.032 122.564 120.570 -0.062 0.000 2.226 85 I HA -0.154 4.059 4.170 0.071 0.000 0.245 85 I C 3.268 179.307 176.117 -0.130 0.000 1.100 85 I CA 1.291 62.556 61.300 -0.057 0.000 1.374 85 I CB -1.375 36.621 38.000 -0.006 0.000 1.057 85 I HN 0.262 nan 8.210 nan 0.000 0.413 86 A N 1.056 123.736 122.820 -0.232 0.000 1.933 86 A HA -0.104 4.259 4.320 0.071 0.000 0.218 86 A C 2.522 179.503 177.584 -1.005 0.000 1.175 86 A CA 1.870 53.597 52.037 -0.517 0.000 0.628 86 A CB -1.327 17.363 19.000 -0.516 0.000 0.814 86 A HN 0.438 nan 8.150 nan 0.000 0.444 87 G N -0.814 107.280 108.800 -1.178 0.000 2.422 87 G HA2 -0.132 3.871 3.960 0.071 0.000 0.218 87 G HA3 -0.132 3.871 3.960 0.071 0.000 0.218 87 G C 1.787 176.422 174.900 -0.442 0.000 1.146 87 G CA 1.289 45.677 45.100 -1.187 0.000 0.769 87 G HN 0.496 nan 8.290 nan 0.000 0.547 88 S N -0.467 115.094 115.700 -0.231 0.000 2.383 88 S HA -0.107 4.406 4.470 0.071 0.000 0.227 88 S C 1.921 176.468 174.600 -0.089 0.000 1.026 88 S CA 1.007 59.154 58.200 -0.088 0.000 0.981 88 S CB -0.407 62.787 63.200 -0.010 0.000 0.818 88 S HN 0.524 nan 8.310 nan 0.000 0.472 89 Y N 2.351 122.516 120.300 -0.225 0.000 2.145 89 Y HA -0.159 4.433 4.550 0.071 0.000 0.286 89 Y C 2.473 178.266 175.900 -0.178 0.000 1.145 89 Y CA 1.208 59.188 58.100 -0.201 0.000 1.148 89 Y CB -0.679 37.659 38.460 -0.203 0.000 0.981 89 Y HN 0.226 nan 8.280 nan 0.000 0.507 90 A N 0.111 122.889 122.820 -0.070 0.000 1.908 90 A HA -0.183 4.180 4.320 0.071 0.000 0.218 90 A C 1.870 179.516 177.584 0.104 0.000 1.181 90 A CA 1.992 54.039 52.037 0.018 0.000 0.627 90 A CB -0.506 18.500 19.000 0.010 0.000 0.818 90 A HN 0.627 nan 8.150 nan 0.000 0.445 91 E N -1.123 119.102 120.200 0.042 0.000 2.476 91 E HA 0.081 4.474 4.350 0.071 0.000 0.196 91 E C -0.901 175.795 176.600 0.160 0.000 1.029 91 E CA -0.162 56.293 56.400 0.092 0.000 0.896 91 E CB -0.130 29.574 29.700 0.008 0.000 1.012 91 E HN 0.753 nan 8.360 nan 0.000 0.475 92 H N -0.473 118.514 119.070 -0.140 0.000 2.827 92 H HA -0.105 4.493 4.556 0.071 0.000 0.330 92 H C -0.804 174.422 175.328 -0.169 0.000 1.236 92 H CA -0.043 55.903 56.048 -0.170 0.000 1.165 92 H CB -1.798 27.881 29.762 -0.139 0.000 1.532 92 H HN -0.061 nan 8.280 nan 0.000 0.434 93 V N 0.327 120.219 119.914 -0.036 0.000 2.448 93 V HA 0.384 4.547 4.120 0.071 0.000 0.295 93 V C 1.087 177.176 176.094 -0.008 0.000 1.025 93 V CA -0.108 62.185 62.300 -0.013 0.000 0.859 93 V CB 1.994 33.840 31.823 0.038 0.000 0.988 93 V HN 0.559 nan 8.190 nan 0.000 0.431 94 G N 3.985 112.785 108.800 0.001 0.000 2.621 94 G HA2 0.443 4.446 3.960 0.071 0.000 0.306 94 G HA3 0.443 4.446 3.960 0.071 0.000 0.306 94 G C -0.477 174.477 174.900 0.091 0.000 0.893 94 G CA -0.037 45.086 45.100 0.038 0.000 1.486 94 G HN 0.525 nan 8.290 nan 0.000 0.477 95 V N 4.259 124.226 119.914 0.088 0.000 2.409 95 V HA 0.271 4.434 4.120 0.071 0.000 0.291 95 V C -0.106 176.060 176.094 0.121 0.000 1.020 95 V CA -0.936 61.425 62.300 0.103 0.000 0.848 95 V CB 1.597 33.464 31.823 0.073 0.000 0.990 95 V HN 0.608 nan 8.190 nan 0.000 0.430 96 L N 5.410 126.710 121.223 0.128 0.000 2.283 96 L HA 0.398 4.781 4.340 0.071 0.000 0.287 96 L C 0.015 176.984 176.870 0.164 0.000 1.073 96 L CA 0.353 55.271 54.840 0.129 0.000 0.822 96 L CB 0.216 42.334 42.059 0.098 0.000 1.186 96 L HN 0.735 nan 8.230 nan 0.000 0.436 97 H N 4.879 123.970 119.070 0.035 0.000 2.690 97 H HA 0.452 5.051 4.556 0.071 0.000 0.289 97 H C -1.180 174.078 175.328 -0.117 0.000 1.089 97 H CA -0.950 55.098 56.048 0.000 0.000 1.299 97 H CB 0.916 30.704 29.762 0.044 0.000 1.405 97 H HN 0.488 nan 8.280 nan 0.000 0.463 98 V N 6.687 126.624 119.914 0.038 0.000 2.439 98 V HA 0.159 4.322 4.120 0.071 0.000 0.282 98 V C -0.144 175.839 176.094 -0.185 0.000 1.039 98 V CA -0.661 61.556 62.300 -0.138 0.000 0.913 98 V CB 1.443 33.247 31.823 -0.031 0.000 0.983 98 V HN 0.486 nan 8.190 nan 0.000 0.460 99 V N 3.619 123.321 119.914 -0.354 0.000 2.409 99 V HA 0.589 4.752 4.120 0.071 0.000 0.291 99 V C 0.764 176.833 176.094 -0.041 0.000 1.020 99 V CA -0.578 61.600 62.300 -0.204 0.000 0.848 99 V CB 1.680 33.316 31.823 -0.312 0.000 0.990 99 V HN 0.955 nan 8.190 nan 0.000 0.430 100 G N 3.760 112.612 108.800 0.087 0.000 2.354 100 G HA2 0.499 4.502 3.960 0.071 0.000 0.266 100 G HA3 0.499 4.502 3.960 0.071 0.000 0.266 100 G C -0.201 174.799 174.900 0.167 0.000 1.242 100 G CA 0.025 45.207 45.100 0.137 0.000 0.923 100 G HN 0.977 nan 8.290 nan 0.000 0.476 101 V N 0.968 120.900 119.914 0.030 0.000 3.019 101 V HA 0.794 4.957 4.120 0.071 0.000 0.317 101 V C -2.574 173.256 176.094 -0.440 0.000 1.094 101 V CA -2.997 59.182 62.300 -0.202 0.000 1.000 101 V CB 2.141 33.929 31.823 -0.058 0.000 1.060 101 V HN 0.465 nan 8.190 nan 0.000 0.443 102 P HA 0.157 nan 4.420 nan 0.000 0.268 102 P C 0.034 177.144 177.300 -0.317 0.000 1.208 102 P CA 0.260 62.980 63.100 -0.634 0.000 0.777 102 P CB 0.274 31.517 31.700 -0.761 0.000 0.875 103 S N 2.193 117.803 115.700 -0.150 0.000 2.569 103 S HA 0.035 4.548 4.470 0.071 0.000 0.274 103 S C 1.493 175.973 174.600 -0.200 0.000 1.353 103 S CA -0.369 57.758 58.200 -0.122 0.000 1.023 103 S CB -0.121 63.046 63.200 -0.056 0.000 0.876 103 S HN 0.215 nan 8.310 nan 0.000 0.540 104 I N 2.130 122.609 120.570 -0.152 0.000 2.208 104 I HA -0.189 4.024 4.170 0.071 0.000 0.245 104 I C 2.861 178.874 176.117 -0.173 0.000 1.097 104 I CA 2.034 63.237 61.300 -0.161 0.000 1.363 104 I CB -2.264 35.672 38.000 -0.106 0.000 1.051 104 I HN 0.957 nan 8.210 nan 0.000 0.413 105 S N 1.434 117.055 115.700 -0.132 0.000 2.382 105 S HA -0.096 4.417 4.470 0.071 0.000 0.228 105 S C 2.263 176.772 174.600 -0.152 0.000 1.027 105 S CA 0.977 59.109 58.200 -0.114 0.000 0.991 105 S CB -0.664 62.493 63.200 -0.071 0.000 0.823 105 S HN 0.410 nan 8.310 nan 0.000 0.469 106 A N 1.791 124.496 122.820 -0.191 0.000 1.902 106 A HA -0.121 4.241 4.320 0.071 0.000 0.217 106 A C 2.376 179.673 177.584 -0.479 0.000 1.181 106 A CA 1.528 53.422 52.037 -0.239 0.000 0.623 106 A CB -0.809 18.066 19.000 -0.208 0.000 0.818 106 A HN 0.645 nan 8.150 nan 0.000 0.443 107 Q N -0.734 118.650 119.800 -0.695 0.000 2.079 107 Q HA -0.089 4.294 4.340 0.071 0.000 0.200 107 Q C 2.450 178.182 176.000 -0.448 0.000 0.974 107 Q CA 1.316 56.525 55.803 -0.990 0.000 0.840 107 Q CB -0.372 27.918 28.738 -0.747 0.000 0.898 107 Q HN 0.681 nan 8.270 nan 0.000 0.430 108 A N 1.664 124.325 122.820 -0.265 0.000 1.902 108 A HA -0.181 4.182 4.320 0.071 0.000 0.217 108 A C 1.798 179.331 177.584 -0.086 0.000 1.181 108 A CA 1.366 53.322 52.037 -0.134 0.000 0.623 108 A CB -0.234 18.704 19.000 -0.103 0.000 0.818 108 A HN 0.172 nan 8.150 nan 0.000 0.443 109 K N -0.524 119.822 120.400 -0.091 0.000 2.486 109 K HA 0.030 4.393 4.320 0.071 0.000 0.194 109 K C -0.223 176.386 176.600 0.015 0.000 1.033 109 K CA 0.384 56.651 56.287 -0.034 0.000 1.004 109 K CB 0.012 32.495 32.500 -0.029 0.000 0.798 109 K HN 0.559 nan 8.250 nan 0.000 0.495 110 Q N 1.014 120.828 119.800 0.023 0.000 2.435 110 Q HA -0.185 4.198 4.340 0.071 0.000 0.312 110 Q C -0.815 175.334 176.000 0.248 0.000 1.333 110 Q CA 0.225 56.168 55.803 0.233 0.000 0.883 110 Q CB -1.757 27.098 28.738 0.194 0.000 1.170 110 Q HN 0.412 nan 8.270 nan 0.000 0.443 111 L N 0.446 121.792 121.223 0.205 0.000 2.490 111 L HA 0.038 4.421 4.340 0.071 0.000 0.274 111 L C 1.034 178.049 176.870 0.242 0.000 1.201 111 L CA 0.036 54.984 54.840 0.180 0.000 0.869 111 L CB 0.194 42.328 42.059 0.126 0.000 1.123 111 L HN 0.351 nan 8.230 nan 0.000 0.484 112 L N 5.395 126.708 121.223 0.151 0.000 2.384 112 L HA 0.225 4.607 4.340 0.071 0.000 0.258 112 L C -0.110 176.842 176.870 0.136 0.000 1.266 112 L CA -0.108 54.803 54.840 0.118 0.000 1.162 112 L CB -0.299 41.811 42.059 0.086 0.000 1.375 112 L HN 0.492 nan 8.230 nan 0.000 0.420 113 L N 2.809 124.129 121.223 0.162 0.000 2.421 113 L HA 0.298 4.681 4.340 0.071 0.000 0.263 113 L C 0.598 177.556 176.870 0.146 0.000 1.122 113 L CA -1.004 53.935 54.840 0.165 0.000 0.804 113 L CB 0.766 42.932 42.059 0.179 0.000 1.150 113 L HN 0.479 nan 8.230 nan 0.000 0.457 114 H N 1.131 120.281 119.070 0.134 0.000 2.998 114 H HA -0.071 4.527 4.556 0.070 0.000 0.353 114 H C -0.088 175.375 175.328 0.225 0.000 1.099 114 H CA 0.135 56.228 56.048 0.074 0.000 1.393 114 H CB 0.162 29.839 29.762 -0.142 0.000 1.343 114 H HN 0.717 nan 8.280 nan 0.000 0.609 115 H N -1.571 117.698 119.070 0.332 0.000 3.237 115 H HA -0.185 4.415 4.556 0.073 0.000 0.231 115 H C 0.392 175.919 175.328 0.331 0.000 1.148 115 H CA 1.073 57.300 56.048 0.298 0.000 1.155 115 H CB -2.438 27.585 29.762 0.434 0.000 1.210 115 H HN 0.959 nan 8.280 nan 0.000 0.317 116 T N -2.558 112.229 114.554 0.388 0.000 2.948 116 T HA 0.632 5.025 4.350 0.071 0.000 0.285 116 T C 1.574 176.394 174.700 0.200 0.000 1.019 116 T CA -0.833 61.449 62.100 0.304 0.000 1.013 116 T CB 1.550 70.436 68.868 0.029 0.000 1.117 116 T HN 0.127 nan 8.240 nan 0.000 0.533 117 L N 0.846 122.139 121.223 0.117 0.000 2.610 117 L HA 0.277 4.660 4.340 0.071 0.000 0.232 117 L C 2.050 178.937 176.870 0.030 0.000 1.149 117 L CA 0.452 55.335 54.840 0.072 0.000 0.872 117 L CB -1.015 41.051 42.059 0.012 0.000 0.992 117 L HN 1.206 nan 8.230 nan 0.000 0.447 118 G N 1.525 110.334 108.800 0.015 0.000 2.148 118 G HA2 -0.322 3.681 3.960 0.071 0.000 0.254 118 G HA3 -0.322 3.681 3.960 0.071 0.000 0.254 118 G C 0.449 175.345 174.900 -0.007 0.000 0.981 118 G CA 0.608 45.717 45.100 0.016 0.000 0.670 118 G HN 0.628 nan 8.290 nan 0.000 0.528 119 N N -0.412 118.262 118.700 -0.043 0.000 2.177 119 N HA 0.410 5.192 4.740 0.071 0.000 0.218 119 N C 1.536 177.017 175.510 -0.049 0.000 1.182 119 N CA 0.619 53.645 53.050 -0.039 0.000 0.882 119 N CB 0.016 38.475 38.487 -0.046 0.000 1.052 119 N HN 1.503 nan 8.380 nan 0.000 0.519 120 G N 0.320 109.067 108.800 -0.087 0.000 2.168 120 G HA2 -0.296 3.707 3.960 0.071 0.000 0.263 120 G HA3 -0.296 3.707 3.960 0.071 0.000 0.263 120 G C -0.597 174.270 174.900 -0.055 0.000 0.977 120 G CA 0.382 45.460 45.100 -0.037 0.000 0.659 120 G HN 0.610 nan 8.290 nan 0.000 0.533 121 D N -0.395 119.895 120.400 -0.184 0.000 2.380 121 D HA 0.520 5.203 4.640 0.071 0.000 0.230 121 D C 0.821 176.989 176.300 -0.220 0.000 1.154 121 D CA -0.916 53.008 54.000 -0.125 0.000 0.859 121 D CB -0.182 40.531 40.800 -0.145 0.000 1.045 121 D HN 0.079 nan 8.370 nan 0.000 0.495 122 F N 1.199 121.159 119.950 0.017 0.000 2.765 122 F HA 0.045 4.616 4.527 0.073 0.000 0.302 122 F C 2.363 178.245 175.800 0.136 0.000 1.111 122 F CA 0.314 58.386 58.000 0.120 0.000 1.359 122 F CB 0.379 39.377 39.000 -0.003 0.000 1.097 122 F HN 0.384 nan 8.300 nan 0.000 0.577 123 T N -4.488 110.141 114.554 0.124 0.000 3.044 123 T HA 0.018 4.411 4.350 0.071 0.000 0.250 123 T C 1.918 176.572 174.700 -0.077 0.000 1.081 123 T CA 0.698 62.851 62.100 0.089 0.000 1.040 123 T CB -0.360 68.533 68.868 0.041 0.000 0.962 123 T HN 0.109 nan 8.240 nan 0.000 0.506 124 V N 0.744 120.475 119.914 -0.305 0.000 2.407 124 V HA -0.024 4.138 4.120 0.071 0.000 0.248 124 V C 1.961 177.822 176.094 -0.389 0.000 1.055 124 V CA 1.667 63.704 62.300 -0.438 0.000 1.049 124 V CB -0.842 30.613 31.823 -0.612 0.000 0.662 124 V HN 0.501 nan 8.190 nan 0.000 0.455 125 F N 0.104 120.007 119.950 -0.078 0.000 2.206 125 F HA 0.013 4.583 4.527 0.071 0.000 0.298 125 F C 2.377 178.106 175.800 -0.118 0.000 1.090 125 F CA 1.557 59.488 58.000 -0.115 0.000 1.323 125 F CB -1.393 37.476 39.000 -0.218 0.000 1.028 125 F HN 0.372 nan 8.300 nan 0.000 0.492 126 H N 0.849 119.864 119.070 -0.091 0.000 2.319 126 H HA -0.140 4.458 4.556 0.070 0.000 0.299 126 H C 2.357 177.469 175.328 -0.361 0.000 1.092 126 H CA 1.681 57.479 56.048 -0.418 0.000 1.302 126 H CB 0.075 29.755 29.762 -0.136 0.000 1.373 126 H HN 0.128 nan 8.280 nan 0.000 0.497 127 R N -0.147 120.172 120.500 -0.303 0.000 2.105 127 R HA -0.142 4.241 4.340 0.071 0.000 0.239 127 R C 2.702 178.874 176.300 -0.214 0.000 1.135 127 R CA 1.816 57.725 56.100 -0.317 0.000 0.967 127 R CB -0.127 30.032 30.300 -0.235 0.000 0.861 127 R HN 0.422 nan 8.270 nan 0.000 0.442 128 M N -0.328 119.188 119.600 -0.140 0.000 2.086 128 M HA -0.155 4.368 4.480 0.071 0.000 0.261 128 M C 2.261 178.501 176.300 -0.100 0.000 1.067 128 M CA 1.553 56.805 55.300 -0.081 0.000 1.116 128 M CB -0.128 32.477 32.600 0.008 0.000 1.348 128 M HN 0.044 nan 8.290 nan 0.000 0.407 129 S N 0.277 115.893 115.700 -0.139 0.000 2.419 129 S HA -0.041 4.472 4.470 0.071 0.000 0.233 129 S C 1.954 176.464 174.600 -0.150 0.000 1.016 129 S CA 1.049 59.171 58.200 -0.130 0.000 0.974 129 S CB -0.305 62.771 63.200 -0.207 0.000 0.786 129 S HN 0.536 nan 8.310 nan 0.000 0.492 130 A N 2.348 125.045 122.820 -0.204 0.000 2.024 130 A HA -0.120 4.243 4.320 0.071 0.000 0.220 130 A C 1.803 179.295 177.584 -0.154 0.000 1.164 130 A CA 1.199 53.141 52.037 -0.158 0.000 0.643 130 A CB -0.489 18.386 19.000 -0.209 0.000 0.806 130 A HN 0.504 nan 8.150 nan 0.000 0.451 131 N N 0.015 118.614 118.700 -0.169 0.000 2.453 131 N HA -0.059 4.724 4.740 0.071 0.000 0.183 131 N C 1.090 176.398 175.510 -0.338 0.000 1.041 131 N CA 1.609 54.540 53.050 -0.199 0.000 0.900 131 N CB -0.073 38.326 38.487 -0.148 0.000 0.961 131 N HN 0.821 nan 8.380 nan 0.000 0.443 132 I N -3.147 117.224 120.570 -0.330 0.000 3.658 132 I HA 0.357 4.570 4.170 0.071 0.000 0.328 132 I C -0.587 175.347 176.117 -0.304 0.000 1.567 132 I CA -0.409 60.579 61.300 -0.519 0.000 1.078 132 I CB 0.501 38.324 38.000 -0.296 0.000 1.267 132 I HN -0.293 nan 8.210 nan 0.000 0.495 133 S N 0.793 116.395 115.700 -0.163 0.000 2.542 133 S HA 0.300 4.813 4.470 0.071 0.000 0.293 133 S C 0.607 175.310 174.600 0.173 0.000 1.089 133 S CA -0.430 57.828 58.200 0.097 0.000 0.961 133 S CB 2.732 66.004 63.200 0.121 0.000 1.062 133 S HN 0.355 nan 8.310 nan 0.000 0.483 134 E N 1.674 122.022 120.200 0.247 0.000 2.072 134 E HA -0.030 4.363 4.350 0.071 0.000 0.191 134 E C 0.687 177.364 176.600 0.128 0.000 0.985 134 E CA 1.413 57.929 56.400 0.193 0.000 0.801 134 E CB 0.213 29.989 29.700 0.125 0.000 0.750 134 E HN 0.568 nan 8.360 nan 0.000 0.452 135 T N -1.845 112.786 114.554 0.129 0.000 2.792 135 T HA 0.544 4.937 4.350 0.071 0.000 0.303 135 T C -1.362 173.433 174.700 0.158 0.000 1.310 135 T CA -0.166 62.005 62.100 0.118 0.000 1.007 135 T CB 1.247 70.176 68.868 0.102 0.000 1.335 135 T HN 0.199 nan 8.240 nan 0.000 0.504 136 T N -0.563 114.096 114.554 0.176 0.000 2.883 136 T HA 0.879 5.272 4.350 0.071 0.000 0.296 136 T C -1.196 173.626 174.700 0.202 0.000 1.117 136 T CA -0.564 61.692 62.100 0.260 0.000 1.006 136 T CB 1.612 70.715 68.868 0.393 0.000 1.191 136 T HN 1.154 nan 8.240 nan 0.000 0.508 137 A N 1.790 124.706 122.820 0.160 0.000 2.459 137 A HA 0.749 5.112 4.320 0.071 0.000 0.296 137 A C -0.979 176.583 177.584 -0.037 0.000 1.039 137 A CA -0.811 51.264 52.037 0.064 0.000 0.698 137 A CB 1.757 20.780 19.000 0.038 0.000 1.261 137 A HN 0.983 nan 8.150 nan 0.000 0.405 138 M N 4.380 123.939 119.600 -0.068 0.000 2.043 138 M HA 0.494 5.017 4.480 0.071 0.000 0.322 138 M C -1.260 175.015 176.300 -0.041 0.000 0.962 138 M CA -0.996 54.240 55.300 -0.105 0.000 0.927 138 M CB 0.294 32.811 32.600 -0.137 0.000 1.466 138 M HN 0.521 nan 8.290 nan 0.000 0.412 139 I N 4.872 125.411 120.570 -0.051 0.000 2.533 139 I HA 0.192 4.404 4.170 0.071 0.000 0.284 139 I C 1.062 177.152 176.117 -0.045 0.000 1.109 139 I CA 0.416 61.689 61.300 -0.045 0.000 1.412 139 I CB 0.315 38.281 38.000 -0.056 0.000 1.396 139 I HN 0.910 nan 8.210 nan 0.000 0.543 140 T N -0.223 114.308 114.554 -0.038 0.000 2.969 140 T HA 0.145 4.538 4.350 0.071 0.000 0.258 140 T C 0.182 174.856 174.700 -0.043 0.000 0.962 140 T CA -0.225 61.850 62.100 -0.041 0.000 0.903 140 T CB 0.408 69.258 68.868 -0.030 0.000 1.177 140 T HN 0.436 nan 8.240 nan 0.000 0.511 141 D N 0.449 120.825 120.400 -0.042 0.000 2.549 141 D HA 0.393 5.076 4.640 0.071 0.000 0.251 141 D C 0.689 176.957 176.300 -0.053 0.000 1.153 141 D CA -0.895 53.079 54.000 -0.042 0.000 0.861 141 D CB 1.528 42.308 40.800 -0.034 0.000 1.207 141 D HN -0.035 nan 8.370 nan 0.000 0.543 142 I N 4.047 124.584 120.570 -0.056 0.000 2.335 142 I HA -0.142 4.071 4.170 0.071 0.000 0.251 142 I C 1.892 177.961 176.117 -0.080 0.000 1.129 142 I CA 1.722 62.979 61.300 -0.070 0.000 1.402 142 I CB -0.091 37.871 38.000 -0.062 0.000 1.069 142 I HN 0.535 nan 8.210 nan 0.000 0.424 143 A N -0.878 121.904 122.820 -0.062 0.000 1.969 143 A HA -0.172 4.191 4.320 0.071 0.000 0.218 143 A C 2.203 179.747 177.584 -0.066 0.000 1.169 143 A CA 2.114 54.115 52.037 -0.060 0.000 0.635 143 A CB -1.130 17.844 19.000 -0.042 0.000 0.810 143 A HN 0.546 nan 8.150 nan 0.000 0.445 144 T N -4.221 110.297 114.554 -0.061 0.000 3.054 144 T HA 0.554 4.947 4.350 0.071 0.000 0.255 144 T C 