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 3ecs_1_F DATA FIRST_RESID 2 DATA SEQUENCE DDKELIEYFK SQXKEDPDXA SAVAAIRTLL EFLKRDKGET IQGLRANLTS DATA SEQUENCE AIETLCGVDS SVAVSSGGEL FLRFISXXXX XXXXXXKCKK IXIERGELFL DATA SEQUENCE RRISLSRNKI ADLCHTFIKD GATILTHAYS RVVLRVLEAA VAAKKRFSVY DATA SEQUENCE VTESQPDLSG KKXAKALCHL NVPVTVVLDA AVGYIXEKAD LVIVGAEGVV DATA SEQUENCE ENGGIINKIG TNQXAVCAKA QNKPFYVVAE SFKFVRLFPL NQQDVPDKFK DATA SEQUENCE YKAXXXXXXX XXXXLKEEHP WVDYTAPSLI TLLFTDLGVL TPSAVSDELI DATA SEQUENCE KLYLAAA 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.383 176.300 0.138 0.000 2.045 2 D CA 0.000 54.068 54.000 0.113 0.000 0.868 2 D CB 0.000 40.837 40.800 0.061 0.000 0.688 3 D N 0.497 120.963 120.400 0.111 0.000 2.149 3 D HA -0.189 4.451 4.640 -0.000 0.000 0.194 3 D C 1.656 178.001 176.300 0.074 0.000 1.001 3 D CA 1.595 55.641 54.000 0.077 0.000 0.849 3 D CB 0.151 40.978 40.800 0.045 0.000 0.939 3 D HN 0.371 nan 8.370 nan 0.000 0.449 4 K N 0.597 121.037 120.400 0.067 0.000 1.991 4 K HA -0.191 4.129 4.320 -0.000 0.000 0.212 4 K C 2.240 178.893 176.600 0.088 0.000 1.049 4 K CA 1.224 57.550 56.287 0.065 0.000 0.932 4 K CB -0.170 32.361 32.500 0.052 0.000 0.717 4 K HN 0.049 nan 8.250 nan 0.000 0.441 5 E N 1.061 121.319 120.200 0.096 0.000 2.049 5 E HA -0.184 4.166 4.350 -0.000 0.000 0.198 5 E C 2.004 178.709 176.600 0.175 0.000 1.007 5 E CA 1.202 57.676 56.400 0.124 0.000 0.809 5 E CB -0.218 29.543 29.700 0.102 0.000 0.749 5 E HN 0.162 nan 8.360 nan 0.000 0.450 6 L N 0.362 121.684 121.223 0.164 0.000 1.951 6 L HA -0.286 4.054 4.340 -0.000 0.000 0.222 6 L C 2.441 179.440 176.870 0.215 0.000 1.078 6 L CA 1.580 56.521 54.840 0.169 0.000 0.778 6 L CB -0.650 41.465 42.059 0.093 0.000 0.893 6 L HN 0.238 nan 8.230 nan 0.000 0.436 7 I N -0.687 119.976 120.570 0.155 0.000 2.315 7 I HA -0.340 3.830 4.170 -0.000 0.000 0.251 7 I C 2.533 178.775 176.117 0.209 0.000 1.125 7 I CA 1.461 62.871 61.300 0.182 0.000 1.392 7 I CB -0.398 37.669 38.000 0.111 0.000 1.065 7 I HN 0.428 nan 8.210 nan 0.000 0.424 8 E N 0.337 120.640 120.200 0.171 0.000 2.028 8 E HA -0.238 4.112 4.350 -0.000 0.000 0.190 8 E C 2.236 178.924 176.600 0.146 0.000 0.984 8 E CA 0.971 57.447 56.400 0.127 0.000 0.800 8 E CB -0.176 29.585 29.700 0.102 0.000 0.758 8 E HN 0.444 nan 8.360 nan 0.000 0.448 9 Y N 0.255 120.603 120.300 0.080 0.000 2.081 9 Y HA -0.340 4.210 4.550 -0.000 0.000 0.280 9 Y C 2.100 178.045 175.900 0.076 0.000 1.163 9 Y CA 2.192 60.335 58.100 0.071 0.000 1.135 9 Y CB -0.441 38.075 38.460 0.093 0.000 0.970 9 Y HN 0.177 nan 8.280 nan 0.000 0.498 10 F N 1.241 121.363 119.950 0.287 0.000 2.091 10 F HA -0.253 4.274 4.527 -0.000 0.000 0.299 10 F C 2.191 178.013 175.800 0.037 0.000 1.103 10 F CA 2.247 60.341 58.000 0.157 0.000 1.228 10 F CB -0.568 38.490 39.000 0.096 0.000 0.984 10 F HN -0.045 nan 8.300 nan 0.000 0.477 11 K N -0.223 120.107 120.400 -0.117 0.000 2.211 11 K HA -0.113 4.207 4.320 -0.000 0.000 0.203 11 K C 2.137 178.599 176.600 -0.229 0.000 1.050 11 K CA 1.381 57.527 56.287 -0.234 0.000 0.945 11 K CB -0.295 32.181 32.500 -0.042 0.000 0.732 11 K HN 0.425 nan 8.250 nan 0.000 0.451 12 S N 0.091 115.677 115.700 -0.189 0.000 2.558 12 S HA 0.039 4.509 4.470 -0.000 0.000 0.217 12 S C 0.903 175.350 174.600 -0.254 0.000 0.975 12 S CA -0.132 57.949 58.200 -0.199 0.000 0.912 12 S CB 0.152 63.245 63.200 -0.178 0.000 0.776 12 S HN 0.066 nan 8.310 nan 0.000 0.526 16 E N 1.375 121.507 120.200 -0.113 0.000 2.492 16 E HA -0.101 4.249 4.350 -0.000 0.000 0.204 16 E C -0.753 175.802 176.600 -0.074 0.000 1.073 16 E CA 1.301 57.647 56.400 -0.090 0.000 0.887 16 E CB -0.048 29.593 29.700 -0.100 0.000 0.813 16 E HN 0.293 nan 8.360 nan 0.000 0.562 17 D N -1.245 119.107 120.400 -0.081 0.000 2.266 17 D HA 0.044 4.684 4.640 -0.000 0.000 0.218 17 D C -2.002 174.259 176.300 -0.065 0.000 1.311 17 D CA -0.804 53.160 54.000 -0.060 0.000 0.918 17 D CB 0.908 41.678 40.800 -0.050 0.000 1.530 17 D HN -0.220 nan 8.370 nan 0.000 0.514 18 P HA 0.006 nan 4.420 nan 0.000 0.223 18 P C 0.358 177.637 177.300 -0.036 0.000 1.151 18 P CA 0.386 63.449 63.100 -0.062 0.000 0.787 18 P CB 0.530 32.192 31.700 -0.064 0.000 0.788 22 S N 0.676 116.451 115.700 0.125 0.000 2.368 22 S HA -0.089 4.381 4.470 -0.000 0.000 0.225 22 S C 2.248 176.961 174.600 0.188 0.000 1.030 22 S CA 2.038 60.345 58.200 0.178 0.000 0.999 22 S CB -0.310 63.018 63.200 0.213 0.000 0.844 22 S HN 1.570 nan 8.310 nan 0.000 0.459 23 A N 1.006 123.869 122.820 0.071 0.000 1.969 23 A HA -0.008 4.312 4.320 -0.000 0.000 0.218 23 A C 2.311 179.740 177.584 -0.258 0.000 1.169 23 A CA 1.280 53.243 52.037 -0.123 0.000 0.635 23 A CB -0.722 18.105 19.000 -0.289 0.000 0.810 23 A HN 0.352 nan 8.150 nan 0.000 0.445 24 V N -0.320 119.434 119.914 -0.266 0.000 2.379 24 V HA -0.183 3.937 4.120 -0.000 0.000 0.245 24 V C 3.022 179.094 176.094 -0.036 0.000 1.044 24 V CA 1.733 63.916 62.300 -0.194 0.000 1.036 24 V CB -1.083 30.672 31.823 -0.113 0.000 0.664 24 V HN 0.593 nan 8.190 nan 0.000 0.453 25 A N 0.022 122.867 122.820 0.041 0.000 1.933 25 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 25 A C 2.379 180.166 177.584 0.339 0.000 1.175 25 A CA 1.999 54.091 52.037 0.091 0.000 0.628 25 A CB -0.633 18.299 19.000 -0.113 0.000 0.814 25 A HN 0.552 nan 8.150 nan 0.000 0.444 26 A N -0.283 122.797 122.820 0.432 0.000 1.929 26 A HA 0.037 4.357 4.320 -0.000 0.000 0.216 26 A C 2.074 179.615 177.584 -0.071 0.000 1.176 26 A CA 1.313 53.465 52.037 0.190 0.000 0.628 26 A CB -0.488 18.456 19.000 -0.093 0.000 0.816 26 A HN 0.475 nan 8.150 nan 0.000 0.444 27 I N -0.975 119.507 120.570 -0.146 0.000 2.353 27 I HA -0.214 3.956 4.170 -0.000 0.000 0.248 27 I C 2.707 178.605 176.117 -0.365 0.000 1.119 27 I CA 1.024 62.097 61.300 -0.377 0.000 1.417 27 I CB -0.259 37.587 38.000 -0.258 0.000 1.078 27 I HN 0.261 nan 8.210 nan 0.000 0.421 28 R N 0.428 120.866 120.500 -0.103 0.000 2.081 28 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 28 R C 2.453 178.760 176.300 0.012 0.000 1.131 28 R CA 2.084 58.185 56.100 0.002 0.000 0.960 28 R CB -0.732 29.639 30.300 0.120 0.000 0.856 28 R HN 0.496 nan 8.270 nan 0.000 0.436 29 T N -0.521 114.082 114.554 0.081 0.000 2.833 29 T HA -0.083 4.267 4.350 -0.000 0.000 0.269 29 T C 1.880 176.460 174.700 -0.200 0.000 1.054 29 T CA 1.005 63.063 62.100 -0.070 0.000 1.135 29 T CB -0.256 68.721 68.868 0.181 0.000 0.869 29 T HN 0.137 nan 8.240 nan 0.000 0.466 30 L N -0.156 120.914 121.223 -0.255 0.000 2.156 30 L HA 0.171 4.511 4.340 -0.000 0.000 0.208 30 L C 2.804 179.612 176.870 -0.103 0.000 1.095 30 L CA 0.769 55.461 54.840 -0.247 0.000 0.770 30 L CB -0.582 41.170 42.059 -0.511 0.000 0.914 30 L HN 0.252 nan 8.230 nan 0.000 0.439 31 L N -0.085 121.021 121.223 -0.194 0.000 2.093 31 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 31 L C 2.603 179.480 176.870 0.011 0.000 1.085 31 L CA 1.234 56.085 54.840 0.019 0.000 0.755 31 L CB 0.006 42.085 42.059 0.033 0.000 0.904 31 L HN 0.291 nan 8.230 nan 0.000 0.435 32 E N 0.033 120.164 120.200 -0.115 0.000 2.016 32 E HA -0.284 4.066 4.350 -0.000 0.000 0.190 32 E C 1.956 178.477 176.600 -0.131 0.000 0.985 32 E CA 1.507 57.792 56.400 -0.190 0.000 0.802 32 E CB -0.518 28.810 29.700 -0.620 0.000 0.762 32 E HN 0.330 nan 8.360 nan 0.000 0.448 33 F N 1.105 120.891 119.950 -0.273 0.000 2.111 33 F HA -0.269 4.258 4.527 -0.000 0.000 0.300 33 F C 2.036 177.788 175.800 -0.080 0.000 1.088 33 F CA 1.906 59.807 58.000 -0.164 0.000 1.243 33 F CB -0.519 38.392 39.000 -0.148 0.000 0.996 33 F HN 0.187 nan 8.300 nan 0.000 0.483 34 L N 0.365 121.729 121.223 0.234 0.000 1.943 34 L HA -0.317 4.023 4.340 -0.000 0.000 0.215 34 L C 2.561 179.426 176.870 -0.008 0.000 1.074 34 L CA 2.170 57.113 54.840 0.171 0.000 0.759 34 L CB -0.663 41.522 42.059 0.210 0.000 0.888 34 L HN 0.126 nan 8.230 nan 0.000 0.433 35 K N -0.278 120.120 120.400 -0.003 0.000 2.032 35 K HA -0.258 4.062 4.320 -0.000 0.000 0.218 35 K C 1.778 178.324 176.600 -0.089 0.000 1.054 35 K CA 2.060 58.330 56.287 -0.030 0.000 0.941 35 K CB -0.320 32.173 32.500 -0.011 0.000 0.720 35 K HN 0.327 nan 8.250 nan 0.000 0.449 36 R N 1.061 121.472 120.500 -0.149 0.000 2.526 36 R HA -0.050 4.290 4.340 -0.000 0.000 0.223 36 R C -0.042 176.081 176.300 -0.294 0.000 1.250 36 R CA 0.356 56.341 56.100 -0.191 0.000 1.227 36 R CB -0.223 29.963 30.300 -0.191 0.000 1.109 36 R HN 0.234 nan 8.270 nan 0.000 0.499 37 D N -0.174 120.062 120.400 -0.273 0.000 2.892 37 D HA 0.044 4.684 4.640 -0.000 0.000 0.291 37 D C 1.029 177.246 176.300 -0.138 0.000 1.341 37 D CA -0.088 53.739 54.000 -0.287 0.000 0.844 37 D CB 0.426 41.038 40.800 -0.314 0.000 1.093 37 D HN -0.214 nan 8.370 nan 0.000 0.480 38 K N -0.403 119.932 120.400 -0.109 0.000 2.228 38 K HA 0.113 4.433 4.320 -0.000 0.000 0.202 38 K C 2.009 178.574 176.600 -0.057 0.000 1.051 38 K CA 1.057 57.305 56.287 -0.065 0.000 0.960 38 K CB -0.415 32.054 32.500 -0.051 0.000 0.743 38 K HN 0.243 nan 8.250 nan 0.000 0.458 39 G N 0.281 109.037 108.800 -0.073 0.000 2.499 39 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.221 39 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.221 39 G C 0.846 175.722 174.900 -0.041 0.000 1.109 39 G CA 0.620 45.687 45.100 -0.055 0.000 0.749 39 G HN 0.396 nan 8.290 nan 0.000 0.568 40 E N -1.493 118.680 120.200 -0.044 0.000 3.570 40 E HA 0.440 