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 3blv_1_H DATA FIRST_RESID 4 DATA SEQUENCE KQPSIGRYTG KPNPSTGKYT VSFIEGDGIG PEISKSVKKI FSAANVPIEW DATA SEQUENCE ESCDVSPIFV NGLTTIPDPA VQSITKNLVA LKGPLATPIG XXXRSLNLTL DATA SEQUENCE RKTFGLFANV RPAKSIEGFK TTYENVDLVL IRENTEGEYS GIEHIVCPGV DATA SEQUENCE VQSIKLITRD ASERVIRYAF EYARAIGRPR VIVVHKSTIQ RLADGLFVNV DATA SEQUENCE AKELSKEYPD LTLETELIDN SVLKVVTNPS AYTDAVSVCP NLYGDILSDL DATA SEQUENCE NSGLSAGSLG LTPSANIGHK ISIFEAVHGS APDIAGQDKA NPTALLLSSV DATA SEQUENCE XXLNHXGLTN HADQIQNAVL STIASGPENR TGDLAGTATT SSFTEAVIKR DATA SEQUENCE L 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.594 176.600 -0.009 0.000 0.988 4 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 4 K CB 0.000 32.505 32.500 0.009 0.000 1.064 5 Q N 1.023 120.826 119.800 0.005 0.000 2.248 5 Q HA 0.473 4.813 4.340 -0.000 0.000 0.263 5 Q C -2.539 173.470 176.000 0.016 0.000 1.007 5 Q CA -1.896 53.912 55.803 0.008 0.000 0.877 5 Q CB 0.905 29.657 28.738 0.025 0.000 1.315 5 Q HN 0.167 nan 8.270 nan 0.000 0.454 6 P HA -0.036 nan 4.420 nan 0.000 0.262 6 P C 0.202 177.555 177.300 0.088 0.000 1.199 6 P CA 0.377 63.458 63.100 -0.031 0.000 0.763 6 P CB 0.669 32.200 31.700 -0.282 0.000 0.790 7 S N 4.321 120.086 115.700 0.108 0.000 2.407 7 S HA -0.184 4.286 4.470 -0.000 0.000 0.235 7 S C 1.735 176.461 174.600 0.210 0.000 1.036 7 S CA 1.025 59.312 58.200 0.145 0.000 1.013 7 S CB -0.591 62.694 63.200 0.142 0.000 0.820 7 S HN 0.297 nan 8.310 nan 0.000 0.476 8 I N 1.147 121.875 120.570 0.264 0.000 2.202 8 I HA -0.039 4.131 4.170 -0.000 0.000 0.242 8 I C 2.144 178.503 176.117 0.405 0.000 1.091 8 I CA 1.714 63.233 61.300 0.364 0.000 1.368 8 I CB -1.416 36.857 38.000 0.456 0.000 1.058 8 I HN 0.511 nan 8.210 nan 0.000 0.410 9 G N 1.488 110.560 108.800 0.453 0.000 3.936 9 G HA2 0.076 4.036 3.960 -0.000 0.000 0.296 9 G HA3 0.076 4.036 3.960 -0.000 0.000 0.296 9 G C 0.323 175.472 174.900 0.415 0.000 1.121 9 G CA -0.385 44.950 45.100 0.393 0.000 0.899 9 G HN 0.019 nan 8.290 nan 0.000 0.542 10 R N 0.637 121.313 120.500 0.293 0.000 2.504 10 R HA -0.057 4.283 4.340 -0.000 0.000 0.291 10 R C -0.353 176.054 176.300 0.177 0.000 0.974 10 R CA -0.293 55.917 56.100 0.183 0.000 1.077 10 R CB 0.052 30.435 30.300 0.138 0.000 0.926 10 R HN 0.513 nan 8.270 nan 0.000 0.407 11 Y N 1.685 121.905 120.300 -0.133 0.000 2.526 11 Y HA -0.059 4.490 4.550 -0.000 0.000 0.330 11 Y C 0.195 176.088 175.900 -0.011 0.000 1.156 11 Y CA 0.264 58.300 58.100 -0.106 0.000 1.419 11 Y CB 0.807 39.097 38.460 -0.284 0.000 1.250 11 Y HN 0.403 nan 8.280 nan 0.000 0.540 12 T N 7.146 121.505 114.554 -0.326 0.000 3.151 12 T HA 0.183 4.533 4.350 -0.000 0.000 0.332 12 T C 1.068 175.328 174.700 -0.732 0.000 1.245 12 T CA 0.039 61.916 62.100 -0.370 0.000 1.019 12 T CB 0.265 69.055 68.868 -0.129 0.000 1.109 12 T HN 1.032 nan 8.240 nan 0.000 0.621 13 G N 2.503 110.856 108.800 -0.745 0.000 2.509 13 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.180 13 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.180 13 G C 0.384 175.240 174.900 -0.073 0.000 1.446 13 G CA 0.525 45.347 45.100 -0.462 0.000 0.888 13 G HN 0.816 nan 8.290 nan 0.000 0.536 14 K N -0.320 120.096 120.400 0.027 0.000 5.946 14 K HA -0.115 4.205 4.320 -0.000 0.000 0.541 14 K C -2.830 173.669 176.600 -0.168 0.000 1.298 14 K CA 0.431 56.678 56.287 -0.066 0.000 1.487 14 K CB -1.441 31.028 32.500 -0.052 0.000 1.783 14 K HN 0.248 nan 8.250 nan 0.000 0.380 15 P HA 0.063 nan 4.420 nan 0.000 0.271 15 P C -0.287 176.853 177.300 -0.266 0.000 1.216 15 P CA -0.257 62.449 63.100 -0.657 0.000 0.776 15 P CB 0.469 31.680 31.700 -0.815 0.000 0.881 16 N N 4.885 123.485 118.700 -0.167 0.000 2.394 16 N HA -0.045 4.695 4.740 -0.000 0.000 0.277 16 N C -1.508 173.948 175.510 -0.091 0.000 1.346 16 N CA -1.045 51.953 53.050 -0.086 0.000 0.910 16 N CB -0.242 38.217 38.487 -0.046 0.000 1.201 16 N HN 0.196 nan 8.380 nan 0.000 0.488 17 P HA -0.234 nan 4.420 nan 0.000 0.217 17 P C 1.255 178.523 177.300 -0.054 0.000 1.148 17 P CA 1.454 64.514 63.100 -0.067 0.000 0.834 17 P CB 0.070 31.741 31.700 -0.047 0.000 0.783 18 S N -2.332 113.343 115.700 -0.042 0.000 2.387 18 S HA -0.036 4.433 4.470 -0.000 0.000 0.226 18 S C 0.899 175.476 174.600 -0.038 0.000 1.026 18 S CA 0.974 59.154 58.200 -0.033 0.000 0.972 18 S CB -1.138 62.049 63.200 -0.021 0.000 0.814 18 S HN 0.113 nan 8.310 nan 0.000 0.477 19 T N -0.022 114.503 114.554 -0.049 0.000 2.940 19 T HA 0.650 5.000 4.350 -0.000 0.000 0.288 19 T C 1.206 175.857 174.700 -0.082 0.000 1.033 19 T CA -0.357 61.710 62.100 -0.055 0.000 1.033 19 T CB 1.452 70.290 68.868 -0.049 0.000 1.079 