1.551 176.208 174.700 -0.071 0.000 1.035 144 T CA 0.787 62.853 62.100 -0.055 0.000 0.941 144 T CB 0.333 69.181 68.868 -0.032 0.000 1.026 144 T HN 0.412 nan 8.240 nan 0.000 0.533 145 A N 3.039 125.800 122.820 -0.098 0.000 1.877 145 A HA 0.132 4.495 4.320 0.071 0.000 0.216 145 A C 0.107 177.598 177.584 -0.155 0.000 1.186 145 A CA 1.108 53.078 52.037 -0.112 0.000 0.620 145 A CB -1.564 17.364 19.000 -0.121 0.000 0.822 145 A HN 0.455 nan 8.150 nan 0.000 0.443 146 P HA -0.144 nan 4.420 nan 0.000 0.215 146 P C 1.727 178.981 177.300 -0.076 0.000 1.153 146 P CA 2.009 64.862 63.100 -0.410 0.000 0.853 146 P CB -0.133 31.194 31.700 -0.621 0.000 0.788 147 A N -0.141 122.647 122.820 -0.053 0.000 1.933 147 A HA -0.207 4.155 4.320 0.071 0.000 0.218 147 A C 2.221 179.820 177.584 0.025 0.000 1.175 147 A CA 1.502 53.544 52.037 0.009 0.000 0.628 147 A CB -1.040 17.959 19.000 -0.001 0.000 0.814 147 A HN 0.072 nan 8.150 nan 0.000 0.444 148 E N -0.062 120.140 120.200 0.004 0.000 2.072 148 E HA -0.111 4.282 4.350 0.071 0.000 0.191 148 E C 2.001 178.619 176.600 0.031 0.000 0.985 148 E CA 0.891 57.300 56.400 0.015 0.000 0.801 148 E CB -0.361 29.337 29.700 -0.002 0.000 0.750 148 E HN 0.724 nan 8.360 nan 0.000 0.452 149 I N 1.642 122.235 120.570 0.038 0.000 2.163 149 I HA -0.292 3.921 4.170 0.071 0.000 0.243 149 I C 1.881 178.052 176.117 0.089 0.000 1.085 149 I CA 1.297 62.639 61.300 0.070 0.000 1.347 149 I CB -0.275 37.807 38.000 0.137 0.000 1.044 149 I HN -0.028 nan 8.210 nan 0.000 0.408 150 D N 0.378 120.851 120.400 0.122 0.000 2.123 150 D HA -0.215 4.468 4.640 0.071 0.000 0.196 150 D C 2.177 178.521 176.300 0.074 0.000 0.992 150 D CA 1.116 55.174 54.000 0.097 0.000 0.833 150 D CB -0.356 40.510 40.800 0.110 0.000 0.954 150 D HN 0.249 nan 8.370 nan 0.000 0.455 151 R N 0.202 120.743 120.500 0.068 0.000 2.081 151 R HA -0.112 4.271 4.340 0.071 0.000 0.235 151 R C 2.138 178.481 176.300 0.072 0.000 1.131 151 R CA 1.402 57.541 56.100 0.066 0.000 0.960 151 R CB -0.444 29.890 30.300 0.057 0.000 0.856 151 R HN 0.183 nan 8.270 nan 0.000 0.436 152 C N 0.266 119.606 119.300 0.067 0.000 2.429 152 C HA -0.028 4.475 4.460 0.071 0.000 0.277 152 C C 2.559 177.597 174.990 0.080 0.000 1.262 152 C CA 0.460 59.521 59.018 0.072 0.000 1.733 152 C CB -0.746 27.027 27.740 0.055 0.000 2.010 152 C HN 0.525 nan 8.230 nan 0.000 0.483 153 I N 0.545 121.158 120.570 0.071 0.000 2.179 153 I HA -0.209 4.004 4.170 0.071 0.000 0.242 153 I C 2.856 179.039 176.117 0.109 0.000 1.088 153 I CA 1.512 62.858 61.300 0.077 0.000 1.357 153 I CB -0.591 37.434 38.000 0.042 0.000 1.051 153 I HN 0.338 nan 8.210 nan 0.000 0.409 154 R N 0.677 121.237 120.500 0.101 0.000 2.083 154 R HA -0.191 4.192 4.340 0.071 0.000 0.237 154 R C 2.232 178.621 176.300 0.149 0.000 1.137 154 R CA 2.359 58.536 56.100 0.128 0.000 0.951 154 R CB -0.455 29.906 30.300 0.102 0.000 0.851 154 R HN 0.239 nan 8.270 nan 0.000 0.434 155 T N 0.228 114.852 114.554 0.117 0.000 2.746 155 T HA -0.107 4.285 4.350 0.071 0.000 0.267 155 T C 1.738 176.502 174.700 0.106 0.000 1.039 155 T CA 1.878 64.041 62.100 0.105 0.000 1.142 155 T CB -0.387 68.536 68.868 0.092 0.000 0.866 155 T HN 0.421 nan 8.240 nan 0.000 0.444 156 T N 0.903 115.528 114.554 0.120 0.000 2.665 156 T HA -0.156 4.237 4.350 0.071 0.000 0.268 156 T C 1.617 176.391 174.700 0.123 0.000 1.035 156 T CA 1.530 63.700 62.100 0.118 0.000 1.151 156 T CB -0.499 68.449 68.868 0.133 0.000 0.862 156 T HN 0.466 nan 8.240 nan 0.000 0.438 157 Y N 1.960 122.293 120.300 0.054 0.000 2.184 157 Y HA -0.095 4.498 4.550 0.071 0.000 0.290 157 Y C 2.472 178.406 175.900 0.056 0.000 1.129 157 Y CA 1.133 59.262 58.100 0.049 0.000 1.144 157 Y CB -0.454 38.034 38.460 0.046 0.000 0.995 157 Y HN 0.096 nan 8.280 nan 0.000 0.513 158 V N -2.070 117.884 119.914 0.067 0.000 2.548 158 V HA -0.134 4.029 4.120 0.071 0.000 0.249 158 V C 1.954 178.049 176.094 0.001 0.000 1.055 158 V CA 2.259 64.565 62.300 0.010 0.000 1.065 158 V CB -1.558 30.333 31.823 0.114 0.000 0.681 158 V HN 0.577 nan 8.190 nan 0.000 0.462 159 T N -4.312 110.258 114.554 0.025 0.000 3.057 159 T HA 0.050 4.442 4.350 0.071 0.000 0.254 159 T C 1.031 175.762 174.700 0.052 0.000 1.094 159 T CA 0.438 62.573 62.100 0.059 0.000 1.088 159 T CB -0.266 68.622 68.868 0.035 0.000 0.934 159 T HN 0.468 nan 8.240 nan 0.000 0.497 160 Q N 1.244 121.008 119.800 -0.060 0.000 2.451 160 Q HA -0.134 4.249 4.340 0.071 0.000 0.305 160 Q C -0.686 175.239 176.000 -0.124 0.000 1.345 160 Q CA 0.794 56.518 55.803 -0.131 0.000 0.854 160 Q CB -1.058 27.496 28.738 -0.306 0.000 1.162 160 Q HN 0.658 nan 8.270 nan 0.000 0.440 161 R N -0.766 119.685 120.500 -0.082 0.000 2.837 161 R HA 0.583 4.965 4.340 0.071 0.000 0.271 161 R C -2.552 173.769 176.300 0.034 0.000 0.993 161 R CA -2.180 53.859 56.100 -0.102 0.000 0.931 161 R CB 1.053 31.253 30.300 -0.166 0.000 1.206 161 R HN -0.138 nan 8.270 nan 0.000 0.474 162 P HA 0.110 nan 4.420 nan 0.000 0.269 162 P C -0.625 176.776 177.300 0.170 0.000 1.209 162 P CA -0.168 63.015 63.100 0.139 0.000 0.776 162 P CB 0.597 32.389 31.700 0.155 0.000 0.876 163 V N 2.894 122.912 119.914 0.173 0.000 2.789 163 V HA 0.325 4.487 4.120 0.071 0.000 0.311 163 V C -1.010 175.217 176.094 0.222 0.000 1.073 163 V CA -0.650 61.759 62.300 0.182 0.000 0.921 163 V CB 1.893 33.797 31.823 0.136 0.000 1.009 163 V HN 0.396 nan 8.190 nan 0.000 0.426 164 Y N 4.984 125.337 120.300 0.088 0.000 2.331 164 Y HA 0.750 5.342 4.550 0.070 0.000 0.338 164 Y C -0.829 175.063 175.900 -0.013 0.000 0.992 164 Y CA -0.769 57.356 58.100 0.042 0.000 1.121 164 Y CB 1.623 40.120 38.460 0.062 0.000 1.184 164 Y HN 0.568 nan 8.280 nan 0.000 0.469 165 L N 6.754 127.753 121.223 -0.374 0.000 2.415 165 L HA 0.700 5.083 4.340 0.071 0.000 0.268 165 L C -0.506 176.097 176.870 -0.445 0.000 0.984 165 L CA -0.276 54.404 54.840 -0.266 0.000 0.853 165 L CB 1.287 43.265 42.059 -0.135 0.000 1.215 165 L HN 0.755 nan 8.230 nan 0.000 0.419 166 G N 5.745 114.344 108.800 -0.335 0.000 2.325 166 G HA2 0.564 4.567 3.960 0.071 0.000 0.298 166 G HA3 0.564 4.567 3.960 0.071 0.000 0.298 166 G C -1.026 173.798 174.900 -0.127 0.000 1.134 166 G CA -0.456 44.504 45.100 -0.234 0.000 0.876 166 G HN 0.567 nan 8.290 nan 0.000 0.452 167 L N 4.273 125.438 121.223 -0.097 0.000 2.353 167 L HA 0.284 4.667 4.340 0.071 0.000 0.270 167 L C -2.325 174.520 176.870 -0.042 0.000 1.003 167 L CA -1.953 52.848 54.840 -0.065 0.000 0.862 167 L CB 2.639 44.661 42.059 -0.062 0.000 1.221 167 L HN 0.309 nan 8.230 nan 0.000 0.430 168 P HA -0.020 nan 4.420 nan 0.000 0.264 168 P C 0.538 177.825 177.300 -0.021 0.000 1.183 168 P CA 0.150 63.212 63.100 -0.063 0.000 0.763 168 P CB 1.113 32.762 31.700 -0.085 0.000 0.807 169 A N 4.689 127.519 122.820 0.017 0.000 1.940 169 A HA -0.238 4.125 4.320 0.071 0.000 0.219 169 A C 1.879 179.480 177.584 0.028 0.000 1.176 169 A CA 1.933 54.007 52.037 0.062 0.000 0.631 169 A CB -1.152 17.936 19.000 0.146 0.000 0.814 169 A HN 0.712 nan 8.150 nan 0.000 0.446 170 N N 0.413 119.115 118.700 0.004 0.000 2.270 170 N HA -0.080 4.703 4.740 0.071 0.000 0.181 170 N C 1.560 177.062 175.510 -0.014 0.000 1.016 170 N CA 1.424 54.470 53.050 -0.006 0.000 0.870 170 N CB -0.524 37.951 38.487 -0.020 0.000 0.979 170 N HN 0.514 nan 8.380 nan 0.000 0.431 171 L N 1.337 122.546 121.223 -0.023 0.000 2.240 171 L HA -0.003 4.380 4.340 0.071 0.000 0.211 171 L C 2.503 179.358 176.870 -0.025 0.000 1.106 171 L CA 0.491 55.312 54.840 -0.032 0.000 0.793 171 L CB -0.330 41.702 42.059 -0.045 0.000 0.927 171 L HN 0.071 nan 8.230 nan 0.000 0.446 172 V N -3.616 116.291 119.914 -0.012 0.000 2.867 172 V HA -0.181 3.982 4.120 0.071 0.000 0.260 172 V C 1.331 177.431 176.094 0.010 0.000 1.099 172 V CA 1.724 64.024 62.300 -0.001 0.000 1.122 172 V CB -0.490 31.343 31.823 0.016 0.000 0.708 172 V HN 0.368 nan 8.190 nan 0.000 0.490 173 D N 0.185 120.589 120.400 0.007 0.000 2.349 173 D HA 0.308 4.990 4.640 0.071 0.000 0.214 173 D C 0.668 176.969 176.300 0.001 0.000 1.063 173 D CA 0.078 54.084 54.000 0.010 0.000 0.847 173 D CB 0.441 41.248 40.800 0.011 0.000 0.933 173 D HN 0.448 nan 8.370 nan 0.000 0.513 174 L N 1.196 122.412 121.223 -0.011 0.000 2.375 174 L HA 0.197 4.579 4.340 0.071 0.000 0.271 174 L C 0.700 177.557 176.870 -0.022 0.000 1.107 174 L CA -0.564 54.265 54.840 -0.019 0.000 0.806 174 L CB 0.672 42.712 42.059 -0.030 0.000 1.146 174 L HN -0.253 nan 8.230 nan 0.000 0.447 175 N N 1.238 119.926 118.700 -0.020 0.000 2.529 175 N HA 0.412 5.195 4.740 0.071 0.000 0.278 175 N C -0.592 174.894 175.510 -0.041 0.000 1.146 175 N CA -0.210 52.829 53.050 -0.018 0.000 0.980 175 N CB 1.899 40.381 38.487 -0.008 0.000 1.124 175 N HN 0.385 nan 8.380 nan 0.000 0.458 176 V N -0.476 119.410 119.914 -0.047 0.000 3.074 176 V HA 0.719 4.881 4.120 0.071 0.000 0.314 176 V C -2.727 173.344 176.094 -0.038 0.000 1.117 176 V CA -2.609 59.640 62.300 -0.085 0.000 1.014 176 V CB 2.021 33.719 31.823 -0.209 0.000 1.057 176 V HN 0.391 nan 8.190 nan 0.000 0.438 177 P HA 0.322 nan 4.420 nan 0.000 0.271 177 P C 0.632 177.963 177.300 0.051 0.000 1.233 177 P CA 0.350 63.452 63.100 0.003 0.000 0.764 177 P CB 1.166 32.863 31.700 -0.004 0.000 0.825 178 A N 5.850 128.708 122.820 0.063 0.000 2.019 178 A HA -0.206 4.157 4.320 0.071 0.000 0.219 178 A C 1.969 179.605 177.584 0.087 0.000 1.164 178 A CA 1.366 53.458 52.037 0.092 0.000 0.644 178 A CB -0.897 18.140 19.000 0.063 0.000 0.805 178 A HN 0.522 nan 8.150 nan 0.000 0.449 179 K N 0.817 121.253 120.400 0.061 0.000 2.281 179 K HA -0.096 4.267 4.320 0.071 0.000 0.203 179 K C 1.560 178.201 176.600 0.068 0.000 1.046 179 K CA 1.587 57.904 56.287 0.051 0.000 0.938 179 K CB -0.825 31.695 32.500 0.034 0.000 0.737 179 K HN 0.509 nan 8.250 nan 0.000 0.458 180 L N 0.874 122.159 121.223 0.104 0.000 2.127 180 L HA -0.117 4.265 4.340 0.071 0.000 0.211 180 L C 2.457 179.416 176.870 0.148 0.000 1.089 180 L CA 0.853 55.779 54.840 0.143 0.000 0.757 180 L CB -0.436 41.742 42.059 0.197 0.000 0.899 180 L HN 0.086 nan 8.230 nan 0.000 0.434 181 L N -0.727 120.569 121.223 0.122 0.000 2.456 181 L HA -0.144 4.239 4.340 0.071 0.000 0.224 181 L C 2.314 179.184 176.870 -0.001 0.000 1.148 181 L CA 0.403 55.246 54.840 0.005 0.000 0.825 181 L CB -0.360 41.672 42.059 -0.046 0.000 0.937 181 L HN 0.336 nan 8.230 nan 0.000 0.450 182 Q N -0.610 119.203 119.800 0.022 0.000 2.451 182 Q HA 0.065 4.448 4.340 0.071 0.000 0.206 182 Q C 0.333 176.340 176.000 0.012 0.000 0.947 182 Q CA 0.499 56.310 55.803 0.013 0.000 0.937 182 Q CB 0.106 28.854 28.738 0.018 0.000 1.025 182 Q HN 0.305 nan 8.270 nan 0.000 0.511 183 T N 3.188 117.754 114.554 0.020 0.000 2.772 183 T HA 0.395 4.788 4.350 0.071 0.000 0.288 183 T C -2.432 172.276 174.700 0.012 0.000 0.994 183 T CA -1.419 60.692 62.100 0.019 0.000 0.951 183 T CB 1.766 70.652 68.868 0.029 0.000 0.933 183 T HN -0.051 nan 8.240 nan 0.000 0.447 184 P HA 0.245 nan 4.420 nan 0.000 0.270 184 P C -0.075 177.227 177.300 0.003 0.000 1.223 184 P CA -0.557 62.538 63.100 -0.009 0.000 0.785 184 P CB 0.456 32.149 31.700 -0.012 0.000 0.923 185 I N 1.291 121.857 120.570 -0.006 0.000 2.648 185 I HA -0.005 4.208 4.170 0.071 0.000 0.284 185 I C 1.046 177.173 176.117 0.017 0.000 1.153 185 I CA 0.146 61.453 61.300 0.012 0.000 1.426 185 I CB 0.068 38.071 38.000 0.005 0.000 1.381 185 I HN 0.283 nan 8.210 nan 0.000 0.571 186 D N 7.681 128.103 120.400 0.037 0.000 2.358 186 D HA 0.067 4.750 4.640 0.071 0.000 0.258 186 D C 0.248 176.590 176.300 0.070 0.000 1.223 186 D CA 0.086 54.117 54.000 0.051 0.000 0.886 186 D CB 0.872 41.708 40.800 0.060 0.000 1.120 186 D HN 0.335 nan 8.370 nan 0.000 0.482 187 M N 2.115 121.756 119.600 0.069 0.000 2.475 187 M HA 0.047 4.569 4.480 0.071 0.000 0.283 187 M C 0.347 176.765 176.300 0.196 0.000 1.165 187 M CA -0.247 55.120 55.300 0.112 0.000 0.976 187 M CB -0.562 32.017 32.600 -0.034 0.000 1.428 187 M HN 0.233 nan 8.290 nan 0.000 0.495 188 S N 0.400 116.197 115.700 0.161 0.000 2.578 188 S HA 0.771 5.284 4.470 0.071 0.000 0.301 188 S C -0.100 174.614 174.600 0.190 0.000 1.091 188 S CA -0.872 57.438 58.200 0.183 0.000 1.032 188 S CB 1.943 65.244 63.200 0.168 0.000 1.064 188 S HN 0.334 nan 8.310 nan 0.000 0.508 189 L N 2.033 123.389 121.223 0.222 0.000 2.467 189 L HA 0.301 4.684 4.340 0.071 0.000 0.270 189 L C 0.785 177.844 176.870 0.316 0.000 1.205 189 L CA -0.597 54.389 54.840 0.244 0.000 0.828 189 L CB 0.270 42.436 42.059 0.178 0.000 1.101 189 L HN 0.593 nan 8.230 nan 0.000 0.479 190 K N 1.794 122.341 120.400 0.244 0.000 2.237 190 K HA 0.314 4.677 4.320 0.071 0.000 0.270 190 K C -2.270 174.450 176.600 0.199 0.000 1.015 190 K CA -1.718 54.674 56.287 0.174 0.000 0.949 190 K CB 0.256 32.827 32.500 0.119 0.000 0.976 190 K HN 0.229 nan 8.250 nan 0.000 0.472 191 P HA 0.036 nan 4.420 nan 0.000 0.269 191 P C -0.286 177.011 177.300 -0.005 0.000 1.209 191 P CA -0.116 62.873 63.100 -0.184 0.000 0.776 191 P CB 0.406 31.988 31.700 -0.197 0.000 0.876 192 N N 1.168 119.877 118.700 0.015 0.000 2.415 192 N HA 0.006 4.789 4.740 0.071 0.000 0.248 192 N C -0.072 175.457 175.510 0.033 0.000 1.271 192 N CA 0.016 53.118 53.050 0.086 0.000 0.913 192 N CB -0.131 38.432 38.487 0.128 0.000 1.129 192 N HN 0.499 nan 8.380 nan 0.000 0.444 193 D N 0.029 120.460 120.400 0.052 0.000 2.531 193 D HA 0.062 4.745 4.640 0.071 0.000 0.239 193 D C 0.888 177.203 176.300 0.025 0.000 1.144 193 D CA -0.021 54.003 54.000 0.039 0.000 0.869 193 D CB 0.598 41.432 40.800 0.057 0.000 1.160 193 D HN 0.493 nan 8.370 nan 0.000 0.484 194 A N 4.601 127.427 122.820 0.009 0.000 1.877 194 A HA -0.197 4.166 4.320 0.071 0.000 0.216 194 A C 1.986 179.574 177.584 0.007 0.000 1.186 194 A CA 1.123 53.159 52.037 -0.002 0.000 0.620 194 A CB -0.430 18.565 19.000 -0.009 0.000 0.822 194 A HN 0.705 nan 8.150 nan 0.000 0.443 195 E N 0.243 120.454 120.200 0.019 0.000 2.072 195 E HA -0.097 4.296 4.350 0.071 0.000 0.191 195 E C 2.417 179.039 176.600 0.036 0.000 0.985 195 E CA 1.383 57.799 56.400 0.026 0.000 0.801 195 E CB -0.497 29.223 29.700 0.034 0.000 0.750 195 E HN 0.569 nan 8.360 nan 0.000 0.452 196 S N 1.063 116.799 115.700 0.059 0.000 2.368 196 S HA -0.173 4.340 4.470 0.071 0.000 0.225 196 S C 1.951 176.541 174.600 -0.017 0.000 1.030 196 S CA 1.219 59.473 58.200 0.089 0.000 0.999 196 S CB -0.151 63.139 63.200 0.149 0.000 0.844 196 S HN 0.332 nan 8.310 nan 0.000 0.459 197 E N 1.260 121.454 120.200 -0.011 0.000 2.077 197 E HA -0.191 4.202 4.350 0.071 0.000 0.193 197 E C 2.113 178.671 176.600 -0.070 0.000 0.989 197 E CA 1.023 57.398 56.400 -0.042 0.000 0.800 197 E CB -0.066 29.639 29.700 0.007 0.000 0.746 197 E HN 0.403 nan 8.360 nan 0.000 0.452 198 K N 0.764 121.139 120.400 -0.042 0.000 2.057 198 K HA -0.225 4.138 4.320 0.071 0.000 0.207 198 K C 2.156 178.717 176.600 -0.064 0.000 1.049 198 K CA 1.659 57.922 56.287 -0.040 0.000 0.931 198 K CB -0.081 32.408 32.500 -0.018 0.000 0.714 198 K HN 0.108 nan 8.250 nan 0.000 0.440 199 E N 0.104 120.261 120.200 -0.071 0.000 2.051 199 E HA -0.175 4.218 4.350 0.071 0.000 0.192 199 E C 1.853 178.318 176.600 -0.224 0.000 0.991 199 E CA 1.406 57.754 56.400 -0.086 0.000 0.799 199 E CB 0.082 29.788 29.700 0.009 0.000 0.748 199 E HN 0.137 nan 8.360 nan 0.000 0.449 200 V N 1.248 120.915 119.914 -0.412 0.000 2.287 200 V HA -0.290 3.873 4.120 0.071 0.000 0.248 200 V C 2.416 178.347 176.094 -0.271 0.000 1.053 200 V CA 1.911 63.884 62.300 -0.546 0.000 1.027 200 V CB -0.415 31.044 31.823 -0.607 0.000 0.646 200 V HN 0.348 nan 8.190 nan 0.000 0.447 201 I N -0.014 120.459 120.570 -0.162 0.000 2.179 201 I HA -0.232 3.980 4.170 0.071 0.000 0.242 201 I C 2.299 178.381 176.117 -0.058 0.000 1.088 201 I CA 1.646 62.900 61.300 -0.076 0.000 1.357 201 I CB -0.522 37.459 38.000 -0.033 0.000 1.051 201 I HN 0.318 nan 8.210 nan 0.000 0.409 202 D N 0.041 120.405 120.400 -0.059 0.000 2.123 202 D HA -0.199 4.484 4.640 0.071 0.000 0.196 202 D C 2.194 178.473 176.300 -0.034 0.000 0.992 202 D CA 1.812 55.791 54.000 -0.034 0.000 0.833 202 D CB -0.487 40.298 40.800 -0.026 0.000 0.954 202 D HN 0.240 nan 8.370 nan 0.000 0.455 203 T N 0.013 114.532 114.554 -0.059 0.000 2.746 203 T HA -0.088 4.304 4.350 0.071 0.000 0.267 203 T C 2.182 176.857 174.700 -0.042 0.000 1.039 203 T CA 0.733 62.806 62.100 -0.045 0.000 1.142 203 T CB -0.277 68.557 68.868 -0.057 0.000 0.866 203 T HN 0.064 nan 8.240 nan 0.000 0.444 204 I N 0.583 121.115 120.570 -0.064 0.000 2.179 204 I HA -0.124 4.089 4.170 0.071 0.000 0.242 204 I C 2.431 178.554 176.117 0.011 0.000 1.088 204 I CA 1.174 62.455 61.300 -0.032 0.000 1.357 204 I CB -0.335 37.644 38.000 -0.034 0.000 1.051 204 I HN 0.267 nan 8.210 nan 0.000 0.409 205 L N 0.274 121.503 121.223 0.009 0.000 2.042 205 L HA -0.199 