4.790 4.350 -0.000 0.000 0.298 40 E C 1.421 178.012 176.600 -0.016 0.000 1.489 40 E CA 0.892 57.279 56.400 -0.021 0.000 1.457 40 E CB 0.501 30.195 29.700 -0.012 0.000 1.247 40 E HN 0.002 nan 8.360 nan 0.000 0.778 41 T N -1.765 112.784 114.554 -0.007 0.000 3.853 41 T HA 0.104 4.454 4.350 -0.000 0.000 0.296 41 T C -0.700 173.996 174.700 -0.005 0.000 0.928 41 T CA 0.063 62.159 62.100 -0.008 0.000 1.190 41 T CB -0.359 68.505 68.868 -0.007 0.000 1.066 41 T HN 0.276 nan 8.240 nan 0.000 0.458 42 I N 3.835 124.404 120.570 -0.002 0.000 2.474 42 I HA 0.337 4.507 4.170 -0.000 0.000 0.287 42 I C 1.654 177.770 176.117 -0.001 0.000 1.048 42 I CA -0.494 60.805 61.300 -0.002 0.000 1.383 42 I CB 1.539 39.538 38.000 -0.001 0.000 1.412 42 I HN 0.521 nan 8.210 nan 0.000 0.531 43 Q N 4.922 124.718 119.800 -0.006 0.000 2.308 43 Q HA -0.122 4.218 4.340 -0.000 0.000 0.209 43 Q C 1.355 177.352 176.000 -0.006 0.000 0.985 43 Q CA 1.485 57.283 55.803 -0.009 0.000 0.881 43 Q CB -0.577 28.152 28.738 -0.016 0.000 0.917 43 Q HN 0.902 nan 8.270 nan 0.000 0.443 44 G N 1.589 110.387 108.800 -0.003 0.000 2.404 44 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.214 44 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.214 44 G C 1.432 176.337 174.900 0.008 0.000 1.189 44 G CA 0.260 45.359 45.100 -0.001 0.000 0.789 44 G HN 0.210 nan 8.290 nan 0.000 0.533 45 L N 0.963 122.194 121.223 0.013 0.000 2.187 45 L HA -0.012 4.328 4.340 -0.000 0.000 0.213 45 L C 2.985 179.882 176.870 0.045 0.000 1.100 45 L CA 1.167 56.023 54.840 0.025 0.000 0.765 45 L CB -0.746 41.326 42.059 0.023 0.000 0.904 45 L HN 0.236 nan 8.230 nan 0.000 0.437 46 R N -0.048 120.476 120.500 0.040 0.000 2.070 46 R HA -0.107 4.233 4.340 -0.000 0.000 0.232 46 R C 2.128 178.472 176.300 0.073 0.000 1.138 46 R CA 1.501 57.642 56.100 0.067 0.000 0.936 46 R CB -1.131 29.194 30.300 0.042 0.000 0.839 46 R HN 0.300 nan 8.270 nan 0.000 0.429 47 A N 2.086 124.925 122.820 0.032 0.000 2.024 47 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 47 A C 1.890 179.483 177.584 0.015 0.000 1.164 47 A CA 1.581 53.625 52.037 0.012 0.000 0.643 47 A CB -0.403 18.589 19.000 -0.012 0.000 0.806 47 A HN 0.345 nan 8.150 nan 0.000 0.451 48 N N -0.654 118.060 118.700 0.023 0.000 2.197 48 N HA -0.043 4.697 4.740 -0.000 0.000 0.184 48 N C 1.518 177.041 175.510 0.021 0.000 1.030 48 N CA 1.091 54.151 53.050 0.016 0.000 0.851 48 N CB -0.440 38.056 38.487 0.017 0.000 1.003 48 N HN 0.366 nan 8.380 nan 0.000 0.430 49 L N 1.551 122.810 121.223 0.059 0.000 2.275 49 L HA -0.028 4.312 4.340 -0.000 0.000 0.215 49 L C 2.242 179.114 176.870 0.004 0.000 1.119 49 L CA 1.398 56.290 54.840 0.087 0.000 0.790 49 L CB -0.871 41.310 42.059 0.203 0.000 0.919 49 L HN 0.107 nan 8.230 nan 0.000 0.443 50 T N -2.251 112.314 114.554 0.018 0.000 2.904 50 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 50 T C 1.948 176.561 174.700 -0.145 0.000 1.059 50 T CA 1.469 63.515 62.100 -0.090 0.000 1.137 50 T CB -0.010 68.886 68.868 0.048 0.000 0.879 50 T HN 0.486 nan 8.240 nan 0.000 0.467 51 S N 1.189 116.842 115.700 -0.077 0.000 2.387 51 S HA 0.117 4.587 4.470 -0.000 0.000 0.226 51 S C 2.493 177.031 174.600 -0.103 0.000 1.026 51 S CA 0.811 58.970 58.200 -0.069 0.000 0.972 51 S CB -0.505 62.676 63.200 -0.032 0.000 0.814 51 S HN 0.626 nan 8.310 nan 0.000 0.477 52 A N 2.323 125.076 122.820 -0.110 0.000 1.978 52 A HA -0.098 4.222 4.320 -0.000 0.000 0.220 52 A C 2.135 179.610 177.584 -0.180 0.000 1.170 52 A CA 1.536 53.506 52.037 -0.112 0.000 0.636 52 A CB -0.895 18.062 19.000 -0.073 0.000 0.810 52 A HN 0.697 nan 8.150 nan 0.000 0.448 53 I N -3.324 117.056 120.570 -0.317 0.000 2.584 53 I HA -0.083 4.087 4.170 -0.000 0.000 0.255 53 I C 1.772 177.722 176.117 -0.280 0.000 1.145 53 I CA 1.226 62.289 61.300 -0.394 0.000 1.462 53 I CB -0.617 36.914 38.000 -0.783 0.000 1.102 53 I HN 0.099 nan 8.210 nan 0.000 0.433 54 E N 2.082 122.148 120.200 -0.225 0.000 2.086 54 E HA -0.204 4.146 4.350 -0.000 0.000 0.200 54 E C 2.232 178.748 176.600 -0.140 0.000 1.012 54 E CA 2.324 58.626 56.400 -0.163 0.000 0.812 54 E CB -1.026 28.619 29.700 -0.091 0.000 0.743 54 E HN 0.583 nan 8.360 nan 0.000 0.453 55 T N 2.549 117.035 114.554 -0.114 0.000 2.684 55 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 55 T C 2.275 176.913 174.700 -0.103 0.000 1.036 55 T CA 1.179 63.227 62.100 -0.087 0.000 1.148 55 T CB -0.435 68.391 68.868 -0.069 0.000 0.863 55 T HN 0.067 nan 8.240 nan 0.000 0.436 56 L N 0.610 121.759 121.223 -0.124 0.000 1.971 56 L HA -0.189 4.151 4.340 -0.000 0.000 0.215 56 L C 2.973 179.754 176.870 -0.148 0.000 1.072 56 L CA 1.303 56.073 54.840 -0.116 0.000 0.758 56 L CB -1.030 40.954 42.059 -0.126 0.000 0.889 56 L HN 0.354 nan 8.230 nan 0.000 0.433 57 C N 0.346 119.510 119.300 -0.227 0.000 2.410 57 C HA -0.100 4.360 4.460 -0.000 0.000 0.281 57 C C 2.841 177.676 174.990 -0.258 0.000 1.318 57 C CA 0.609 59.408 59.018 -0.365 0.000 1.776 57 C CB -1.780 25.660 27.740 -0.500 0.000 1.942 57 C HN 0.755 nan 8.230 nan 0.000 0.508 58 G N -0.130 108.580 108.800 -0.150 0.000 2.631 58 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.221 58 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.221 58 G C 1.333 176.205 174.900 -0.046 0.000 1.095 58 G CA 1.044 46.103 45.100 -0.068 0.000 0.727 58 G HN 0.498 nan 8.290 nan 0.000 0.587 59 V N 0.718 120.591 119.914 -0.069 0.000 3.431 59 V HA 0.133 4.253 4.120 -0.000 0.000 0.303 59 V C -0.146 175.957 176.094 0.015 0.000 1.179 59 V CA 0.727 63.013 62.300 -0.025 0.000 1.284 59 V CB -0.505 31.307 31.823 -0.018 0.000 1.036 59 V HN 0.278 nan 8.190 nan 0.000 0.425 60 D N -0.927 119.485 120.400 0.020 0.000 2.381 60 D HA 0.184 4.824 4.640 -0.000 0.000 0.245 60 D C 1.067 177.436 176.300 0.115 0.000 1.297 60 D CA -0.012 54.036 54.000 0.081 0.000 0.931 60 D CB 1.511 42.368 40.800 0.094 0.000 1.334 60 D HN 0.164 nan 8.370 nan 0.000 0.535 61 S N 0.443 116.238 115.700 0.158 0.000 2.462 61 S HA -0.183 4.287 4.470 -0.000 0.000 0.251 61 S C 1.139 175.946 174.600 0.343 0.000 1.018 61 S CA 0.873 59.233 58.200 0.266 0.000 0.988 61 S CB -0.209 63.219 63.200 0.380 0.000 0.766 61 S HN 0.590 nan 8.310 nan 0.000 0.504 62 S N 0.609 116.432 115.700 0.205 0.000 2.599 62 S HA -0.003 4.467 4.470 -0.000 0.000 0.303 62 S C 1.360 175.999 174.600 0.065 0.000 1.267 62 S CA -0.257 58.023 58.200 0.132 0.000 1.055 62 S CB 0.585 63.856 63.200 0.118 0.000 0.790 62 S HN 0.129 nan 8.310 nan 0.000 0.500 63 V N 5.961 125.755 119.914 -0.199 0.000 2.307 63 V HA -0.149 3.971 4.120 -0.000 0.000 0.245 63 V C 2.740 178.789 176.094 -0.075 0.000 1.045 63 V CA 2.254 64.252 62.300 -0.503 0.000 1.024 63 V CB -1.519 29.914 31.823 -0.651 0.000 0.651 63 V HN 1.025 nan 8.190 nan 0.000 0.449 64 A N -0.194 122.658 122.820 0.053 0.000 1.986 64 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 64 A C 2.370 180.060 177.584 0.177 0.000 1.171 64 A CA 2.155 54.323 52.037 0.219 0.000 0.640 64 A CB -0.726 18.488 19.000 0.357 0.000 0.811 64 A HN 0.364 nan 8.150 nan 0.000 0.451 65 V N -0.152 119.829 119.914 0.113 0.000 2.407 65 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 65 V C 2.749 178.881 176.094 0.062 0.000 1.055 65 V CA 2.283 64.615 62.300 0.053 0.000 1.049 65 V CB -0.734 31.098 31.823 0.014 0.000 0.662 65 V HN 0.595 nan 8.190 nan 0.000 0.455 66 S N 0.791 116.564 115.700 0.122 0.000 2.335 66 S HA -0.169 4.301 4.470 -0.000 0.000 0.217 66 S C 2.256 176.957 174.600 0.169 0.000 1.032 66 S CA 1.614 59.907 58.200 0.154 0.000 0.985 66 S CB -0.449 62.905 63.200 0.257 0.000 0.896 66 S HN 0.785 nan 8.310 nan 0.000 0.445 67 S N 1.967 117.790 115.700 0.206 0.000 2.368 67 S HA -0.049 4.421 4.470 -0.000 0.000 0.225 67 S C 2.129 176.870 174.600 0.235 0.000 1.030 67 S CA 1.199 59.559 58.200 0.266 0.000 0.999 67 S CB -1.324 62.063 63.200 0.312 0.000 0.844 67 S HN 0.530 nan 8.310 nan 0.000 0.459 68 G N 1.626 110.562 108.800 0.226 0.000 2.421 68 G HA2 0.094 4.054 3.960 -0.000 0.000 0.216 68 G HA3 0.094 4.054 3.960 -0.000 0.000 0.216 68 G C 1.483 176.450 174.900 0.111 0.000 1.171 68 G CA 0.668 45.876 45.100 0.181 0.000 0.775 68 G HN 0.653 nan 8.290 nan 0.000 0.543 69 G N 0.326 109.160 108.800 0.057 0.000 2.446 69 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.217 69 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.217 69 G C 1.563 176.510 174.900 0.078 0.000 1.168 69 G CA 1.246 46.361 45.100 0.026 0.000 0.771 69 G HN 0.524 nan 8.290 nan 0.000 0.551 70 E N -0.107 120.154 120.200 0.101 0.000 2.047 70 E HA -0.043 4.307 4.350 -0.000 0.000 0.191 70 E C 2.602 179.236 176.600 0.057 0.000 0.987 70 E CA 0.514 56.980 56.400 0.109 0.000 0.799 70 E CB -0.197 29.620 29.700 0.195 0.000 0.752 70 E HN 0.433 nan 8.360 nan 0.000 0.449 71 L N 0.282 121.525 121.223 0.032 0.000 2.079 71 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 71 L C 2.434 179.206 176.870 -0.163 0.000 1.081 71 L CA 1.058 55.873 54.840 -0.042 0.000 0.752 71 L CB -0.478 41.624 42.059 0.072 0.000 0.896 71 L HN 0.243 nan 8.230 nan 0.000 0.433 72 F N 0.334 119.989 119.950 -0.491 0.000 2.046 72 F HA -0.280 4.247 4.527 -0.000 0.000 0.297 72 F C 2.296 177.849 175.800 -0.413 0.000 1.123 72 F CA 1.602 59.066 58.000 -0.894 0.000 1.199 72 F CB -0.369 38.265 39.000 -0.611 0.000 0.972 72 F HN -0.101 nan 8.300 nan 0.000 0.474 73 L N 0.630 121.723 121.223 -0.217 0.000 2.187 73 L