19 T HN 0.185 nan 8.240 nan 0.000 0.496 20 G N 0.707 109.461 108.800 -0.077 0.000 2.535 20 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.218 20 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.218 20 G C 0.406 175.217 174.900 -0.148 0.000 1.122 20 G CA 0.495 45.536 45.100 -0.098 0.000 0.769 20 G HN 0.548 nan 8.290 nan 0.000 0.549 21 K N -0.736 119.585 120.400 -0.133 0.000 2.090 21 K HA 0.471 4.790 4.320 -0.000 0.000 0.249 21 K C -0.975 175.524 176.600 -0.168 0.000 0.995 21 K CA -0.716 55.498 56.287 -0.123 0.000 0.914 21 K CB 1.058 33.507 32.500 -0.084 0.000 1.057 21 K HN 0.136 nan 8.250 nan 0.000 0.462 22 Y N 0.322 120.588 120.300 -0.058 0.000 2.335 22 Y HA 0.143 4.693 4.550 -0.000 0.000 0.323 22 Y C 0.598 176.476 175.900 -0.037 0.000 1.224 22 Y CA -0.394 57.701 58.100 -0.009 0.000 1.241 22 Y CB 1.359 39.842 38.460 0.040 0.000 1.235 22 Y HN 0.489 nan 8.280 nan 0.000 0.492 23 T N 0.469 115.142 114.554 0.200 0.000 2.767 23 T HA 0.656 5.006 4.350 -0.000 0.000 0.284 23 T C -0.792 174.005 174.700 0.160 0.000 0.973 23 T CA -0.783 61.393 62.100 0.127 0.000 0.996 23 T CB 0.925 69.860 68.868 0.113 0.000 0.927 23 T HN 0.329 nan 8.240 nan 0.000 0.456 24 V N 2.704 122.712 119.914 0.156 0.000 2.525 24 V HA 0.380 4.500 4.120 -0.000 0.000 0.299 24 V C 0.143 176.458 176.094 0.367 0.000 1.034 24 V CA -0.954 61.495 62.300 0.248 0.000 0.863 24 V CB 2.119 34.128 31.823 0.309 0.000 0.999 24 V HN 1.081 nan 8.190 nan 0.000 0.423 25 S N 3.633 119.472 115.700 0.231 0.000 2.562 25 S HA 0.349 4.819 4.470 -0.000 0.000 0.281 25 S C 0.333 175.048 174.600 0.192 0.000 1.333 25 S CA -0.065 58.252 58.200 0.195 0.000 1.052 25 S CB 0.934 64.180 63.200 0.076 0.000 0.884 25 S HN 0.656 nan 8.310 nan 0.000 0.506 26 F N 2.181 122.154 119.950 0.039 0.000 2.287 26 F HA 0.411 4.937 4.527 -0.000 0.000 0.276 26 F C 0.522 176.255 175.800 -0.111 0.000 1.047 26 F CA -0.053 57.878 58.000 -0.115 0.000 1.194 26 F CB 0.069 38.923 39.000 -0.242 0.000 1.118 26 F HN 0.543 nan 8.300 nan 0.000 0.556 27 I N 1.602 122.265 120.570 0.155 0.000 6.907 27 I HA -0.281 3.889 4.170 -0.000 0.000 0.126 27 I C 0.741 176.935 176.117 0.129 0.000 1.831 27 I CA 0.265 61.607 61.300 0.070 0.000 2.040 27 I CB -1.177 36.798 38.000 -0.041 0.000 3.562 27 I HN 0.406 nan 8.210 nan 0.000 0.170 28 E N 2.759 123.129 120.200 0.283 0.000 2.171 28 E HA -0.050 4.300 4.350 -0.000 0.000 0.197 28 E C 1.566 178.228 176.600 0.104 0.000 0.997 28 E CA 1.041 57.602 56.400 0.268 0.000 0.810 28 E CB 0.034 29.787 29.700 0.088 0.000 0.738 28 E HN 0.920 nan 8.360 nan 0.000 0.467 29 G N 1.957 110.790 108.800 0.054 0.000 2.796 29 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.226 29 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.226 29 G C -0.747 174.167 174.900 0.024 0.000 1.381 29 G CA -0.034 45.080 45.100 0.023 0.000 0.867 29 G HN 0.290 nan 8.290 nan 0.000 0.552 30 D N -0.538 119.872 120.400 0.017 0.000 2.506 30 D HA 0.790 5.430 4.640 -0.000 0.000 0.254 30 D C 1.221 177.531 176.300 0.016 0.000 1.089 30 D CA 0.791 54.800 54.000 0.015 0.000 1.050 30 D CB 0.694 41.502 40.800 0.013 0.000 1.221 30 D HN 2.036 nan 8.370 nan 0.000 0.589 31 G N 0.325 109.131 108.800 0.010 0.000 2.531 31 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.274 31 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.274 31 G C 0.874 175.777 174.900 0.004 0.000 1.159 31 G CA 0.284 45.389 45.100 0.007 0.000 0.969 31 G HN 1.193 nan 8.290 nan 0.000 0.554 32 I N 0.658 121.231 120.570 0.004 0.000 3.334 32 I HA 0.359 4.529 4.170 -0.000 0.000 0.282 32 I C 2.190 178.317 176.117 0.016 0.000 1.313 32 I CA 1.401 62.698 61.300 -0.005 0.000 1.396 32 I CB -0.820 37.159 38.000 -0.034 0.000 1.054 32 I HN 0.714 nan 8.210 nan 0.000 0.495 33 G N 2.684 111.503 108.800 0.031 0.000 2.545 33 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.217 33 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.217 33 G C -0.426 174.494 174.900 0.035 0.000 1.218 33 G CA 1.225 46.351 45.100 0.044 0.000 0.787 33 G HN 0.380 nan 8.290 nan 0.000 0.571 34 P HA -0.141 nan 4.420 nan 0.000 0.214 34 P C 1.812 179.092 177.300 -0.033 0.000 1.169 34 P CA 2.002 65.090 63.100 -0.020 0.000 0.908 34 P CB -0.216 31.471 31.700 -0.021 0.000 0.791 35 E N -0.544 119.644 120.200 -0.019 0.000 2.047 35 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 35 E C 2.241 178.835 176.600 -0.010 0.000 0.987 35 E CA 0.855 57.243 56.400 -0.019 0.000 0.799 35 E CB -1.208 28.482 29.700 -0.016 0.000 0.752 35 E HN 0.186 nan 8.360 nan 0.000 0.449 36 I N 1.370 121.941 120.570 0.002 0.000 2.423 36 I HA -0.252 3.918 4.170 -0.000 0.000 0.254 36 I C 1.887 178.026 