4.183 4.340 0.071 0.000 0.210 205 L C 2.670 179.555 176.870 0.025 0.000 1.076 205 L CA 1.423 56.277 54.840 0.024 0.000 0.749 205 L CB -0.753 41.315 42.059 0.015 0.000 0.893 205 L HN 0.261 nan 8.230 nan 0.000 0.432 206 V N -2.951 116.971 119.914 0.012 0.000 2.427 206 V HA -0.218 3.945 4.120 0.071 0.000 0.248 206 V C 2.240 178.342 176.094 0.014 0.000 1.051 206 V CA 1.280 63.588 62.300 0.014 0.000 1.048 206 V CB -0.733 31.096 31.823 0.009 0.000 0.666 206 V HN 0.329 nan 8.190 nan 0.000 0.456 207 L N 0.391 121.619 121.223 0.008 0.000 2.046 207 L HA -0.157 4.226 4.340 0.071 0.000 0.208 207 L C 2.487 179.360 176.870 0.005 0.000 1.077 207 L CA 2.283 57.123 54.840 -0.001 0.000 0.747 207 L CB -0.751 41.301 42.059 -0.012 0.000 0.896 207 L HN 0.355 nan 8.230 nan 0.000 0.432 208 D N 0.043 120.465 120.400 0.038 0.000 2.104 208 D HA -0.197 4.486 4.640 0.071 0.000 0.194 208 D C 2.178 178.526 176.300 0.080 0.000 0.994 208 D CA 1.250 55.300 54.000 0.083 0.000 0.830 208 D CB 0.146 41.021 40.800 0.124 0.000 0.959 208 D HN 0.139 nan 8.370 nan 0.000 0.452 209 K N -0.084 120.355 120.400 0.065 0.000 2.103 209 K HA -0.154 4.209 4.320 0.071 0.000 0.207 209 K C 1.234 177.863 176.600 0.048 0.000 1.048 209 K CA 1.309 57.634 56.287 0.063 0.000 0.930 209 K CB 0.004 32.532 32.500 0.046 0.000 0.716 209 K HN 0.149 nan 8.250 nan 0.000 0.444 210 D N -0.106 120.308 120.400 0.024 0.000 2.348 210 D HA 0.066 4.749 4.640 0.071 0.000 0.211 210 D C -0.238 176.058 176.300 -0.006 0.000 0.998 210 D CA 0.136 54.142 54.000 0.010 0.000 0.873 210 D CB 0.247 41.048 40.800 0.002 0.000 0.925 210 D HN 0.173 nan 8.370 nan 0.000 0.524 211 A N 0.545 123.346 122.820 -0.032 0.000 2.409 211 A HA 0.203 4.566 4.320 0.071 0.000 0.262 211 A C 1.239 178.792 177.584 -0.052 0.000 1.113 211 A CA -0.099 51.883 52.037 -0.092 0.000 0.790 211 A CB 0.632 19.505 19.000 -0.212 0.000 1.046 211 A HN -0.116 nan 8.150 nan 0.000 0.496 212 K N 0.838 121.220 120.400 -0.031 0.000 2.348 212 K HA 0.054 4.416 4.320 0.071 0.000 0.194 212 K C 0.024 176.666 176.600 0.070 0.000 1.052 212 K CA 0.502 56.818 56.287 0.048 0.000 1.004 212 K CB 0.362 32.877 32.500 0.025 0.000 0.873 212 K HN 0.709 nan 8.250 nan 0.000 0.523 213 N N 1.312 119.984 118.700 -0.048 0.000 2.723 213 N HA 0.147 4.930 4.740 0.071 0.000 0.290 213 N C -2.913 172.454 175.510 -0.239 0.000 1.882 213 N CA -1.878 51.132 53.050 -0.067 0.000 0.851 213 N CB 0.927 39.390 38.487 -0.041 0.000 1.234 213 N HN -0.107 nan 8.380 nan 0.000 0.491 214 P HA 0.222 nan 4.420 nan 0.000 0.278 214 P C -0.549 176.433 177.300 -0.530 0.000 1.238 214 P CA -0.362 62.332 63.100 -0.676 0.000 0.794 214 P CB 1.582 32.478 31.700 -1.340 0.000 0.955 215 V N 0.257 119.999 119.914 -0.288 0.000 3.007 215 V HA 0.624 4.786 4.120 0.071 0.000 0.311 215 V C -0.646 175.449 176.094 0.001 0.000 1.120 215 V CA -1.148 61.112 62.300 -0.067 0.000 0.980 215 V CB 1.974 33.805 31.823 0.013 0.000 1.033 215 V HN 0.297 nan 8.190 nan 0.000 0.429 216 I N 3.512 124.139 120.570 0.096 0.000 2.377 216 I HA 0.568 4.781 4.170 0.071 0.000 0.293 216 I C -0.941 175.240 176.117 0.105 0.000 0.987 216 I CA -0.644 60.699 61.300 0.072 0.000 1.185 216 I CB 1.793 39.816 38.000 0.038 0.000 1.341 216 I HN 0.589 nan 8.210 nan 0.000 0.455 217 L N 7.140 128.405 121.223 0.070 0.000 2.372 217 L HA 0.706 5.089 4.340 0.071 0.000 0.273 217 L C -0.306 176.617 176.870 0.089 0.000 0.989 217 L CA -0.270 54.635 54.840 0.108 0.000 0.841 217 L CB 1.233 43.340 42.059 0.080 0.000 1.225 217 L HN 0.643 nan 8.230 nan 0.000 0.414 218 A N 3.542 126.413 122.820 0.085 0.000 2.289 218 A HA 0.645 5.008 4.320 0.071 0.000 0.298 218 A C -0.533 177.094 177.584 0.071 0.000 1.208 218 A CA -0.360 51.703 52.037 0.044 0.000 0.845 218 A CB 0.384 19.392 19.000 0.012 0.000 1.125 218 A HN 0.741 nan 8.150 nan 0.000 0.517 219 D N 1.229 121.662 120.400 0.055 0.000 2.727 219 D HA 0.634 5.317 4.640 0.071 0.000 0.264 219 D C 1.446 177.761 176.300 0.024 0.000 1.101 219 D CA 0.234 54.274 54.000 0.067 0.000 1.122 219 D CB 1.670 42.536 40.800 0.110 0.000 1.390 219 D HN 0.400 nan 8.370 nan 0.000 0.606 220 A N -0.212 122.618 122.820 0.018 0.000 1.903 220 A HA -0.215 4.148 4.320 0.071 0.000 0.219 220 A C 2.261 179.831 177.584 -0.023 0.000 1.191 220 A CA 2.131 54.160 52.037 -0.013 0.000 0.638 220 A CB -1.095 17.889 19.000 -0.027 0.000 0.823 220 A HN 0.630 nan 8.150 nan 0.000 0.451 221 C N -1.783 117.514 119.300 -0.006 0.000 2.500 221 C HA 0.009 4.512 4.460 0.071 0.000 0.273 221 C C 2.755 177.773 174.990 0.047 0.000 1.428 221 C CA -0.133 58.913 59.018 0.047 0.000 1.766 221 C CB -2.227 25.581 27.740 0.113 0.000 1.817 221 C HN 0.801 nan 8.230 nan 0.000 0.543 222 C N 0.578 119.878 119.300 -0.001 0.000 2.413 222 C HA -0.129 4.373 4.460 0.071 0.000 0.276 222 C C 3.178 178.152 174.990 -0.027 0.000 1.236 222 C CA 2.206 61.206 59.018 -0.030 0.000 1.735 222 C CB -1.266 26.445 27.740 -0.048 0.000 2.031 222 C HN 0.644 nan 8.230 nan 0.000 0.474 223 S N -0.390 115.290 115.700 -0.034 0.000 2.362 223 S HA -0.036 4.477 4.470 0.071 0.000 0.221 223 S C 2.193 176.783 174.600 -0.016 0.000 1.032 223 S CA 0.779 58.958 58.200 -0.034 0.000 0.973 223 S CB -0.404 62.748 63.200 -0.080 0.000 0.849 223 S HN 0.642 nan 8.310 nan 0.000 0.465 224 R N 0.583 121.053 120.500 -0.051 0.000 2.096 224 R HA 0.035 4.418 4.340 0.071 0.000 0.235 224 R C 0.895 176.994 176.300 -0.335 0.000 1.127 224 R CA 1.075 57.078 56.100 -0.162 0.000 0.968 224 R CB -0.848 29.336 30.300 -0.193 0.000 0.861 224 R HN 0.597 nan 8.270 nan 0.000 0.440 225 H N 0.236 119.288 119.070 -0.030 0.000 2.488 225 H HA 0.065 4.664 4.556 0.071 0.000 0.294 225 H C -0.399 174.884 175.328 -0.076 0.000 1.088 225 H CA -0.439 55.575 56.048 -0.056 0.000 1.086 225 H CB 0.000 29.742 29.762 -0.033 0.000 1.569 225 H HN 0.090 nan 8.280 nan 0.000 0.548 226 D N 1.060 121.456 120.400 -0.006 0.000 2.705 226 D HA -0.163 4.520 4.640 0.071 0.000 0.240 226 D C 0.522 176.811 176.300 -0.018 0.000 1.137 226 D CA 0.788 54.782 54.000 -0.009 0.000 0.677 226 D CB -1.270 39.519 40.800 -0.017 0.000 1.049 226 D HN 0.345 nan 8.370 nan 0.000 0.427 227 V N -2.379 117.518 119.914 -0.028 0.000 3.070 227 V HA 0.328 4.491 4.120 0.071 0.000 0.345 227 V C 1.790 177.841 176.094 -0.071 0.000 1.403 227 V CA -0.008 62.255 62.300 -0.061 0.000 1.155 227 V CB 0.432 32.200 31.823 -0.092 0.000 1.140 227 V HN 0.111 nan 8.190 nan 0.000 0.505 228 K N 1.593 121.965 120.400 -0.047 0.000 2.097 228 K HA 0.029 4.392 4.320 0.071 0.000 0.206 228 K C 2.315 178.882 176.600 -0.057 0.000 1.049 228 K CA 1.837 58.092 56.287 -0.052 0.000 0.933 228 K CB -0.223 32.260 32.500 -0.030 0.000 0.717 228 K HN 0.629 nan 8.250 nan 0.000 0.442 229 A N 1.381 124.176 122.820 -0.041 0.000 1.898 229 A HA -0.172 4.191 4.320 0.071 0.000 0.216 229 A C 1.887 179.437 177.584 -0.058 0.000 1.181 229 A CA 1.484 53.498 52.037 -0.038 0.000 0.620 229 A CB -0.341 18.648 19.000 -0.019 0.000 0.819 229 A HN 0.186 nan 8.150 nan 0.000 0.442 230 E N -0.934 119.225 120.200 -0.069 0.000 2.110 230 E HA -0.122 4.271 4.350 0.071 0.000 0.193 230 E C 2.092 178.614 176.600 -0.131 0.000 0.988 230 E CA 1.554 57.899 56.400 -0.092 0.000 0.804 230 E CB -0.505 29.137 29.700 -0.098 0.000 0.745 230 E HN 0.583 nan 8.360 nan 0.000 0.458 231 T N -0.024 114.443 114.554 -0.144 0.000 2.777 231 T HA -0.172 4.221 4.350 0.071 0.000 0.266 231 T C 1.821 176.429 174.700 -0.154 0.000 1.040 231 T CA 1.565 63.562 62.100 -0.171 0.000 1.141 231 T CB -0.115 68.656 68.868 -0.161 0.000 0.868 231 T HN 0.074 nan 8.240 nan 0.000 0.444 232 K N 0.350 120.675 120.400 -0.125 0.000 2.032 232 K HA -0.139 4.223 4.320 0.071 0.000 0.209 232 K C 2.332 178.858 176.600 -0.123 0.000 1.048 232 K CA 1.461 57.673 56.287 -0.125 0.000 0.927 232 K CB -0.108 32.343 32.500 -0.082 0.000 0.712 232 K HN 0.322 nan 8.250 nan 0.000 0.441 233 K N 0.549 120.890 120.400 -0.099 0.000 2.063 233 K HA -0.182 4.181 4.320 0.071 0.000 0.208 233 K C 2.193 178.718 176.600 -0.125 0.000 1.048 233 K CA 1.331 57.563 56.287 -0.091 0.000 0.928 233 K CB -0.287 32.171 32.500 -0.070 0.000 0.713 233 K HN 0.117 nan 8.250 nan 0.000 0.442 234 L N 1.772 122.903 121.223 -0.153 0.000 2.012 234 L HA -0.187 4.196 4.340 0.071 0.000 0.210 234 L C 2.017 178.749 176.870 -0.229 0.000 1.073 234 L CA 1.582 56.306 54.840 -0.193 0.000 0.748 234 L CB -0.274 41.658 42.059 -0.212 0.000 0.891 234 L HN 0.137 nan 8.230 nan 0.000 0.431 235 I N -0.468 119.972 120.570 -0.216 0.000 2.226 235 I HA -0.304 3.909 4.170 0.071 0.000 0.245 235 I C 2.220 178.218 176.117 -0.198 0.000 1.100 235 I CA 1.802 62.956 61.300 -0.243 0.000 1.374 235 I CB -0.477 37.323 38.000 -0.333 0.000 1.057 235 I HN 0.405 nan 8.210 nan 0.000 0.413 236 D N 0.993 121.308 120.400 -0.141 0.000 2.097 236 D HA -0.151 4.532 4.640 0.071 0.000 0.197 236 D C 2.221 178.480 176.300 -0.068 0.000 0.984 236 D CA 1.271 55.252 54.000 -0.033 0.000 0.826 236 D CB -0.038 40.763 40.800 0.001 0.000 0.973 236 D HN 0.216 nan 8.370 nan 0.000 0.460 237 L N -0.385 120.768 121.223 -0.118 0.000 2.201 237 L HA -0.061 4.321 4.340 0.071 0.000 0.212 237 L C 2.162 178.906 176.870 -0.211 0.000 1.105 237 L CA 1.173 55.934 54.840 -0.131 0.000 0.775 237 L CB -0.296 41.689 42.059 -0.125 0.000 0.913 237 L HN 0.139 nan 8.230 nan 0.000 0.440 238 T N -2.499 111.833 114.554 -0.370 0.000 3.039 238 T HA 0.001 4.393 4.350 0.071 0.000 0.250 238 T C 0.752 175.170 174.700 -0.470 0.000 1.052 238 T CA -0.041 61.623 62.100 -0.726 0.000 1.125 238 T CB 0.255 68.165 68.868 -1.597 0.000 0.908 238 T HN 0.194 nan 8.240 nan 0.000 0.473 239 Q N -0.139 119.546 119.800 -0.192 0.000 2.452 239 Q HA -0.141 4.241 4.340 0.071 0.000 0.248 239 Q C -0.693 175.465 176.000 0.263 0.000 0.874 239 Q CA 0.547 56.402 55.803 0.087 0.000 1.208 239 Q CB -2.157 26.700 28.738 0.199 0.000 1.569 239 Q HN 0.444 nan 8.270 nan 0.000 0.579 240 F N 0.945 120.858 119.950 -0.063 0.000 2.459 240 F HA 0.278 4.847 4.527 0.071 0.000 0.346 240 F C -1.294 174.467 175.800 -0.065 0.000 1.128 240 F CA -2.666 55.238 58.000 -0.160 0.000 1.268 240 F CB -0.628 38.215 39.000 -0.263 0.000 1.161 240 F HN -0.175 nan 8.300 nan 0.000 0.583 241 P HA 0.198 nan 4.420 nan 0.000 0.265 241 P C -1.109 176.121 177.300 -0.118 0.000 1.193 241 P CA 0.083 63.164 63.100 -0.032 0.000 0.765 241 P CB 0.437 32.170 31.700 0.055 0.000 0.823 242 A N 3.679 126.291 122.820 -0.347 0.000 2.330 242 A HA 0.742 5.104 4.320 0.071 0.000 0.313 242 A C -1.064 176.208 177.584 -0.520 0.000 1.124 242 A CA -0.386 51.505 52.037 -0.244 0.000 0.774 242 A CB 0.362 19.290 19.000 -0.119 0.000 1.198 242 A HN 0.354 nan 8.150 nan 0.000 0.465 243 F N 0.943 120.850 119.950 -0.073 0.000 2.598 243 F HA 0.752 5.322 4.527 0.071 0.000 0.327 243 F C 0.217 176.039 175.800 0.036 0.000 1.057 243 F CA -0.871 57.069 58.000 -0.099 0.000 0.957 243 F CB 2.205 41.129 39.000 -0.126 0.000 1.278 243 F HN 0.430 nan 8.300 nan 0.000 0.484 244 V N 0.404 120.488 119.914 0.284 0.000 2.962 244 V HA 0.676 4.839 4.120 0.071 0.000 0.313 244 V C -0.600 175.603 176.094 0.182 0.000 1.099 244 V CA -0.467 61.960 62.300 0.212 0.000 0.971 244 V CB 2.489 34.431 31.823 0.199 0.000 1.028 244 V HN 0.934 nan 8.190 nan 0.000 0.430 245 T N 2.582 117.218 114.554 0.137 0.000 2.912 245 T HA 0.509 4.902 4.350 0.071 0.000 0.280 245 T C -2.059 172.654 174.700 0.023 0.000 0.989 245 T CA -1.645 60.518 62.100 0.106 0.000 0.995 245 T CB 1.437 70.386 68.868 0.134 0.000 1.077 245 T HN 0.464 nan 8.240 nan 0.000 0.531 246 P HA -0.100 nan 4.420 nan 0.000 0.215 246 P C 1.715 178.976 177.300 -0.066 0.000 1.157 246 P CA 1.253 64.298 63.100 -0.090 0.000 0.874 246 P CB -0.020 31.590 31.700 -0.149 0.000 0.790 247 M N -1.458 118.121 119.600 -0.035 0.000 2.319 247 M HA 0.015 4.538 4.480 0.071 0.000 0.265 247 M C 1.664 177.955 176.300 -0.014 0.000 1.068 247 M CA 1.766 57.053 55.300 -0.021 0.000 1.118 247 M CB -0.454 32.142 32.600 -0.007 0.000 1.395 247 M HN -0.086 nan 8.290 nan 0.000 0.435 248 G N -0.176 108.621 108.800 -0.005 0.000 3.042 248 G HA2 -0.001 4.002 3.960 0.071 0.000 0.212 248 G HA3 -0.001 4.002 3.960 0.071 0.000 0.212 248 G C 0.366 175.248 174.900 -0.030 0.000 1.166 248 G CA -0.358 44.733 45.100 -0.015 0.000 0.767 248 G HN 0.289 nan 8.290 nan 0.000 0.546 249 K N 0.581 120.964 120.400 -0.029 0.000 2.484 249 K HA 0.322 4.685 4.320 0.071 0.000 0.280 249 K C 1.403 178.024 176.600 0.036 0.000 1.013 249 K CA 0.988 57.250 56.287 -0.043 0.000 1.029 249 K CB 0.077 32.499 32.500 -0.130 0.000 0.902 249 K HN 0.231 nan 8.250 nan 0.000 0.481 250 G N 1.671 110.509 108.800 0.063 0.000 2.232 250 G HA2 -0.333 3.670 3.960 0.071 0.000 0.226 250 G HA3 -0.333 3.670 3.960 0.071 0.000 0.226 250 G C 0.821 175.666 174.900 -0.092 0.000 0.996 250 G CA 0.521 45.668 45.100 0.078 0.000 0.626 250 G HN 0.724 nan 8.290 nan 0.000 0.509 251 S N 0.124 115.760 115.700 -0.107 0.000 2.453 251 S HA 0.386 4.899 4.470 0.071 0.000 0.231 251 S C 1.142 175.695 174.600 -0.080 0.000 1.005 251 S CA 1.026 59.159 58.200 -0.111 0.000 0.949 251 S CB -0.327 62.819 63.200 -0.090 0.000 0.774 251 S HN 1.648 nan 8.310 nan 0.000 0.510 252 I N -1.516 119.012 120.570 -0.071 0.000 2.689 252 I HA 0.594 4.806 4.170 0.071 0.000 0.299 252 I C -1.667 174.367 176.117 -0.139 0.000 1.059 252 I CA -1.111 60.139 61.300 -0.084 0.000 1.055 252 I CB 1.539 39.512 38.000 -0.045 0.000 1.243 252 I HN -0.304 nan 8.210 nan 0.000 0.425 253 D N 4.665 124.988 120.400 -0.128 0.000 2.358 253 D HA 0.090 4.773 4.640 0.071 0.000 0.258 253 D C 0.583 176.718 176.300 -0.275 0.000 1.223 253 D CA 0.298 54.219 54.000 -0.132 0.000 0.886 253 D CB 1.384 42.161 40.800 -0.039 0.000 1.120 253 D HN 0.631 nan 8.370 nan 0.000 0.482 254 E N 1.127 121.073 120.200 -0.423 0.000 2.482 254 E HA -0.085 4.308 4.350 0.071 0.000 0.196 254 E C 0.905 177.319 176.600 -0.309 0.000 1.047 254 E CA 0.375 56.274 56.400 -0.835 0.000 0.869 254 E CB 0.359 29.594 29.700 -0.774 0.000 0.836 254 E HN 0.332 nan 8.360 nan 0.000 0.520 255 Q N -0.059 119.673 119.800 -0.114 0.000 2.319 255 Q HA 0.019 4.402 4.340 0.071 0.000 0.202 255 Q C 0.343 176.360 176.000 0.027 0.000 0.896 255 Q CA 0.172 55.964 55.803 -0.018 0.000 0.942 255 Q CB 0.135 28.862 28.738 -0.019 0.000 1.083 255 Q HN 0.356 nan 8.270 nan 0.000 0.510 256 H N 2.370 121.420 119.070 -0.033 0.000 2.848 256 H HA 0.015 4.614 4.556 0.071 0.000 0.341 256 H C -1.571 173.777 175.328 0.034 0.000 1.060 256 H CA -1.184 54.864 56.048 -0.000 0.000 1.444 256 H CB 1.402 31.163 29.762 -0.001 0.000 1.446 256 H HN -0.145 nan 8.280 nan 0.000 0.583 257 P HA -0.108 nan 4.420 nan 0.000 0.221 257 P C 0.932 178.278 177.300 0.077 0.000 1.145 257 P CA 1.078 64.130 63.100 -0.079 0.000 0.795 257 P CB 0.356 31.951 31.700 -0.175 0.000 0.775 258 R N -2.337 118.353 120.500 0.317 0.000 2.359 258 R HA 0.133 4.516 4.340 0.071 0.000 0.231 258 R C 0.245 176.582 176.300 0.063 0.000 0.913 258 R CA -0.438 55.791 56.100 0.216 0.000 1.075 258 R CB -1.024 29.432 30.300 0.260 0.000 1.087 258 R HN 0.312 nan 8.270 nan 0.000 0.515 259 Y N 0.481 120.773 120.300 -0.013 0.000 2.402 259 Y HA 0.287 4.880 4.550 0.071 0.000 0.333 259 Y C 1.324 177.057 175.900 -0.279 0.000 1.076 259 Y CA -0.042 57.953 58.100 -0.174 0.000 1.299 259 Y CB 0.991 39.403 38.460 -0.080 0.000 1.197 259 Y HN 0.079 nan 8.280 nan 0.000 0.517 260 G N 2.801 110.841 108.800 -1.267 0.000 2.921 260 G HA2 0.457 4.459 3.960 0.071 0.000 0.213 260 G HA3 0.457 4.459 3.960 0.071 0.000 0.213 260 G C 0.368 174.810 174.900 -0.763 0.000 1.143 260 G CA 0.309 44.736 45.100 -1.121 0.000 0.764 260 G HN 1.334 nan 8.290 nan 0.000 0.542 261 G N -1.269 106.787 108.800 -1.241 0.000 2.331 261 G HA2 0.164 4.167 3.960 0.071 0.000 0.402 261 G HA3 0.164 4.167 3.960 0.071 0.000 0.402 261 G C -1.300 173.570 174.900 -0.050 0.000 1.275 261 G CA -0.345 44.471 45.100 -0.472 0.000 1.003 261 G HN 0.627 nan 8.290 nan 0.000 0.500 262 V N 1.116 121.081 119.914 0.085 0.000 2.364 262 V HA 0.491 4.653 4.120 0.071 0.000 0.272 262 V C -0.293 175.879 176.094 0.129 0.000 1.036 262 V CA -0.428 61.939 62.300 0.111 0.000 0.880 262 V CB 0.927 32.764 31.823 0.025 0.000 0.991 262 V HN 0.800 nan 8.190 nan 0.000 0.460 263 Y N 5.411 125.717 120.300 0.009 0.000 2.326 263 Y HA 0.546 5.139 4.550 0.072 0.000 0.337 263 Y C 0.254 176.135 175.900 -0.032 0.000 1.023 263 Y CA -0.702 57.348 58.100 -0.083 0.000 1.143 263 Y CB 1.570 39.908 38.460 -0.202 0.000 1.183 263 Y HN 0.355 nan 8.280 nan 0.000 0.485 264 V N 6.594 126.164 119.914 -0.574 0.000 2.792 264 V HA 0.370 4.533 4.120 0.071 0.000 0.360 264 V C 0.922 176.720 176.094 -0.493 0.000 1.306 264 V CA -0.060 61.998 62.300 -0.404 0.000 1.245 264 V CB -0.314 31.405 31.823 -0.174 0.000 1.382 264 V HN 1.252 nan 8.190 nan 0.000 0.636 265 G N 2.607 110.758 108.800 -1.081 0.000 2.591 265 G HA2 -0.422 3.581 3.960 0.071 0.000 0.298 265 G HA3 -0.422 3.581 3.960 0.071 0.000 0.298 265 G C 1.226 175.983 174.900 -0.238 0.000 1.195 265 G CA 1.373 46.164 45.100 -0.515 0.000 0.989 265 G HN 1.092 nan 8.290 nan 0.000 0.551 266 T N -0.238 114.256 114.554 -0.100 0.000 3.072 266 T HA 0.298 4.690 4.350 0.071 0.000 0.266 266 T C 2.246 176.911 174.700 -0.058 0.000 1.127 266 T CA 1.684 63.753 62.100 -0.051 0.000 1.107 266 T CB -0.079 68.776 68.868 -0.022 0.000 0.910 266 T HN 0.553 nan 8.240 nan 0.000 0.513 267 L N 1.288 122.459 121.223 -0.086 0.000 2.592 267 L HA 0.259 4.642 4.340 0.071 0.000 0.227 267 L C 0.839 177.668 176.870 -0.069 0.000 1.127 267 L CA -0.368 54.433 54.840 -0.065 0.000 0.884 267 L CB -0.240 41.788 42.059 -0.052 0.000 1.065 267 L HN 0.189 nan 8.230 nan 0.000 0.457 268 S N 0.269 115.912 115.700 -0.094 0.000 2.584 268 S HA 0.128 4.641 4.470 0.071 0.000 0.270 268 S C 0.299 174.889 174.600 -0.017 0.000 1.346 268 S CA -0.453 57.714 58.200 -0.054 0.000 1.018 268 S CB 0.617 63.803 63.200 -0.023 0.000 0.899 268 S HN 0.155 nan 8.310 nan 0.000 0.542 269 K N 2.738 123.138 120.400 -0.001 0.000 2.524 269 K HA 0.010 4.373 4.320 0.071 0.000 0.279 269 K C -1.422 175.185 176.600 0.011 0.000 0.993 269 K CA -1.031 55.260 56.287 0.007 0.000 1.030 269 K CB 0.035 32.544 32.500 0.015 0.000 0.891 269 K HN 0.364 nan 8.250 nan 0.000 0.488 270 P HA -0.256 nan 4.420 nan 0.000 0.216 270 P C 0.660 177.964 177.300 0.007 0.000 1.154 270 P CA 1.543 64.647 63.100 0.006 0.000 0.865 270 P CB 0.220 31.923 31.700 0.005 0.000 0.789 271 E N -0.551 119.657 120.200 0.013 0.000 2.077 271 E HA -0.096 4.296 4.350 0.071 0.000 0.193 271 E C 2.098 178.710 176.600 0.019 0.000 0.989 271 E CA 1.041 57.451 56.400 0.017 0.000 0.800 271 E CB -0.305 29.411 29.700 0.026 0.000 0.746 271 E HN 0.079 nan 8.360 nan 0.000 0.452 272 V N 1.520 121.451 119.914 0.030 0.000 2.307 272 V HA -0.241 3.922 4.120 0.071 0.000 0.245 272 V C 2.437 178.475 176.094 -0.093 0.000 1.045 272 V CA 1.710 64.019 62.300 0.015 0.000 1.024 272 V CB -0.439 31.433 31.823 0.081 0.000 0.651 272 V HN 0.212 nan 8.190 nan 0.000 0.449 273 K N 0.315 120.721 120.400 0.010 0.000 2.020 273 K HA -0.315 4.048 4.320 0.071 0.000 0.212 273 K C 2.207 178.772 176.600 -0.058 0.000 1.050 273 K CA 2.384 58.705 56.287 0.057 0.000 0.929 273 K CB -0.160 32.376 32.500 0.060 0.000 0.714 273 K HN 0.452 nan 8.250 nan 0.000 0.443 274 E N 0.430 120.597 120.200 -0.054 0.000 2.072 274 E HA -0.116 4.277 4.350 0.071 0.000 0.191 274 E C 1.633 178.167 176.600 -0.110 0.000 0.985 274 E CA 1.570 57.934 56.400 -0.061 0.000 0.801 274 E CB -0.294 29.389 29.700 -0.028 0.000 0.750 274 E HN 0.393 nan 8.360 nan 0.000 0.452 275 A N 0.161 122.902 122.820 -0.131 0.000 1.902 275 A HA -0.136 4.226 4.320 0.071 0.000 0.217 275 A C 2.500 179.883 177.584 -0.335 0.000 1.181 275 A CA 1.790 53.745 52.037 -0.137 0.000 0.623 275 A CB -0.771 18.242 19.000 0.022 0.000 0.818 275 A HN 0.206 nan 8.150 nan 0.000 0.443 276 V N -0.034 119.492 119.914 -0.646 0.000 2.283 276 V HA -0.210 3.953 4.120 0.071 0.000 0.243 276 V C 2.271 178.078 176.094 -0.477 0.000 1.039 276 V CA 2.135 63.943 62.300 -0.820 0.000 1.016 276 V CB -0.840 30.144 31.823 -1.399 0.000 0.650 276 V HN 0.636 nan 8.190 nan 0.000 0.449 277 E N 0.724 120.738 120.200 -0.310 0.000 2.347 277 E HA -0.109 4.284 4.350 0.071 0.000 0.196 277 E C 2.138 178.684 176.600 -0.091 0.000 1.008 277 E CA 1.142 57.475 56.400 -0.111 0.000 0.852 277 E CB -0.120 29.574 29.700 -0.010 0.000 0.783 277 E HN 0.725 nan 8.360 nan 0.000 0.505 278 S N 0.535 116.164 115.700 -0.117 0.000 2.562 278 S HA 0.180 4.692 4.470 0.071 0.000 0.221 278 S C 1.059 175.597 174.600 -0.104 0.000 0.975 278 S CA -0.068 58.081 58.200 -0.084 0.000 0.918 278 S CB 0.042 63.204 63.200 -0.064 0.000 0.772 278 S HN 0.195 nan 8.310 nan 0.000 0.531 279 A N 2.670 125.395 122.820 -0.159 0.000 2.520 279 A HA 0.284 4.647 4.320 0.071 0.000 0.235 279 A C 0.957 178.447 177.584 -0.155 0.000 1.065 279 A CA 0.336 52.266 52.037 -0.179 0.000 0.764 279 A CB 0.085 18.930 19.000 -0.259 0.000 1.002 279 A HN 0.581 nan 8.150 nan 0.000 0.502 280 D N -0.205 120.106 120.400 -0.148 0.000 2.395 280 D HA 0.315 4.998 4.640 0.071 0.000 0.213 280 D C -0.282 175.933 176.300 -0.142 0.000 1.110 280 D CA -0.016 53.911 54.000 -0.121 0.000 0.835 280 D CB 0.123 40.870 40.800 -0.087 0.000 0.965 280 D HN 0.288 nan 8.370 nan 0.000 0.505 281 L N 0.139 121.245 121.223 -0.194 0.000 2.641 281 L HA 0.455 4.838 4.340 0.071 0.000 0.261 281 L C -2.134 174.597 176.870 -0.232 0.000 0.926 281 L CA -0.685 54.040 54.840 -0.192 0.000 0.917 281 L CB 1.933 43.881 42.059 -0.186 0.000 1.361 281 L HN -0.052 nan 8.230 nan 0.000 0.417 282 I N 5.911 126.344 120.570 -0.228 0.000 2.382 282 I HA 0.388 4.601 4.170 0.071 0.000 0.286 282 I C -0.683 175.376 176.117 -0.097 0.000 1.002 282 I CA -0.548 60.603 61.300 -0.249 0.000 1.135 282 I CB 1.670 39.370 38.000 -0.500 0.000 1.288 282 I HN 0.458 nan 8.210 nan 0.000 0.448 283 L N 5.762 126.982 121.223 -0.004 0.000 2.288 283 L HA 0.286 4.668 4.340 0.071 0.000 0.283 283 L C 0.469 177.422 176.870 0.138 0.000 1.072 283 L CA -0.103 54.834 54.840 0.160 0.000 0.862 283 L CB 0.796 42.980 42.059 0.208 0.000 1.245 283 L HN 0.560 nan 8.230 nan 0.000 0.432 284 S N 3.303 119.107 115.700 0.174 0.000 2.411 284 S HA 0.405 4.918 4.470 0.071 0.000 0.294 284 S C -0.224 174.472 174.600 0.160 0.000 1.115 284 S CA -0.593 57.688 58.200 0.135 0.000 1.071 284 S CB 0.625 63.904 63.200 0.131 0.000 0.967 284 S HN 0.289 nan 8.310 nan 0.000 0.488 285 V N 5.249 125.192 119.914 0.049 0.000 2.304 285 V HA 0.597 4.759 4.120 0.071 0.000 0.269 285 V C 1.149 177.217 176.094 -0.044 0.000 1.036 285 V CA 0.079 62.353 62.300 -0.044 0.000 0.840 285 V CB 0.052 31.759 31.823 -0.194 0.000 1.036 285 V HN 1.236 nan 8.190 nan 0.000 0.466 286 G N 4.174 112.910 108.800 -0.107 0.000 2.248 286 G HA2 -0.028 3.975 3.960 0.071 0.000 0.263 286 G HA3 -0.028 3.975 3.960 0.071 0.000 0.263 286 G C 0.331 175.249 174.900 0.030 0.000 1.082 286 G CA -0.067 44.998 45.100 -0.059 0.000 0.863 286 G HN 1.461 nan 8.290 nan 0.000 0.495 287 A N -0.393 122.453 122.820 0.044 0.000 2.540 287 A HA 0.575 4.938 4.320 0.071 0.000 0.239 287 A C 0.516 178.228 177.584 0.214 0.000 1.061 287 A CA 0.893 53.043 52.037 0.188 0.000 0.758 287 A CB 0.585 19.735 19.000 0.251 0.000 0.991 287 A HN 1.611 nan 8.150 nan 0.000 0.502 288 L N 3.559 124.858 121.223 0.127 0.000 2.563 288 L HA 0.326 4.709 4.340 0.071 0.000 0.259 288 L C -0.882 176.019 176.870 0.053 0.000 1.034 288 L CA -0.401 54.486 54.840 0.078 0.000 0.899 288 L CB 0.792 42.865 42.059 0.022 0.000 1.159 288 L HN 0.717 nan 8.230 nan 0.000 0.456 289 L N 3.595 124.846 121.223 0.047 0.000 2.648 289 L HA 0.223 4.606 4.340 0.071 0.000 0.238 289 L C 0.946 177.876 176.870 0.100 0.000 1.316 289 L CA -0.151 54.685 54.840 -0.005 0.000 1.241 289 L CB -0.113 41.906 42.059 -0.067 0.000 1.499 289 L HN 0.628 nan 8.230 nan 0.000 0.411 290 S N -1.851 113.878 115.700 0.048 0.000 2.614 290 S HA 0.052 4.565 4.470 0.071 0.000 0.265 290 S C 1.169 175.671 174.600 -0.164 0.000 1.303 290 S CA -0.371 57.860 58.200 0.051 0.000 1.000 290 S CB 1.288 64.480 63.200 -0.013 0.000 0.935 290 S HN 0.542 nan 8.310 nan 0.000 0.551 291 D N 1.600 121.792 120.400 -0.346 0.000 2.106 291 D HA -0.225 4.458 4.640 0.071 0.000 0.191 291 D C 1.402 177.562 176.300 -0.234 0.000 0.997 291 D CA 1.498 55.060 54.000 -0.729 0.000 0.834 291 D CB -0.703 39.767 40.800 -0.550 0.000 0.956 291 D HN 0.512 nan 8.370 nan 0.000 0.448 292 F N 0.466 120.301 119.950 -0.191 0.000 2.407 292 F HA 0.061 4.628 4.527 0.068 0.000 0.299 292 F C 2.082 177.770 175.800 -0.186 0.000 1.097 292 F CA 0.327 58.254 58.000 -0.121 0.000 1.422 292 F CB -1.355 37.584 39.000 -0.102 0.000 1.067 292 F HN 0.022 nan 8.300 nan 0.000 0.539 293 N N -0.632 118.066 118.700 -0.002 0.000 2.494 293 N HA -0.072 4.710 4.740 0.071 0.000 0.182 293 N C 0.752 176.228 175.510 -0.058 0.000 1.076 293 N CA 1.053 54.077 53.050 -0.044 0.000 0.908 293 N CB 0.024 38.495 38.487 -0.027 0.000 0.967 293 N HN 0.027 nan 8.380 nan 0.000 0.449 294 T N -1.697 112.783 114.554 -0.124 0.000 3.262 294 T HA 0.269 4.662 4.350 0.071 0.000 0.300 294 T C 0.382 174.989 174.700 -0.156 0.000 0.959 294 T CA 0.049 62.054 62.100 -0.159 0.000 0.936 294 T CB 0.493 69.131 68.868 -0.384 0.000 1.169 294 T HN 0.174 nan 8.240 nan 0.000 0.532 295 G N 2.334 111.062 108.800 -0.121 0.000 2.371 295 G HA2 -0.252 3.751 3.960 0.071 0.000 0.299 295 G HA3 -0.252 3.751 3.960 0.071 0.000 0.299 295 G C 0.405 175.203 174.900 -0.170 0.000 1.014 295 G CA 0.356 45.398 45.100 -0.098 0.000 1.097 295 G HN 0.692 nan 8.290 nan 0.000 0.512 296 S N -1.621 113.868 115.700 -0.353 0.000 3.711 296 S HA -0.229 4.284 4.470 0.071 0.000 0.374 296 S C 1.017 175.341 174.600 -0.461 0.000 0.969 296 S CA 1.172 59.013 58.200 -0.599 0.000 1.198 296 S CB -1.906 61.169 63.200 -0.209 0.000 0.903 296 S HN 2.059 nan 8.310 nan 0.000 0.493 297 F N -1.701 118.198 119.950 -0.085 0.000 3.056 297 F HA -0.255 4.314 4.527 0.070 0.000 0.301 297 F C 1.159 176.904 175.800 -0.092 0.000 0.907 297 F CA 0.540 58.456 58.000 -0.140 0.000 1.113 297 F CB -2.468 36.466 39.000 -0.109 0.000 1.123 297 F HN 0.562 nan 8.300 nan 0.000 0.661 298 S N -2.628 113.081 115.700 0.014 0.000 2.557 298 S HA 0.190 4.702 4.470 0.071 0.000 0.223 298 S C 0.359 175.028 174.600 0.116 0.000 0.969 298 S CA -0.432 57.798 58.200 0.050 0.000 0.927 298 S CB -0.036 63.166 63.200 0.003 0.000 0.806 298 S HN 0.271 nan 8.310 nan 0.000 0.489 299 Y N 2.526 122.754 120.300 -0.120 0.000 2.712 299 Y HA 0.316 4.909 4.550 0.072 0.000 0.333 299 Y C 1.090 176.896 175.900 -0.157 0.000 1.225 299 Y CA -0.864 57.126 58.100 -0.183 0.000 1.499 299 Y CB 0.405 38.635 38.460 -0.383 0.000 1.288 299 Y HN 0.297 nan 8.280 nan 0.000 0.575 300 S N 4.838 120.553 115.700 0.025 0.000 2.204 300 S HA 0.329 4.842 4.470 0.071 0.000 0.178 300 S C -0.941 173.716 174.600 0.095 0.000 1.493 300 S CA -0.518 57.706 58.200 0.041 0.000 1.266 300 S CB -0.758 62.475 63.200 0.054 0.000 1.232 300 S HN 0.505 nan 8.310 nan 0.000 0.406 301 Y N 1.921 122.260 120.300 0.066 0.000 2.717 301 Y HA 0.016 4.609 4.550 0.072 0.000 0.330 301 Y C 1.542 177.440 175.900 -0.004 0.000 1.217 301 Y CA -0.712 57.383 58.100 -0.007 0.000 1.506 301 Y CB 0.637 39.104 38.460 0.011 0.000 1.268 301 Y HN 0.281 nan 8.280 nan 0.000 0.561 302 K N 0.952 121.431 120.400 0.132 0.000 2.186 302 K HA -0.001 4.362 4.320 0.071 0.000 0.202 302 K C 0.876 177.502 176.600 0.044 0.000 1.052 302 K CA 0.365 56.690 56.287 0.064 0.000 0.965 302 K CB -0.128 32.386 32.500 0.022 0.000 0.746 302 K HN 0.491 nan 8.250 nan 0.000 0.457 303 T N 0.469 115.035 114.554 0.019 0.000 2.904 303 T HA 0.178 4.571 4.350 0.071 0.000 0.290 303 T C 0.729 175.439 174.700 0.017 0.000 1.018 303 T CA -0.294 61.798 62.100 -0.014 0.000 1.075 303 T CB 0.830 69.650 68.868 -0.080 0.000 0.986 303 T HN 0.004 nan 8.240 nan 0.000 0.523 304 K N 2.095 122.501 120.400 0.010 0.000 2.367 304 K HA 0.175 4.538 4.320 0.071 0.000 0.194 304 K C 0.259 176.862 176.600 0.004 0.000 1.027 304 K CA -0.078 56.225 56.287 0.026 0.000 1.075 304 K CB 0.281 32.796 32.500 0.024 0.000 0.845 304 K HN 0.370 nan 8.250 nan 0.000 0.529 305 N N 2.146 120.828 118.700 -0.031 0.000 3.050 305 N HA 0.061 4.844 4.740 0.071 0.000 0.289 305 N C -0.882 174.580 175.510 -0.079 0.000 1.209 305 N CA 0.454 53.475 53.050 -0.047 0.000 1.154 305 N CB 0.260 38.710 38.487 -0.061 0.000 1.444 305 N HN 0.054 nan 8.380 nan 0.000 0.529 306 I N 1.388 121.930 120.570 -0.046 0.000 2.354 306 I HA 0.288 4.501 4.170 0.071 0.000 0.292 306 I C 0.238 176.338 176.117 -0.028 0.000 0.989 306 I CA -0.904 60.363 61.300 -0.055 0.000 1.188 306 I CB 1.392 39.405 38.000 0.021 0.000 1.342 306 I HN -0.171 nan 8.210 nan 0.000 0.457 307 V N 6.519 126.403 119.914 -0.051 0.000 2.347 307 V HA 0.291 4.453 4.120 0.071 0.000 0.280 307 V C 0.300 176.327 176.094 -0.112 0.000 1.021 307 V CA -0.700 61.529 62.300 -0.119 0.000 0.847 307 V CB 1.236 32.951 31.823 -0.180 0.000 0.990 307 V HN 0.637 nan 8.190 nan 0.000 0.444 308 E N 4.648 124.770 120.200 -0.130 0.000 2.081 308 E HA 0.400 4.792 4.350 0.071 0.000 0.276 308 E C -1.191 175.213 176.600 -0.327 0.000 0.950 308 E CA -0.313 56.010 56.400 -0.129 0.000 0.776 308 E CB 1.210 30.939 29.700 0.049 0.000 1.094 308 E HN 0.534 nan 8.360 nan 0.000 0.402 309 F N 3.189 122.947 119.950 -0.319 0.000 2.420 309 F HA 0.240 4.810 4.527 0.071 0.000 0.352 309 F C 0.914 176.376 175.800 -0.564 0.000 1.108 309 F CA -0.211 57.603 58.000 -0.309 0.000 1.162 309 F CB 0.667 39.548 39.000 -0.199 0.000 1.118 309 F HN 0.375 nan 8.300 nan 0.000 0.510 310 H N 0.188 119.199 119.070 -0.099 0.000 2.865 310 H HA 0.169 4.767 4.556 0.071 0.000 0.372 310 H C 0.818 176.058 175.328 -0.148 0.000 1.173 310 H CA -0.211 55.730 56.048 -0.179 0.000 1.147 310 H CB 2.038 31.537 29.762 -0.440 0.000 1.805 310 H HN 0.562 nan 8.280 nan 0.000 0.553 311 S N 0.357 116.022 115.700 -0.059 0.000 2.387 311 S HA -0.208 4.305 4.470 0.071 0.000 0.230 311 S C 0.928 175.468 174.600 -0.100 0.000 1.035 311 S CA 1.976 60.037 58.200 -0.232 0.000 1.014 311 S CB -0.115 62.598 63.200 -0.813 0.000 0.836 311 S HN 0.757 nan 8.310 nan 0.000 0.466 312 D N 0.278 120.685 120.400 0.012 0.000 2.500 312 D HA 0.116 4.799 4.640 0.071 0.000 0.217 312 D C 0.509 176.939 176.300 0.216 0.000 1.159 312 D CA -0.094 53.962 54.000 0.094 0.000 0.828 312 D CB -0.259 40.596 40.800 0.092 0.000 1.039 312 D HN 0.763 nan 8.370 nan 0.000 0.512 313 H N -2.266 116.856 119.070 0.087 0.000 2.950 313 H HA 0.469 5.068 4.556 0.071 0.000 0.307 313 H C -1.631 173.791 175.328 0.157 0.000 1.403 313 H CA -0.911 55.205 56.048 0.113 0.000 1.145 313 H CB 0.525 30.336 29.762 0.081 0.000 1.844 313 H HN -0.229 nan 8.280 nan 0.000 0.515 314 M N 1.333 121.015 119.600 0.137 0.000 2.602 314 M HA 0.460 4.983 4.480 0.071 0.000 0.312 314 M C -0.517 175.943 176.300 0.266 0.000 1.181 314 M CA -0.604 54.717 55.300 0.035 0.000 0.910 314 M CB 2.489 35.050 32.600 -0.065 0.000 1.723 314 M HN 0.693 nan 8.290 nan 0.000 0.459 315 K N 2.044 122.533 120.400 0.149 0.000 2.427 315 K HA 0.760 5.123 4.320 0.071 0.000 0.252 315 K C -1.812 174.858 176.600 0.116 0.000 0.931 315 K CA -0.439 55.980 56.287 0.220 0.000 0.793 315 K CB 2.025 34.659 32.500 0.223 0.000 1.211 315 K HN 0.700 nan 8.250 nan 0.000 0.426 316 I N 5.267 125.954 120.570 0.194 0.000 2.468 316 I HA 0.348 4.560 4.170 0.071 0.000 0.285 316 I C 0.342 176.519 176.117 0.101 0.000 1.039 316 I CA -0.695 60.670 61.300 0.109 0.000 1.074 316 I CB 1.681 39.757 38.000 0.127 0.000 1.228 316 I HN 0.863 nan 8.210 nan 0.000 0.436 317 R N 3.366 123.901 120.500 0.058 0.000 3.869 317 R HA -0.268 4.115 4.340 0.071 0.000 0.424 317 R C 0.552 176.886 176.300 0.057 0.000 0.241 317 R CA 1.767 57.897 56.100 0.051 0.000 1.351 317 R CB -0.862 29.462 30.300 0.039 0.000 0.979 317 R HN 0.661 nan 8.270 nan 0.000 0.572 318 N N 1.249 119.971 118.700 0.037 0.000 2.336 318 N HA 0.170 4.953 4.740 0.071 0.000 0.189 318 N C -0.265 175.236 175.510 -0.014 0.000 1.113 318 N CA 0.731 53.792 53.050 0.018 0.000 0.858 318 N CB 0.673 39.164 38.487 0.005 0.000 0.970 318 N HN 0.441 nan 8.380 nan 0.000 0.471 319 A N 1.064 123.873 122.820 -0.017 0.000 2.362 319 A HA 0.404 4.767 4.320 0.071 0.000 0.276 319 A C 0.260 177.739 177.584 -0.174 0.000 1.153 319 A CA 0.045 51.993 52.037 -0.148 0.000 0.813 319 A CB 0.343 19.259 19.000 -0.141 0.000 1.081 319 A HN -0.031 nan 8.150 nan 0.000 0.507 320 T N 2.333 116.712 114.554 -0.291 0.000 2.867 320 T HA 0.561 4.953 4.350 0.071 0.000 0.282 320 T C -0.872 173.575 174.700 -0.422 0.000 1.000 320 T CA 0.235 62.238 62.100 -0.162 0.000 1.042 320 T CB 0.285 69.112 68.868 -0.069 0.000 0.973 320 T HN 0.342 nan 8.240 nan 0.000 0.465 321 F N 3.456 123.453 119.950 0.078 0.000 2.451 321 F HA 0.349 4.918 4.527 0.071 0.000 0.367 321 F C -2.310 173.546 175.800 0.094 0.000 1.100 321 F CA -2.605 55.431 58.000 0.060 0.000 1.171 321 F CB 0.802 39.824 39.000 0.037 0.000 1.405 321 F HN 0.263 nan 8.300 nan 0.000 0.482 322 P HA 0.181 nan 4.420 nan 0.000 0.265 322 P C 0.964 178.352 177.300 0.147 0.000 1.193 322 P CA 0.910 64.080 63.100 0.118 0.000 0.765 322 P CB 0.936 32.652 31.700 0.027 0.000 0.823 323 G N 1.412 110.304 108.800 0.155 0.000 2.199 323 G HA2 -0.231 3.772 3.960 0.071 0.000 0.254 323 G HA3 -0.231 3.772 3.960 0.071 0.000 0.254 323 G C 0.060 175.046 174.900 0.143 0.000 0.982 323 G CA -0.091 45.086 45.100 0.129 0.000 0.632 323 G HN 0.525 nan 8.290 nan 0.000 0.529 324 V N 2.438 122.452 119.914 0.167 0.000 2.387 324 V HA 0.323 4.486 4.120 0.071 0.000 0.260 324 V C 0.729 176.891 176.094 0.113 0.000 1.054 324 V CA 0.113 62.494 62.300 0.135 0.000 