HA -0.189 4.151 4.340 -0.000 0.000 0.213 73 L C 2.339 179.093 176.870 -0.192 0.000 1.100 73 L CA 1.695 56.413 54.840 -0.203 0.000 0.765 73 L CB -0.782 41.260 42.059 -0.028 0.000 0.904 73 L HN 0.288 nan 8.230 nan 0.000 0.437 74 R N -1.291 119.131 120.500 -0.129 0.000 2.075 74 R HA -0.157 4.183 4.340 -0.000 0.000 0.226 74 R C 1.900 178.174 176.300 -0.044 0.000 1.114 74 R CA 0.982 57.054 56.100 -0.047 0.000 0.972 74 R CB -0.304 30.011 30.300 0.024 0.000 0.869 74 R HN 0.265 nan 8.270 nan 0.000 0.437 75 F N 1.052 120.864 119.950 -0.230 0.000 2.773 75 F HA 0.100 4.627 4.527 0.000 0.000 0.299 75 F C -0.012 175.669 175.800 -0.200 0.000 1.204 75 F CA 0.654 58.563 58.000 -0.152 0.000 1.454 75 F CB 0.146 39.117 39.000 -0.048 0.000 1.117 75 F HN -0.124 nan 8.300 nan 0.000 0.590 76 I N 0.280 120.642 120.570 -0.345 0.000 2.439 76 I HA 0.149 4.319 4.170 -0.000 0.000 0.283 76 I C 0.505 176.484 176.117 -0.229 0.000 1.023 76 I CA -0.557 60.533 61.300 -0.352 0.000 1.100 76 I CB 1.201 38.976 38.000 -0.375 0.000 1.238 76 I HN -0.210 nan 8.210 nan 0.000 0.445 89 C N 3.070 122.363 119.300 -0.010 0.000 2.397 89 C HA -0.090 4.370 4.460 -0.000 0.000 0.282 89 C C 1.173 176.156 174.990 -0.011 0.000 1.252 89 C CA 0.747 59.759 59.018 -0.010 0.000 1.811 89 C CB -0.777 26.957 27.740 -0.010 0.000 2.027 89 C HN 0.226 nan 8.230 nan 0.000 0.503 90 K N 2.569 122.963 120.400 -0.011 0.000 2.284 90 K HA 0.140 4.460 4.320 -0.000 0.000 0.287 90 K C -0.204 176.388 176.600 -0.013 0.000 1.081 90 K CA 0.393 56.674 56.287 -0.010 0.000 0.910 90 K CB 0.431 32.926 32.500 -0.009 0.000 1.088 90 K HN 0.453 nan 8.250 nan 0.000 0.478 91 K N 4.584 124.976 120.400 -0.013 0.000 2.316 91 K HA 0.292 4.612 4.320 -0.000 0.000 0.251 91 K C 0.081 176.671 176.600 -0.016 0.000 0.934 91 K CA -0.779 55.497 56.287 -0.018 0.000 0.802 91 K CB 1.057 33.545 32.500 -0.021 0.000 1.171 91 K HN 0.397 nan 8.250 nan 0.000 0.426 95 E N 2.131 122.362 120.200 0.051 0.000 2.077 95 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 95 E C 1.955 178.621 176.600 0.111 0.000 0.989 95 E CA 1.252 57.692 56.400 0.067 0.000 0.800 95 E CB 0.121 29.843 29.700 0.037 0.000 0.746 95 E HN 0.416 nan 8.360 nan 0.000 0.452 96 R N -0.179 120.370 120.500 0.081 0.000 2.090 96 R HA -0.026 4.314 4.340 -0.000 0.000 0.228 96 R C 2.475 178.973 176.300 0.331 0.000 1.110 96 R CA 1.020 57.222 56.100 0.169 0.000 0.973 96 R CB -0.392 29.819 30.300 -0.149 0.000 0.869 96 R HN 0.142 nan 8.270 nan 0.000 0.440 97 G N 1.301 110.214 108.800 0.188 0.000 2.448 97 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.219 97 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.219 97 G C 1.138 176.303 174.900 0.443 0.000 1.127 97 G CA 0.427 45.722 45.100 0.325 0.000 0.766 97 G HN 0.349 nan 8.290 nan 0.000 0.552 98 E N -0.661 119.713 120.200 0.291 0.000 2.250 98 E HA 0.063 4.413 4.350 -0.000 0.000 0.192 98 E C 2.259 178.986 176.600 0.211 0.000 0.986 98 E CA -0.024 56.513 56.400 0.228 0.000 0.849 98 E CB 0.003 29.796 29.700 0.154 0.000 0.797 98 E HN 0.343 nan 8.360 nan 0.000 0.482 99 L N 0.531 121.897 121.223 0.239 0.000 2.093 99 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 99 L C 1.957 178.913 176.870 0.144 0.000 1.085 99 L CA 1.498 56.454 54.840 0.193 0.000 0.755 99 L CB -0.508 41.712 42.059 0.267 0.000 0.904 99 L HN 0.036 nan 8.230 nan 0.000 0.435 100 F N -0.440 119.562 119.950 0.086 0.000 2.102 100 F HA -0.204 4.323 4.527 0.000 0.000 0.298 100 F C 2.277 178.090 175.800 0.022 0.000 1.105 100 F CA 1.852 59.819 58.000 -0.055 0.000 1.239 100 F CB -0.280 38.773 39.000 0.089 0.000 0.991 100 F HN 0.082 nan 8.300 nan 0.000 0.474 101 L N 0.200 121.629 121.223 0.344 0.000 2.046 101 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 101 L C 2.662 179.559 176.870 0.044 0.000 1.077 101 L CA 1.635 56.591 54.840 0.194 0.000 0.747 101 L CB -0.472 41.707 42.059 0.199 0.000 0.896 101 L HN 0.170 nan 8.230 nan 0.000 0.432 102 R N -0.326 120.201 120.500 0.046 0.000 2.127 102 R HA -0.224 4.116 4.340 -0.000 0.000 0.238 102 R C 2.273 178.545 176.300 -0.047 0.000 1.134 102 R CA 1.614 57.720 56.100 0.010 0.000 0.975 102 R CB -0.042 30.275 30.300 0.028 0.000 0.865 102 R HN 0.209 nan 8.270 nan 0.000 0.447 103 R N 0.137 120.564 120.500 -0.123 0.000 2.100 103 R HA 0.083 4.423 4.340 -0.000 0.000 0.220 103 R C 2.132 178.324 176.300 -0.181 0.000 1.091 103 R CA 1.237 57.230 56.100 -0.178 0.000 0.986 103 R CB -0.146 29.989 30.300 -0.275 0.000 0.888 103 R HN 0.431 nan 8.270 nan 0.000 0.444 104 I N -1.945 118.488 120.570 -0.229 0.000 3.001 104 I HA 0.004 4.174 4.170 -0.000 0.000 0.268 104 I C 0.907 177.042 176.117 0.029 0.000 1.267 104 I CA 1.070 62.319 61.300 -0.086 0.000 1.472 104 I CB 0.115 38.063 38.000 -0.087 0.000 1.089 104 I HN -0.109 nan 8.210 nan 0.000 0.468 105 S N 1.040 116.733 115.700 -0.011 0.000 2.562 105 S HA 0.185 4.655 4.470 -0.000 0.000 0.221 105 S C 1.558 176.164 174.600 0.010 0.000 0.975 105 S CA 0.452 58.662 58.200 0.017 0.000 0.918 105 S CB 0.007 63.212 63.200 0.008 0.000 0.772 105 S HN 0.328 nan 8.310 nan 0.000 0.531 106 L N 0.622 121.839 121.223 -0.011 0.000 2.463 106 L HA 0.274 4.614 4.340 -0.000 0.000 0.219 106 L C 2.175 179.034 176.870 -0.018 0.000 1.088 106 L CA 0.676 55.505 54.840 -0.019 0.000 0.849 106 L CB -0.972 41.065 42.059 -0.036 0.000 1.012 106 L HN 0.094 nan 8.230 nan 0.000 0.468 107 S N 0.103 115.794 115.700 -0.014 0.000 2.404 107 S HA -0.337 4.133 4.470 -0.000 0.000 0.230 107 S C 2.084 176.672 174.600 -0.021 0.000 1.046 107 S CA 1.987 60.170 58.200 -0.028 0.000 1.135 107 S CB -0.379 62.810 63.200 -0.017 0.000 1.056 107 S HN 0.381 nan 8.310 nan 0.000 0.426 108 R N 1.186 121.691 120.500 0.007 0.000 2.113 108 R HA -0.181 4.159 4.340 -0.000 0.000 0.244 108 R C 1.897 178.189 176.300 -0.014 0.000 1.142 108 R CA 1.889 57.991 56.100 0.002 0.000 0.953 108 R CB -0.397 29.922 30.300 0.031 0.000 0.860 108 R HN 0.360 nan 8.270 nan 0.000 0.438 109 N N 0.506 119.197 118.700 -0.015 0.000 2.216 109 N HA -0.109 4.631 4.740 -0.000 0.000 0.183 109 N C 1.521 177.011 175.510 -0.034 0.000 1.017 109 N CA 1.077 54.109 53.050 -0.030 0.000 0.861 109 N CB -0.088 38.382 38.487 -0.028 0.000 0.986 109 N HN 0.298 nan 8.380 nan 0.000 0.428 110 K N 0.808 121.194 120.400 -0.024 0.000 2.063 110 K HA -0.053 4.267 4.320 -0.000 0.000 0.208 110 K C 2.060 178.662 176.600 0.004 0.000 1.048 110 K CA 0.891 57.170 56.287 -0.014 0.000 0.928 110 K CB -0.178 32.310 32.500 -0.019 0.000 0.713 110 K HN 0.169 nan 8.250 nan 0.000 0.442 111 I N 0.856 121.426 120.570 0.001 0.000 2.286 111 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 111 I C 2.474 178.593 176.117 0.002 0.000 1.115 111 I CA 1.009 62.324 61.300 0.025 0.000 1.392 111 I CB -0.300 37.705 38.000 0.009 0.000 1.065 111 I HN 0.141 nan 8.210 nan 0.000 0.418 112 A N 0.925 123.721 122.820 -0.039 0.000 1.898 112 A HA -0.229 4.091 4.320 -0.000 0.000 0.216 112 A C 1.978 179.484 177.584 -0.131 0.000 1.181 112 A CA 1.945 53.932 52.037 -0.084 0.000 0.620 112 A CB -0.573 18.366 19.000 -0.101 0.000 0.819 112 A HN 0.595 nan 8.150 nan 0.000 0.442 113 D N -0.511 119.809 120.400 -0.133 0.000 2.340 113 D HA -0.008 4.632 4.640 -0.000 0.000 0.220 113 D C 1.490 177.870 176.300 0.133 0.000 1.039 113 D CA 0.506 54.395 54.000 -0.185 0.000 0.866 113 D CB -0.022 40.677 40.800 -0.168 0.000 0.913 113 D HN 0.372 nan 8.370 nan 0.000 0.523 114 L N -0.117 121.197 121.223 0.152 0.000 2.168 114 L HA 0.150 4.490 4.340 -0.000 0.000 0.203 114 L C 2.242 179.354 176.870 0.403 0.000 1.078 114 L CA 0.969 55.964 54.840 0.258 0.000 0.780 114 L CB -0.337 41.857 42.059 0.225 0.000 0.939 114 L HN 0.177 nan 8.230 nan 0.000 0.451 115 C N -0.344 119.089 119.300 0.222 0.000 2.519 115 C HA -0.015 4.445 4.460 -0.000 0.000 0.281 115 C C 2.870 177.893 174.990 0.056 0.000 1.331 115 C CA 0.721 59.712 59.018 -0.045 0.000 1.725 115 C CB -1.039 26.400 27.740 -0.501 0.000 2.079 115 C HN 0.882 nan 8.230 nan 0.000 0.496 116 H N -0.003 119.003 119.070 -0.106 0.000 2.431 116 H HA -0.148 4.408 4.556 0.000 0.000 0.297 116 H C 1.711 176.964 175.328 -0.125 0.000 1.115 116 H CA 2.046 58.013 56.048 -0.134 0.000 1.277 116 H CB -0.884 28.814 29.762 -0.105 0.000 1.372 116 H HN 0.376 nan 8.280 nan 0.000 0.516 117 T N 0.252 114.467 114.554 -0.565 0.000 2.897 117 T HA -0.151 4.199 4.350 -0.000 0.000 0.271 117 T C 0.841 175.184 174.700 -0.595 0.000 1.084 117 T CA 1.248 62.921 62.100 -0.712 0.000 1.123 117 T CB -0.303 68.180 68.868 -0.643 0.000 0.865 117 T HN 0.368 nan 8.240 nan 0.000 0.496 118 F N 0.461 120.289 119.950 -0.204 0.000 2.732 118 F HA 0.401 4.928 4.527 -0.000 0.000 0.303 118 F C 0.711 176.434 175.800 -0.128 0.000 1.110 118 F CA -0.422 57.495 58.000 -0.139 0.000 1.355 118 F CB -0.264 38.650 39.000 -0.143 0.000 1.081 118 F HN 0.085 nan 8.300 nan 0.000 0.565 119 I N 1.944 122.464 120.570 -0.085 0.000 2.282 119 I HA 0.087 4.257 4.170 -0.000 0.000 0.290 119 I C 0.172 176.234 176.117 -0.092 0.000 1.090 119 I CA -0.416 60.808 61.300 -0.128 0.000 1.231 119 I CB 0.112 37.920 38.000 -0.319 0.000 1.434 119 I HN -0.034 nan 8.210 nan 0.000 0.487 120 K N 3.952 124.337 120.400 -0.024 0.000 2.336 120 K HA 0.099 4.419 4.320 -0.000 0.000 0.262 120 K C -0.365 176.248 176.600 0.022 0.000 0.992 120 K CA -0.410 55.873 56.287 -0.008 0.000 0.927 120 K CB 0.523 33.034 32.500 0.018 0.000 0.956 120 K HN 0.398 nan 8.250 nan 