176.117 0.036 0.000 1.151 36 I CA 0.866 62.179 61.300 0.021 0.000 1.421 36 I CB 0.067 38.091 38.000 0.039 0.000 1.079 36 I HN 0.076 nan 8.210 nan 0.000 0.431 37 S N 0.863 116.578 115.700 0.025 0.000 2.325 37 S HA -0.193 4.277 4.470 -0.000 0.000 0.214 37 S C 1.804 176.294 174.600 -0.184 0.000 1.031 37 S CA 1.653 59.865 58.200 0.020 0.000 0.972 37 S CB -0.146 63.047 63.200 -0.011 0.000 0.908 37 S HN 0.478 nan 8.310 nan 0.000 0.453 38 K N 1.477 121.756 120.400 -0.202 0.000 2.280 38 K HA 0.026 4.346 4.320 -0.000 0.000 0.202 38 K C 2.019 178.577 176.600 -0.070 0.000 1.047 38 K CA 1.525 57.698 56.287 -0.190 0.000 0.942 38 K CB -0.384 32.034 32.500 -0.136 0.000 0.739 38 K HN 0.195 nan 8.250 nan 0.000 0.457 39 S N 0.295 115.982 115.700 -0.021 0.000 2.374 39 S HA -0.129 4.341 4.470 -0.000 0.000 0.227 39 S C 1.822 176.464 174.600 0.071 0.000 1.037 39 S CA 1.531 59.758 58.200 0.044 0.000 1.024 39 S CB -0.331 62.910 63.200 0.069 0.000 0.861 39 S HN 0.274 nan 8.310 nan 0.000 0.456 40 V N 1.343 121.275 119.914 0.030 0.000 2.407 40 V HA -0.038 4.082 4.120 -0.000 0.000 0.245 40 V C 2.487 178.625 176.094 0.073 0.000 1.041 40 V CA 1.732 64.057 62.300 0.041 0.000 1.040 40 V CB -0.650 31.137 31.823 -0.059 0.000 0.671 40 V HN 0.422 nan 8.190 nan 0.000 0.455 41 K N 0.307 120.681 120.400 -0.045 0.000 2.063 41 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 41 K C 2.268 179.028 176.600 0.267 0.000 1.048 41 K CA 1.512 57.879 56.287 0.132 0.000 0.928 41 K CB -0.202 32.236 32.500 -0.103 0.000 0.713 41 K HN 0.416 nan 8.250 nan 0.000 0.442 42 K N 0.705 121.197 120.400 0.153 0.000 1.985 42 K HA -0.105 4.215 4.320 -0.000 0.000 0.210 42 K C 2.159 178.875 176.600 0.194 0.000 1.047 42 K CA 1.401 57.777 56.287 0.148 0.000 0.932 42 K CB -0.311 32.243 32.500 0.091 0.000 0.716 42 K HN 0.134 nan 8.250 nan 0.000 0.439 43 I N 0.452 121.150 120.570 0.215 0.000 2.315 43 I HA -0.284 3.885 4.170 -0.000 0.000 0.251 43 I C 2.241 178.547 176.117 0.316 0.000 1.125 43 I CA 1.260 62.699 61.300 0.232 0.000 1.392 43 I CB -0.304 37.843 38.000 0.245 0.000 1.065 43 I HN 0.017 nan 8.210 nan 0.000 0.424 44 F N 0.922 120.978 119.950 0.175 0.000 2.128 44 F HA -0.216 4.311 4.527 -0.000 0.000 0.295 44 F C 2.993 178.870 175.800 0.128 0.000 1.100 44 F CA 1.583 59.699 58.000 0.193 0.000 1.260 44 F CB -0.887 38.329 39.000 0.360 0.000 1.009 44 F HN 0.075 nan 8.300 nan 0.000 0.476 45 S N 0.401 116.285 115.700 0.307 0.000 2.369 45 S HA -0.299 4.170 4.470 -0.000 0.000 0.225 45 S C 2.384 177.045 174.600 0.102 0.000 1.043 45 S CA 1.844 60.143 58.200 0.165 0.000 1.074 45 S CB -0.947 62.343 63.200 0.151 0.000 0.962 45 S HN 0.313 nan 8.310 nan 0.000 0.433 46 A N 1.671 124.552 122.820 0.102 0.000 1.917 46 A HA 0.118 4.438 4.320 -0.000 0.000 0.219 46 A C 2.422 180.035 177.584 0.048 0.000 1.182 46 A CA 2.160 54.236 52.037 0.065 0.000 0.633 46 A CB -1.458 17.578 19.000 0.060 0.000 0.819 46 A HN 1.175 nan 8.150 nan 0.000 0.448 47 A N -1.292 121.557 122.820 0.048 0.000 2.238 47 A HA 0.234 4.553 4.320 -0.000 0.000 0.208 47 A C 0.638 178.275 177.584 0.089 0.000 1.177 47 A CA 0.586 52.647 52.037 0.040 0.000 0.804 47 A CB -0.418 18.592 19.000 0.017 0.000 0.823 47 A HN 0.593 nan 8.150 nan 0.000 0.482 48 N N -1.121 117.616 118.700 0.062 0.000 2.758 48 N HA -0.128 4.611 4.740 -0.000 0.000 0.248 48 N C -0.007 175.518 175.510 0.023 0.000 1.076 48 N CA 1.024 54.112 53.050 0.063 0.000 0.696 48 N CB -2.526 36.013 38.487 0.087 0.000 0.979 48 N HN 0.855 nan 8.380 nan 0.000 0.550 49 V N -2.192 117.646 119.914 -0.127 0.000 2.521 49 V HA 0.321 4.441 4.120 -0.000 0.000 0.286 49 V C -1.366 174.587 176.094 -0.236 0.000 1.034 49 V CA -1.274 60.786 62.300 -0.399 0.000 1.045 49 V CB 0.769 32.301 31.823 -0.486 0.000 0.974 49 V HN -0.060 nan 8.190 nan 0.000 0.480 50 P HA 0.278 nan 4.420 nan 0.000 0.272 50 P C -0.401 176.890 177.300 -0.015 0.000 1.542 50 P CA 0.794 63.858 63.100 -0.061 0.000 0.846 50 P CB -0.535 31.204 31.700 0.066 0.000 1.782 51 I N 0.867 121.351 120.570 -0.144 0.000 2.512 51 I HA 0.205 4.375 4.170 -0.000 0.000 0.287 51 I C 0.227 176.062 176.117 -0.470 0.000 1.069 51 I CA -0.869 60.266 61.300 -0.275 0.000 1.056 51 I CB 2.579 40.343 38.000 -0.393 0.000 1.229 51 I HN 0.007 nan 8.210 nan 0.000 0.429 52 E N 5.395 125.371 120.200 -0.372 0.000 2.179 52 E HA 0.359 4.708 4.350 -0.000 0.000 0.275 52 E C -1.808 174.620 176.600 -0.286 0.000 0.945 52 E CA -0.795 55.410 56.400 -0.324 0.000 0.792 52 E CB 1.458 31.091 29.700 -0.111 0.000 1.125 52 E HN 0.411 nan 8.360 nan 0.000 0.397 53 W N 1.972 123.316 121.300 0.074 0.000 2.331 53 W HA 0.208 4.868 4.660 -0.000 0.000 0.306 53 W C 0.355 