0.967 324 V CB 0.984 32.872 31.823 0.108 0.000 1.036 324 V HN 0.478 nan 8.190 nan 0.000 0.481 325 Q N 4.716 124.589 119.800 0.122 0.000 2.286 325 Q HA 0.266 4.649 4.340 0.071 0.000 0.257 325 Q C 1.353 177.377 176.000 0.040 0.000 0.941 325 Q CA -0.253 55.587 55.803 0.062 0.000 0.912 325 Q CB 1.419 30.183 28.738 0.043 0.000 1.192 325 Q HN 0.871 nan 8.270 nan 0.000 0.410 326 M N 1.194 120.806 119.600 0.019 0.000 2.213 326 M HA -0.157 4.366 4.480 0.071 0.000 0.263 326 M C 1.617 177.923 176.300 0.010 0.000 1.062 326 M CA 1.582 56.937 55.300 0.091 0.000 1.105 326 M CB -0.213 32.474 32.600 0.146 0.000 1.385 326 M HN 0.377 nan 8.290 nan 0.000 0.417 327 K N 1.175 121.482 120.400 -0.155 0.000 2.044 327 K HA -0.136 4.227 4.320 0.071 0.000 0.210 327 K C 1.308 177.786 176.600 -0.203 0.000 1.049 327 K CA 2.230 58.349 56.287 -0.279 0.000 0.927 327 K CB -0.560 31.613 32.500 -0.545 0.000 0.713 327 K HN 0.471 nan 8.250 nan 0.000 0.443 328 F N -0.262 119.713 119.950 0.041 0.000 2.293 328 F HA 0.010 4.581 4.527 0.072 0.000 0.297 328 F C 2.191 178.013 175.800 0.037 0.000 1.089 328 F CA 0.430 58.450 58.000 0.033 0.000 1.377 328 F CB -0.794 38.224 39.000 0.029 0.000 1.051 328 F HN -0.178 nan 8.300 nan 0.000 0.511 329 V N 0.459 120.501 119.914 0.214 0.000 2.255 329 V HA -0.304 3.859 4.120 0.071 0.000 0.247 329 V C 2.469 178.663 176.094 0.167 0.000 1.051 329 V CA 1.772 64.174 62.300 0.170 0.000 1.018 329 V CB -0.839 31.083 31.823 0.165 0.000 0.641 329 V HN 0.287 nan 8.190 nan 0.000 0.445 330 L N -0.689 120.615 121.223 0.135 0.000 2.017 330 L HA -0.244 4.139 4.340 0.071 0.000 0.208 330 L C 2.746 179.626 176.870 0.017 0.000 1.073 330 L CA 1.723 56.574 54.840 0.019 0.000 0.745 330 L CB -0.618 41.367 42.059 -0.124 0.000 0.894 330 L HN 0.369 nan 8.230 nan 0.000 0.432 331 Q N -0.055 119.774 119.800 0.049 0.000 2.061 331 Q HA -0.250 4.133 4.340 0.071 0.000 0.204 331 Q C 2.218 178.254 176.000 0.060 0.000 0.984 331 Q CA 1.660 57.499 55.803 0.060 0.000 0.846 331 Q CB -0.080 28.730 28.738 0.121 0.000 0.902 331 Q HN 0.472 nan 8.270 nan 0.000 0.421 332 K N 0.349 120.799 120.400 0.083 0.000 2.155 332 K HA -0.032 4.331 4.320 0.071 0.000 0.203 332 K C 2.089 178.711 176.600 0.037 0.000 1.052 332 K CA 0.564 56.885 56.287 0.057 0.000 0.948 332 K CB -0.009 32.528 32.500 0.061 0.000 0.728 332 K HN 0.155 nan 8.250 nan 0.000 0.448 333 L N 1.144 122.395 121.223 0.046 0.000 2.079 333 L HA -0.200 4.183 4.340 0.071 0.000 0.210 333 L C 2.143 179.015 176.870 0.004 0.000 1.081 333 L CA 1.117 55.977 54.840 0.034 0.000 0.752 333 L CB -0.400 41.698 42.059 0.064 0.000 0.896 333 L HN 0.212 nan 8.230 nan 0.000 0.433 334 L N -0.987 120.232 121.223 -0.007 0.000 2.261 334 L HA -0.200 4.182 4.340 0.071 0.000 0.216 334 L C 2.405 179.264 176.870 -0.019 0.000 1.114 334 L CA 1.052 55.875 54.840 -0.027 0.000 0.777 334 L CB -0.860 41.181 42.059 -0.030 0.000 0.910 334 L HN 0.286 nan 8.230 nan 0.000 0.440 335 T N -1.173 113.378 114.554 -0.005 0.000 2.857 335 T HA -0.104 4.289 4.350 0.071 0.000 0.266 335 T C 1.804 176.500 174.700 -0.006 0.000 1.048 335 T CA 1.926 64.024 62.100 -0.003 0.000 1.139 335 T CB -0.175 68.695 68.868 0.004 0.000 0.874 335 T HN 0.596 nan 8.240 nan 0.000 0.455 336 T N -0.293 114.258 114.554 -0.006 0.000 3.003 336 T HA 0.418 4.811 4.350 0.071 0.000 0.261 336 T C 1.650 176.344 174.700 -0.010 0.000 1.003 336 T CA -0.220 61.877 62.100 -0.004 0.000 0.917 336 T CB -0.267 68.602 68.868 0.002 0.000 1.084 336 T HN 0.196 nan 8.240 nan 0.000 0.522 337 I N 1.455 122.011 120.570 -0.023 0.000 2.286 337 I HA -0.003 4.210 4.170 0.071 0.000 0.248 337 I C 2.787 178.867 176.117 -0.060 0.000 1.115 337 I CA 1.443 62.718 61.300 -0.042 0.000 1.392 337 I CB 0.043 37.999 38.000 -0.073 0.000 1.065 337 I HN 0.275 nan 8.210 nan 0.000 0.418 338 A N -0.192 122.593 122.820 -0.057 0.000 1.902 338 A HA -0.303 4.060 4.320 0.071 0.000 0.217 338 A C 2.060 179.633 177.584 -0.017 0.000 1.181 338 A CA 2.222 54.228 52.037 -0.052 0.000 0.623 338 A CB -1.033 17.943 19.000 -0.040 0.000 0.818 338 A HN 0.562 nan 8.150 nan 0.000 0.443 339 D N -0.305 120.092 120.400 -0.006 0.000 2.117 339 D HA -0.043 4.640 4.640 0.071 0.000 0.197 339 D C 1.982 178.296 176.300 0.024 0.000 0.987 339 D CA 1.646 55.652 54.000 0.010 0.000 0.829 339 D CB -0.194 40.611 40.800 0.008 0.000 0.961 339 D HN 0.339 nan 8.370 nan 0.000 0.460 340 A N 0.092 122.926 122.820 0.023 0.000 1.972 340 A HA 0.109 4.472 4.320 0.071 0.000 0.219 340 A C 2.164 179.797 177.584 0.081 0.000 1.169 340 A CA 1.755 53.819 52.037 0.045 0.000 0.635 340 A CB -0.644 18.382 19.000 0.043 0.000 0.810 340 A HN 0.328 nan 8.150 nan 0.000 0.446 341 A N 0.136 122.997 122.820 0.068 0.000 2.345 341 A HA 0.173 4.536 4.320 0.071 0.000 0.225 341 A C 1.779 179.458 177.584 0.158 0.000 1.243 341 A CA 0.704 52.823 52.037 0.136 0.000 0.875 341 A CB -0.404 18.574 19.000 -0.037 0.000 0.929 341 A HN 0.659 nan 8.150 nan 0.000 0.502 342 K N -0.426 120.034 120.400 0.100 0.000 2.152 342 K HA -0.105 4.258 4.320 0.071 0.000 0.206 342 K C 1.439 178.102 176.600 0.105 0.000 1.048 342 K CA 1.747 58.084 56.287 0.084 0.000 0.933 342 K CB -0.517 32.014 32.500 0.051 0.000 0.721 342 K HN 0.240 nan 8.250 nan 0.000 0.447 343 G N 0.496 109.371 108.800 0.124 0.000 2.985 343 G HA2 -0.132 3.870 3.960 0.071 0.000 0.209 343 G HA3 -0.132 3.870 3.960 0.071 0.000 0.209 343 G C -0.235 174.756 174.900 0.153 0.000 1.165 343 G CA -0.420 44.746 45.100 0.110 0.000 0.776 343 G HN 0.386 nan 8.290 nan 0.000 0.541 344 Y N 2.079 122.436 120.300 0.095 0.000 2.496 344 Y HA 0.367 4.960 4.550 0.071 0.000 0.334 344 Y C 0.309 176.260 175.900 0.084 0.000 1.080 344 Y CA -0.846 57.325 58.100 0.119 0.000 1.355 344 Y CB 0.331 38.957 38.460 0.277 0.000 1.193 344 Y HN -0.116 nan 8.280 nan 0.000 0.523 345 K N 9.082 129.213 120.400 -0.448 0.000 2.262 345 K HA 0.283 4.646 4.320 0.071 0.000 0.282 345 K C -2.500 173.542 176.600 -0.931 0.000 1.066 345 K CA -1.788 54.205 56.287 -0.491 0.000 0.901 345 K CB 0.632 32.992 32.500 -0.233 0.000 1.089 345 K HN 0.485 nan 8.250 nan 0.000 0.476 346 P HA -0.082 nan 4.420 nan 0.000 0.261 346 P C -0.674 176.476 177.300 -0.250 0.000 1.183 346 P CA -0.068 62.710 63.100 -0.535 0.000 0.761 346 P CB 0.475 32.086 31.700 -0.147 0.000 0.785 347 V N 3.454 123.339 119.914 -0.049 0.000 2.607 347 V HA 0.404 4.567 4.120 0.071 0.000 0.289 347 V C 0.838 176.968 176.094 0.059 0.000 1.053 347 V CA -0.749 61.573 62.300 0.037 0.000 0.996 347 V CB 0.968 32.861 31.823 0.118 0.000 0.995 347 V HN 0.660 nan 8.190 nan 0.000 0.476 348 A N 4.407 127.244 122.820 0.029 0.000 2.483 348 A HA 0.477 4.840 4.320 0.071 0.000 0.238 348 A C 0.112 177.721 177.584 0.042 0.000 1.070 348 A CA -0.008 52.045 52.037 0.027 0.000 0.770 348 A CB 0.229 19.237 19.000 0.014 0.000 1.008 348 A HN 1.356 nan 8.150 nan 0.000 0.497 349 V N 0.242 120.168 119.914 0.021 0.000 2.716 349 V HA 0.633 4.796 4.120 0.071 0.000 0.304 349 V C -2.515 173.584 176.094 0.008 0.000 1.053 349 V CA -2.339 59.961 62.300 -0.001 0.000 0.984 349 V CB 0.551 32.310 31.823 -0.106 0.000 1.021 349 V HN 0.745 nan 8.190 nan 0.000 0.467 350 P HA 0.277 nan 4.420 nan 0.000 0.264 350 P C -0.017 177.283 177.300 0.001 0.000 1.183 350 P CA 0.458 63.579 63.100 0.034 0.000 0.763 350 P CB 0.253 32.000 31.700 0.078 0.000 0.807 351 A N 3.224 126.049 122.820 0.009 0.000 2.386 351 A HA 0.262 4.625 4.320 0.071 0.000 0.248 351 A C 0.607 178.199 177.584 0.012 0.000 1.082 351 A CA -0.294 51.748 52.037 0.009 0.000 0.789 351 A CB -0.018 18.988 19.000 0.011 0.000 1.025 351 A HN 0.595 nan 8.150 nan 0.000 0.490 352 R N 0.861 121.374 120.500 0.022 0.000 2.640 352 R HA 0.153 4.536 4.340 0.071 0.000 0.270 352 R C -0.059 176.253 176.300 0.019 0.000 1.024 352 R CA 0.680 56.799 56.100 0.032 0.000 1.085 352 R CB -0.119 30.205 30.300 0.041 0.000 0.963 352 R HN 0.687 nan 8.270 nan 0.000 0.426 353 T N 7.457 122.021 114.554 0.017 0.000 2.905 353 T HA 0.073 4.465 4.350 0.071 0.000 0.299 353 T C -2.088 172.613 174.700 0.001 0.000 1.024 353 T CA -0.411 61.693 62.100 0.007 0.000 1.151 353 T CB 0.338 69.207 68.868 0.001 0.000 0.987 353 T HN 0.551 nan 8.240 nan 0.000 0.535 354 P HA 0.261 nan 4.420 nan 0.000 0.268 354 P C -0.483 176.808 177.300 -0.016 0.000 1.208 354 P CA -0.424 62.675 63.100 -0.002 0.000 0.777 354 P CB 0.336 32.038 31.700 0.004 0.000 0.875 355 A N 2.888 125.697 122.820 -0.018 0.000 2.507 355 A HA 0.037 4.400 4.320 0.071 0.000 0.235 355 A C 0.507 178.066 177.584 -0.042 0.000 1.070 355 A CA -0.102 51.911 52.037 -0.040 0.000 0.768 355 A CB -0.411 18.576 19.000 -0.021 0.000 1.011 355 A HN 0.554 nan 8.150 nan 0.000 0.502 356 N N 0.589 119.232 118.700 -0.096 0.000 2.412 356 N HA 0.265 5.047 4.740 0.071 0.000 0.254 356 N C 0.390 175.931 175.510 0.051 0.000 1.232 356 N CA 0.890 53.912 53.050 -0.048 0.000 0.880 356 N CB 0.620 38.992 38.487 -0.193 0.000 1.076 356 N HN 0.809 nan 8.380 nan 0.000 0.458 357 A N 1.552 124.425 122.820 0.087 0.000 2.498 357 A HA 0.384 4.747 4.320 0.071 0.000 0.239 357 A C 0.605 178.269 177.584 0.134 0.000 1.068 357 A CA -0.366 51.725 52.037 0.091 0.000 0.766 357 A CB -0.058 18.988 19.000 0.076 0.000 1.003 357 A HN 0.752 nan 8.150 nan 0.000 0.497 358 A N 1.608 124.491 122.820 0.105 0.000 2.540 358 A HA 0.476 4.838 4.320 0.071 0.000 0.239 358 A C 0.437 178.078 177.584 0.096 0.000 1.061 358 A CA 0.592 52.697 52.037 0.114 0.000 0.758 358 A CB -0.515 18.533 19.000 0.080 0.000 0.991 358 A HN 2.233 nan 8.150 nan 0.000 0.502 359 V N -0.124 119.846 119.914 0.093 0.000 3.159 359 V HA 0.774 4.937 4.120 0.071 0.000 0.308 359 V C -2.934 173.161 176.094 0.003 0.000 1.190 359 V CA -2.245 60.075 62.300 0.033 0.000 1.037 359 V CB 1.020 32.840 31.823 -0.004 0.000 1.060 359 V HN 0.732 nan 8.190 nan 0.000 0.437 360 P HA 0.427 nan 4.420 nan 0.000 0.271 360 P C 0.909 178.179 177.300 -0.051 0.000 1.218 360 P CA 0.296 63.380 63.100 -0.026 0.000 0.780 360 P CB 1.010 32.692 31.700 -0.029 0.000 0.901 361 A N 2.049 124.850 122.820 -0.032 0.000 1.986 361 A HA -0.211 4.152 4.320 0.071 0.000 0.220 361 A C 1.984 179.526 177.584 -0.070 0.000 1.171 361 A CA 2.235 54.249 52.037 -0.038 0.000 0.640 361 A CB -1.478 17.514 19.000 -0.014 0.000 0.811 361 A HN 0.633 nan 8.150 nan 0.000 0.451 362 S N -1.066 114.594 115.700 -0.066 0.000 2.603 362 S HA 0.048 4.561 4.470 0.071 0.000 0.220 362 S C 0.633 175.169 174.600 -0.107 0.000 0.967 362 S CA 0.557 58.714 58.200 -0.072 0.000 0.920 362 S CB -0.888 62.282 63.200 -0.050 0.000 0.773 362 S HN 0.362 nan 8.310 nan 0.000 0.529 363 T N 5.340 119.803 114.554 -0.152 0.000 2.829 363 T HA 0.228 4.621 4.350 0.071 0.000 0.293 363 T C -2.567 171.984 174.700 -0.248 0.000 0.970 363 T CA -0.645 61.333 62.100 -0.203 0.000 1.168 363 T CB 0.458 69.161 68.868 -0.275 0.000 0.911 363 T HN 0.255 nan 8.240 nan 0.000 0.535 364 P HA 0.113 nan 4.420 nan 0.000 0.268 364 P C 0.011 177.158 177.300 -0.255 0.000 1.205 364 P CA -0.334 62.664 63.100 -0.171 0.000 0.771 364 P CB 0.397 32.032 31.700 -0.109 0.000 0.858 365 L N 3.524 124.610 121.223 -0.229 0.000 2.490 365 L HA 0.115 4.498 4.340 0.071 0.000 0.274 365 L C 1.046 177.821 176.870 -0.158 0.000 1.201 365 L CA 0.613 55.299 54.840 -0.255 0.000 0.869 365 L CB 0.000 41.969 42.059 -0.150 0.000 1.123 365 L HN 0.267 nan 8.230 nan 0.000 0.484 366 K N 2.774 123.094 120.400 -0.134 0.000 2.435 366 K HA 0.252 4.615 4.320 0.071 0.000 0.251 366 K C 0.259 176.837 176.600 -0.037 0.000 0.954 366 K CA -0.853 55.405 56.287 -0.048 0.000 0.820 366 K CB 2.120 34.612 32.500 -0.013 0.000 1.292 366 K HN 0.482 nan 8.250 nan 0.000 0.436 367 Q N 1.107 120.900 119.800 -0.011 0.000 2.045 367 Q HA -0.240 4.143 4.340 0.071 0.000 0.206 367 Q C 1.635 177.665 176.000 0.051 0.000 0.991 367 Q CA 1.896 57.693 55.803 -0.009 0.000 0.851 367 Q CB 0.122 28.985 28.738 0.208 0.000 0.911 367 Q HN 0.676 nan 8.270 nan 0.000 0.418 368 E N -0.133 120.151 120.200 0.139 0.000 2.058 368 E HA -0.220 4.173 4.350 0.071 0.000 0.194 368 E C 1.758 178.409 176.600 0.084 0.000 0.997 368 E CA 1.183 57.674 56.400 0.152 0.000 0.801 368 E CB -0.246 29.523 29.700 0.114 0.000 0.746 368 E HN 0.395 nan 8.360 nan 0.000 0.450 369 W N 1.057 122.284 121.300 -0.121 0.000 2.333 369 W HA -0.249 4.453 4.660 0.070 0.000 0.316 369 W C 2.374 178.699 176.519 -0.324 0.000 1.215 369 W CA 2.332 59.568 57.345 -0.183 0.000 1.278 369 W CB -0.286 29.059 29.460 -0.191 0.000 1.154 369 W HN 0.099 nan 8.180 nan 0.000 0.486 370 M N -0.711 118.766 119.600 -0.206 0.000 2.086 370 M HA -0.214 4.309 4.480 0.071 0.000 0.261 370 M C 1.883 177.719 176.300 -0.773 0.000 1.067 370 M CA 2.494 57.347 55.300 -0.746 0.000 1.116 370 M CB -0.727 31.294 32.600 -0.964 0.000 1.348 370 M HN 0.181 nan 8.290 nan 0.000 0.407 371 W N 0.202 121.321 121.300 -0.301 0.000 2.402 371 W HA -0.158 4.543 4.660 0.069 0.000 0.286 371 W C 2.141 178.514 176.519 -0.243 0.000 1.221 371 W CA 0.766 57.955 57.345 -0.260 0.000 1.257 371 W CB -0.713 28.636 29.460 -0.184 0.000 1.120 371 W HN 0.355 nan 8.180 nan 0.000 0.551 372 N N 0.512 119.149 118.700 -0.105 0.000 2.216 372 N HA -0.191 4.592 4.740 0.071 0.000 0.183 372 N C 1.683 177.025 175.510 -0.280 0.000 1.017 372 N CA 1.447 54.393 53.050 -0.172 0.000 0.861 372 N CB -0.329 38.036 38.487 -0.203 0.000 0.986 372 N HN 0.058 nan 8.380 nan 0.000 0.428 373 Q N -0.239 119.233 119.800 -0.547 0.000 2.230 373 Q HA 0.047 4.430 4.340 0.071 0.000 0.202 373 Q C 1.779 177.713 176.000 -0.109 0.000 0.963 373 Q CA 0.602 56.077 55.803 -0.546 0.000 0.866 373 Q CB -0.334 27.662 28.738 -1.237 0.000 0.931 373 Q HN 0.379 nan 8.270 nan 0.000 0.452 374 L N -0.287 120.911 121.223 -0.041 0.000 2.127 374 L HA -0.035 4.348 4.340 0.071 0.000 0.211 374 L C 1.917 178.927 176.870 0.234 0.000 1.089 374 L CA 2.273 57.243 54.840 0.216 0.000 0.757 374 L CB -1.068 41.068 42.059 0.129 0.000 0.899 374 L HN 0.295 nan 8.230 nan 0.000 0.434 375 G N -0.614 108.268 108.800 0.136 0.000 2.475 375 G HA2 -0.344 3.659 3.960 0.071 0.000 0.220 375 G HA3 -0.344 3.659 3.960 0.071 0.000 0.220 375 G C 1.390 176.359 174.900 0.115 0.000 1.125 375 G CA 0.948 46.123 45.100 0.126 0.000 0.755 375 G HN 0.506 nan 8.290 nan 0.000 0.565 376 N N -0.050 118.727 118.700 0.128 0.000 2.223 376 N HA -0.085 4.698 4.740 0.071 0.000 0.185 376 N C 1.629 177.250 175.510 0.186 0.000 1.016 376 N CA 0.788 53.918 53.050 0.134 0.000 0.863 376 N CB -0.391 38.178 38.487 0.136 0.000 0.983 376 N HN 0.431 nan 8.380 nan 0.000 0.429 377 F N 1.476 121.476 119.950 0.084 0.000 2.335 377 F HA 0.232 4.802 4.527 0.071 0.000 0.296 377 F C 0.631 176.445 175.800 0.024 0.000 1.091 377 F CA -0.077 57.962 58.000 0.066 0.000 1.399 377 F CB -0.146 38.907 39.000 0.090 0.000 1.067 377 F HN -0.181 nan 8.300 nan 0.000 0.520 378 L N 2.359 123.498 121.223 -0.141 0.000 2.461 378 L HA 0.134 4.517 4.340 0.071 0.000 0.272 378 L C 0.049 176.775 176.870 -0.240 0.000 1.197 378 L CA 0.003 54.678 54.840 -0.275 0.000 0.836 378 L CB 0.433 42.443 42.059 -0.083 0.000 1.105 378 L HN 0.269 nan 8.230 nan 0.000 0.477 379 Q N 1.150 120.791 119.800 -0.266 0.000 2.484 379 Q HA 0.431 4.813 4.340 0.071 0.000 0.285 379 Q C -1.126 174.791 176.000 -0.138 0.000 1.097 379 Q CA -1.044 54.654 55.803 -0.174 0.000 0.802 379 Q CB 1.830 30.459 28.738 -0.181 0.000 1.444 379 Q HN 0.450 nan 8.270 nan 0.000 0.429 380 E N -0.087 120.058 120.200 -0.092 0.000 2.502 380 E HA 0.126 4.519 4.350 0.071 0.000 0.261 380 E C 0.460 177.016 176.600 -0.075 0.000 0.974 380 E CA 1.509 57.866 56.400 -0.073 0.000 0.936 380 E CB 0.206 29.877 29.700 -0.048 0.000 0.926 380 E HN 0.957 nan 8.360 nan 0.000 0.459 381 G N 3.254 112.014 108.800 -0.067 0.000 2.217 381 G HA2 -0.222 3.780 3.960 0.071 0.000 0.246 381 G HA3 -0.222 3.780 3.960 0.071 0.000 0.246 381 G C -0.018 174.845 174.900 -0.062 0.000 0.990 381 G CA -0.006 45.064 45.100 -0.051 0.000 0.627 381 G HN 0.573 nan 8.290 nan 0.000 0.522 382 D N 0.374 120.712 120.400 -0.104 0.000 2.423 382 D HA 0.406 5.089 4.640 0.071 0.000 0.238 382 D C 0.643 176.892 176.300 -0.084 0.000 1.142 382 D CA 0.248 54.179 54.000 -0.115 0.000 0.884 382 D CB 1.541 42.228 40.800 -0.188 0.000 1.199 382 D HN 0.198 nan 8.370 nan 0.000 0.438 383 V N 2.660 122.554 119.914 -0.033 0.000 2.370 383 V HA 0.271 4.434 4.120 0.071 0.000 0.279 383 V C 0.172 176.277 176.094 0.018 0.000 1.029 383 V CA -0.655 61.654 62.300 0.014 0.000 0.870 383 V CB 1.671 33.508 31.823 0.024 0.000 0.984 383 V HN 0.209 nan 8.190 nan 0.000 0.451 384 V N 6.961 126.869 119.914 -0.010 0.000 2.378 384 V HA 0.523 4.686 4.120 0.071 0.000 0.288 384 V C -0.246 175.937 176.094 0.149 0.000 1.016 384 V CA -0.338 61.984 62.300 0.038 0.000 0.840 384 V CB 1.586 33.304 31.823 -0.176 0.000 0.994 384 V HN 0.680 nan 8.190 nan 0.000 0.431 385 I N 4.060 124.765 120.570 0.224 