0.000 0.495 121 D N -0.402 120.014 120.400 0.026 0.000 2.443 121 D HA 0.114 4.754 4.640 -0.000 0.000 0.239 121 D C 1.013 177.350 176.300 0.062 0.000 1.136 121 D CA 1.788 55.820 54.000 0.054 0.000 0.879 121 D CB 0.464 41.283 40.800 0.031 0.000 1.195 121 D HN 0.686 nan 8.370 nan 0.000 0.443 122 G N 1.634 110.484 108.800 0.084 0.000 2.189 122 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.267 122 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.267 122 G C 0.480 175.430 174.900 0.083 0.000 0.975 122 G CA 0.214 45.355 45.100 0.069 0.000 0.644 122 G HN 0.798 nan 8.290 nan 0.000 0.537 123 A N -0.259 122.624 122.820 0.105 0.000 2.425 123 A HA 0.650 4.970 4.320 -0.000 0.000 0.242 123 A C 0.626 178.288 177.584 0.129 0.000 1.077 123 A CA 1.207 53.300 52.037 0.094 0.000 0.781 123 A CB 0.469 19.507 19.000 0.064 0.000 1.020 123 A HN 0.747 nan 8.150 nan 0.000 0.494 124 T N 2.612 117.230 114.554 0.107 0.000 2.770 124 T HA 0.532 4.882 4.350 -0.000 0.000 0.283 124 T C -0.192 174.582 174.700 0.122 0.000 0.988 124 T CA 0.078 62.254 62.100 0.125 0.000 0.957 124 T CB 0.315 69.273 68.868 0.149 0.000 0.930 124 T HN 0.427 nan 8.240 nan 0.000 0.443 125 I N 3.521 124.169 120.570 0.130 0.000 2.460 125 I HA 0.480 4.650 4.170 -0.000 0.000 0.298 125 I C -0.734 175.455 176.117 0.121 0.000 0.989 125 I CA -1.137 60.214 61.300 0.085 0.000 1.173 125 I CB 1.772 39.791 38.000 0.032 0.000 1.338 125 I HN 0.323 nan 8.210 nan 0.000 0.456 126 L N 5.763 127.037 121.223 0.085 0.000 2.313 126 L HA 0.623 4.963 4.340 -0.000 0.000 0.283 126 L C -0.350 176.546 176.870 0.043 0.000 1.013 126 L CA 0.421 55.325 54.840 0.108 0.000 0.816 126 L CB 1.634 43.746 42.059 0.089 0.000 1.236 126 L HN 0.657 nan 8.230 nan 0.000 0.419 127 T N 2.441 117.037 114.554 0.070 0.000 2.887 127 T HA 0.513 4.863 4.350 -0.000 0.000 0.292 127 T C -1.639 173.141 174.700 0.133 0.000 1.087 127 T CA -0.419 61.708 62.100 0.045 0.000 1.009 127 T CB 0.873 69.741 68.868 -0.000 0.000 1.203 127 T HN 0.773 nan 8.240 nan 0.000 0.518 128 H N 1.085 120.160 119.070 0.009 0.000 2.489 128 H HA 0.730 5.286 4.556 -0.000 0.000 0.343 128 H C 0.411 175.767 175.328 0.046 0.000 1.086 128 H CA 0.777 56.849 56.048 0.040 0.000 1.198 128 H CB 0.944 30.742 29.762 0.061 0.000 1.490 128 H HN 1.153 nan 8.280 nan 0.000 0.504 129 A N 2.812 125.455 122.820 -0.295 0.000 5.938 129 A HA -0.304 4.016 4.320 -0.000 0.000 0.284 129 A C -0.807 176.755 177.584 -0.036 0.000 1.994 129 A CA 1.214 53.112 52.037 -0.233 0.000 0.717 129 A CB -1.764 16.997 19.000 -0.399 0.000 1.191 129 A HN 0.874 nan 8.150 nan 0.000 0.377 130 Y N 0.414 120.668 120.300 -0.077 0.000 2.330 130 Y HA 0.557 5.107 4.550 0.000 0.000 0.336 130 Y C 0.483 176.380 175.900 -0.006 0.000 1.036 130 Y CA 0.558 58.642 58.100 -0.027 0.000 1.125 130 Y CB 1.495 39.947 38.460 -0.014 0.000 1.194 130 Y HN 1.215 nan 8.280 nan 0.000 0.469 131 S N 5.968 121.461 115.700 -0.345 0.000 2.672 131 S HA 0.386 4.856 4.470 -0.000 0.000 0.291 131 S C 0.323 174.801 174.600 -0.203 0.000 1.145 131 S CA -0.808 57.323 58.200 -0.115 0.000 1.013 131 S CB 0.892 64.046 63.200 -0.075 0.000 1.017 131 S HN 0.960 nan 8.310 nan 0.000 0.487 132 R N 2.699 123.227 120.500 0.047 0.000 2.081 132 R HA -0.064 4.276 4.340 -0.000 0.000 0.235 132 R C 1.787 178.085 176.300 -0.004 0.000 1.131 132 R CA 1.671 57.816 56.100 0.075 0.000 0.960 132 R CB -0.600 29.801 30.300 0.167 0.000 0.856 132 R HN 0.551 nan 8.270 nan 0.000 0.436 133 V N 0.636 120.548 119.914 -0.004 0.000 2.307 133 V HA -0.192 3.928 4.120 -0.000 0.000 0.245 133 V C 2.386 178.442 176.094 -0.064 0.000 1.045 133 V CA 1.536 63.821 62.300 -0.025 0.000 1.024 133 V CB -0.352 31.459 31.823 -0.020 0.000 0.651 133 V HN 0.106 nan 8.190 nan 0.000 0.449 134 V N -0.191 119.671 119.914 -0.087 0.000 2.392 134 V HA -0.293 3.827 4.120 -0.000 0.000 0.249 134 V C 2.314 178.338 176.094 -0.116 0.000 1.059 134 V CA 2.094 64.327 62.300 -0.113 0.000 1.051 134 V CB -0.565 31.185 31.823 -0.123 0.000 0.658 134 V HN 0.476 nan 8.190 nan 0.000 0.455 135 L N -0.503 120.635 121.223 -0.142 0.000 1.994 135 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 135 L C 2.962 179.799 176.870 -0.055 0.000 1.071 135 L CA 1.623 56.392 54.840 -0.118 0.000 0.745 135 L CB -0.350 41.611 42.059 -0.164 0.000 0.892 135 L HN 0.222 nan 8.230 nan 0.000 0.431 136 R N -0.532 119.941 120.500 -0.045 0.000 2.105 136 R HA -0.150 4.190 4.340 -0.000 0.000 0.239 136 R C 2.087 178.356 176.300 -0.051 0.000 1.135 136 R CA 1.327 57.407 56.100 -0.034 0.000 0.967 136 R CB -1.056 29.226 30.300 -0.029 0.000 0.861 136 R HN 0.319 nan 8.270 nan 0.000 0.442 137 V N 1.728 121.600 119.914 -0.070 0.000 2.233 137 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 137 V C 2.540 178.592 176.094 -0.070 0.000 1.050 137 V CA 1.827 64.074 62.300 -0.088 0.000 1.010 137 V CB -0.535 31.209 31.823 -0.131 0.000 0.637 137 V HN 0.227 nan 8.190 nan 0.000 0.444 138 L N -0.492 120.694 121.223 -0.061 0.000 2.079 138 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 138 L C 2.507 179.457 176.870 0.133 0.000 1.081 138 L CA 1.798 56.646 54.840 0.013 0.000 0.752 138 L CB -0.790 41.337 42.059 0.114 0.000 0.896 138 L HN 0.391 nan 8.230 nan 0.000 0.433 139 E N 0.303 120.545 120.200 0.069 0.000 2.070 139 E HA -0.257 4.093 4.350 -0.000 0.000 0.197 139 E C 2.327 178.959 176.600 0.053 0.000 1.004 139 E CA 1.366 57.804 56.400 0.064 0.000 0.805 139 E CB -0.208 29.505 29.700 0.022 0.000 0.744 139 E HN 0.519 nan 8.360 nan 0.000 0.451 140 A N 0.979 123.797 122.820 -0.003 0.000 1.972 140 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 140 A C 2.302 179.955 177.584 0.114 0.000 1.169 140 A CA 1.615 53.614 52.037 -0.062 0.000 0.635 140 A CB -0.516 18.307 19.000 -0.295 0.000 0.810 140 A HN 0.311 nan 8.150 nan 0.000 0.446 141 A N -0.247 122.666 122.820 0.155 0.000 1.929 141 A HA 0.058 4.378 4.320 -0.000 0.000 0.216 141 A C 2.323 180.083 177.584 0.292 0.000 1.176 141 A CA 1.801 53.959 52.037 0.202 0.000 0.628 141 A CB -1.004 17.952 19.000 -0.072 0.000 0.816 141 A HN 1.184 nan 8.150 nan 0.000 0.444 142 V N -2.254 117.843 119.914 0.304 0.000 2.591 142 V HA 0.093 4.213 4.120 -0.000 0.000 0.249 142 V C 2.342 178.504 176.094 0.113 0.000 1.053 142 V CA 1.830 64.249 62.300 0.197 0.000 1.068 142 V CB -0.832 31.052 31.823 0.102 0.000 0.689 142 V HN 0.479 nan 8.190 nan 0.000 0.462 143 A N 0.491 123.371 122.820 0.100 0.000 2.015 143 A HA 0.298 4.618 4.320 -0.000 0.000 0.219 143 A C 2.291 179.923 177.584 0.079 0.000 1.163 143 A CA 1.562 53.637 52.037 0.063 0.000 0.646 143 A CB -0.783 18.238 19.000 0.034 0.000 0.806 143 A HN 1.099 nan 8.150 nan 0.000 0.448 144 A N -1.750 121.147 122.820 0.129 0.000 2.238 144 A HA 0.297 4.617 4.320 -0.000 0.000 0.208 144 A C 0.966 178.597 177.584 0.077 0.000 1.177 144 A CA 0.606 52.720 52.037 0.128 0.000 0.804 144 A CB -0.138 18.980 19.000 0.197 0.000 0.823 144 A HN 0.244 nan 8.150 nan 0.000 0.482 145 K N -0.757 119.690 120.400 0.078 0.000 3.251 145 K HA -0.123 4.197 4.320 -0.000 0.000 0.282 145 K C -0.595 176.045 176.600 0.066 0.000 1.201 145 K CA 0.905 57.225 56.287 0.055 0.000 0.827 145 K CB -1.665 30.853 32.500 0.031 0.000 1.286 145 K HN 0.698 nan 8.250 nan 0.000 0.503 146 K N 0.838 121.312 120.400 0.123 0.000 2.110 146 K HA 0.348 4.668 4.320 -0.000 0.000 0.263 146 K C 0.200 176.930 176.600 0.217 0.000 0.975 146 K CA -0.595 55.789 56.287 0.161 0.000 0.895 146 K CB 1.082 33.682 32.500 0.167 0.000 1.060 146 K HN 0.040 nan 8.250 nan 0.000 0.448 147 R N 3.092 123.692 120.500 0.168 0.000 2.246 147 R HA 0.340 4.680 4.340 -0.000 0.000 0.332 147 R C -0.797 175.604 176.300 0.168 0.000 0.974 147 R CA -0.458 55.681 56.100 0.065 0.000 0.837 147 R CB 0.388 30.693 30.300 0.009 0.000 1.145 147 R HN 0.457 nan 8.270 nan 0.000 0.467 148 F N -0.966 118.970 119.950 -0.022 0.000 2.726 148 F HA 0.740 5.267 4.527 -0.000 0.000 0.324 148 F C -0.650 175.124 175.800 -0.043 0.000 1.140 148 F CA -1.283 56.702 58.000 -0.025 0.000 0.964 148 F CB 1.182 40.170 39.000 -0.020 0.000 1.399 148 F HN 0.333 nan 8.300 nan 0.000 0.491 149 S N -0.043 115.708 115.700 0.086 0.000 2.632 149 S HA 0.926 5.396 4.470 -0.000 0.000 0.289 149 S C -1.598 173.022 174.600 0.032 0.000 1.115 149 S CA -0.773 57.386 58.200 -0.068 0.000 0.889 149 S CB 1.794 64.919 63.200 -0.125 0.000 1.116 149 S HN 0.829 nan 8.310 nan 0.000 0.486 150 V N 1.194 121.054 119.914 -0.089 0.000 2.925 150 V HA 0.562 4.682 4.120 -0.000 0.000 0.311 150 V C -1.851 174.134 176.094 -0.182 0.000 1.104 150 V CA -0.675 61.602 62.300 -0.039 0.000 0.954 150 V CB 1.721 33.577 31.823 0.055 0.000 1.022 150 V HN 0.935 nan 8.190 nan 0.000 0.427 151 Y N 1.882 122.213 120.300 0.052 0.000 2.376 151 Y HA 0.762 5.312 4.550 -0.000 0.000 0.340 151 Y C -0.196 175.733 175.900 0.048 0.000 0.965 151 Y CA -0.769 57.360 58.100 0.049 0.000 1.078 151 Y CB 2.174 40.666 38.460 0.054 0.000 1.193 151 Y HN 0.432 nan 8.280 nan 0.000 0.452 152 V N 3.774 123.810 119.914 0.204 0.000 2.760 152 V HA 0.513 4.633 4.120 -0.000 0.000 0.309 152 V C -0.547 175.628 176.094 0.136 0.000 1.077 152 V CA -0.685 61.697 62.300 0.137 0.000 0.910 152 V CB 2.076 33.941 31.823 0.070 0.000 1.008 152 V HN 0.858 nan 8.190 nan 0.000 0.424 153 T N 2.136 116.782 114.554 0.153 0.000 2.930 153 T HA 0.209 4.559 4.350 -0.000 0.000 0.306 153 T C 1.110 175.860 174.700 0.083 0.000 1.045 153 T CA 0.376 62.566 