176.913 176.519 0.065 0.000 1.162 53 W CA -0.659 56.734 57.345 0.080 0.000 1.232 53 W CB 1.124 30.595 29.460 0.018 0.000 1.235 53 W HN 0.616 nan 8.180 nan 0.000 0.479 54 E N 3.251 123.668 120.200 0.360 0.000 2.490 54 E HA 0.122 4.472 4.350 -0.000 0.000 0.232 54 E C 0.119 176.846 176.600 0.212 0.000 1.091 54 E CA -0.327 56.207 56.400 0.223 0.000 1.050 54 E CB 0.159 29.958 29.700 0.165 0.000 1.342 54 E HN 0.382 nan 8.360 nan 0.000 0.454 55 S N 1.590 117.406 115.700 0.194 0.000 2.552 55 S HA 0.131 4.601 4.470 -0.000 0.000 0.289 55 S C 0.288 174.959 174.600 0.118 0.000 1.304 55 S CA -0.455 57.843 58.200 0.163 0.000 1.063 55 S CB 0.058 63.304 63.200 0.076 0.000 0.848 55 S HN 0.505 nan 8.310 nan 0.000 0.499 56 C N 1.414 120.782 119.300 0.113 0.000 3.080 56 C HA 0.832 5.292 4.460 -0.000 0.000 0.307 56 C C -0.903 174.131 174.990 0.073 0.000 1.311 56 C CA -1.025 58.045 59.018 0.086 0.000 1.533 56 C CB 0.899 28.693 27.740 0.089 0.000 1.970 56 C HN 0.879 nan 8.230 nan 0.000 0.467 57 D N 0.349 120.787 120.400 0.063 0.000 2.344 57 D HA 0.514 5.154 4.640 -0.000 0.000 0.239 57 D C 0.651 176.983 176.300 0.053 0.000 1.064 57 D CA -0.620 53.411 54.000 0.053 0.000 0.829 57 D CB 1.743 42.570 40.800 0.045 0.000 1.129 57 D HN 0.693 nan 8.370 nan 0.000 0.506 58 V N 1.097 121.040 119.914 0.047 0.000 3.596 58 V HA 0.251 4.371 4.120 -0.000 0.000 0.289 58 V C 0.768 176.878 176.094 0.027 0.000 1.336 58 V CA -0.554 61.773 62.300 0.044 0.000 1.137 58 V CB -0.702 31.150 31.823 0.047 0.000 0.966 58 V HN 0.412 nan 8.190 nan 0.000 0.428 59 S N 3.627 119.347 115.700 0.033 0.000 2.673 59 S HA 0.179 4.649 4.470 -0.000 0.000 0.308 59 S C -2.044 172.577 174.600 0.036 0.000 1.246 59 S CA -0.007 58.216 58.200 0.039 0.000 1.077 59 S CB 0.242 63.470 63.200 0.047 0.000 0.814 59 S HN 0.475 nan 8.310 nan 0.000 0.503 60 P HA 0.284 nan 4.420 nan 0.000 0.279 60 P C -0.057 177.263 177.300 0.034 0.000 1.239 60 P CA -0.376 62.698 63.100 -0.044 0.000 0.789 60 P CB 0.435 32.040 31.700 -0.159 0.000 0.933 61 I N 1.261 121.816 120.570 -0.024 0.000 3.468 61 I HA 0.281 4.451 4.170 -0.000 0.000 0.276 61 I C 0.435 176.543 176.117 -0.015 0.000 1.182 61 I CA -0.275 61.074 61.300 0.081 0.000 0.881 61 I CB 0.226 38.243 38.000 0.030 0.000 1.609 61 I HN 0.222 nan 8.210 nan 0.000 0.780 62 F N 0.756 120.700 119.950 -0.010 0.000 2.541 62 F HA 0.251 4.778 4.527 -0.000 0.000 0.368 62 F C -0.327 175.467 175.800 -0.011 0.000 1.530 62 F CA -0.425 57.568 58.000 -0.012 0.000 1.102 62 F CB 0.897 39.890 39.000 -0.010 0.000 1.382 62 F HN -0.057 nan 8.300 nan 0.000 0.541 63 V N 2.167 122.119 119.914 0.063 0.000 2.452 63 V HA -0.102 4.018 4.120 -0.000 0.000 0.286 63 V C 0.382 176.495 176.094 0.032 0.000 0.995 63 V CA 0.840 63.162 62.300 0.037 0.000 1.116 63 V CB -0.795 31.028 31.823 -0.000 0.000 0.954 63 V HN 0.829 nan 8.190 nan 0.000 0.473 64 N N 3.950 122.680 118.700 0.049 0.000 2.816 64 N HA -0.196 4.544 4.740 -0.000 0.000 0.247 64 N C 1.140 176.685 175.510 0.058 0.000 1.100 64 N CA 0.505 53.579 53.050 0.040 0.000 0.687 64 N CB -1.246 37.251 38.487 0.016 0.000 1.003 64 N HN 1.155 nan 8.380 nan 0.000 0.554 65 G N -0.441 108.424 108.800 0.109 0.000 2.494 65 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.252 65 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.252 65 G C 0.230 175.233 174.900 0.172 0.000 1.025 65 G CA 0.766 45.959 45.100 0.155 0.000 0.638 65 G HN 0.583 nan 8.290 nan 0.000 0.544 66 L N 3.183 124.441 121.223 0.059 0.000 2.313 66 L HA 0.558 4.898 4.340 -0.000 0.000 0.282 66 L C 1.042 177.816 176.870 -0.160 0.000 1.092 66 L CA 0.810 55.634 54.840 -0.027 0.000 0.831 66 L CB 0.184 42.221 42.059 -0.036 0.000 1.159 66 L HN 0.508 nan 8.230 nan 0.000 0.442 67 T N 2.621 116.976 114.554 -0.333 0.000 2.829 67 T HA 0.205 4.555 4.350 -0.000 0.000 0.293 67 T C 0.345 174.809 174.700 -0.393 0.000 0.970 67 T CA -0.232 61.452 62.100 -0.693 0.000 1.168 67 T CB -0.014 68.352 68.868 -0.837 0.000 0.911 67 T HN 0.772 nan 8.240 nan 0.000 0.535 68 T N 4.129 118.472 114.554 -0.351 0.000 2.949 68 T HA 0.611 4.960 4.350 -0.000 0.000 0.287 68 T C -0.189 174.397 174.700 -0.190 0.000 1.034 68 T CA -0.740 61.231 62.100 -0.214 0.000 1.018 68 T CB 1.236 70.021 68.868 -0.139 0.000 1.135 68 T HN 0.861 nan 8.240 nan 0.000 0.532 69 I N 1.682 122.163 120.570 -0.150 0.000 2.377 69 I HA 0.523 4.693 4.170 -0.000 0.000 0.293 69 I C -2.721 173.364 176.117 -0.053 0.000 0.987 69 I CA -2.455 58.786 61.300 -0.098 0.000 1.185 69 I CB 1.119 39.060 38.000 -0.098 0.000 1.341 69 I HN 0.297 nan 8.210 nan 0.000 0.455 70 P HA -0.006 nan 4.420 nan 0.000 0.264 70 P C -0.221 177.095 177.300 0.026 0.000 1.173 70 