0.000 2.406 385 I HA 0.820 5.033 4.170 0.071 0.000 0.290 385 I C 0.118 176.406 176.117 0.285 0.000 0.999 385 I CA -0.601 60.832 61.300 0.222 0.000 1.124 385 I CB 1.978 40.072 38.000 0.157 0.000 1.289 385 I HN 0.654 nan 8.210 nan 0.000 0.441 386 A N 4.683 127.649 122.820 0.243 0.000 2.359 386 A HA 0.639 5.002 4.320 0.071 0.000 0.303 386 A C -0.734 176.967 177.584 0.195 0.000 1.066 386 A CA -0.550 51.630 52.037 0.238 0.000 0.730 386 A CB 1.522 20.591 19.000 0.116 0.000 1.211 386 A HN 0.656 nan 8.150 nan 0.000 0.439 387 E N 1.363 121.693 120.200 0.217 0.000 2.331 387 E HA 0.421 4.813 4.350 0.071 0.000 0.272 387 E C 0.086 176.774 176.600 0.147 0.000 1.036 387 E CA 0.157 56.669 56.400 0.187 0.000 0.864 387 E CB 0.608 30.417 29.700 0.181 0.000 1.035 387 E HN 0.567 nan 8.360 nan 0.000 0.408 388 T N 3.032 117.664 114.554 0.130 0.000 2.891 388 T HA 0.434 4.827 4.350 0.071 0.000 0.296 388 T C 0.311 175.091 174.700 0.132 0.000 1.025 388 T CA 1.036 63.207 62.100 0.118 0.000 1.149 388 T CB -0.199 68.736 68.868 0.111 0.000 1.007 388 T HN 0.751 nan 8.240 nan 0.000 0.528 389 G N 2.603 111.505 108.800 0.170 0.000 2.298 389 G HA2 -0.011 3.992 3.960 0.071 0.000 0.309 389 G HA3 -0.011 3.992 3.960 0.071 0.000 0.309 389 G C 0.898 175.915 174.900 0.194 0.000 1.279 389 G CA 0.314 45.503 45.100 0.148 0.000 1.042 389 G HN 0.843 nan 8.290 nan 0.000 0.480 390 T N -1.626 113.024 114.554 0.160 0.000 2.803 390 T HA -0.075 4.318 4.350 0.071 0.000 0.269 390 T C 2.392 177.198 174.700 0.177 0.000 1.052 390 T CA 2.812 65.018 62.100 0.176 0.000 1.136 390 T CB -0.477 68.520 68.868 0.214 0.000 0.864 390 T HN 0.866 nan 8.240 nan 0.000 0.467 391 S N 2.027 117.867 115.700 0.234 0.000 2.359 391 S HA 0.038 4.551 4.470 0.071 0.000 0.224 391 S C 2.656 177.113 174.600 -0.239 0.000 1.035 391 S CA 1.138 59.418 58.200 0.132 0.000 1.018 391 S CB -0.931 62.493 63.200 0.373 0.000 0.876 391 S HN 0.809 nan 8.310 nan 0.000 0.448 392 A N 0.503 123.277 122.820 -0.077 0.000 1.933 392 A HA -0.000 4.362 4.320 0.071 0.000 0.218 392 A C 1.853 179.201 177.584 -0.393 0.000 1.175 392 A CA 1.246 53.160 52.037 -0.205 0.000 0.628 392 A CB -0.783 18.117 19.000 -0.168 0.000 0.814 392 A HN 0.486 nan 8.150 nan 0.000 0.444 393 F N -0.047 119.713 119.950 -0.318 0.000 2.234 393 F HA 0.068 4.637 4.527 0.069 0.000 0.296 393 F C 2.588 178.083 175.800 -0.508 0.000 1.089 393 F CA 1.006 58.801 58.000 -0.342 0.000 1.343 393 F CB -0.464 38.370 39.000 -0.277 0.000 1.040 393 F HN 0.297 nan 8.300 nan 0.000 0.498 394 G N -0.271 108.111 108.800 -0.698 0.000 2.403 394 G HA2 -0.215 3.788 3.960 0.071 0.000 0.216 394 G HA3 -0.215 3.788 3.960 0.071 0.000 0.216 394 G C 1.594 175.615 174.900 -1.465 0.000 1.154 394 G CA 0.494 44.671 45.100 -1.538 0.000 0.784 394 G HN 0.277 nan 8.290 nan 0.000 0.538 395 I N 1.627 121.433 120.570 -1.274 0.000 2.530 395 I HA -0.129 4.083 4.170 0.071 0.000 0.257 395 I C 1.965 177.843 176.117 -0.398 0.000 1.179 395 I CA 0.701 61.611 61.300 -0.651 0.000 1.440 395 I CB -0.175 37.618 38.000 -0.345 0.000 1.087 395 I HN 0.008 nan 8.210 nan 0.000 0.440 396 N N 0.373 118.837 118.700 -0.393 0.000 2.258 396 N HA -0.222 4.561 4.740 0.071 0.000 0.187 396 N C 1.532 176.909 175.510 -0.222 0.000 1.012 396 N CA 1.054 53.934 53.050 -0.284 0.000 0.870 396 N CB -0.213 38.136 38.487 -0.229 0.000 0.977 396 N HN 0.495 nan 8.380 nan 0.000 0.434 397 Q N -0.759 118.917 119.800 -0.206 0.000 2.319 397 Q HA 0.197 4.579 4.340 0.071 0.000 0.202 397 Q C -0.279 175.693 176.000 -0.047 0.000 0.896 397 Q CA 0.212 55.960 55.803 -0.091 0.000 0.942 397 Q CB 0.581 29.300 28.738 -0.031 0.000 1.083 397 Q HN 0.085 nan 8.270 nan 0.000 0.510 398 T N 0.923 115.430 114.554 -0.078 0.000 2.806 398 T HA 0.272 4.664 4.350 0.071 0.000 0.290 398 T C -0.076 174.564 174.700 -0.100 0.000 0.966 398 T CA -0.289 61.809 62.100 -0.003 0.000 1.060 398 T CB 1.232 70.183 68.868 0.137 0.000 0.927 398 T HN -0.035 nan 8.240 nan 0.000 0.485 399 T N 4.903 119.457 114.554 0.000 0.000 2.761 399 T HA 0.359 4.752 4.350 0.071 0.000 0.296 399 T C -0.188 174.611 174.700 0.164 0.000 0.934 399 T CA -0.332 61.769 62.100 0.001 0.000 1.091 399 T CB -0.120 68.765 68.868 0.028 0.000 0.896 399 T HN 0.242 nan 8.240 nan 0.000 0.515 400 F N 4.388 124.294 119.950 -0.072 0.000 2.384 400 F HA 0.410 4.979 4.527 0.070 0.000 0.338 400 F C -1.799 173.942 175.800 -0.097 0.000 1.103 400 F CA -3.349 54.602 58.000 -0.082 0.000 1.157 400 F CB 0.248 39.183 39.000 -0.108 0.000 1.167 400 F HN 0.323 nan 8.300 nan 0.000 0.529 401 P HA 0.038 nan 4.420 nan 0.000 0.272 401 P C -0.334 176.965 177.300 -0.003 0.000 1.240 401 P CA -0.328 62.779 63.100 0.011 0.000 0.791 401 P CB 0.476 32.156 31.700 -0.033 0.000 0.978 402 N N 1.603 120.291 118.700 -0.021 0.000 2.374 402 N HA -0.063 4.720 4.740 0.071 0.000 0.241 402 N C 0.614 176.107 175.510 -0.029 0.000 1.262 402 N CA 0.567 53.602 53.050 -0.026 0.000 0.880 402 N CB -0.875 37.602 38.487 -0.018 0.000 1.105 402 N HN 0.514 nan 8.380 nan 0.000 0.438 403 N N -0.834 117.851 118.700 -0.025 0.000 2.738 403 N HA -0.192 4.591 4.740 0.071 0.000 0.249 403 N C -1.429 174.060 175.510 -0.035 0.000 1.047 403 N CA 0.743 53.782 53.050 -0.019 0.000 0.707 403 N CB -1.122 37.356 38.487 -0.014 0.000 0.937 403 N HN 0.474 nan 8.380 nan 0.000 0.545 404 T N 1.575 116.093 114.554 -0.061 0.000 2.771 404 T HA 0.246 4.639 4.350 0.071 0.000 0.281 404 T C -0.580 174.056 174.700 -0.107 0.000 0.982 404 T CA -0.301 61.703 62.100 -0.159 0.000 0.978 404 T CB 0.727 69.368 68.868 -0.378 0.000 0.930 404 T HN 0.225 nan 8.240 nan 0.000 0.447 405 Y N 2.348 122.553 120.300 -0.159 0.000 2.367 405 Y HA 0.520 5.112 4.550 0.070 0.000 0.342 405 Y C 0.680 176.526 175.900 -0.090 0.000 0.979 405 Y CA -0.493 57.559 58.100 -0.081 0.000 1.161 405 Y CB 0.612 39.043 38.460 -0.050 0.000 1.155 405 Y HN 0.779 nan 8.280 nan 0.000 0.503 406 G N 6.676 115.409 108.800 -0.111 0.000 2.356 406 G HA2 0.539 4.542 3.960 0.071 0.000 0.298 406 G HA3 0.539 4.542 3.960 0.071 0.000 0.298 406 G C -1.121 173.874 174.900 0.158 0.000 1.145 406 G CA -0.620 44.533 45.100 0.089 0.000 0.850 406 G HN 0.694 nan 8.290 nan 0.000 0.487 407 I N 1.469 122.183 120.570 0.239 0.000 2.439 407 I HA 0.386 4.599 4.170 0.071 0.000 0.285 407 I C -0.202 176.054 176.117 0.231 0.000 1.021 407 I CA -0.467 60.997 61.300 0.274 0.000 1.091 407 I CB 2.134 40.321 38.000 0.312 0.000 1.242 407 I HN 0.438 nan 8.210 nan 0.000 0.439 408 S N 5.349 121.156 115.700 0.179 0.000 2.720 408 S HA 0.216 4.729 4.470 0.071 0.000 0.278 408 S C -0.585 174.062 174.600 0.079 0.000 1.172 408 S CA -0.522 57.752 58.200 0.124 0.000 1.019 408 S CB 1.473 64.691 63.200 0.030 0.000 1.049 408 S HN 0.667 nan 8.310 nan 0.000 0.483 409 Q N 4.751 124.590 119.800 0.064 0.000 3.184 409 Q HA 0.210 4.592 4.340 0.071 0.000 0.288 409 Q C 0.829 176.826 176.000 -0.005 0.000 1.412 409 Q CA -0.211 55.556 55.803 -0.060 0.000 0.991 409 Q CB -0.125 28.417 28.738 -0.327 0.000 1.688 409 Q HN 0.746 nan 8.270 nan 0.000 0.554 410 V N 1.894 121.809 119.914 0.003 0.000 2.407 410 V HA -0.264 3.899 4.120 0.071 0.000 0.248 410 V C 1.821 177.940 176.094 0.042 0.000 1.055 410 V CA 1.418 63.728 62.300 0.016 0.000 1.049 410 V CB -0.398 31.407 31.823 -0.030 0.000 0.662 410 V HN 0.581 nan 8.190 nan 0.000 0.455 411 L N -0.684 120.562 121.223 0.038 0.000 2.034 411 L HA -0.044 4.339 4.340 0.071 0.000 0.203 411 L C 2.147 179.079 176.870 0.102 0.000 1.074 411 L CA 1.988 56.858 54.840 0.050 0.000 0.748 411 L CB -0.815 41.299 42.059 0.092 0.000 0.905 411 L HN 0.458 nan 8.230 nan 0.000 0.439 412 W N 0.823 122.075 121.300 -0.080 0.000 2.407 412 W HA 0.003 4.708 4.660 0.075 0.000 0.305 412 W C 1.244 177.727 176.519 -0.061 0.000 1.196 412 W CA 1.284 58.585 57.345 -0.073 0.000 1.311 412 W CB -0.099 29.302 29.460 -0.099 0.000 1.135 412 W HN 0.453 nan 8.180 nan 0.000 0.514 413 G N 1.670 110.449 108.800 -0.034 0.000 2.295 413 G HA2 -0.292 3.711 3.960 0.071 0.000 0.287 413 G HA3 -0.292 3.711 3.960 0.071 0.000 0.287 413 G C -0.089 174.723 174.900 -0.146 0.000 1.055 413 G CA 0.556 45.620 45.100 -0.060 0.000 0.922 413 G HN 0.284 nan 8.290 nan 0.000 0.503 414 S N 0.095 115.713 115.700 -0.135 0.000 2.400 414 S HA 0.547 5.060 4.470 0.071 0.000 0.295 414 S C 1.136 175.753 174.600 0.028 0.000 1.113 414 S CA -0.409 57.753 58.200 -0.063 0.000 1.064 414 S CB -0.246 63.046 63.200 0.154 0.000 0.990 414 S HN 1.099 nan 8.310 nan 0.000 0.502 415 I N 2.772 123.354 120.570 0.019 0.000 2.752 415 I HA 0.548 4.760 4.170 0.071 0.000 0.287 415 I C 1.313 177.475 176.117 0.075 0.000 1.188 415 I CA 0.566 61.893 61.300 0.044 0.000 1.427 415 I CB 0.066 38.068 38.000 0.003 0.000 1.365 415 I HN 0.775 nan 8.210 nan 0.000 0.585 416 G N 4.530 113.370 108.800 0.067 0.000 2.279 416 G HA2 -0.366 3.636 3.960 0.071 0.000 0.223 416 G HA3 -0.366 3.636 3.960 0.071 0.000 0.223 416 G C 0.536 175.361 174.900 -0.125 0.000 1.015 416 G CA 0.485 45.632 45.100 0.077 0.000 0.621 416 G HN 0.899 nan 8.290 nan 0.000 0.506 417 F N 3.221 122.808 119.950 -0.605 0.000 2.085 417 F HA -0.185 4.382 4.527 0.067 0.000 0.299 417 F C 2.802 178.344 175.800 -0.430 0.000 1.096 417 F CA 3.498 60.821 58.000 -1.129 0.000 1.227 417 F CB -0.691 37.929 39.000 -0.633 0.000 0.983 417 F HN 0.471 nan 8.300 nan 0.000 0.482 418 T N -3.293 111.049 114.554 -0.353 0.000 2.915 418 T HA -0.124 4.269 4.350 0.071 0.000 0.269 418 T C 1.808 176.374 174.700 -0.224 0.000 1.071 418 T CA 1.522 63.409 62.100 -0.354 0.000 1.132 418 T CB -1.146 67.702 68.868 -0.034 0.000 0.878 418 T HN 0.360 nan 8.240 nan 0.000 0.479 419 T N 1.507 115.998 114.554 -0.105 0.000 2.746 419 T HA 0.059 4.452 4.350 0.071 0.000 0.267 419 T C 2.292 176.965 174.700 -0.044 0.000 1.039 419 T CA 1.305 63.394 62.100 -0.018 0.000 1.142 419 T CB -1.023 67.886 68.868 0.068 0.000 0.866 419 T HN 0.597 nan 8.240 nan 0.000 0.444 420 G N 1.124 109.896 108.800 -0.047 0.000 2.404 420 G HA2 0.025 4.028 3.960 0.071 0.000 0.215 420 G HA3 0.025 4.028 3.960 0.071 0.000 0.215 420 G C 1.872 176.673 174.900 -0.166 0.000 1.174 420 G CA 0.768 45.858 45.100 -0.017 0.000 0.780 420 G HN 0.574 nan 8.290 nan 0.000 0.537 421 A N 0.345 122.911 122.820 -0.424 0.000 1.940 421 A HA -0.039 4.324 4.320 0.071 0.000 0.219 421 A C 2.507 179.967 177.584 -0.208 0.000 1.176 421 A CA 2.468 54.227 52.037 -0.463 0.000 0.631 421 A CB -0.944 17.470 19.000 -0.978 0.000 0.814 421 A HN 0.300 nan 8.150 nan 0.000 0.446 422 T N 0.030 114.491 114.554 -0.156 0.000 2.746 422 T HA -0.148 4.245 4.350 0.071 0.000 0.267 422 T C 1.841 176.520 174.700 -0.036 0.000 1.039 422 T CA 1.525 63.591 62.100 -0.056 0.000 1.142 422 T CB -0.398 68.460 68.868 -0.018 0.000 0.866 422 T HN 0.376 nan 8.240 nan 0.000 0.444 423 L N 1.286 122.490 121.223 -0.032 0.000 1.989 423 L HA 0.023 4.405 4.340 0.071 0.000 0.211 423 L C 2.575 179.517 176.870 0.119 0.000 1.071 423 L CA 2.247 57.082 54.840 -0.008 0.000 0.749 423 L CB -1.137 40.962 42.059 0.068 0.000 0.890 423 L HN 0.286 nan 8.230 nan 0.000 0.431 424 G N -1.285 107.593 108.800 0.130 0.000 2.421 424 G HA2 -0.236 3.766 3.960 0.071 0.000 0.216 424 G HA3 -0.236 3.766 3.960 0.071 0.000 0.216 424 G C 1.605 176.685 174.900 0.300 0.000 1.171 424 G CA 0.794 46.058 45.100 0.273 0.000 0.775 424 G HN 0.661 nan 8.290 nan 0.000 0.543 425 A N 1.131 124.001 122.820 0.084 0.000 1.940 425 A HA 0.234 4.597 4.320 0.071 0.000 0.219 425 A C 2.787 180.387 177.584 0.027 0.000 1.176 425 A CA 2.310 54.352 52.037 0.010 0.000 0.631 425 A CB -0.709 18.273 19.000 -0.030 0.000 0.814 425 A HN 0.774 nan 8.150 nan 0.000 0.446 426 A N -1.280 121.554 122.820 0.023 0.000 1.898 426 A HA 0.084 4.447 4.320 0.071 0.000 0.216 426 A C 1.912 179.498 177.584 0.003 0.000 1.181 426 A CA 1.363 53.382 52.037 -0.031 0.000 0.620 426 A CB -0.676 18.258 19.000 -0.110 0.000 0.819 426 A HN 0.419 nan 8.150 nan 0.000 0.442 427 F N 0.375 120.378 119.950 0.090 0.000 2.069 427 F HA -0.141 4.428 4.527 0.070 0.000 0.298 427 F C 2.848 178.706 175.800 0.096 0.000 1.113 427 F CA 1.093 59.148 58.000 0.091 0.000 1.214 427 F CB -0.819 38.284 39.000 0.171 0.000 0.978 427 F HN 0.257 nan 8.300 nan 0.000 0.474 428 A N -0.077 122.902 122.820 0.265 0.000 1.883 428 A HA -0.119 4.244 4.320 0.071 0.000 0.217 428 A C 2.422 179.960 177.584 -0.076 0.000 1.186 428 A CA 2.039 53.993 52.037 -0.138 0.000 0.624 428 A CB -1.429 17.268 19.000 -0.505 0.000 0.822 428 A HN 0.330 nan 8.150 nan 0.000 0.444 429 A N -0.493 122.301 122.820 -0.044 0.000 1.940 429 A HA -0.217 4.146 4.320 0.071 0.000 0.219 429 A C 2.054 179.634 177.584 -0.007 0.000 1.176 429 A CA 1.881 53.895 52.037 -0.039 0.000 0.631 429 A CB -0.571 18.411 19.000 -0.029 0.000 0.814 429 A HN 0.696 nan 8.150 nan 0.000 0.446 430 E N -0.159 120.055 120.200 0.024 0.000 2.077 430 E HA -0.234 4.159 4.350 0.071 0.000 0.193 430 E C 1.849 178.472 176.600 0.039 0.000 0.989 430 E CA 1.437 57.859 56.400 0.038 0.000 0.800 430 E CB -0.131 29.606 29.700 0.062 0.000 0.746 430 E HN 0.765 nan 8.360 nan 0.000 0.452 431 E N 0.023 120.250 120.200 0.045 0.000 2.150 431 E HA -0.127 4.265 4.350 0.071 0.000 0.193 431 E C 2.095 178.696 176.600 0.002 0.000 0.985 431 E CA 0.890 57.308 56.400 0.031 0.000 0.814 431 E CB 0.077 29.803 29.700 0.043 0.000 0.752 431 E HN 0.375 nan 8.360 nan 0.000 0.466 432 I N 0.242 120.801 120.570 -0.018 0.000 2.296 432 I HA -0.076 4.137 4.170 0.071 0.000 0.242 432 I C 0.535 176.644 176.117 -0.013 0.000 1.087 432 I CA 0.627 61.911 61.300 -0.027 0.000 1.393 432 I CB 0.477 38.447 38.000 -0.051 0.000 1.093 432 I HN -0.025 nan 8.210 nan 0.000 0.421 433 D N -0.838 119.556 120.400 -0.009 0.000 2.369 433 D HA 0.133 4.816 4.640 0.071 0.000 0.212 433 D C -2.304 173.997 176.300 0.001 0.000 1.326 433 D CA -1.326 52.671 54.000 -0.004 0.000 0.933 433 D CB 1.429 42.223 40.800 -0.010 0.000 1.516 433 D HN -0.213 nan 8.370 nan 0.000 0.557 434 P HA -0.069 nan 4.420 nan 0.000 0.228 434 P C 0.912 178.217 177.300 0.009 0.000 1.151 434 P CA 0.631 63.739 63.100 0.013 0.000 0.770 434 P CB 0.361 32.073 31.700 0.019 0.000 0.786 435 K N -0.492 119.911 120.400 0.005 0.000 2.418 435 K HA 0.060 4.423 4.320 0.071 0.000 0.195 435 K C 0.609 177.209 176.600 -0.001 0.000 1.035 435 K CA 0.309 56.597 56.287 0.003 0.000 1.003 435 K CB -0.149 32.350 32.500 -0.001 0.000 0.793 435 K HN 0.296 nan 8.250 nan 0.000 0.494 436 K N 1.837 122.235 120.400 -0.004 0.000 2.368 436 K HA 0.114 4.477 4.320 0.071 0.000 0.282 436 K C 0.124 176.731 176.600 0.010 0.000 1.035 436 K CA 0.075 56.356 56.287 -0.010 0.000 0.973 436 K CB 0.684 33.174 32.500 -0.017 0.000 0.957 436 K HN -0.012 nan 8.250 nan 0.000 0.474 437 R N 1.388 121.895 120.500 0.011 0.000 2.457 437 R HA 0.374 4.756 4.340 0.071 0.000 0.284 437 R C -0.606 175.737 176.300 0.072 0.000 1.024 437 R CA -0.818 55.327 56.100 0.075 0.000 1.025 437 R CB 1.114 31.444 30.300 0.051 0.000 1.063 437 R HN 0.221 nan 8.270 nan 0.000 0.493 438 V N 4.439 124.440 119.914 0.145 0.000 2.444 438 V HA 0.416 4.579 4.120 0.071 0.000 0.294 438 V C -0.273 175.967 176.094 0.243 0.000 1.022 438 V CA -0.600 61.779 62.300 0.131 0.000 0.850 438 V CB 1.562 33.431 31.823 0.076 0.000 0.992 438 V HN 0.600 nan 8.190 nan 0.000 0.426 439 I N 5.917 126.626 120.570 0.232 0.000 2.418 439 I HA 0.481 4.693 4.170 0.071 0.000 0.287 439 I C -0.924 175.400 176.117 0.344 0.000 1.008 439 I CA -0.620 60.890 61.300 0.351 0.000 1.104 439 I CB 1.906 40.111 38.000 0.342 0.000 1.264 439 I HN 0.428 nan 8.210 nan 0.000 0.438 440 L N 7.302 128.727 121.223 0.336 0.000 2.341 440 L HA 0.613 4.996 4.340 0.071 0.000 0.278 440 L C -1.645 175.367 176.870 0.237 0.000 1.005 440 L CA 0.018 55.028 54.840 0.283 0.000 0.818 440 L CB 1.130 43.295 42.059 0.177 0.000 1.259 440 L HN 0.266 nan 8.230 nan 0.000 0.418 441 F N 6.450 126.593 119.950 0.321 0.000 2.375 441 F HA 0.581 5.150 4.527 0.070 0.000 0.361 441 F C -0.051 175.916 175.800 0.278 0.000 1.117 441 F CA -0.283 57.929 58.000 0.353 0.000 1.037 441 F CB 1.451 40.715 39.000 0.440 0.000 1.192 441 F HN 0.379 nan 8.300 nan 0.000 0.452 442 I N 2.186 122.948 120.570 0.321 0.000 2.647 442 I HA 0.700 4.913 4.170 0.071 0.000 0.295 442 I C 0.090 176.323 176.117 0.193 0.000 1.078 442 I CA -0.549 60.887 61.300 0.227 0.000 1.048 442 I CB 1.643 39.731 38.000 0.147 0.000 1.239 442 I HN 0.593 nan 8.210 nan 0.000 0.421 443 G N 3.770 112.676 108.800 0.176 0.000 2.503 443 G HA2 0.103 4.106 3.960 0.071 0.000 0.257 443 G HA3 0.103 4.106 3.960 0.071 0.000 0.257 443 G C 0.630 175.572 174.900 0.070 0.000 1.214 443 G CA 0.108 45.293 45.100 0.142 0.000 0.839 443 G HN 0.816 nan 8.290 nan 0.000 0.559 444 D N 0.824 121.243 120.400 0.031 0.000 2.149 444 D HA -0.132 4.551 4.640 0.071 0.000 0.198 444 D C 2.144 178.444 176.300 -0.001 0.000 0.990 444 D CA 1.567 55.555 54.000 -0.020 0.000 0.839 444 D CB -0.891 39.936 40.800 0.045 0.000 0.948 444 D HN 0.467 nan 8.370 nan 0.000 0.460 445 G N 0.151 109.009 108.800 0.096 0.000 2.414 445 G HA2 -0.228 3.775 3.960 0.071 0.000 0.215 445 G HA3 -0.228 3.775 3.960 0.071 0.000 0.215 445 G C 1.873 176.881 174.900 0.180 0.000 1.188 445 G CA 1.118 46.365 45.100 0.244 0.000 0.783 445 G HN 0.367 nan 8.290 nan 0.000 0.537 446 S N 0.410 116.190 115.700 0.134 0.000 2.382 446 S HA -0.114 4.399 4.470 0.071 0.000 0.228 446 S C 2.172 176.831 174.600 0.100 0.000 1.027 446 S CA 1.091 59.351 58.200 0.100 0.000 0.991 446 S CB -0.303 62.955 63.200 0.097 0.000 0.823 446 S HN 0.252 nan 8.310 nan 0.000 0.469 447 L N 2.139 123.411 121.223 0.082 0.000 2.081 447 L HA -0.181 4.201 4.340 0.071 0.000 0.212 447 L C 2.183 179.146 176.870 0.154 0.000 1.080 447 L CA 1.753 56.661 54.840 0.114 0.000 0.754 447 L CB -0.688 41.428 42.059 0.095 0.000 0.893 447 L HN 0.310 nan 8.230 nan 0.000 0.433 448 Q N -1.137 118.663 119.800 0.000 0.000 2.170 448 Q HA -0.205 4.178 4.340 0.071 0.000 0.203 448 Q C 2.126 178.273 176.000 0.245 0.000 0.976 448 Q CA 1.470 57.260 55.803 -0.021 0.000 0.858 448 Q CB -0.244 28.278 28.738 -0.361 0.000 0.907 448 Q HN 0.437 nan 8.270 nan 0.000 0.433 449 L N -0.122 121.215 121.223 0.189 0.000 2.201 449 L HA -0.093 4.290 4.340 0.071 0.000 0.212 449 L C 1.836 178.848 176.870 0.238 0.000 1.105 449 L CA 1.707 56.673 54.840 0.211 0.000 0.775 449 L CB -0.117 42.056 42.059 0.189 0.000 0.913 449 L HN 0.298 nan 8.230 nan 0.000 0.440 450 T N -6.736 107.964 114.554 0.243 0.000 3.399 450 T HA 0.122 4.515 4.350 0.071 0.000 0.305 450 T C 1.189 176.015 174.700 0.209 0.000 0.983 450 T CA 0.224 62.461 62.100 0.228 0.000 0.967 450 T CB -0.340 68.682 68.868 0.256 0.000 1.186 450 T HN -0.123 nan 8.240 nan 0.000 0.504 451 V N 2.574 122.661 119.914 0.287 0.000 2.469 451 V HA -0.232 3.931 4.120 0.071 0.000 0.251 451 V C 2.739 178.967 176.094 0.223 0.000 1.064 451 V CA 2.594 65.104 62.300 0.349 0.000 1.066 451 V CB -0.369 31.805 31.823 0.585 0.000 0.667 451 V HN 0.751 nan 8.190 nan 0.000 0.461 452 Q N -0.619 119.228 119.800 0.078 0.000 2.364 452 Q HA -0.242 4.141 4.340 0.071 0.000 0.207 452 Q C 1.749 177.562 176.000 -0.311 0.000 0.970 452 Q CA 1.801 57.431 55.803 -0.289 0.000 0.888 452 Q CB -0.487 28.139 28.738 -0.188 0.000 0.951 452 Q HN 0.623 nan 8.270 nan 0.000 0.469 453 E N 1.198 121.349 120.200 -0.082 0.000 2.409 453 E HA 0.035 4.428 4.350 0.071 0.000 0.198 453 E C 1.763 178.332 176.600 -0.052 0.000 1.024 453 E CA 0.326 56.698 56.400 -0.046 0.000 0.861 453 E CB -0.321 29.398 29.700 0.032 0.000 0.788 453 E HN 0.493 nan 8.360 nan 0.000 0.521 454 I N -0.318 120.226 120.570 -0.044 0.000 2.264 454 I HA -0.317 3.895 4.170 0.071 0.000 0.248 454 I C 2.360 178.448 176.117 -0.048 0.000 1.111 454 I CA 1.170 62.481 61.300 0.019 0.000 1.382 454 I CB -0.411 37.705 38.000 0.193 0.000 1.060 454 I HN 0.124 nan 8.210 nan 0.000 0.418 455 S N 0.434 115.963 115.700 -0.285 0.000 2.374 455 S HA -0.238 4.275 4.470 0.071 0.000 0.227 455 S C 2.034 176.594 174.600 -0.066 0.000 1.037 455 S CA 2.480 60.534 58.200 -0.244 0.000 1.024 455 S CB -0.360 62.557 63.200 -0.472 0.000 0.861 455 S HN 0.485 nan 8.310 nan 0.000 0.456 456 T N 2.127 116.667 114.554 -0.024 0.000 2.904 456 T HA 0.067 4.459 4.350 0.071 0.000 0.267 456 T C 1.826 176.612 174.700 0.142 0.000 1.059 456 T CA 1.381 63.550 62.100 0.115 0.000 1.137 456 T CB -0.268 68.694 68.868 0.156 0.000 0.879 456 T HN 0.428 nan 8.240 nan 0.000 0.467 457 M N 0.563 120.184 119.600 0.034 0.000 2.080 457 M HA -0.017 4.506 4.480 0.071 0.000 0.260 457 M C 2.192 178.503 176.300 0.018 0.000 1.068 457 M CA 1.755 57.042 55.300 -0.021 0.000 1.109 457 M CB -0.698 31.880 32.600 -0.037 0.000 1.342 457 M HN 0.182 nan 8.290 nan 0.000 0.405 458 I N 0.281 120.863 120.570 0.020 0.000 2.179 458 I HA -0.314 3.899 4.170 0.071 0.000 0.242 458 I C 2.722 178.844 176.117 0.007 0.000 1.088 458 I CA 1.519 62.828 61.300 0.015 0.000 1.357 458 I CB -0.556 37.454 38.000 0.017 0.000 1.051 458 I HN 0.343 nan 8.210 nan 0.000 0.409 459 R N 0.346 120.845 120.500 -0.003 0.000 2.152 459 R HA -0.187 4.196 4.340 0.071 0.000 0.232 459 R C 1.462 177.634 176.300 -0.213 0.000 1.117 459 R CA 1.571 57.605 56.100 -0.111 0.000 0.981 459 R CB -0.613 29.604 30.300 -0.139 0.000 0.870 459 R HN 0.391 nan 8.270 nan 0.000 0.451 460 W N 0.429 121.729 121.300 -0.000 0.000 3.220 460 W HA 0.370 5.072 4.660 0.070 0.000 0.328 460 W C 0.771 177.274 176.519 -0.027 0.000 1.205 460 W CA 0.358 57.712 57.345 0.015 0.000 1.773 460 W CB 0.759 30.241 29.460 0.036 0.000 1.086 460 W HN 0.405 nan 8.180 nan 0.000 0.622 461 G N 1.438 110.306 108.800 0.113 0.000 2.198 461 G HA2 -0.321 3.681 3.960 0.071 0.000 0.260 461 G HA3 -0.321 3.681 3.960 0.071 0.000 0.260 461 G C 0.073 174.995 174.900 0.037 0.000 1.025 461 G CA -0.147 44.990 45.100 0.062 0.000 0.769 461 G HN 0.175 nan 8.290 nan 0.000 0.507 462 L N -1.103 120.121 121.223 0.001 0.000 2.436 462 L HA 0.445 4.828 4.340 0.071 0.000 0.265 462 L C 1.167 177.998 176.870 -0.065 0.000 1.168 462 L CA -0.036 54.763 54.840 -0.069 0.000 0.815 462 L CB 0.840 42.783 42.059 -0.193 0.000 1.109 462 L HN 0.093 nan 8.230 nan 0.000 0.462 463 K N 1.874 122.230 120.400 -0.075 0.000 3.084 463 K HA 0.264 4.626 4.320 0.071 0.000 0.210 463 K C -2.415 174.095 176.600 -0.150 0.000 1.137 463 K CA -1.257 54.963 56.287 -0.111 0.000 1.010 463 K CB 0.404 32.840 32.500 -0.105 0.000 0.806 463 K HN 0.345 nan 8.250 nan 0.000 0.460 464 P HA -0.029 nan 4.420 nan 0.000 0.272 464 P C -0.825 176.413 177.300 -0.103 0.000 1.230 464 P CA -0.086 63.006 63.100 -0.014 0.000 0.788 464 P CB 0.521 32.232 31.700 0.017 0.000 0.949 465 Y N 0.657 120.960 120.300 0.004 0.000 2.383 465 Y HA 0.303 4.895 4.550 0.070 0.000 0.344 465 Y C 0.612 176.488 175.900 -0.040 0.000 0.986 465 Y CA -0.226 57.842 58.100 -0.053 0.000 1.175 465 Y CB 0.470 38.987 38.460 0.095 0.000 1.152 465 Y HN 0.043 nan 8.280 nan 0.000 0.511 466 L N 5.673 126.868 121.223 -0.047 0.000 2.321 466 L HA 0.382 4.765 4.340 0.071 0.000 0.272 466 L C -0.999 175.785 176.870 -0.144 0.000 1.050 466 L CA -0.342 54.483 54.840 -0.025 0.000 0.893 466 L CB -0.042 42.011 42.059 -0.010 0.000 1.272 466 L HN 0.497 nan 8.230 nan 0.000 0.435 467 F N 2.281 122.113 119.950 -0.196 0.000 2.424 467 F HA 0.302 4.871 4.527 0.070 0.000 0.356 467 F C 0.386 176.092 175.800 -0.156 0.000 1.110 467 F CA -0.470 57.349 58.000 -0.301 0.000 1.161 467 F CB 1.281 39.717 39.000 -0.940 0.000 1.115 467 F HN 0.048 nan 8.300 nan 0.000 0.507 468 V N 5.790 125.744 119.914 0.066 0.000 2.357 468 V HA 0.249 4.411 4.120 0.071 0.000 0.284 468 V C 0.026 176.160 176.094 0.065 0.000 1.018 468 V CA -0.815 61.491 62.300 0.010 0.000 0.841 468 V CB 1.459 33.177 31.823 -0.175 0.000 0.991 468 V HN 0.515 nan 8.190 nan 0.000 0.437 469 L N 4.853 126.153 121.223 0.127 0.000 2.312 469 L HA 0.352 4.734 4.340 0.071 0.000 0.287 469 L C 0.519 177.441 176.870 0.087 0.000 1.091 469 L CA -0.132 54.802 54.840 0.157 0.000 0.846 469 L CB 0.160 42.362 42.059 0.238 0.000 1.219 469 L HN 0.566 nan 8.230 nan 0.000 0.439 470 N N 3.740 122.488 118.700 0.080 0.000 2.482 470 N HA 0.029 4.812 4.740 0.071 0.000 0.242 470 N C 0.119 175.665 175.510 0.059 0.000 1.100 470 N CA -0.246 52.855 53.050 0.086 0.000 0.946 470 N CB 0.448 39.020 38.487 0.142 0.000 1.227 470 N HN 0.532 nan 8.380 nan 0.000 0.508 471 N N 1.687 120.407 118.700 0.033 0.000 2.338 471 N HA 0.100 4.882 4.740 0.071 0.000 0.251 471 N C -0.580 174.889 175.510 -0.068 0.000 1.199 471 N CA -0.472 52.568 53.050 -0.016 0.000 0.879 471 N CB 0.076 38.555 38.487 -0.013 0.000 1.159 471 N HN 0.288 nan 8.380 nan 0.000 0.514 472 D N -0.475 119.899 120.400 -0.044 0.000 2.697 472 D HA -0.060 4.623 4.640 0.071 0.000 0.238 472 D C 0.493 176.709 176.300 -0.139 0.000 1.152 472 D CA 1.885 55.835 54.000 -0.083 0.000 0.666 472 D CB -1.219 39.525 40.800 -0.092 0.000 1.037 472 D HN 0.881 nan 8.370 nan 0.000 0.423 473 G N -0.337 108.383 108.800 -0.133 0.000 2.298 473 G HA2 0.035 4.038 3.960 0.071 0.000 0.309 473 G HA3 0.035 4.038 3.960 0.071 0.000 0.309 473 G C -1.253 173.616 174.900 -0.051 0.000 1.279 473 G CA -0.461 44.509 45.100 -0.218 0.000 1.042 473 G HN 0.180 nan 8.290 nan 0.000 0.480 474 Y N 1.656 121.938 120.300 -0.032 0.000 2.714 474 Y HA 0.502 5.082 4.550 0.051 0.000 0.333 474 Y C 1.971 177.866 175.900 -0.009 0.000 1.220 474 Y CA -0.071 58.029 58.100 0.000 0.000 1.513 474 Y CB 0.486 38.968 38.460 0.038 0.000 1.435 474 Y HN 0.706 nan 8.280 nan 0.000 0.489 475 T N 1.400 116.019 114.554 0.108 0.000 2.777 475 T HA -0.195 4.197 4.350 0.071 0.000 0.266 475 T C 2.128 176.860 174.700 0.053 0.000 1.040 475 T CA 1.578 63.699 62.100 0.036 0.000 1.141 475 T CB -0.186 68.684 68.868 0.003 0.000 0.868 475 T HN 0.702 nan 8.240 nan 0.000 0.444 476 I N 0.368 120.962 120.570 0.040 0.000 2.145 476 I HA -0.272 3.941 4.170 0.071 0.000 0.244 476 I C 2.558 178.681 176.117 0.010 0.000 1.075 476 I CA 1.897 63.180 61.300 -0.028 0.000 1.332 476 I CB -0.222 37.744 38.000 -0.057 0.000 1.033 476 I HN 0.436 nan 8.210 nan 0.000 0.410 477 Q N 0.221 120.069 119.800 0.081 0.000 2.172 477 Q HA -0.203 4.180 4.340 0.071 0.000 0.200 477 Q C 2.154 178.250 176.000 0.160 0.000 0.964 477 Q CA 1.220 57.101 55.803 0.130 0.000 0.855 477 Q CB -0.061 28.790 28.738 0.187 0.000 0.918 477 Q HN 0.543 nan 8.270 nan 0.000 0.444 478 K N 0.586 121.078 120.400 0.152 0.000 2.152 478 K HA -0.104 4.258 4.320 0.071 0.000 0.206 478 K C 1.898 178.591 176.600 0.155 0.000 1.048 478 K CA 0.895 57.282 56.287 0.167 0.000 0.933 478 K CB -0.005 32.606 32.500 0.185 0.000 0.721 478 K HN 0.189 nan 8.250 nan 0.000 0.447 479 L N 0.291 121.580 121.223 0.110 0.000 2.341 479 L HA -0.026 4.357 4.340 0.071 0.000 0.214 479 L C 2.031 178.920 176.870 0.032 0.000 1.115 479 L CA 0.482 55.355 54.840 0.056 0.000 0.820 479 L CB -0.174 41.889 42.059 0.007 0.000 0.944 479 L HN 0.140 nan 8.230 nan 0.000 0.452 480 I N -1.609 118.997 120.570 0.060 0.000 2.296 480 I HA -0.094 4.119 4.170 0.071 0.000 0.242 480 I C 0.666 176.889 176.117 0.176 0.000 1.087 480 I CA 0.756 62.109 61.300 0.089 0.000 1.393 480 I CB 0.204 38.261 38.000 0.095 0.000 1.093 480 I HN 0.212 nan 8.210 nan 0.000 0.421 481 H N -0.744 118.379 119.070 0.089 0.000 3.129 481 H HA 0.431 5.028 4.556 0.069 0.000 0.342 481 H C -0.262 175.165 175.328 0.166 0.000 1.092 481 H CA -0.120 55.995 56.048 0.113 0.000 1.310 481 H CB 1.344 31.177 29.762 0.117 0.000 1.932 481 H HN 0.248 nan 8.280 nan 0.000 0.507 482 G N 5.457 114.107 108.800 -0.249 0.000 2.470 482 G HA2 -0.183 3.819 3.960 0.071 0.000 0.286 482 G HA3 -0.183 3.819 3.960 0.071 0.000 0.286 482 G C -1.832 173.038 174.900 -0.049 0.000 1.115 482 G CA -0.113 44.907 45.100 -0.133 0.000 1.122 482 G HN 0.568 nan 8.290 nan 0.000 0.522 483 P HA -0.061 nan 4.420 nan 0.000 0.219 483 P C 1.128 178.539 177.300 0.185 0.000 1.146 483 P CA 1.190 64.389 63.100 0.164 0.000 0.808 483 P CB 0.219 31.950 31.700 0.053 0.000 0.779 484 K N -1.147 119.271 120.400 0.030 0.000 2.438 484 K HA 0.340 4.703 4.320 0.071 0.000 0.205 484 K C 0.644 177.171 176.600 -0.121 0.000 1.033 484 K CA -0.392 55.895 56.287 -0.001 0.000 1.089 484 K CB 0.883 33.390 32.500 0.011 0.000 0.857 484 K HN 0.005 nan 8.250 nan 0.000 0.522 485 A N 1.329 124.000 122.820 -0.247 0.000 2.477 485 A HA 0.059 4.421 4.320 0.071 0.000 0.246 485 A C 1.177 178.476 177.584 -0.475 0.000 1.078 485 A CA -0.009 51.731 52.037 -0.495 0.000 0.770 485 A CB 0.373 18.737 19.000 -1.060 0.000 1.011 485 A HN 0.274 nan 8.150 nan 0.000 0.494 486 Q N 0.758 120.363 119.800 -0.326 0.000 2.226 486 Q HA -0.214 4.168 4.340 0.071 0.000 0.204 486 Q C 1.250 177.185 176.000 -0.109 0.000 0.975 486 Q CA 2.086 57.791 55.803 -0.163 0.000 0.866 486 Q CB -0.351 28.352 28.738 -0.057 0.000 0.915 486 Q HN 1.077 nan 8.270 nan 0.000 0.440 487 Y N -0.816 119.514 120.300 0.050 0.000 2.497 487 Y HA 0.011 4.601 4.550 0.068 0.000 0.292 487 Y C 1.207 177.175 175.900 0.114 0.000 1.137 487 Y CA 0.472 58.621 58.100 0.082 0.000 1.285 487 Y CB -0.382 38.141 38.460 0.105 0.000 0.991 487 Y HN 0.006 nan 8.280 nan 0.000 0.556 488 N N 0.371 119.084 118.700 0.022 0.000 2.336 488 N HA -0.004 4.779 4.740 0.071 0.000 0.189 488 N C -0.303 175.088 175.510 -0.198 0.000 1.113 488 N CA 0.312 53.427 53.050 0.108 0.000 0.858 488 N CB 0.081 38.621 38.487 0.088 0.000 0.970 488 N HN 0.476 nan 8.380 nan 0.000 0.471 489 E N 0.610 120.673 120.200 -0.228 0.000 2.227 489 E HA 0.399 4.792 4.350 0.071 0.000 0.268 489 E C 0.422 176.817 176.600 -0.343 0.000 0.990 489 E CA -0.615 55.623 56.400 -0.271 0.000 0.856 489 E CB 2.204 31.807 29.700 -0.162 0.000 1.159 489 E HN 0.167 nan 8.360 nan 0.000 0.401 490 I N -1.879 118.496 120.570 -0.326 0.000 2.892 490 I HA 0.408 4.621 4.170 0.071 0.000 0.306 490 I C -0.271 175.740 176.117 -0.176 0.000 1.078 490 I CA -1.437 59.684 61.300 -0.299 0.000 1.032 490 I CB 1.955 39.709 38.000 -0.411 0.000 1.229 490 I HN 0.141 nan 8.210 nan 0.000 0.435 491 Q N 2.659 122.388 119.800 -0.118 0.000 2.300 491 Q HA 0.384 4.767 4.340 0.071 0.000 0.280 491 Q C -0.057 175.908 176.000 -0.058 0.000 1.033 491 Q CA 0.387 56.183 55.803 -0.013 0.000 0.903 491 Q CB 1.143 29.966 28.738 0.142 0.000 1.195 491 Q HN 0.905 nan 8.270 nan 0.000 0.386 492 G N 4.142 112.954 108.800 0.020 0.000 2.349 492 G HA2 0.312 4.315 3.960 0.071 0.000 0.281 492 G HA3 0.312 4.315 3.960 0.071 0.000 0.281 492 G C -1.196 173.807 174.900 0.171 0.000 1.182 492 G CA -0.548 44.556 45.100 0.008 0.000 0.899 492 G HN 0.490 nan 8.290 nan 0.000 0.455 493 W N 0.778 121.928 121.300 -0.249 0.000 2.509 493 W HA 0.354 5.051 4.660 0.061 0.000 0.351 493 W C -0.107 176.148 176.519 -0.439 0.000 1.107 493 W CA -1.578 55.578 57.345 -0.315 0.000 1.264 493 W CB 1.285 30.566 29.460 -0.297 0.000 1.312 493 W HN 0.412 nan 8.180 nan 0.000 0.608 494 D N 0.761 121.124 120.400 -0.063 0.000 2.517 494 D HA 0.056 4.738 4.640 0.071 0.000 0.220 494 D C 1.135 177.408 176.300 -0.045 0.000 1.158 494 D CA 0.204 54.153 54.000 -0.085 0.000 0.992 494 D CB -0.199 40.558 40.800 -0.072 0.000 1.058 494 D HN 0.386 nan 8.370 nan 0.000 0.516 495 H N 1.796 120.937 119.070 0.120 0.000 2.352 495 H HA -0.101 4.496 4.556 0.068 0.000 0.299 495 H C 1.781 177.128 175.328 0.032 0.000 1.097 495 H CA 1.173 57.289 56.048 0.114 0.000 1.311 495 H CB 0.342 30.176 29.762 0.120 0.000 1.377 495 H HN 0.363 nan 8.280 nan 0.000 0.504 496 L N -0.160 121.142 121.223 0.131 0.000 2.456 496 L HA -0.089 4.294 4.340 0.071 0.000 0.224 496 L C 1.769 178.633 176.870 -0.010 0.000 1.148 496 L CA 0.494 55.369 54.840 0.058 0.000 0.825 496 L CB -0.071 42.020 42.059 0.053 0.000 0.937 496 L HN 0.182 nan 8.230 nan 0.000 0.450 497 S N -0.309 115.363 115.700 -0.048 0.000 2.593 497 S HA 0.107 4.620 4.470 0.071 0.000 0.217 497 S C 1.888 176.346 174.600 -0.235 0.000 0.966 497 S CA 0.147 58.274 58.200 -0.122 0.000 0.914 497 S CB 0.075 63.201 63.200 -0.123 0.000 0.776 497 S HN 0.295 nan 8.310 nan 0.000 0.523 498 L N 0.809 121.899 121.223 -0.221 0.000 2.017 498 L HA -0.130 4.253 4.340 0.071 0.000 0.208 498 L C 2.144 178.753 176.870 -0.434 0.000 1.073 498 L CA 1.244 55.850 54.840 -0.390 0.000 0.745 498 L CB -0.583 41.387 42.059 -0.148 0.000 0.894 498 L HN 0.319 nan 8.230 nan 0.000 0.432 499 L N -0.186 120.855 121.223 -0.303 0.000 1.971 499 L HA -0.180 4.202 4.340 0.071 0.000 0.215 499 L C -0.164 176.424 176.870 -0.470 0.000 1.072 499 L CA 1.685 56.289 54.840 -0.393 0.000 0.758 499 L CB -1.901 39.779 42.059 -0.631 0.000 0.889 499 L HN 0.250 nan 8.230 nan 0.000 0.433 500 P HA -0.124 nan 4.420 nan 0.000 0.218 500 P C 1.520 178.696 177.300 -0.206 0.000 1.149 500 P CA 1.445 64.366 63.100 -0.299 0.000 0.817 500 P CB -0.160 31.455 31.700 -0.142 0.000 0.785 501 T N -0.402 113.970 114.554 -0.303 0.000 2.833 501 T HA -0.081 4.312 4.350 0.071 0.000 0.269 501 T C 0.932 175.506 174.700 -0.210 0.000 1.054 501 T CA 1.125 63.028 62.100 -0.328 0.000 1.135 501 T CB -0.634 67.921 68.868 -0.521 0.000 0.869 501 T HN -0.002 nan 8.240 nan 0.000 0.466 502 F N 0.663 120.548 119.950 -0.107 0.000 2.731 502 F HA 0.414 4.981 4.527 0.067 0.000 0.304 502 F C 1.854 177.607 175.800 -0.080 0.000 1.133 502 F CA -0.709 57.242 58.000 -0.082 0.000 1.380 502 F CB -0.761 38.196 39.000 -0.072 0.000 1.079 502 F HN 0.262 nan 8.300 nan 0.000 0.550 503 G N -0.025 108.806 108.800 0.052 0.000 2.141 503 G HA2 -0.111 3.892 3.960 0.071 0.000 0.242 503 G HA3 -0.111 3.892 3.960 0.071 0.000 0.242 503 G C 0.484 175.385 174.900 0.002 0.000 0.982 503 G CA -0.150 44.962 45.100 0.021 0.000 0.662 503 G HN 0.652 nan 8.290 nan 0.000 0.527 504 A N -0.425 122.361 122.820 -0.056 0.000 2.511 504 A HA 0.647 5.010 4.320 0.071 0.000 0.242 504 A C 1.150 