62.100 0.149 0.000 1.134 153 T CB 0.977 70.007 68.868 0.270 0.000 0.961 153 T HN 0.952 nan 8.240 nan 0.000 0.545 154 E N 1.603 121.843 120.200 0.066 0.000 2.204 154 E HA -0.087 4.263 4.350 -0.000 0.000 0.195 154 E C 0.646 177.255 176.600 0.015 0.000 0.990 154 E CA 0.611 57.034 56.400 0.038 0.000 0.821 154 E CB -0.329 29.390 29.700 0.032 0.000 0.750 154 E HN 0.697 nan 8.360 nan 0.000 0.477 155 S N 1.307 117.019 115.700 0.020 0.000 3.432 155 S HA -0.132 4.338 4.470 -0.000 0.000 0.521 155 S C -0.201 174.380 174.600 -0.030 0.000 0.696 155 S CA -0.022 58.165 58.200 -0.022 0.000 1.382 155 S CB -0.586 62.496 63.200 -0.197 0.000 0.981 155 S HN 0.401 nan 8.310 nan 0.000 0.813 156 Q N 4.475 124.261 119.800 -0.024 0.000 2.492 156 Q HA 0.249 4.589 4.340 -0.000 0.000 0.238 156 Q C -1.150 174.751 176.000 -0.166 0.000 1.045 156 Q CA -1.115 54.650 55.803 -0.064 0.000 0.934 156 Q CB 0.334 29.044 28.738 -0.048 0.000 1.276 156 Q HN 0.552 nan 8.270 nan 0.000 0.521 157 P HA 0.003 nan 4.420 nan 0.000 0.264 157 P C 0.150 177.427 177.300 -0.039 0.000 1.259 157 P CA 0.495 63.511 63.100 -0.140 0.000 0.841 157 P CB 0.488 32.061 31.700 -0.212 0.000 1.232 158 D N 0.503 120.911 120.400 0.013 0.000 2.339 158 D HA -0.028 4.612 4.640 -0.000 0.000 0.217 158 D C 1.162 177.487 176.300 0.042 0.000 1.050 158 D CA -0.151 53.898 54.000 0.082 0.000 0.856 158 D CB -0.635 40.284 40.800 0.198 0.000 0.922 158 D HN 0.100 nan 8.370 nan 0.000 0.518 159 L N 0.871 122.104 121.223 0.018 0.000 4.232 159 L HA -0.309 4.031 4.340 -0.000 0.000 0.415 159 L C 1.729 178.615 176.870 0.027 0.000 1.168 159 L CA 0.496 55.345 54.840 0.015 0.000 0.966 159 L CB -2.679 39.388 42.059 0.014 0.000 2.052 159 L HN 0.159 nan 8.230 nan 0.000 0.887 160 S N -0.710 115.013 115.700 0.038 0.000 2.441 160 S HA -0.202 4.268 4.470 -0.000 0.000 0.242 160 S C 1.921 176.593 174.600 0.119 0.000 1.018 160 S CA 1.459 59.701 58.200 0.069 0.000 0.988 160 S CB -0.550 62.707 63.200 0.096 0.000 0.778 160 S HN 0.646 nan 8.310 nan 0.000 0.498 161 G N 1.791 110.624 108.800 0.054 0.000 2.422 161 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.218 161 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.218 161 G C 1.527 176.463 174.900 0.061 0.000 1.146 161 G CA 0.736 45.865 45.100 0.047 0.000 0.769 161 G HN 0.567 nan 8.290 nan 0.000 0.547 162 K N 0.234 120.663 120.400 0.048 0.000 2.097 162 K HA -0.005 4.315 4.320 -0.000 0.000 0.205 162 K C 1.649 178.274 176.600 0.043 0.000 1.050 162 K CA 0.452 56.760 56.287 0.035 0.000 0.938 162 K CB -0.043 32.470 32.500 0.022 0.000 0.718 162 K HN 0.285 nan 8.250 nan 0.000 0.442 166 K N 0.894 121.246 120.400 -0.079 0.000 2.097 166 K HA 0.045 4.365 4.320 -0.000 0.000 0.206 166 K C 2.195 178.585 176.600 -0.350 0.000 1.049 166 K CA 1.285 57.441 56.287 -0.217 0.000 0.933 166 K CB -0.201 32.174 32.500 -0.209 0.000 0.717 166 K HN 0.513 nan 8.250 nan 0.000 0.442 167 A N 1.470 124.197 122.820 -0.155 0.000 1.902 167 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 167 A C 2.107 179.662 177.584 -0.049 0.000 1.181 167 A CA 1.287 53.277 52.037 -0.078 0.000 0.623 167 A CB -0.634 18.409 19.000 0.072 0.000 0.818 167 A HN 0.168 nan 8.150 nan 0.000 0.443 168 L N -0.996 120.198 121.223 -0.048 0.000 2.093 168 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 168 L C 2.789 179.647 176.870 -0.019 0.000 1.085 168 L CA 1.299 56.126 54.840 -0.023 0.000 0.755 168 L CB -0.551 41.492 42.059 -0.026 0.000 0.904 168 L HN 0.673 nan 8.230 nan 0.000 0.435 169 C N -0.450 118.823 119.300 -0.044 0.000 2.419 169 C HA -0.200 4.260 4.460 -0.000 0.000 0.281 169 C C 2.384 177.451 174.990 0.129 0.000 1.336 169 C CA 0.715 59.734 59.018 0.002 0.000 1.770 169 C CB -1.164 26.563 27.740 -0.023 0.000 1.929 169 C HN 0.486 nan 8.230 nan 0.000 0.509 170 H N -0.827 118.238 119.070 -0.007 0.000 2.543 170 H HA 0.160 4.716 4.556 -0.000 0.000 0.269 170 H C 1.296 176.618 175.328 -0.009 0.000 1.005 170 H CA 0.201 56.246 56.048 -0.005 0.000 1.146 170 H CB 0.207 29.973 29.762 0.007 0.000 1.353 170 H HN 0.455 nan 8.280 nan 0.000 0.595 171 L N -0.284 120.995 121.223 0.093 0.000 2.906 171 L HA 0.094 4.434 4.340 -0.000 0.000 0.255 171 L C 0.405 177.270 176.870 -0.008 0.000 1.166 171 L CA -0.155 54.708 54.840 0.039 0.000 0.977 171 L CB 0.410 42.491 42.059 0.036 0.000 1.313 171 L HN 0.262 nan 8.230 nan 0.000 0.549 172 N N 0.044 118.741 118.700 -0.005 0.000 2.776 172 N HA -0.166 4.574 4.740 -0.000 0.000 0.250 172 N C -0.543 174.901 175.510 -0.110 0.000 1.112 172 N CA 0.412 53.436 53.050 -0.044 0.000 0.733 172 N CB -0.954 37.505 38.487 -0.046 0.000 1.097 172 N HN 0.029 nan 8.380 nan 0.000 0.558 173 V N 1.209 121.045 119.914 -0.130 0.000 2.432 173 V HA 0.345 4.465 4.120 -0.000 0.000 0.271 173 V C -1.775 174.205 176.094 -0.191 0.000 1.046 173 V CA -1.195 60.956 62.300 -0.248 0.000 0.945 173 V CB 1.191 32.867 31.823 -0.244 0.000 0.992 173 V HN 0.087 nan 8.190 nan 0.000 0.471 174 P HA 0.147 nan 4.420 nan 0.000 0.262 174 P C -0.725 176.476 177.300 -0.166 0.000 1.199 174 P CA 0.471 63.473 63.100 -0.164 0.000 0.763 174 P CB 0.732 32.332 31.700 -0.167 0.000 0.790 175 V N 3.931 123.765 119.914 -0.133 0.000 2.888 175 V HA 0.566 4.686 4.120 -0.000 0.000 0.309 175 V C -1.023 175.003 176.094 -0.114 0.000 1.114 175 V CA -0.236 61.986 62.300 -0.131 0.000 0.940 175 V CB 2.703 34.482 31.823 -0.073 0.000 1.021 175 V HN 0.440 nan 8.190 nan 0.000 0.426 176 T N 5.431 119.904 114.554 -0.136 0.000 2.812 176 T HA 0.559 4.909 4.350 -0.000 0.000 0.282 176 T C -0.600 174.166 174.700 0.109 0.000 0.990 176 T CA -0.348 61.745 62.100 -0.013 0.000 0.960 176 T CB 1.530 70.409 68.868 0.019 0.000 0.948 176 T HN 0.593 nan 8.240 nan 0.000 0.438 177 V N 4.266 124.236 119.914 0.093 0.000 2.546 177 V HA 0.649 4.769 4.120 -0.000 0.000 0.284 177 V C 0.375 176.543 176.094 0.123 0.000 1.050 177 V CA -0.482 61.877 62.300 0.099 0.000 0.981 177 V CB 1.086 32.944 31.823 0.058 0.000 0.990 177 V HN 0.789 nan 8.190 nan 0.000 0.474 178 V N 3.315 123.303 119.914 0.123 0.000 3.078 178 V HA 0.674 4.794 4.120 -0.000 0.000 0.311 178 V C -0.669 175.462 176.094 0.062 0.000 1.138 178 V CA -1.199 61.156 62.300 0.091 0.000 1.007 178 V CB 1.926 33.810 31.823 0.102 0.000 1.045 178 V HN 0.510 nan 8.190 nan 0.000 0.432 179 L N 2.563 123.802 121.223 0.026 0.000 2.483 179 L HA 0.293 4.633 4.340 -0.000 0.000 0.276 179 L C 1.533 178.424 176.870 0.035 0.000 1.213 179 L CA 0.667 55.518 54.840 0.018 0.000 0.843 179 L CB -0.129 41.921 42.059 -0.015 0.000 1.107 179 L HN 0.809 nan 8.230 nan 0.000 0.487 180 D N 1.963 122.390 120.400 0.046 0.000 2.221 180 D HA -0.165 4.475 4.640 -0.000 0.000 0.204 180 D C 1.709 178.025 176.300 0.026 0.000 0.982 180 D CA 1.599 55.637 54.000 0.062 0.000 0.857 180 D CB 0.157 40.998 40.800 0.068 0.000 0.934 180 D HN 0.689 nan 8.370 nan 0.000 0.475 181 A N 0.413 123.237 122.820 0.007 0.000 2.119 181 A HA 0.221 4.541 4.320 -0.000 0.000 0.216 181 A C 2.053 179.632 177.584 -0.007 0.000 1.152 181 A CA 1.096 53.129 52.037 -0.008 0.000 0.708 181 A CB -0.061 18.926 19.000 -0.022 0.000 0.805 181 A HN 0.185 nan 8.150 nan 0.000 0.460 182 A N -0.556 122.260 122.820 -0.007 0.000 2.307 182 A HA 0.398 4.718 4.320 -0.000 0.000 0.218 182 A C 1.708 179.343 177.584 0.085 0.000 1.228 182 A CA 0.594 52.635 52.037 0.008 0.000 0.857 182 A CB -0.424 18.540 19.000 -0.061 0.000 0.897 182 A HN 0.215 nan 8.150 nan 0.000 0.495 183 V N 0.039 119.982 119.914 0.048 0.000 2.261 183 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 183 V C 2.831 178.942 176.094 0.028 0.000 1.047 183 V CA 2.287 64.608 62.300 0.034 0.000 1.015 183 V CB -1.230 30.601 31.823 0.013 0.000 0.642 183 V HN 0.568 nan 8.190 nan 0.000 0.446 184 G N -1.765 107.053 108.800 0.030 0.000 2.448 184 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.219 184 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.219 184 G C 1.503 176.422 174.900 0.030 0.000 1.127 184 G CA 1.092 46.202 45.100 0.016 0.000 0.766 184 G HN 0.633 nan 8.290 nan 0.000 0.552 185 Y N 0.276 120.538 120.300 -0.064 0.000 2.206 185 Y HA 0.269 4.819 4.550 0.000 0.000 0.292 185 Y C 1.456 177.293 175.900 -0.105 0.000 1.123 185 Y CA -0.116 57.942 58.100 -0.071 0.000 1.142 185 Y CB -0.120 38.301 38.460 -0.064 0.000 1.006 185 Y HN 0.119 nan 8.280 nan 0.000 0.518 189 K N 1.484 121.813 120.400 -0.118 0.000 2.437 189 K HA 0.657 4.977 4.320 -0.000 0.000 0.205 189 K C 0.200 176.828 176.600 0.046 0.000 1.026 189 K CA 0.112 56.376 56.287 -0.039 0.000 1.153 189 K CB 1.428 33.905 32.500 -0.039 0.000 0.863 189 K HN 0.149 nan 8.250 nan 0.000 0.502 190 A N 0.854 123.687 122.820 0.020 0.000 2.325 190 A HA 0.322 4.642 4.320 -0.000 0.000 0.333 190 A C -0.248 177.357 177.584 0.035 0.000 1.155 190 A CA -0.801 51.277 52.037 0.068 0.000 0.814 190 A CB 0.929 19.962 19.000 0.056 0.000 1.206 190 A HN 0.190 nan 8.150 nan 0.000 0.482 191 D N -0.093 120.332 120.400 0.042 0.000 2.338 191 D HA 0.188 4.828 4.640 -0.000 0.000 0.208 191 D C 0.474 176.768 176.300 -0.009 0.000 0.997 191 D CA 1.165 55.178 54.000 0.021 0.000 0.880 191 D CB 0.259 41.081 40.800 0.037 0.000 0.980 191 D HN 0.608 nan 8.370 nan 0.000 0.509 192 L N -3.039 118.170 121.223 -0.023 0.000 2.838 192 L HA 0.620 4.960 4.340 -0.000 0.000 0.266 192 L C -1.486 175.324 176.870 -0.101 0.000 1.040 192 L CA -1.054 53.727 54.840 -0.099 0.000 0.906 192 L CB 2.267 44.264 42.059 -0.104 