P CA 0.385 63.493 63.100 0.014 0.000 0.761 70 P CB 0.500 32.219 31.700 0.033 0.000 0.794 71 D N 4.048 124.463 120.400 0.026 0.000 2.104 71 D HA -0.130 4.510 4.640 -0.000 0.000 0.194 71 D C -0.621 175.713 176.300 0.058 0.000 0.994 71 D CA 1.769 55.791 54.000 0.037 0.000 0.830 71 D CB -1.625 39.192 40.800 0.030 0.000 0.959 71 D HN 0.376 nan 8.370 nan 0.000 0.452 72 P HA -0.229 nan 4.420 nan 0.000 0.218 72 P C 1.078 178.428 177.300 0.084 0.000 1.165 72 P CA 2.488 65.626 63.100 0.063 0.000 0.922 72 P CB -0.121 31.613 31.700 0.056 0.000 0.794 73 A N -1.333 121.544 122.820 0.095 0.000 1.968 73 A HA -0.091 4.228 4.320 -0.000 0.000 0.217 73 A C 2.325 180.032 177.584 0.205 0.000 1.169 73 A CA 1.411 53.526 52.037 0.129 0.000 0.638 73 A CB -1.493 17.582 19.000 0.126 0.000 0.812 73 A HN 0.026 nan 8.150 nan 0.000 0.446 74 V N 0.513 120.547 119.914 0.199 0.000 2.237 74 V HA -0.293 3.827 4.120 -0.000 0.000 0.245 74 V C 2.761 178.995 176.094 0.234 0.000 1.046 74 V CA 2.102 64.563 62.300 0.269 0.000 1.007 74 V CB -0.905 30.978 31.823 0.100 0.000 0.638 74 V HN 0.591 nan 8.190 nan 0.000 0.445 75 Q N 0.093 119.978 119.800 0.142 0.000 2.077 75 Q HA -0.248 4.091 4.340 -0.000 0.000 0.206 75 Q C 2.513 178.582 176.000 0.114 0.000 0.989 75 Q CA 2.268 58.139 55.803 0.115 0.000 0.853 75 Q CB -1.109 27.679 28.738 0.082 0.000 0.907 75 Q HN 0.645 nan 8.270 nan 0.000 0.418 76 S N 0.481 116.246 115.700 0.109 0.000 2.353 76 S HA -0.128 4.342 4.470 -0.000 0.000 0.222 76 S C 2.026 176.673 174.600 0.078 0.000 1.035 76 S CA 1.079 59.335 58.200 0.094 0.000 1.025 76 S CB -0.188 63.068 63.200 0.094 0.000 0.902 76 S HN 0.369 nan 8.310 nan 0.000 0.440 77 I N 0.970 121.575 120.570 0.059 0.000 2.500 77 I HA -0.090 4.079 4.170 -0.000 0.000 0.252 77 I C 2.409 178.500 176.117 -0.043 0.000 1.142 77 I CA 1.347 62.596 61.300 -0.085 0.000 1.451 77 I CB -0.659 37.104 38.000 -0.395 0.000 1.093 77 I HN 0.377 nan 8.210 nan 0.000 0.430 78 T N 0.490 115.111 114.554 0.112 0.000 2.867 78 T HA -0.162 4.188 4.350 -0.000 0.000 0.268 78 T C 1.803 176.570 174.700 0.111 0.000 1.057 78 T CA 0.960 63.150 62.100 0.150 0.000 1.136 78 T CB -0.074 68.917 68.868 0.204 0.000 0.874 78 T HN 0.295 nan 8.240 nan 0.000 0.466 79 K N 1.789 122.249 120.400 0.101 0.000 1.969 79 K HA -0.070 4.250 4.320 -0.000 0.000 0.220 79 K C 0.251 176.916 176.600 0.109 0.000 1.040 79 K CA 0.973 57.316 56.287 0.094 0.000 0.981 79 K CB -0.282 32.269 32.500 0.086 0.000 0.746 79 K HN 0.253 nan 8.250 nan 0.000 0.444 80 N N 2.772 121.543 118.700 0.118 0.000 2.434 80 N HA -0.061 4.679 4.740 -0.000 0.000 0.268 80 N C 0.395 176.010 175.510 0.174 0.000 1.256 80 N CA 0.332 53.482 53.050 0.167 0.000 0.914 80 N CB 0.534 39.115 38.487 0.157 0.000 1.088 80 N HN 0.299 nan 8.380 nan 0.000 0.478 81 L N 1.359 122.750 121.223 0.281 0.000 2.762 81 L HA 0.094 4.434 4.340 -0.000 0.000 0.250 81 L C 0.003 177.007 176.870 0.224 0.000 1.160 81 L CA 0.107 55.109 54.840 0.269 0.000 0.951 81 L CB -0.173 42.095 42.059 0.348 0.000 1.148 81 L HN 0.262 nan 8.230 nan 0.000 0.424 82 V N -0.831 119.164 119.914 0.136 0.000 3.048 82 V HA 0.776 4.895 4.120 -0.000 0.000 0.303 82 V C -0.845 175.270 176.094 0.034 0.000 1.214 82 V CA -0.675 61.670 62.300 0.075 0.000 0.984 82 V CB 2.240 34.059 31.823 -0.006 0.000 1.054 82 V HN 0.097 nan 8.190 nan 0.000 0.430 83 A N 3.240 126.069 122.820 0.015 0.000 2.587 83 A HA 0.952 5.272 4.320 -0.000 0.000 0.293 83 A C -1.835 175.722 177.584 -0.046 0.000 1.087 83 A CA -0.549 51.466 52.037 -0.037 0.000 0.692 83 A CB 1.931 20.848 19.000 -0.140 0.000 1.291 83 A HN 1.225 nan 8.150 nan 0.000 0.407 84 L N 1.712 122.806 121.223 -0.215 0.000 2.454 84 L HA 0.503 4.843 4.340 -0.000 0.000 0.258 84 L C -0.122 176.381 176.870 -0.612 0.000 1.025 84 L CA -0.226 54.385 54.840 -0.380 0.000 0.901 84 L CB 0.657 42.391 42.059 -0.542 0.000 1.210 84 L HN 0.703 nan 8.230 nan 0.000 0.457 85 K N 2.617 122.797 120.400 -0.366 0.000 2.143 85 K HA 0.837 5.157 4.320 -0.000 0.000 0.272 85 K C 0.196 176.630 176.600 -0.276 0.000 1.001 85 K CA -0.449 55.649 56.287 -0.316 0.000 0.915 85 K CB 1.601 33.991 32.500 -0.183 0.000 1.047 85 K HN 0.456 nan 8.250 nan 0.000 0.458 86 G N 1.923 110.596 108.800 -0.212 0.000 2.543 86 G HA2 0.430 4.390 3.960 -0.000 0.000 0.267 86 G HA3 0.430 4.390 3.960 -0.000 0.000 0.267 86 G C -2.546 172.290 174.900 -0.106 0.000 1.406 86 G CA -1.542 43.478 45.100 -0.134 0.000 1.048 86 G HN 0.535 nan 8.290 nan 0.000 0.548 87 P HA 0.451 nan 4.420 nan 0.000 0.279 87 P C -1.029 176.260 177.300 -0.019 0.000 1.239 87 P CA -0.328 62.742 63.100 -0.049 0.000 0.789 87 P CB 1.271 32.987 31.700 0.026 0.000 0.933 88 L N 0.130 