178.805 177.584 0.118 0.000 1.069 504 A CA 1.383 53.390 52.037 -0.050 0.000 0.763 504 A CB 0.323 19.151 19.000 -0.287 0.000 1.001 504 A HN 0.497 nan 8.150 nan 0.000 0.498 505 K N 0.275 120.794 120.400 0.198 0.000 2.387 505 K HA 0.097 4.460 4.320 0.071 0.000 0.197 505 K C -0.450 176.266 176.600 0.194 0.000 1.127 505 K CA 0.350 56.758 56.287 0.201 0.000 0.950 505 K CB 0.516 33.065 32.500 0.083 0.000 1.017 505 K HN 0.683 nan 8.250 nan 0.000 0.519 506 D N 0.674 121.191 120.400 0.196 0.000 2.461 506 D HA 0.199 4.881 4.640 0.071 0.000 0.240 506 D C -1.415 174.979 176.300 0.157 0.000 1.094 506 D CA -0.497 53.549 54.000 0.077 0.000 0.868 506 D CB 0.391 41.211 40.800 0.032 0.000 1.062 506 D HN 0.085 nan 8.370 nan 0.000 0.530 507 Y N -0.309 119.959 120.300 -0.053 0.000 2.741 507 Y HA 0.585 5.179 4.550 0.073 0.000 0.339 507 Y C -1.489 174.363 175.900 -0.079 0.000 1.226 507 Y CA -1.132 56.926 58.100 -0.070 0.000 1.072 507 Y CB 0.818 39.242 38.460 -0.061 0.000 1.331 507 Y HN 0.054 nan 8.280 nan 0.000 0.453 508 E N 0.750 120.956 120.200 0.011 0.000 2.317 508 E HA 0.626 5.019 4.350 0.071 0.000 0.270 508 E C -1.392 175.188 176.600 -0.032 0.000 0.885 508 E CA -1.241 55.086 56.400 -0.122 0.000 0.760 508 E CB 2.751 32.416 29.700 -0.057 0.000 1.227 508 E HN 0.747 nan 8.360 nan 0.000 0.434 509 T N -0.832 113.593 114.554 -0.214 0.000 2.893 509 T HA 0.568 4.961 4.350 0.071 0.000 0.291 509 T C -0.619 173.787 174.700 -0.491 0.000 1.028 509 T CA -0.901 61.094 62.100 -0.175 0.000 0.995 509 T CB 1.443 70.315 68.868 0.006 0.000 1.051 509 T HN 0.394 nan 8.240 nan 0.000 0.470 510 H N 0.645 119.713 119.070 -0.003 0.000 3.012 510 H HA 0.577 5.175 4.556 0.071 0.000 0.367 510 H C -0.843 174.469 175.328 -0.025 0.000 1.211 510 H CA -0.788 55.239 56.048 -0.035 0.000 1.139 510 H CB 2.618 32.324 29.762 -0.094 0.000 1.838 510 H HN 0.689 nan 8.280 nan 0.000 0.550 511 R N 1.551 122.118 120.500 0.112 0.000 2.534 511 R HA 0.534 4.917 4.340 0.071 0.000 0.301 511 R C -1.293 175.049 176.300 0.069 0.000 0.961 511 R CA -0.818 55.332 56.100 0.083 0.000 0.871 511 R CB 1.409 31.748 30.300 0.066 0.000 1.170 511 R HN 0.424 nan 8.270 nan 0.000 0.446 512 V N 0.890 120.858 119.914 0.091 0.000 2.656 512 V HA 0.869 5.031 4.120 0.071 0.000 0.307 512 V C -0.246 175.915 176.094 0.112 0.000 1.051 512 V CA -0.140 62.223 62.300 0.105 0.000 0.893 512 V CB 1.601 33.523 31.823 0.165 0.000 0.999 512 V HN 0.918 nan 8.190 nan 0.000 0.426 513 A N 2.997 125.857 122.820 0.067 0.000 2.548 513 A HA 0.634 4.997 4.320 0.071 0.000 0.236 513 A C 0.868 178.438 177.584 -0.023 0.000 1.246 513 A CA 0.701 52.755 52.037 0.029 0.000 0.993 513 A CB 0.190 19.199 19.000 0.015 0.000 1.209 513 A HN 1.423 nan 8.150 nan 0.000 0.570 514 T N -4.792 109.746 114.554 -0.027 0.000 2.901 514 T HA 0.455 4.848 4.350 0.071 0.000 0.293 514 T C 0.777 175.390 174.700 -0.146 0.000 1.084 514 T CA 0.457 62.489 62.100 -0.112 0.000 1.008 514 T CB 1.256 70.070 68.868 -0.090 0.000 1.170 514 T HN -0.132 nan 8.240 nan 0.000 0.509 515 T N 1.149 115.484 114.554 -0.364 0.000 2.746 515 T HA 0.037 4.430 4.350 0.071 0.000 0.267 515 T C 2.236 176.905 174.700 -0.053 0.000 1.039 515 T CA 1.877 63.658 62.100 -0.530 0.000 1.142 515 T CB -0.956 67.385 68.868 -0.878 0.000 0.866 515 T HN 0.870 nan 8.240 nan 0.000 0.444 516 G N 1.156 109.927 108.800 -0.048 0.000 2.418 516 G HA2 -0.200 3.803 3.960 0.071 0.000 0.217 516 G HA3 -0.200 3.803 3.960 0.071 0.000 0.217 516 G C 1.457 176.387 174.900 0.050 0.000 1.158 516 G CA 0.760 45.875 45.100 0.025 0.000 0.771 516 G HN 0.505 nan 8.290 nan 0.000 0.545 517 E N -0.770 119.452 120.200 0.037 0.000 2.072 517 E HA -0.098 4.295 4.350 0.071 0.000 0.191 517 E C 2.000 178.630 176.600 0.050 0.000 0.985 517 E CA 0.572 56.989 56.400 0.027 0.000 0.801 517 E CB -0.228 29.486 29.700 0.023 0.000 0.750 517 E HN 0.592 nan 8.360 nan 0.000 0.452 518 W N 2.307 123.589 121.300 -0.030 0.000 2.333 518 W HA -0.230 4.472 4.660 0.070 0.000 0.316 518 W C 1.171 177.703 176.519 0.021 0.000 1.215 518 W CA 1.722 59.082 57.345 0.025 0.000 1.278 518 W CB -0.261 29.309 29.460 0.183 0.000 1.154 518 W HN 0.068 nan 8.180 nan 0.000 0.486 519 D N 0.127 120.737 120.400 0.349 0.000 2.117 519 D HA -0.199 4.484 4.640 0.071 0.000 0.197 519 D C 2.040 178.348 176.300 0.014 0.000 0.987 519 D CA 1.872 56.005 54.000 0.222 0.000 0.829 519 D CB -0.472 40.498 40.800 0.282 0.000 0.961 519 D HN 0.187 nan 8.370 nan 0.000 0.460 520 K N 0.093 120.485 120.400 -0.013 0.000 2.063 520 K HA -0.163 4.200 4.320 0.071 0.000 0.208 520 K C 2.069 178.555 176.600 -0.189 0.000 1.048 520 K CA 0.818 57.063 56.287 -0.069 0.000 0.928 520 K CB -0.156 32.313 32.500 -0.051 0.000 0.713 520 K HN 0.020 nan 8.250 nan 0.000 0.442 521 L N 0.820 121.834 121.223 -0.348 0.000 2.023 521 L HA -0.107 4.276 4.340 0.071 0.000 0.205 521 L C 2.311 178.682 176.870 -0.832 0.000 1.073 521 L CA 2.441 56.872 54.840 -0.682 0.000 0.745 521 L CB -0.871 40.649 42.059 -0.898 0.000 0.900 521 L HN 0.422 nan 8.230 nan 0.000 0.435 522 T N -3.816 110.302 114.554 -0.727 0.000 3.023 522 T HA -0.119 4.274 4.350 0.071 0.000 0.266 522 T C 1.661 176.373 174.700 0.019 0.000 1.093 522 T CA 1.056 62.849 62.100 -0.511 0.000 1.129 522 T CB -0.330 68.088 68.868 -0.750 0.000 0.899 522 T HN 0.507 nan 8.240 nan 0.000 0.491 523 Q N 0.880 120.672 119.800 -0.013 0.000 2.424 523 Q HA 0.149 4.532 4.340 0.071 0.000 0.204 523 Q C 0.231 176.290 176.000 0.098 0.000 0.933 523 Q CA 0.001 55.857 55.803 0.089 0.000 0.929 523 Q CB 0.040 28.819 28.738 0.069 0.000 1.037 523 Q HN 0.618 nan 8.270 nan 0.000 0.511 524 D N 0.871 121.312 120.400 0.068 0.000 2.425 524 D HA -0.054 4.629 4.640 0.071 0.000 0.247 524 D C 0.930 177.334 176.300 0.173 0.000 1.147 524 D CA 0.269 54.325 54.000 0.092 0.000 0.879 524 D CB 0.899 41.725 40.800 0.043 0.000 1.179 524 D HN -0.100 nan 8.370 nan 0.000 0.456 525 K N 2.025 122.500 120.400 0.124 0.000 2.026 525 K HA -0.204 4.158 4.320 0.071 0.000 0.208 525 K C 1.931 178.614 176.600 0.138 0.000 1.048 525 K CA 1.638 57.996 56.287 0.119 0.000 0.929 525 K CB -0.140 32.407 32.500 0.078 0.000 0.713 525 K HN 0.549 nan 8.250 nan 0.000 0.439 526 S N 0.187 115.966 115.700 0.132 0.000 2.370 526 S HA -0.209 4.304 4.470 0.071 0.000 0.226 526 S C 1.947 176.657 174.600 0.183 0.000 1.033 526 S CA 1.128 59.405 58.200 0.128 0.000 1.011 526 S CB -0.795 62.468 63.200 0.106 0.000 0.852 526 S HN 0.439 nan 8.310 nan 0.000 0.457 527 F N 3.327 123.333 119.950 0.093 0.000 2.161 527 F HA -0.013 4.557 4.527 0.070 0.000 0.300 527 F C 2.087 178.079 175.800 0.319 0.000 1.089 527 F CA 1.567 59.656 58.000 0.148 0.000 1.282 527 F CB -0.537 38.487 39.000 0.040 0.000 1.010 527 F HN 0.237 nan 8.300 nan 0.000 0.485 528 N N 0.128 119.012 118.700 0.307 0.000 2.515 528 N HA -0.114 4.669 4.740 0.071 0.000 0.185 528 N C -0.224 175.362 175.510 0.127 0.000 1.109 528 N CA 0.523 53.705 53.050 0.219 0.000 0.903 528 N CB -0.333 38.263 38.487 0.181 0.000 0.969 528 N HN 0.308 nan 8.380 nan 0.000 0.450 529 D N 1.202 121.670 120.400 0.114 0.000 2.225 529 D HA 0.018 4.700 4.640 0.071 0.000 0.248 529 D C 0.048 176.384 176.300 0.060 0.000 1.096 529 D CA -0.567 53.477 54.000 0.072 0.000 0.863 529 D CB 0.473 41.301 40.800 0.046 0.000 1.156 529 D HN 0.080 nan 8.370 nan 0.000 0.450 530 N N 2.240 120.974 118.700 0.057 0.000 3.254 530 N HA -0.050 4.732 4.740 0.071 0.000 0.308 530 N C 0.258 175.732 175.510 -0.059 0.000 1.281 530 N CA -0.214 52.828 53.050 -0.012 0.000 1.212 530 N CB 0.025 38.545 38.487 0.056 0.000 1.478 530 N HN 0.241 nan 8.380 nan 0.000 0.548 531 S N -0.451 115.204 115.700 -0.074 0.000 2.478 531 S HA 0.000 4.513 4.470 0.071 0.000 0.222 531 S C 0.572 175.133 174.600 -0.065 0.000 1.008 531 S CA 0.114 58.284 58.200 -0.050 0.000 0.928 531 S CB -0.088 63.094 63.200 -0.030 0.000 0.781 531 S HN 0.703 nan 8.310 nan 0.000 0.518 532 K N -0.280 120.051 120.400 -0.116 0.000 2.607 532 K HA 0.483 4.846 4.320 0.071 0.000 0.287 532 K C -1.292 175.209 176.600 -0.165 0.000 0.996 532 K CA -0.987 55.243 56.287 -0.096 0.000 0.876 532 K CB 0.848 33.316 32.500 -0.054 0.000 1.496 532 K HN 0.106 nan 8.250 nan 0.000 0.415 533 I N 1.501 122.011 120.570 -0.100 0.000 2.752 533 I HA 0.060 4.273 4.170 0.071 0.000 0.287 533 I C -0.584 175.470 176.117 -0.105 0.000 1.188 533 I CA 0.229 61.458 61.300 -0.119 0.000 1.427 533 I CB 0.311 38.284 38.000 -0.044 0.000 1.365 533 I HN 0.542 nan 8.210 nan 0.000 0.585 534 R N 7.602 127.991 120.500 -0.184 0.000 2.673 534 R HA 0.537 4.920 4.340 0.071 0.000 0.281 534 R C -1.183 175.062 176.300 -0.092 0.000 0.991 534 R CA -0.886 55.145 56.100 -0.115 0.000 0.896 534 R CB 2.231 32.408 30.300 -0.204 0.000 1.201 534 R HN 0.610 nan 8.270 nan 0.000 0.457 535 M N 3.290 122.875 119.600 -0.025 0.000 2.311 535 M HA 0.496 5.018 4.480 0.071 0.000 0.325 535 M C -1.625 174.647 176.300 -0.046 0.000 1.061 535 M CA -0.833 54.435 55.300 -0.054 0.000 0.957 535 M CB 1.432 34.026 32.600 -0.009 0.000 1.646 535 M HN 0.546 nan 8.290 nan 0.000 0.434 536 I N 3.724 124.198 120.570 -0.160 0.000 2.411 536 I HA 0.301 4.514 4.170 0.071 0.000 0.284 536 I C -0.433 175.668 176.117 -0.028 0.000 1.012 536 I CA -0.243 60.977 61.300 -0.133 0.000 1.119 536 I CB 1.787 39.510 38.000 -0.462 0.000 1.261 536 I HN 0.630 nan 8.210 nan 0.000 0.448 537 E N 5.967 126.197 120.200 0.050 0.000 2.152 537 E HA 0.406 4.798 4.350 0.071 0.000 0.285 537 E C -1.204 175.474 176.600 0.130 0.000 1.043 537 E CA -0.441 56.012 56.400 0.089 0.000 0.839 537 E CB 0.940 30.716 29.700 0.128 0.000 1.069 537 E HN 0.411 nan 8.360 nan 0.000 0.399 538 V N 6.338 126.351 119.914 0.166 0.000 2.350 538 V HA 0.219 4.382 4.120 0.071 0.000 0.276 538 V C 0.102 176.280 176.094 0.141 0.000 1.028 538 V CA -0.736 61.691 62.300 0.211 0.000 0.860 538 V CB 1.177 33.193 31.823 0.321 0.000 0.990 538 V HN 0.756 nan 8.190 nan 0.000 0.453 539 M N 6.818 126.484 119.600 0.110 0.000 2.120 539 M HA 0.550 5.072 4.480 0.071 0.000 0.354 539 M C -0.698 175.627 176.300 0.042 0.000 1.287 539 M CA 0.051 55.393 55.300 0.069 0.000 1.103 539 M CB 0.469 33.100 32.600 0.052 0.000 1.623 539 M HN 0.429 nan 8.290 nan 0.000 0.471 540 L N 4.528 125.770 121.223 0.032 0.000 2.371 540 L HA 0.619 5.001 4.340 0.071 0.000 0.262 540 L C -2.225 174.643 176.870 -0.002 0.000 1.006 540 L CA -1.962 52.885 54.840 0.012 0.000 0.818 540 L CB 2.655 44.730 42.059 0.027 0.000 1.354 540 L HN 0.411 nan 8.230 nan 0.000 0.415 541 P HA 0.077 nan 4.420 nan 0.000 0.272 541 P C 0.788 178.051 177.300 -0.062 0.000 1.223 541 P CA -0.429 62.661 63.100 -0.017 0.000 0.784 541 P CB 0.814 32.524 31.700 0.017 0.000 0.923 542 V N 1.079 120.898 119.914 -0.158 0.000 2.332 542 V HA -0.230 3.933 4.120 0.071 0.000 0.248 542 V C 1.298 177.111 176.094 -0.470 0.000 1.055 542 V CA 2.019 64.076 62.300 -0.405 0.000 1.038 542 V CB -1.032 30.365 31.823 -0.709 0.000 0.651 542 V HN 0.514 nan 8.190 nan 0.000 0.450 543 F N -0.708 119.243 119.950 0.002 0.000 2.639 543 F HA 0.349 4.919 4.527 0.071 0.000 0.302 543 F C 0.565 176.365 175.800 0.000 0.000 1.097 543 F CA -1.007 56.991 58.000 -0.003 0.000 1.294 543 F CB -0.052 38.940 39.000 -0.013 0.000 1.027 543 F HN 0.083 nan 8.300 nan 0.000 0.550 544 D N 1.412 121.881 120.400 0.116 0.000 2.256 544 D HA 0.609 5.291 4.640 0.071 0.000 0.250 544 D C -0.455 175.897 176.300 0.086 0.000 1.093 544 D CA 0.144 54.198 54.000 0.090 0.000 0.882 544 D CB 1.154 41.991 40.800 0.062 0.000 1.185 544 D HN 0.192 nan 8.370 nan 0.000 0.437 545 A N 3.505 126.375 122.820 0.084 0.000 2.608 545 A HA 0.603 4.965 4.320 0.071 0.000 0.292 545 A C -2.794 174.836 177.584 0.078 0.000 1.066 545 A CA -1.313 50.772 52.037 0.079 0.000 0.676 545 A CB 0.993 20.001 19.000 0.014 0.000 1.277 545 A HN 0.460 nan 8.150 nan 0.000 0.413 546 P HA 0.182 nan 4.420 nan 0.000 0.266 546 P C 0.495 177.793 177.300 -0.003 0.000 1.195 546 P CA 0.122 63.260 63.100 0.063 0.000 0.768 546 P CB 0.721 32.432 31.700 0.017 0.000 0.838 547 Q N 3.592 123.395 119.800 0.005 0.000 2.135 547 Q HA -0.230 4.153 4.340 0.071 0.000 0.204 547 Q C 1.603 177.577 176.000 -0.043 0.000 0.981 547 Q CA 2.103 57.896 55.803 -0.017 0.000 0.856 547 Q CB -0.706 28.030 28.738 -0.003 0.000 0.902 547 Q HN 0.488 nan 8.270 nan 0.000 0.425 548 N N -0.162 118.519 118.700 -0.031 0.000 2.223 548 N HA -0.177 4.606 4.740 0.071 0.000 0.185 548 N C 1.650 177.098 175.510 -0.104 0.000 1.016 548 N CA 1.293 54.330 53.050 -0.022 0.000 0.863 548 N CB -0.559 37.949 38.487 0.036 0.000 0.983 548 N HN 0.338 nan 8.380 nan 0.000 0.429 549 L N 1.256 122.335 121.223 -0.240 0.000 2.072 549 L HA 0.037 4.419 4.340 0.071 0.000 0.205 549 L C 2.271 178.902 176.870 -0.399 0.000 1.079 549 L CA 0.904 55.351 54.840 -0.656 0.000 0.752 549 L CB -0.655 40.952 42.059 -0.754 0.000 0.906 549 L HN -0.071 nan 8.230 nan 0.000 0.436 550 V N 0.125 119.912 119.914 -0.212 0.000 2.282 550 V HA -0.289 3.874 4.120 0.071 0.000 0.249 550 V C 2.682 178.704 176.094 -0.121 0.000 1.057 550 V CA 2.019 64.240 62.300 -0.132 0.000 1.032 550 V CB -0.680 31.101 31.823 -0.070 0.000 0.645 550 V HN 0.473 nan 8.190 nan 0.000 0.447 551 E N -0.389 119.745 120.200 -0.110 0.000 2.046 551 E HA -0.210 4.183 4.350 0.071 0.000 0.190 551 E C 2.180 178.727 176.600 -0.089 0.000 0.982 551 E CA 1.203 57.556 56.400 -0.078 0.000 0.800 551 E CB -0.420 29.247 29.700 -0.055 0.000 0.756 551 E HN 0.613 nan 8.360 nan 0.000 0.449 552 Q N 1.190 120.908 119.800 -0.136 0.000 2.096 552 Q HA -0.105 4.277 4.340 0.071 0.000 0.204 552 Q C 1.981 177.906 176.000 -0.124 0.000 0.982 552 Q CA 2.067 57.795 55.803 -0.125 0.000 0.850 552 Q CB -0.513 28.111 28.738 -0.189 0.000 0.901 552 Q HN 0.224 nan 8.270 nan 0.000 0.422 553 A N 0.439 123.138 122.820 -0.202 0.000 1.908 553 A HA -0.249 4.113 4.320 0.071 0.000 0.218 553 A C 1.989 179.551 177.584 -0.036 0.000 1.181 553 A CA 1.916 53.877 52.037 -0.127 0.000 0.627 553 A CB -0.500 18.413 19.000 -0.145 0.000 0.818 553 A HN 0.445 nan 8.150 nan 0.000 0.445 554 K N -0.458 119.919 120.400 -0.039 0.000 2.057 554 K HA -0.010 4.353 4.320 0.071 0.000 0.206 554 K C 1.843 178.447 176.600 0.008 0.000 1.050 554 K CA 1.337 57.618 56.287 -0.009 0.000 0.935 554 K CB -0.372 32.117 32.500 -0.017 0.000 0.715 554 K HN 0.467 nan 8.250 nan 0.000 0.439 555 L N 0.517 121.742 121.223 0.004 0.000 2.056 555 L HA -0.167 4.216 4.340 0.071 0.000 0.207 555 L C 2.414 179.309 176.870 0.043 0.000 1.078 555 L CA 1.213 56.065 54.840 0.019 0.000 0.749 555 L CB -0.639 41.425 42.059 0.008 0.000 0.901 555 L HN 0.193 nan 8.230 nan 0.000 0.433 556 T N -0.211 114.381 114.554 0.062 0.000 2.777 556 T HA -0.124 4.269 4.350 0.071 0.000 0.266 556 T C 2.036 176.774 174.700 0.064 0.000 1.040 556 T CA 1.254 63.411 62.100 0.094 0.000 1.141 556 T CB -0.185 68.791 68.868 0.180 0.000 0.868 556 T HN 0.427 nan 8.240 nan 0.000 0.444 557 A N 1.538 124.392 122.820 0.056 0.000 1.883 557 A HA 0.068 4.431 4.320 0.071 0.000 0.217 557 A C 2.632 180.240 177.584 0.040 0.000 1.186 557 A CA 2.006 54.075 52.037 0.055 0.000 0.624 557 A CB -1.161 17.886 19.000 0.079 0.000 0.822 557 A HN 0.509 nan 8.150 nan 0.000 0.444 558 A N -1.170 121.673 122.820 0.038 0.000 1.902 558 A HA -0.086 4.276 4.320 0.071 0.000 0.217 558 A C 2.304 179.906 177.584 0.030 0.000 1.181 558 A CA 2.311 54.367 52.037 0.032 0.000 0.623 558 A CB -1.332 17.686 19.000 0.029 0.000 0.818 558 A HN 0.438 nan 8.150 nan 0.000 0.443 559 T N 0.932 115.509 114.554 0.039 0.000 2.720 559 T HA -0.148 4.245 4.350 0.071 0.000 0.268 559 T C 1.769 176.483 174.700 0.024 0.000 1.037 559 T CA 1.653 63.779 62.100 0.043 0.000 1.144 559 T CB -0.410 68.497 68.868 0.065 0.000 0.864 559 T HN 0.529 nan 8.240 nan 0.000 0.444 560 N N 1.323 120.032 118.700 0.014 0.000 2.270 560 N HA 0.082 4.864 4.740 0.071 0.000 0.181 560 N C 1.822 177.321 175.510 -0.017 0.000 1.016 560 N CA 1.014 54.060 53.050 -0.008 0.000 0.870 560 N CB -0.362 38.112 38.487 -0.021 0.000 0.979 560 N HN 0.428 nan 8.380 nan 0.000 0.431 561 A N 0.460 123.275 122.820 -0.009 0.000 2.218 561 A HA 0.012 4.375 4.320 0.071 0.000 0.209 561 A C 1.066 178.650 177.584 -0.001 0.000 1.168 561 A CA -0.057 51.974 52.037 -0.010 0.000 0.804 561 A CB -0.109 18.892 19.000 0.001 0.000 0.834 561 A HN 0.106 nan 8.150 nan 0.000 0.482 562 K N 1.317 121.719 120.400 0.003 0.000 2.412 562 K HA 0.108 4.470 4.320 0.071 0.000 0.281 562 K C -0.153 176.446 176.600 -0.000 0.000 1.027 562 K CA -0.014 56.276 56.287 0.005 0.000 0.989 562 K CB 0.289 32.795 32.500 0.010 0.000 0.935 562 K HN 0.314 nan 8.250 nan 0.000 0.475 563 Q N 0.000 119.800 119.800 0.000 0.000 2.315 563 Q HA 0.000 4.383 4.340 0.071 0.000 0.214 563 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 563 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 563 Q HN 0.000 nan 8.270 nan 0.000 0.481