0.000 1.501 192 L HN -0.425 nan 8.230 nan 0.000 0.407 193 V N 1.786 121.580 119.914 -0.200 0.000 2.540 193 V HA 0.593 4.713 4.120 -0.000 0.000 0.302 193 V C -0.313 175.568 176.094 -0.354 0.000 1.035 193 V CA -0.222 61.941 62.300 -0.228 0.000 0.873 193 V CB 1.904 33.612 31.823 -0.191 0.000 0.992 193 V HN 0.556 nan 8.190 nan 0.000 0.428 194 I N 4.606 125.020 120.570 -0.260 0.000 2.498 194 I HA 0.684 4.854 4.170 -0.000 0.000 0.290 194 I C -0.938 175.037 176.117 -0.238 0.000 1.032 194 I CA -0.810 60.354 61.300 -0.227 0.000 1.073 194 I CB 2.161 40.076 38.000 -0.142 0.000 1.251 194 I HN 0.275 nan 8.210 nan 0.000 0.426 195 V N 4.028 123.790 119.914 -0.253 0.000 2.971 195 V HA 0.651 4.771 4.120 -0.000 0.000 0.309 195 V C 0.379 176.438 176.094 -0.059 0.000 1.130 195 V CA -0.421 61.791 62.300 -0.147 0.000 0.964 195 V CB 2.318 34.019 31.823 -0.203 0.000 1.029 195 V HN 0.899 nan 8.190 nan 0.000 0.427 196 G N 1.651 110.448 108.800 -0.004 0.000 2.510 196 G HA2 0.824 4.784 3.960 -0.000 0.000 0.280 196 G HA3 0.824 4.784 3.960 -0.000 0.000 0.280 196 G C -0.563 174.371 174.900 0.057 0.000 1.386 196 G CA 0.039 45.150 45.100 0.019 0.000 1.047 196 G HN 1.385 nan 8.290 nan 0.000 0.527 197 A N -1.719 121.137 122.820 0.059 0.000 2.547 197 A HA 0.621 4.941 4.320 -0.000 0.000 0.297 197 A C 0.333 177.959 177.584 0.070 0.000 1.056 197 A CA -0.402 51.678 52.037 0.073 0.000 0.688 197 A CB 1.361 20.399 19.000 0.064 0.000 1.282 197 A HN 0.485 nan 8.150 nan 0.000 0.400 198 E N 0.683 120.929 120.200 0.076 0.000 2.230 198 E HA 0.203 4.553 4.350 -0.000 0.000 0.192 198 E C 0.841 177.460 176.600 0.032 0.000 0.987 198 E CA 1.140 57.579 56.400 0.065 0.000 0.841 198 E CB 0.557 30.294 29.700 0.061 0.000 0.783 198 E HN 0.914 nan 8.360 nan 0.000 0.481 199 G N 0.226 109.042 108.800 0.027 0.000 2.732 199 G HA2 0.398 4.358 3.960 -0.000 0.000 0.296 199 G HA3 0.398 4.358 3.960 -0.000 0.000 0.296 199 G C -1.478 173.436 174.900 0.022 0.000 1.448 199 G CA -0.598 44.513 45.100 0.018 0.000 0.911 199 G HN -0.061 nan 8.290 nan 0.000 0.528 200 V N 1.589 121.510 119.914 0.011 0.000 2.378 200 V HA 0.456 4.576 4.120 -0.000 0.000 0.288 200 V C 0.461 176.460 176.094 -0.159 0.000 1.016 200 V CA -0.706 61.524 62.300 -0.117 0.000 0.840 200 V CB 1.200 32.842 31.823 -0.301 0.000 0.994 200 V HN 0.645 nan 8.190 nan 0.000 0.431 201 V N 4.342 124.188 119.914 -0.113 0.000 3.003 201 V HA 0.135 4.255 4.120 -0.000 0.000 0.305 201 V C 1.534 177.517 176.094 -0.185 0.000 1.078 201 V CA 0.055 62.295 62.300 -0.100 0.000 1.083 201 V CB 1.438 33.240 31.823 -0.035 0.000 1.039 201 V HN 1.007 nan 8.190 nan 0.000 0.481 202 E N 2.332 122.451 120.200 -0.135 0.000 2.171 202 E HA -0.258 4.092 4.350 -0.000 0.000 0.197 202 E C 1.166 177.651 176.600 -0.191 0.000 0.997 202 E CA 1.699 58.037 56.400 -0.102 0.000 0.810 202 E CB -0.172 29.576 29.700 0.081 0.000 0.738 202 E HN 0.876 nan 8.360 nan 0.000 0.467 203 N N -0.572 117.870 118.700 -0.430 0.000 2.370 203 N HA 0.059 4.799 4.740 -0.000 0.000 0.198 203 N C 0.994 176.361 175.510 -0.238 0.000 1.156 203 N CA 0.689 53.470 53.050 -0.448 0.000 0.839 203 N CB 0.774 38.717 38.487 -0.905 0.000 0.989 203 N HN 0.162 nan 8.380 nan 0.000 0.468 204 G N -2.070 106.602 108.800 -0.213 0.000 2.176 204 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.253 204 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.253 204 G C 0.438 175.257 174.900 -0.134 0.000 0.979 204 G CA 0.013 45.008 45.100 -0.175 0.000 0.641 204 G HN 0.799 nan 8.290 nan 0.000 0.530 205 G N -0.204 108.531 108.800 -0.108 0.000 2.621 205 G HA2 0.747 4.707 3.960 -0.000 0.000 0.271 205 G HA3 0.747 4.707 3.960 -0.000 0.000 0.271 205 G C 0.110 174.996 174.900 -0.023 0.000 1.236 205 G CA -0.169 44.883 45.100 -0.080 0.000 0.958 205 G HN 1.544 nan 8.290 nan 0.000 0.512 206 I N -2.731 117.817 120.570 -0.038 0.000 2.769 206 I HA 0.639 4.809 4.170 -0.000 0.000 0.298 206 I C -1.150 175.033 176.117 0.108 0.000 1.128 206 I CA -1.259 60.066 61.300 0.041 0.000 1.031 206 I CB 2.513 40.540 38.000 0.045 0.000 1.235 206 I HN 0.274 nan 8.210 nan 0.000 0.423 207 I N 4.672 125.321 120.570 0.132 0.000 2.339 207 I HA 0.449 4.619 4.170 -0.000 0.000 0.290 207 I C -0.260 175.929 176.117 0.121 0.000 0.994 207 I CA -0.094 61.299 61.300 0.155 0.000 1.191 207 I CB 1.230 39.303 38.000 0.122 0.000 1.343 207 I HN 0.733 nan 8.210 nan 0.000 0.458 208 N N 3.854 122.640 118.700 0.144 0.000 2.972 208 N HA 0.258 4.998 4.740 -0.000 0.000 0.262 208 N C -1.000 174.627 175.510 0.196 0.000 1.478 208 N CA -0.906 52.239 53.050 0.159 0.000 0.841 208 N CB 1.736 40.322 38.487 0.165 0.000 1.512 208 N HN 0.288 nan 8.380 nan 0.000 0.548 209 K N 1.648 122.182 120.400 0.224 0.000 2.530 209 K HA -0.003 4.317 4.320 -0.000 0.000 0.280 209 K C -0.108 176.662 176.600 0.283 0.000 1.004 209 K CA -0.039 56.399 56.287 0.252 0.000 1.071 209 K CB -0.180 32.438 32.500 0.196 0.000 0.876 209 K HN 0.404 nan 8.250 nan 0.000 0.487 210 I N 4.423 125.115 120.570 0.203 0.000 2.906 210 I HA 0.091 4.261 4.170 -0.000 0.000 0.301 210 I C 1.213 177.448 176.117 0.198 0.000 1.221 210 I CA 2.249 63.631 61.300 0.136 0.000 1.435 210 I CB -0.065 37.952 38.000 0.028 0.000 1.345 210 I HN 0.857 nan 8.210 nan 0.000 0.558 211 G N 3.439 112.260 108.800 0.035 0.000 2.255 211 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.196 211 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.196 211 G C 0.865 175.505 174.900 -0.435 0.000 0.998 211 G CA 0.260 45.260 45.100 -0.167 0.000 0.656 211 G HN 0.634 nan 8.290 nan 0.000 0.490 212 T N 0.706 115.119 114.554 -0.236 0.000 2.770 212 T HA -0.066 4.284 4.350 -0.000 0.000 0.263 212 T C 2.016 176.658 174.700 -0.096 0.000 1.039 212 T CA 1.803 63.833 62.100 -0.117 0.000 1.142 212 T CB -0.326 68.598 68.868 0.094 0.000 0.868 212 T HN 0.499 nan 8.240 nan 0.000 0.435 213 N N 1.736 120.376 118.700 -0.100 0.000 2.021 213 N HA -0.169 4.571 4.740 -0.000 0.000 0.198 213 N C 1.096 176.500 175.510 -0.176 0.000 1.041 213 N CA 1.420 54.377 53.050 -0.154 0.000 0.862 213 N CB -0.362 38.062 38.487 -0.105 0.000 1.048 213 N HN 0.627 nan 8.380 nan 0.000 0.427 217 V N 0.581 120.321 119.914 -0.290 0.000 2.287 217 V HA -0.348 3.772 4.120 -0.000 0.000 0.248 217 V C 2.547 178.559 176.094 -0.136 0.000 1.053 217 V CA 2.590 64.774 62.300 -0.192 0.000 1.027 217 V CB -1.116 30.621 31.823 -0.143 0.000 0.646 217 V HN 0.759 nan 8.190 nan 0.000 0.447 218 C N 0.088 119.323 119.300 -0.108 0.000 2.429 218 C HA -0.087 4.373 4.460 -0.000 0.000 0.277 218 C C 3.103 178.060 174.990 -0.055 0.000 1.262 218 C CA 0.777 59.755 59.018 -0.067 0.000 1.733 218 C CB -1.352 26.361 27.740 -0.045 0.000 2.010 218 C HN 0.643 nan 8.230 nan 0.000 0.483 219 A N 0.346 123.140 122.820 -0.043 0.000 1.933 219 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 219 A C 2.049 179.607 177.584 -0.043 0.000 1.175 219 A CA 2.257 54.291 52.037 -0.005 0.000 0.628 219 A CB -0.480 18.588 19.000 0.113 0.000 0.814 219 A HN 0.555 nan 8.150 nan 0.000 0.444 220 K N 0.314 120.659 120.400 -0.091 0.000 2.057 220 K HA 0.006 4.326 4.320 -0.000 0.000 0.207 220 K C 1.836 178.397 176.600 -0.065 0.000 1.049 220 K CA 1.620 57.852 56.287 -0.091 0.000 0.931 220 K CB -0.569 31.853 32.500 -0.130 0.000 0.714 220 K HN 0.327 nan 8.250 nan 0.000 0.440 221 A N 0.058 122.840 122.820 -0.063 0.000 2.216 221 A HA -0.074 4.246 4.320 -0.000 0.000 0.214 221 A C 1.206 178.765 177.584 -0.041 0.000 1.160 221 A CA 1.116 53.123 52.037 -0.050 0.000 0.725 221 A CB -0.202 18.768 19.000 -0.049 0.000 0.784 221 A HN 0.484 nan 8.150 nan 0.000 0.472 222 Q N -1.708 118.067 119.800 -0.040 0.000 2.135 222 Q HA 0.158 4.498 4.340 -0.000 0.000 0.222 222 Q C -0.326 175.656 176.000 -0.030 0.000 0.808 222 Q CA -0.236 55.545 55.803 -0.035 0.000 1.049 222 Q CB 0.302 29.017 28.738 -0.039 0.000 1.168 222 Q HN 0.665 nan 8.270 nan 0.000 0.483 223 N N 0.985 119.666 118.700 -0.031 0.000 2.713 223 N HA -0.146 4.594 4.740 -0.000 0.000 0.251 223 N C -1.005 174.488 175.510 -0.028 0.000 1.117 223 N CA 0.770 53.804 53.050 -0.027 0.000 0.770 223 N CB -0.140 38.335 38.487 -0.020 0.000 1.137 223 N HN 0.057 nan 8.380 nan 0.000 0.566 224 K N 1.072 121.454 120.400 -0.030 0.000 2.379 224 K HA 0.192 4.512 4.320 -0.000 0.000 0.284 224 K C -2.153 174.411 176.600 -0.059 0.000 1.044 224 K CA -1.326 54.939 56.287 -0.037 0.000 0.974 224 K CB 0.048 32.535 32.500 -0.021 0.000 0.962 224 K HN 0.182 nan 8.250 nan 0.000 0.474 225 P HA 0.067 nan 4.420 nan 0.000 0.268 225 P C -0.771 176.334 177.300 -0.325 0.000 1.205 225 P CA -0.137 62.808 63.100 -0.259 0.000 0.771 225 P CB 0.388 31.851 31.700 -0.395 0.000 0.858 226 F N 3.636 123.334 119.950 -0.420 0.000 2.445 226 F HA 0.398 4.925 4.527 -0.000 0.000 0.348 226 F C -1.115 174.574 175.800 -0.185 0.000 1.125 226 F CA -0.732 57.098 58.000 -0.284 0.000 0.983 226 F CB 0.798 39.713 39.000 -0.142 0.000 1.198 226 F HN 0.149 nan 8.300 nan 0.000 0.436 227 Y N 4.844 124.998 120.300 -0.243 0.000 2.352 227 Y HA 0.597 5.147 4.550 -0.000 0.000 0.339 227 Y C -0.403 175.383 175.900 -0.191 0.000 0.992 227 Y CA -1.579 56.469 58.100 -0.086 0.000 1.100 227 Y CB 1.491 39.931 38.460 -0.034 0.000 1.192 227 Y HN 0.218 nan 8.280 nan 0.000 0.458 228 V N 4.516 124.548 119.914 0.197 0.000 2.483 228 V HA 0.610 4.730 4.120 -0.000 0.000 0.295 228 V C -0.547 175.647 176.094 0.166 0.000 1.035 228 V CA -0.945 61.421 62.300 0.109 