121.340 121.223 -0.023 0.000 2.350 88 L HA 0.909 5.249 4.340 -0.000 0.000 0.260 88 L C 0.314 177.182 176.870 -0.004 0.000 1.015 88 L CA -1.547 53.288 54.840 -0.008 0.000 0.821 88 L CB 0.116 42.169 42.059 -0.009 0.000 1.370 88 L HN 0.310 nan 8.230 nan 0.000 0.416 89 A N -0.294 122.528 122.820 0.004 0.000 2.311 89 A HA 0.641 4.960 4.320 -0.000 0.000 0.272 89 A C 0.262 177.849 177.584 0.005 0.000 1.438 89 A CA 0.038 52.078 52.037 0.006 0.000 0.819 89 A CB -0.282 18.724 19.000 0.010 0.000 1.336 89 A HN 0.782 nan 8.150 nan 0.000 0.528 90 T N 2.195 116.755 114.554 0.009 0.000 3.336 90 T HA 0.449 4.799 4.350 -0.000 0.000 0.384 90 T C -2.412 172.302 174.700 0.024 0.000 1.704 90 T CA -0.579 61.528 62.100 0.011 0.000 1.334 90 T CB -0.372 68.498 68.868 0.004 0.000 1.131 90 T HN 0.503 nan 8.240 nan 0.000 0.684 91 P HA -0.119 nan 4.420 nan 0.000 0.268 91 P C 0.831 178.172 177.300 0.069 0.000 1.140 91 P CA 0.240 63.379 63.100 0.063 0.000 0.751 91 P CB 0.287 32.041 31.700 0.091 0.000 0.740 92 I N 0.035 120.638 120.570 0.055 0.000 3.330 92 I HA 0.250 4.420 4.170 -0.000 0.000 0.299 92 I C 1.016 177.127 176.117 -0.011 0.000 1.142 92 I CA 0.160 61.472 61.300 0.020 0.000 1.406 92 I CB -1.658 36.344 38.000 0.003 0.000 1.085 92 I HN 0.540 nan 8.210 nan 0.000 0.589 98 S N 0.809 116.484 115.700 -0.042 0.000 4.466 98 S HA -0.201 4.269 4.470 -0.000 0.000 0.529 98 S C 1.387 175.953 174.600 -0.057 0.000 1.031 98 S CA 0.758 58.932 58.200 -0.044 0.000 0.906 98 S CB 0.068 63.239 63.200 -0.047 0.000 1.279 98 S HN 0.500 nan 8.310 nan 0.000 0.417 99 L N 5.708 126.903 121.223 -0.047 0.000 2.012 99 L HA -0.072 4.268 4.340 -0.000 0.000 0.210 99 L C 1.932 178.773 176.870 -0.048 0.000 1.073 99 L CA 2.403 57.211 54.840 -0.054 0.000 0.748 99 L CB -0.856 41.184 42.059 -0.032 0.000 0.891 99 L HN 0.789 nan 8.230 nan 0.000 0.431 100 N N -0.760 117.915 118.700 -0.041 0.000 2.309 100 N HA -0.146 4.594 4.740 -0.000 0.000 0.182 100 N C 1.726 177.213 175.510 -0.038 0.000 1.018 100 N CA 1.096 54.122 53.050 -0.040 0.000 0.876 100 N CB -0.361 38.100 38.487 -0.044 0.000 0.972 100 N HN 0.340 nan 8.380 nan 0.000 0.434 101 L N 0.886 122.083 121.223 -0.042 0.000 2.023 101 L HA -0.048 4.292 4.340 -0.000 0.000 0.205 101 L C 1.340 178.179 176.870 -0.052 0.000 1.073 101 L CA 1.715 56.531 54.840 -0.039 0.000 0.745 101 L CB -1.375 40.659 42.059 -0.041 0.000 0.900 101 L HN 0.254 nan 8.230 nan 0.000 0.435 102 T N -1.563 112.947 114.554 -0.074 0.000 3.098 102 T HA -0.119 4.231 4.350 -0.000 0.000 0.266 102 T C 1.822 176.455 174.700 -0.112 0.000 1.145 102 T CA 0.426 62.464 62.100 -0.104 0.000 1.092 102 T CB -0.259 68.527 68.868 -0.137 0.000 0.908 102 T HN 0.148 nan 8.240 nan 0.000 0.526 103 L N 0.930 122.116 121.223 -0.061 0.000 2.162 103 L HA 0.280 4.619 4.340 -0.000 0.000 0.205 103 L C 2.616 179.514 176.870 0.048 0.000 1.086 103 L CA 1.259 56.100 54.840 0.002 0.000 0.778 103 L CB -0.477 41.607 42.059 0.043 0.000 0.928 103 L HN 0.137 nan 8.230 nan 0.000 0.446 104 R N -0.951 119.553 120.500 0.007 0.000 2.093 104 R HA -0.070 4.270 4.340 -0.000 0.000 0.224 104 R C 2.135 178.440 176.300 0.009 0.000 1.101 104 R CA 0.862 56.972 56.100 0.017 0.000 0.979 104 R CB -0.152 30.142 30.300 -0.012 0.000 0.877 104 R HN 0.253 nan 8.270 nan 0.000 0.441 105 K N 0.166 120.545 120.400 -0.035 0.000 2.155 105 K HA -0.073 4.247 4.320 -0.000 0.000 0.203 105 K C 1.990 178.535 176.600 -0.092 0.000 1.052 105 K CA 1.723 57.984 56.287 -0.044 0.000 0.948 105 K CB 0.048 32.516 32.500 -0.053 0.000 0.728 105 K HN 0.267 nan 8.250 nan 0.000 0.448 106 T N -2.428 112.000 114.554 -0.210 0.000 3.088 106 T HA 0.029 4.379 4.350 -0.000 0.000 0.259 106 T C 1.153 175.558 174.700 -0.491 0.000 1.122 106 T CA 0.446 62.312 62.100 -0.390 0.000 1.095 106 T CB -0.065 68.450 68.868 -0.588 0.000 0.930 106 T HN 0.076 nan 8.240 nan 0.000 0.508 107 F N 0.780 120.727 119.950 -0.004 0.000 2.729 107 F HA 0.473 5.000 4.527 -0.000 0.000 0.315 107 F C 1.665 177.476 175.800 0.019 0.000 1.102 107 F CA -0.571 57.431 58.000 0.003 0.000 1.204 107 F CB 0.693 39.678 39.000 -0.025 0.000 1.052 107 F HN 0.281 nan 8.300 nan 0.000 0.551 108 G N 2.264 111.164 108.800 0.167 0.000 2.305 108 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.287 108 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.287 108 G C 0.049 175.046 174.900 0.161 0.000 1.036 108 G CA -0.117 45.093 45.100 0.182 0.000 0.887 108 G HN 0.311 nan 8.290 nan 0.000 0.505 109 L N -0.648 120.608 121.223 0.054 0.000 2.380 109 L HA 0.571 4.911 4.340 -0.000 0.000 0.273 109 L C 1.432 178.257 176.870 -0.075 0.000 1.138 109 L CA -0.391 54.368 54.840 -0.135 0.000 0.832 109 L CB 0.390 42.353 42.059 -0.159 0.000 1.124 109 L HN 0.322 nan 8.230 nan 0.000 0.454 110 F N 0.115 119.976 119.950 -0.148 0.000 2.925 110 F HA 0.646 5.173 4.527 -0.000 0.000 0.355 110 F C 0.187 175.881 175.800 -0.176 0.000 1.073 110 F CA -0.767 57.153 58.000 -0.133 0.000 1.127 110 F CB 0.118 39.053 39.000 -0.109 0.000 1.123 110 F HN 0.262 nan 8.300 nan 0.000 0.551 111 A N 1.329 123.864 122.820 -0.476 0.000 2.375 111 A HA 0.607 4.927 4.320 -0.000 0.000 0.295 111 A C -1.483 175.847 177.584 -0.423 0.000 1.066 111 A CA -0.564 51.258 52.037 -0.358 0.000 0.722 111 A CB 0.582 19.296 19.000 -0.476 0.000 1.206 111 A HN 0.187 nan 8.150 nan 0.000 0.435 112 N N 1.465 119.998 118.700 -0.278 0.000 2.419 112 N HA 0.472 5.212 4.740 -0.000 0.000 0.264 112 N C -0.853 174.499 175.510 -0.264 0.000 1.031 112 N CA 0.045 52.934 53.050 -0.268 0.000 0.951 112 N CB 1.171 39.547 38.487 -0.187 0.000 1.101 112 N HN 0.325 nan 8.380 nan 0.000 0.488 113 V N 4.786 124.522 119.914 -0.297 0.000 2.350 113 V HA 0.511 4.631 4.120 -0.000 0.000 0.276 113 V C 0.152 176.143 176.094 -0.171 0.000 1.028 113 V CA -0.679 61.461 62.300 -0.266 0.000 0.860 113 V CB 0.869 32.490 31.823 -0.337 0.000 0.990 113 V HN 0.492 nan 8.190 nan 0.000 0.453 114 R N 5.368 125.789 120.500 -0.131 0.000 2.422 114 R HA 0.477 4.817 4.340 -0.000 0.000 0.307 114 R C -3.013 173.262 176.300 -0.040 0.000 1.004 114 R CA -1.680 54.373 56.100 -0.078 0.000 0.882 114 R CB 2.699 32.951 30.300 -0.079 0.000 1.164 114 R HN 0.431 nan 8.270 nan 0.000 0.489 115 P HA 0.468 nan 4.420 nan 0.000 0.293 115 P C -1.370 175.947 177.300 0.028 0.000 1.291 115 P CA -0.800 62.321 63.100 0.034 0.000 0.867 115 P CB 1.931 33.678 31.700 0.078 0.000 1.074 116 A N 2.324 125.162 122.820 0.030 0.000 2.457 116 A HA 0.568 4.888 4.320 -0.000 0.000 0.283 116 A C -0.578 177.035 177.584 0.049 0.000 1.166 116 A CA -0.565 51.491 52.037 0.031 0.000 0.740 116 A CB 0.621 19.625 19.000 0.008 0.000 1.181 116 A HN 0.439 nan 8.150 nan 0.000 0.446 117 K N 1.657 122.095 120.400 0.064 0.000 2.316 117 K HA 0.585 4.905 4.320 -0.000 0.000 0.251 117 K C -0.171 176.483 176.600 0.089 0.000 0.934 117 K CA -0.473 55.858 56.287 0.074 0.000 0.802 117 K CB 1.561 34.106 32.500 0.076 0.000 1.171 117 K HN 0.616 nan 8.250 nan 0.000 0.426 118 S N 2.784 118.541 115.700 0.095 0.000 2.558 118 S HA 0.049 4.519 4.470 -0.000 0.000 0.291 118 S C 0.157 174.831 174.600 0.123 0.000 1.306 118 S CA -0.195 58.074 58.200 0.116 0.000 1.056 118 S CB 0.164 63.424 63.200 0.101 0.000 0.836 118 S HN 0.332 nan 8.310 nan 0.000 0.504 119 I N 2.952 123.621 120.570 0.166 0.000 2.392 119 I HA 0.224 4.394 4.170 -0.000 0.000 0.295 119 I C 0.671 176.887 176.117 0.164 0.000 0.985 119 I CA -0.695 60.703 61.300 0.164 0.000 1.221 119 I CB 1.182 39.292 38.000 0.183 0.000 1.366 119 I HN 0.549 nan 8.210 nan 0.000 0.467 120 E N 4.070 124.346 120.200 0.127 0.000 2.415 120 E HA 0.210 4.559 4.350 -0.000 0.000 0.260 120 E C 1.005 177.684 176.600 0.132 0.000 1.016 120 E CA 0.544 57.010 56.400 0.109 0.000 0.924 120 E CB 0.589 30.339 29.700 0.084 0.000 0.961 120 E HN 0.890 nan 8.360 nan 0.000 0.459 121 G N 3.560 112.433 108.800 0.122 0.000 2.143 121 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.249 121 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.249 121 G C -0.212 174.815 174.900 0.211 0.000 0.981 121 G CA 0.147 45.325 45.100 0.131 0.000 0.665 121 G HN 0.424 nan 8.290 nan 0.000 0.528 122 F N 1.022 120.996 119.950 0.040 0.000 2.500 122 F HA 0.739 5.266 4.527 -0.000 0.000 0.349 122 F C -0.151 175.668 175.800 0.032 0.000 1.127 122 F CA -1.993 56.028 58.000 0.034 0.000 0.998 122 F CB 1.473 40.494 39.000 0.036 0.000 1.237 122 F HN -0.076 nan 8.300 nan 0.000 0.439 123 K N 4.094 124.221 120.400 -0.454 0.000 2.285 123 K HA 0.407 4.726 4.320 -0.000 0.000 0.286 123 K C -0.027 176.240 176.600 -0.556 0.000 1.072 123 K CA -0.028 56.039 56.287 -0.367 0.000 0.913 123 K CB 0.577 32.954 32.500 -0.205 0.000 1.067 123 K HN 0.740 nan 8.250 nan 0.000 0.479 124 T N -0.659 113.687 114.554 -0.347 0.000 2.927 124 T HA 0.281 4.630 4.350 -0.000 0.000 0.286 124 T C 0.980 175.608 174.700 -0.121 0.000 1.040 124 T CA -0.619 61.345 62.100 -0.227 0.000 1.010 124 T CB 1.223 70.045 68.868 -0.077 0.000 1.177 124 T HN 0.410 nan 8.240 nan 0.000 0.546 125 T N -0.316 114.176 114.554 -0.104 0.000 2.867 125 T HA 0.045 4.395 4.350 -0.000 0.000 0.268 125 T C -0.018 174.474 174.700 -0.346 0.000 1.057 125 T CA 1.283 63.237 62.100 -0.244 0.000 1.136 125 T CB -0.579 68.082 68.868 -0.344 0.000 0.874 125 T HN 0.599 nan 8.240 nan 0.000 0.466 126 Y N 1.525 121.813 120.300 -0.019 0.000 2.361 126 Y HA 0.486 5.036 