0.000 0.896 228 V CB 1.700 33.605 31.823 0.136 0.000 0.986 228 V HN 0.558 nan 8.190 nan 0.000 0.447 229 V N 2.024 121.982 119.914 0.073 0.000 2.443 229 V HA 1.035 5.155 4.120 -0.000 0.000 0.293 229 V C -0.234 175.884 176.094 0.040 0.000 1.021 229 V CA -0.562 61.782 62.300 0.072 0.000 0.848 229 V CB 1.006 32.808 31.823 -0.034 0.000 0.998 229 V HN 1.173 nan 8.190 nan 0.000 0.424 230 A N 3.195 126.044 122.820 0.048 0.000 2.604 230 A HA 0.833 5.153 4.320 -0.000 0.000 0.295 230 A C -0.783 176.761 177.584 -0.066 0.000 1.067 230 A CA -0.799 51.234 52.037 -0.007 0.000 0.683 230 A CB 1.487 20.504 19.000 0.029 0.000 1.281 230 A HN 0.878 nan 8.150 nan 0.000 0.407 231 E N 0.518 120.569 120.200 -0.248 0.000 2.390 231 E HA 0.351 4.701 4.350 -0.000 0.000 0.261 231 E C 1.278 177.607 176.600 -0.452 0.000 1.076 231 E CA 0.426 56.557 56.400 -0.448 0.000 0.905 231 E CB 0.713 29.864 29.700 -0.914 0.000 0.984 231 E HN 0.674 nan 8.360 nan 0.000 0.427 232 S N 1.133 116.549 115.700 -0.475 0.000 2.423 232 S HA -0.194 4.276 4.470 -0.000 0.000 0.231 232 S C 1.556 175.938 174.600 -0.363 0.000 1.014 232 S CA 0.848 58.653 58.200 -0.658 0.000 0.965 232 S CB -0.561 62.261 63.200 -0.630 0.000 0.785 232 S HN 0.612 nan 8.310 nan 0.000 0.495 233 F N 1.221 121.114 119.950 -0.096 0.000 2.771 233 F HA 0.444 4.971 4.527 0.000 0.000 0.299 233 F C 1.422 177.296 175.800 0.122 0.000 1.177 233 F CA -0.445 57.566 58.000 0.019 0.000 1.450 233 F CB -0.574 38.457 39.000 0.052 0.000 1.114 233 F HN 0.043 nan 8.300 nan 0.000 0.587 234 K N -0.320 120.116 120.400 0.060 0.000 2.374 234 K HA 0.101 4.421 4.320 -0.000 0.000 0.196 234 K C -0.320 176.488 176.600 0.346 0.000 1.023 234 K CA -0.287 56.112 56.287 0.187 0.000 1.103 234 K CB 0.022 32.534 32.500 0.020 0.000 0.848 234 K HN 0.055 nan 8.250 nan 0.000 0.528 235 F N 1.413 121.427 119.950 0.106 0.000 2.533 235 F HA 0.057 4.584 4.527 -0.000 0.000 0.378 235 F C 0.392 176.363 175.800 0.285 0.000 1.070 235 F CA -0.739 57.366 58.000 0.175 0.000 1.172 235 F CB 0.365 39.501 39.000 0.226 0.000 1.085 235 F HN -0.306 nan 8.300 nan 0.000 0.552 236 V N 5.778 125.868 119.914 0.294 0.000 2.769 236 V HA 0.495 4.615 4.120 -0.000 0.000 0.312 236 V C 0.186 176.342 176.094 0.103 0.000 1.061 236 V CA -1.099 61.345 62.300 0.241 0.000 0.931 236 V CB 1.831 33.745 31.823 0.152 0.000 1.010 236 V HN 0.599 nan 8.190 nan 0.000 0.433 237 R N 6.159 126.689 120.500 0.049 0.000 4.576 237 R HA 0.350 4.690 4.340 -0.000 0.000 0.185 237 R C -0.985 175.342 176.300 0.045 0.000 1.837 237 R CA 0.150 56.226 56.100 -0.039 0.000 1.520 237 R CB -0.992 29.241 30.300 -0.112 0.000 1.403 237 R HN 0.498 nan 8.270 nan 0.000 0.831 238 L N 0.233 121.495 121.223 0.064 0.000 2.371 238 L HA 0.526 4.866 4.340 -0.000 0.000 0.262 238 L C -0.620 176.312 176.870 0.103 0.000 1.006 238 L CA -0.915 53.978 54.840 0.088 0.000 0.818 238 L CB 2.281 44.394 42.059 0.090 0.000 1.354 238 L HN 0.158 nan 8.230 nan 0.000 0.415 239 F N 3.986 123.904 119.950 -0.055 0.000 2.872 239 F HA 0.390 4.917 4.527 -0.000 0.000 0.365 239 F C -2.269 173.454 175.800 -0.128 0.000 1.296 239 F CA -1.340 56.617 58.000 -0.071 0.000 1.199 239 F CB 1.160 40.133 39.000 -0.045 0.000 1.687 239 F HN 0.171 nan 8.300 nan 0.000 0.604 240 P HA 0.228 nan 4.420 nan 0.000 0.285 240 P C 0.265 177.404 177.300 -0.270 0.000 1.259 240 P CA -0.291 62.635 63.100 -0.291 0.000 0.794 240 P CB 2.231 33.550 31.700 -0.635 0.000 0.940 241 L N 1.391 122.576 121.223 -0.063 0.000 2.477 241 L HA 0.079 4.419 4.340 -0.000 0.000 0.220 241 L C 0.649 177.562 176.870 0.072 0.000 1.106 241 L CA 0.576 55.449 54.840 0.055 0.000 0.851 241 L CB -0.467 41.643 42.059 0.085 0.000 0.994 241 L HN 0.563 nan 8.230 nan 0.000 0.462 242 N N -4.290 114.411 118.700 0.002 0.000 3.261 242 N HA 0.039 4.779 4.740 -0.000 0.000 0.248 242 N C 0.015 175.560 175.510 0.058 0.000 1.498 242 N CA -0.729 52.382 53.050 0.101 0.000 0.884 242 N CB 0.318 38.851 38.487 0.077 0.000 1.428 242 N HN -0.356 nan 8.380 nan 0.000 0.517 243 Q N 0.009 119.883 119.800 0.123 0.000 2.077 243 Q HA -0.263 4.077 4.340 -0.000 0.000 0.206 243 Q C 1.512 177.550 176.000 0.063 0.000 0.989 243 Q CA 2.230 58.101 55.803 0.113 0.000 0.853 243 Q CB -0.628 28.174 28.738 0.106 0.000 0.907 243 Q HN 0.866 nan 8.270 nan 0.000 0.418 244 Q N 0.648 120.474 119.800 0.043 0.000 2.197 244 Q HA -0.182 4.158 4.340 -0.000 0.000 0.207 244 Q C 0.721 176.730 176.000 0.015 0.000 0.984 244 Q CA 1.497 57.318 55.803 0.031 0.000 0.869 244 Q CB 0.048 28.800 28.738 0.023 0.000 0.906 244 Q HN 0.267 nan 8.270 nan 0.000 0.426 245 D N -0.027 120.366 120.400 -0.011 0.000 2.392 245 D HA -0.017 4.623 4.640 -0.000 0.000 0.228 245 D C -0.266 176.022 176.300 -0.021 0.000 1.003 245 D CA 0.276 54.257 54.000 -0.031 0.000 0.917 245 D CB 0.194 40.951 40.800 -0.072 0.000 0.890 245 D HN 0.053 nan 8.370 nan 0.000 0.532 246 V N 2.739 122.660 119.914 0.012 0.000 2.432 246 V HA 0.137 4.257 4.120 -0.000 0.000 0.271 246 V C -1.977 174.174 176.094 0.095 0.000 1.046 246 V CA -1.606 60.745 62.300 0.086 0.000 0.945 246 V CB 1.080 32.990 31.823 0.145 0.000 0.992 246 V HN -0.087 nan 8.190 nan 0.000 0.471 247 P HA 0.015 nan 4.420 nan 0.000 0.263 247 P C 0.323 177.582 177.300 -0.068 0.000 1.175 247 P CA 0.129 63.181 63.100 -0.079 0.000 0.761 247 P CB 0.539 32.060 31.700 -0.298 0.000 0.794 248 D N 2.568 122.924 120.400 -0.073 0.000 2.178 248 D HA -0.127 4.513 4.640 -0.000 0.000 0.202 248 D C 1.443 177.698 176.300 -0.074 0.000 0.974 248 D CA 1.189 55.180 54.000 -0.015 0.000 0.841 248 D CB -0.098 40.685 40.800 -0.028 0.000 0.953 248 D HN 0.468 nan 8.370 nan 0.000 0.478 249 K N -0.047 120.195 120.400 -0.264 0.000 2.144 249 K HA -0.178 4.142 4.320 -0.000 0.000 0.209 249 K C 1.882 178.431 176.600 -0.085 0.000 1.047 249 K CA 1.191 57.282 56.287 -0.327 0.000 0.927 249 K CB -0.257 31.884 32.500 -0.599 0.000 0.716 249 K HN 0.306 nan 8.250 nan 0.000 0.454 250 F N 0.071 120.107 119.950 0.144 0.000 2.656 250 F HA 0.091 4.618 4.527 0.000 0.000 0.291 250 F C 2.381 178.378 175.800 0.327 0.000 1.122 250 F CA -0.218 57.912 58.000 0.216 0.000 1.427 250 F CB 0.209 39.307 39.000 0.163 0.000 1.125 250 F HN -0.083 nan 8.300 nan 0.000 0.583 251 K N -0.358 120.332 120.400 0.484 0.000 2.118 251 K HA -0.003 4.317 4.320 -0.000 0.000 0.214 251 K C -0.396 176.640 176.600 0.726 0.000 1.023 251 K CA 0.990 57.565 56.287 0.479 0.000 0.948 251 K CB 0.246 32.932 32.500 0.310 0.000 0.851 251 K HN 0.068 nan 8.250 nan 0.000 0.455 252 Y N -1.068 119.346 120.300 0.191 0.000 4.574 252 Y HA -0.122 4.428 4.550 0.000 0.000 0.255 252 Y C -0.078 175.923 175.900 0.170 0.000 1.283 252 Y CA 0.375 58.588 58.100 0.189 0.000 2.192 252 Y CB -1.536 37.103 38.460 0.299 0.000 1.630 252 Y HN 0.276 nan 8.280 nan 0.000 0.741 253 K N -0.331 120.215 120.400 0.243 0.000 2.013 253 K HA 0.862 5.182 4.320 -0.000 0.000 0.256 253 K C 0.100 176.763 176.600 0.104 0.000 0.608 253 K CA 0.010 56.395 56.287 0.165 0.000 0.474 253 K CB -0.396 32.205 32.500 0.169 0.000 1.490 253 K HN 0.141 nan 8.250 nan 0.000 0.446 267 K N 2.020 122.421 120.400 0.001 0.000 2.132 267 K HA 0.740 5.060 4.320 -0.000 0.000 0.241 267 K C -0.672 175.918 176.600 -0.016 0.000 1.000 267 K CA -0.789 55.499 56.287 0.002 0.000 0.911 267 K CB 1.609 34.111 32.500 0.002 0.000 1.093 267 K HN 0.476 nan 8.250 nan 0.000 0.460 268 E N 0.791 120.979 120.200 -0.020 0.000 2.343 268 E HA 0.244 4.594 4.350 -0.000 0.000 0.270 268 E C -1.206 175.316 176.600 -0.130 0.000 0.895 268 E CA -0.638 55.704 56.400 -0.096 0.000 0.767 268 E CB 2.392 32.057 29.700 -0.058 0.000 1.248 268 E HN 0.396 nan 8.360 nan 0.000 0.440 269 E N 1.051 121.084 120.200 -0.278 0.000 2.266 269 E HA 0.355 4.705 4.350 -0.000 0.000 0.268 269 E C -0.958 175.387 176.600 -0.425 0.000 0.879 269 E CA -0.674 55.609 56.400 -0.195 0.000 0.762 269 E CB 1.560 31.201 29.700 -0.098 0.000 1.199 269 E HN 0.414 nan 8.360 nan 0.000 0.422 270 H N 1.818 120.904 119.070 0.027 0.000 2.712 270 H HA 0.192 4.748 4.556 -0.000 0.000 0.226 270 H C -2.423 172.893 175.328 -0.019 0.000 1.422 270 H CA -1.444 54.583 56.048 -0.036 0.000 1.270 270 H CB 0.691 30.439 29.762 -0.024 0.000 1.891 270 H HN 0.299 nan 8.280 nan 0.000 0.518 271 P HA -0.063 nan 4.420 nan 0.000 0.271 271 P C 0.472 177.806 177.300 0.056 0.000 1.216 271 P CA -0.070 63.122 63.100 0.154 0.000 0.776 271 P CB 1.189 32.966 31.700 0.129 0.000 0.881 272 W N 2.497 123.832 121.300 0.059 0.000 3.003 272 W HA 0.122 4.782 4.660 0.000 0.000 0.257 272 W C 0.639 177.196 176.519 0.064 0.000 1.308 272 W CA 0.443 57.787 57.345 -0.000 0.000 1.529 272 W CB 0.305 29.665 29.460 -0.167 0.000 1.115 272 W HN 0.161 nan 8.180 nan 0.000 0.659 273 V N -1.429 118.655 119.914 0.284 0.000 3.087 273 V HA 0.639 4.759 4.120 -0.000 0.000 0.306 273 V C -0.919 175.292 176.094 0.196 0.000 1.187 273 V CA -1.163 61.280 62.300 0.238 0.000 0.999 273 V CB 1.836 33.813 31.823 0.257 0.000 1.049 273 V HN -0.066 nan 8.190 nan 0.000 0.431 274 D N 1.052 121.553 120.400 0.169 0.000 2.553 274 D HA 0.561 5.201 4.640 -0.000 0.000 0.249 274 D C -1.169 175.247 176.300 0.193 0.000 1.062 274 D CA -0.732 53.360 54.000 0.153 0.000 1.085 274 D CB 1.742 42.594 40.800 0.087 0.000 1.350 274 D HN 0.827 nan 8.370 nan 0.000 0.575 275 Y N -0.529 119.796 120.300 0.042 0.000 2.364 275 Y HA 0.566 5.117 4.550 0.000 0.000 0.340 275 Y C -1.090 174.802 175.900 -0.013 0.000 0.975 275 Y CA -0.542 57.571 58.100 0.023 0.000 1.089 275 Y CB 2.099 40.573 38.460 0.024 0.000 1.192 275 Y HN 0.358 nan 8.280 nan 0.000 0.454 276 T N 6.296 120.420 114.554 -0.716 0.000 2.770 276 T HA 0.718 5.068 4.350 -0.000 0.000 0.283 276 T C -0.253 173.827 174.700 -1.034 0.000 0.988 276 T CA -0.443 61.242 62.100 -0.691 0.000 0.957 276 T CB 0.797 69.461 68.868 -0.340 0.000 0.930 276 T HN 0.875 nan 8.240 nan 0.000 0.443 277 A N 5.222 127.541 122.820 -0.835 0.000 2.366 277 A HA 0.514 4.834 4.320 -0.000 0.000 0.249 277 A C -0.932 176.472 177.584 -0.301 0.000 1.084 277 A CA -1.338 50.375 52.037 -0.540 0.000 0.794 277 A CB 0.075 18.923 19.000 -0.253 0.000 1.034 277 A HN 0.542 nan 8.150 nan 0.000 0.491 278 P HA -0.165 nan 4.420 nan 0.000 0.220 278 P C 1.415 178.651 177.300 -0.106 0.000 1.148 278 P CA 1.884 64.910 63.100 -0.123 0.000 0.803 278 P CB -0.117 31.525 31.700 -0.097 0.000 0.782 279 S N -0.601 115.036 115.700 -0.105 0.000 2.469 279 S HA -0.056 4.414 4.470 -0.000 0.000 0.238 279 S C 1.731 176.257 174.600 -0.125 0.000 0.998 279 S CA 0.685 58.831 58.200 -0.090 0.000 0.957 279 S CB -1.315 61.842 63.200 -0.072 0.000 0.764 279 S HN 0.135 nan 8.310 nan 0.000 0.514 280 L N 0.443 121.553 121.223 -0.188 0.000 2.640 280 L HA 0.514 4.854 4.340 -0.000 0.000 0.230 280 L C -0.040 176.658 176.870 -0.286 0.000 1.123 280 L CA -0.042 54.633 54.840 -0.276 0.000 0.900 280 L CB 0.108 41.933 42.059 -0.390 0.000 1.146 280 L HN 0.282 nan 8.230 nan 0.000 0.484 281 I N -1.108 119.390 120.570 -0.121 0.000 2.474 281 I HA 0.188 4.358 4.170 -0.000 0.000 0.294 281 I C 0.900 177.062 176.117 0.076 0.000 1.005 281 I CA -0.173 61.160 61.300 0.055 0.000 1.113 281 I CB 2.180 40.228 38.000 0.079 0.000 1.289 281 I HN -0.099 nan 8.210 nan 0.000 0.436 282 T N 5.357 120.007 114.554 0.160 0.000 2.837 282 T HA 0.301 4.651 4.350 -0.000 0.000 0.248 282 T C 0.439 175.224 174.700 0.142 0.000 1.033 282 T CA 0.741 62.920 62.100 0.131 0.000 1.150 282 T CB 0.220 69.169 68.868 0.137 0.000 0.865 282 T HN 0.313 nan 8.240 nan 0.000 0.425 283 L N 0.454 121.825 121.223 0.247 0.000 2.465 283 L HA 0.558 4.898 4.340 -0.000 0.000 0.257 283 L C -1.788 175.122 176.870 0.066 0.000 0.988 283 L CA -1.023 53.849 54.840 0.052 0.000 0.827 283 L CB 2.578 44.542 42.059 -0.158 0.000 1.397 283 L HN 0.056 nan 8.230 nan 0.000 0.410 284 L N 1.785 122.942 121.223 -0.111 0.000 2.333 284 L HA 0.495 4.835 4.340 -0.000 0.000 0.280 284 L C -1.102 175.666 176.870 -0.170 0.000 1.004 284 L CA -0.038 54.797 54.840 -0.008 0.000 0.820 284 L CB 1.462 43.526 42.059 0.009 0.000 1.247 284 L HN 0.228 nan 8.230 nan 0.000 0.416 285 F N 1.611 121.514 119.950 -0.078 0.000 2.361 285 F HA 0.552 5.079 4.527 -0.000 0.000 0.364 285 F C 0.670 176.442 175.800 -0.046 0.000 1.120 285 F CA -0.257 57.683 58.000 -0.099 0.000 1.102 285 F CB 1.353 40.266 39.000 -0.147 0.000 1.183 285 F HN 0.377 nan 8.300 nan 0.000 0.476 286 T N 1.320 115.915 114.554 0.068 0.000 2.910 286 T HA 0.158 4.508 4.350 -0.000 0.000 0.287 286 T C 0.768 175.460 174.700 -0.012 0.000 1.050 286 T CA -0.668 61.450 62.100 0.030 0.000 1.011 286 T CB 1.369 70.264 68.868 0.045 0.000 1.195 286 T HN 0.580 nan 8.240 nan 0.000 0.540 287 D N 0.397 120.755 120.400 -0.070 0.000 2.363 287 D HA -0.022 4.618 4.640 -0.000 0.000 0.220 287 D C 1.184 177.434 176.300 -0.084 0.000 0.994 287 D CA 0.513 54.467 54.000 -0.076 0.000 0.890 287 D CB 0.129 40.863 40.800 -0.110 0.000 0.906 287 D HN 0.319 nan 8.370 nan 0.000 0.530 288 L N 0.083 121.250 121.223 -0.093 0.000 2.667 288 L HA 0.368 4.708 4.340 -0.000 0.000 0.232 288 L C 1.109 177.954 176.870 -0.042 0.000 1.138 288 L CA -0.040 54.753 54.840 -0.078 0.000 0.921 288 L CB 0.114 42.112 42.059 -0.101 0.000 1.180 288 L HN 0.138 nan 8.230 nan 0.000 0.487 289 G N -0.114 108.664 108.800 -0.036 0.000 2.592 289 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.684 289 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.684 289 G C -0.632 174.202 174.900 -0.110 0.000 1.291 289 G CA -0.899 44.173 45.100 -0.046 0.000 0.891 289 G HN -0.194 nan 8.290 nan 0.000 0.544 290 V N 0.511 120.302 119.914 -0.205 0.000 2.655 290 V HA 0.513 4.633 4.120 -0.000 0.000 0.300 290 V C 0.911 176.835 176.094 -0.284 0.000 1.044 290 V CA 0.449 62.486 62.300 -0.437 0.000 1.095 290 V CB 0.689 32.171 31.823 -0.568 0.000 0.952 290 V HN 0.707 nan 8.190 nan 0.000 0.485 291 L N 3.761 124.813 121.223 -0.285 0.000 2.393 291 L HA 0.604 4.944 4.340 -0.000 0.000 0.260 291 L C 0.175 176.959 176.870 -0.142 0.000 1.002 291 L CA -0.578 54.174 54.840 -0.146 0.000 0.818 291 L CB 2.689 44.720 42.059 -0.047 0.000 1.369 291 L HN 0.745 nan 8.230 nan 0.000 0.412 292 T N -2.499 112.001 114.554 -0.090 0.000 2.918 292 T HA 0.388 4.738 4.350 -0.000 0.000 0.283 292 T C -2.134 172.536 174.700 -0.051 0.000 1.001 292 T CA -1.851 60.210 62.100 -0.065 0.000 1.041 292 T CB 1.646 70.487 68.868 -0.045 0.000 1.028 292 T HN 0.299 nan 8.240 nan 0.000 0.511 293 P HA -0.167 nan 4.420 nan 0.000 0.216 293 P C 1.899 179.164 177.300 -0.059 0.000 1.153 293 P CA 1.631 64.695 63.100 -0.060 0.000 0.858 293 P CB -0.128 31.537 31.700 -0.057 0.000 0.789 294 S N -0.974 114.705 115.700 -0.036 0.000 2.474 294 S HA -0.026 4.444 4.470 -0.000 0.000 0.235 294 S C 1.887 176.483 174.600 -0.006 0.000 0.997 294 S CA 0.970 59.160 58.200 -0.017 0.000 0.949 294 S CB -1.121 62.076 63.200 -0.004 0.000 0.766 294 S HN 0.120 nan 8.310 nan 0.000 0.517 295 A N 0.732 123.545 122.820 -0.011 0.000 2.218 295 A HA 0.444 4.764 4.320 -0.000 0.000 0.209 295 A C 2.025 179.623 177.584 0.022 0.000 1.168 295 A CA 0.328 52.369 52.037 0.007 0.000 0.804 295 A CB -0.477 18.523 19.000 -0.000 0.000 0.834 295 A HN 0.388 nan 8.150 nan 0.000 0.482 296 V N 1.014 120.920 119.914 -0.013 0.000 2.407 296 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 296 V C 3.000 179.107 176.094 0.020 0.000 1.055 296 V CA 2.439 64.719 62.300 -0.034 0.000 1.049 296 V CB -0.671 31.024 31.823 -0.213 0.000 0.662 296 V HN 0.818 nan 8.190 nan 0.000 0.455 297 S N -0.252 115.457 115.700 0.015 0.000 2.383 297 S HA -0.268 4.202 4.470 -0.000 0.000 0.229 297 S C 1.687 176.342 174.600 0.093 0.000 1.030 297 S CA 1.709 59.942 58.200 0.055 0.000 1.002 297 S CB -0.541 62.699 63.200 0.067 0.000 0.829 297 S HN 0.600 nan 8.310 nan 0.000 0.467 298 D N 1.404 121.855 120.400 0.085 0.000 2.144 298 D HA -0.036 4.604 4.640 -0.000 0.000 0.200 298 D C 2.112 178.488 176.300 0.126 0.000 0.978 298 D CA 1.052 55.106 54.000 0.090 0.000 0.833 298 D CB -0.250 40.590 40.800 0.067 0.000 0.961 298 D HN 0.444 nan 8.370 nan 0.000 0.470 299 E N 0.568 120.866 120.200 0.163 0.000 2.208 299 E HA -0.076 4.274 4.350 -0.000 0.000 0.193 299 E C 2.285 179.069 176.600 0.306 0.000 0.988 299 E CA 0.005 56.532 56.400 0.212 0.000 0.828 299 E CB -0.126 29.733 29.700 0.264 0.000 0.763 299 E HN 0.326 nan 8.360 nan 0.000 0.478 300 L N 0.436 121.892 121.223 0.389 0.000 2.109 300 L HA -0.075 4.265 4.340 -0.000 0.000 0.207 300 L C 2.228 179.334 176.870 0.393 0.000 1.086 300 L CA 0.779 55.926 54.840 0.512 0.000 0.760 300 L CB -0.087 42.194 42.059 0.370 0.000 0.910 300 L HN 0.020 nan 8.230 nan 0.000 0.437 301 I N 0.163 120.876 120.570 0.238 0.000 2.113 301 I HA -0.355 3.815 4.170 -0.000 0.000 0.238 301 I C 2.618 178.855 176.117 0.201 0.000 1.070 301 I CA 1.770 63.183 61.300 0.187 0.000 1.332 301 I CB -0.396 37.676 38.000 0.120 0.000 1.044 301 I HN 0.281 nan 8.210 nan 0.000 0.402 302 K N 0.963 121.458 120.400 0.158 0.000 2.074 302 K HA -0.246 4.074 4.320 -0.000 0.000 0.209 302 K C 2.264 178.943 176.600 0.131 0.000 1.048 302 K CA 1.527 57.888 56.287 0.123 0.000 0.926 302 K CB -0.166 32.388 32.500 0.090 0.000 0.713 302 K HN 0.226 nan 8.250 nan 0.000 0.444 303 L N 0.472 121.785 121.223 0.150 0.000 2.017 303 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 303 L C 1.820 178.754 176.870 0.108 0.000 1.073 303 L CA 1.908 56.801 54.840 0.089 0.000 0.745 303 L CB -0.679 41.414 42.059 0.058 0.000 0.894 303 L HN 0.325 nan 8.230 nan 0.000 0.432 304 Y N -0.447 119.927 120.300 0.123 0.000 2.395 304 Y HA -0.051 4.499 4.550 -0.000 0.000 0.293 304 Y C 2.191 178.161 175.900 0.116 0.000 1.123 304 Y CA 0.500 58.678 58.100 0.130 0.000 1.227 304 Y CB 0.180 38.717 38.460 0.128 0.000 1.012 304 Y HN 0.112 nan 8.280 nan 0.000 0.552 305 L N -0.671 120.694 121.223 0.237 0.000 2.685 305 L HA 0.202 4.542 4.340 -0.000 0.000 0.233 305 L C 2.134 179.086 176.870 0.138 0.000 1.173 305 L CA 0.027 54.964 54.840 0.162 0.000 0.961 305 L CB -0.546 41.591 42.059 0.130 0.000 1.217 305 L HN 0.180 nan 8.230 nan 0.000 0.478 306 A N 1.224 124.136 122.820 0.153 0.000 1.882 306 A HA -0.272 4.048 4.320 -0.000 0.000 0.220 306 A C 1.653 179.345 177.584 0.181 0.000 1.253 306 A CA 1.833 53.972 52.037 0.169 0.000 0.664 306 A CB -0.704 18.427 19.000 0.219 0.000 0.838 306 A HN 0.432 nan 8.150 nan 0.000 0.460 307 A N -0.623 122.306 122.820 0.182 0.000 2.535 307 A HA 0.538 4.858 4.320 -0.000 0.000 0.290 307 A C 0.398 178.010 177.584 0.047 0.000 1.270 307 A CA 0.889 52.970 52.037 0.074 0.000 0.937 307 A CB -1.506 17.477 19.000 -0.028 0.000 1.096 307 A HN 2.208 nan 8.150 nan 0.000 0.534 308 A N 0.000 122.849 122.820 0.049 0.000 2.254 308 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 308 A CA 0.000 52.059 52.037 0.037 0.000 0.836 308 A CB 0.000 19.028 19.000 0.046 0.000 0.831 308 A HN 0.000 nan 8.150 nan 0.000 0.486