4.550 -0.000 0.000 0.332 126 Y C 0.605 176.506 175.900 0.002 0.000 1.101 126 Y CA -1.108 56.991 58.100 -0.002 0.000 1.137 126 Y CB 1.002 39.468 38.460 0.010 0.000 1.207 126 Y HN 0.056 nan 8.280 nan 0.000 0.463 127 E N 0.746 121.034 120.200 0.146 0.000 2.299 127 E HA 0.313 4.663 4.350 -0.000 0.000 0.265 127 E C -0.744 175.913 176.600 0.095 0.000 0.911 127 E CA -1.111 55.342 56.400 0.088 0.000 0.789 127 E CB 1.676 31.401 29.700 0.041 0.000 1.246 127 E HN 0.719 nan 8.360 nan 0.000 0.427 128 N N -0.718 118.027 118.700 0.076 0.000 2.714 128 N HA -0.200 4.539 4.740 -0.000 0.000 0.250 128 N C -0.319 175.240 175.510 0.082 0.000 1.117 128 N CA 0.495 53.587 53.050 0.071 0.000 0.719 128 N CB -1.121 37.403 38.487 0.060 0.000 1.081 128 N HN 0.271 nan 8.380 nan 0.000 0.557 129 V N 0.356 120.324 119.914 0.091 0.000 2.405 129 V HA 0.310 4.429 4.120 -0.000 0.000 0.264 129 V C -0.248 175.891 176.094 0.075 0.000 1.048 129 V CA 0.021 62.371 62.300 0.083 0.000 0.966 129 V CB 1.370 33.237 31.823 0.073 0.000 1.015 129 V HN 0.180 nan 8.190 nan 0.000 0.477 130 D N 6.367 126.813 120.400 0.076 0.000 2.421 130 D HA 0.440 5.080 4.640 -0.000 0.000 0.254 130 D C -0.983 175.365 176.300 0.080 0.000 1.238 130 D CA -0.165 53.880 54.000 0.075 0.000 0.919 130 D CB 1.106 41.950 40.800 0.073 0.000 1.152 130 D HN 0.603 nan 8.370 nan 0.000 0.552 131 L N 2.254 123.515 121.223 0.064 0.000 2.381 131 L HA 0.690 5.030 4.340 -0.000 0.000 0.268 131 L C -0.594 176.307 176.870 0.051 0.000 0.997 131 L CA -1.130 53.742 54.840 0.052 0.000 0.818 131 L CB 2.535 44.596 42.059 0.004 0.000 1.310 131 L HN 0.027 nan 8.230 nan 0.000 0.416 132 V N 3.643 123.590 119.914 0.055 0.000 2.638 132 V HA 0.539 4.659 4.120 -0.000 0.000 0.306 132 V C -0.819 175.278 176.094 0.006 0.000 1.052 132 V CA -0.491 61.840 62.300 0.052 0.000 0.885 132 V CB 2.439 34.340 31.823 0.131 0.000 0.999 132 V HN 0.558 nan 8.190 nan 0.000 0.424 133 L N 5.579 126.779 121.223 -0.039 0.000 2.436 133 L HA 0.721 5.061 4.340 -0.000 0.000 0.268 133 L C -1.666 175.149 176.870 -0.092 0.000 0.974 133 L CA -0.493 54.313 54.840 -0.058 0.000 0.826 133 L CB 1.875 43.894 42.059 -0.066 0.000 1.291 133 L HN 0.553 nan 8.230 nan 0.000 0.406 134 I N 4.774 125.298 120.570 -0.076 0.000 2.359 134 I HA 0.503 4.673 4.170 -0.000 0.000 0.294 134 I C -0.128 175.961 176.117 -0.045 0.000 0.987 134 I CA -0.044 61.204 61.300 -0.085 0.000 1.225 134 I CB 1.585 39.561 38.000 -0.039 0.000 1.366 134 I HN 0.545 nan 8.210 nan 0.000 0.466 135 R N 5.093 125.547 120.500 -0.077 0.000 2.534 135 R HA 0.372 4.712 4.340 -0.000 0.000 0.301 135 R C -0.653 175.614 176.300 -0.055 0.000 0.961 135 R CA -0.671 55.387 56.100 -0.069 0.000 0.871 135 R CB 1.348 31.582 30.300 -0.111 0.000 1.170 135 R HN 0.473 nan 8.270 nan 0.000 0.446 136 E N 2.838 123.024 120.200 -0.023 0.000 2.351 136 E HA -0.032 4.318 4.350 -0.000 0.000 0.266 136 E C -0.771 175.785 176.600 -0.073 0.000 1.031 136 E CA 0.266 56.669 56.400 0.005 0.000 0.911 136 E CB 0.750 30.470 29.700 0.033 0.000 0.986 136 E HN 0.539 nan 8.360 nan 0.000 0.446 137 N N 2.810 121.494 118.700 -0.028 0.000 2.480 137 N HA 0.141 4.881 4.740 -0.000 0.000 0.281 137 N C -0.228 175.282 175.510 0.001 0.000 1.381 137 N CA 0.018 53.039 53.050 -0.049 0.000 0.903 137 N CB 0.687 39.130 38.487 -0.073 0.000 1.274 137 N HN 0.265 nan 8.380 nan 0.000 0.505 138 T N -1.106 113.455 114.554 0.012 0.000 3.221 138 T HA 0.134 4.484 4.350 -0.000 0.000 0.250 138 T C 0.669 175.380 174.700 0.018 0.000 0.988 138 T CA 0.398 62.519 62.100 0.035 0.000 1.163 138 T CB 1.055 69.958 68.868 0.057 0.000 1.098 138 T HN 0.417 nan 8.240 nan 0.000 0.422 139 E N -0.193 120.003 120.200 -0.006 0.000 3.530 139 E HA 0.642 4.992 4.350 -0.000 0.000 0.175 139 E C 0.832 177.396 176.600 -0.060 0.000 0.861 139 E CA -0.534 55.859 56.400 -0.012 0.000 1.136 139 E CB -0.058 29.639 29.700 -0.004 0.000 1.859 139 E HN 0.318 nan 8.360 nan 0.000 0.369 140 G N 0.628 109.385 108.800 -0.072 0.000 2.539 140 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.256 140 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.256 140 G C 0.448 175.301 174.900 -0.079 0.000 1.233 140 G CA 0.529 45.547 45.100 -0.136 0.000 0.936 140 G HN 0.518 nan 8.290 nan 0.000 0.571 141 E N -0.436 119.697 120.200 -0.112 0.000 2.273 141 E HA -0.061 4.289 4.350 -0.000 0.000 0.198 141 E C 1.453 178.230 176.600 0.296 0.000 1.002 141 E CA 1.796 58.233 56.400 0.061 0.000 0.828 141 E CB -0.153 29.585 29.700 0.063 0.000 0.747 141 E HN 0.466 nan 8.360 nan 0.000 0.491 142 Y N 0.194 120.429 120.300 -0.108 0.000 2.746 142 Y HA 0.281 4.831 4.550 -0.000 0.000 0.312 142 Y C 0.282 176.139 175.900 -0.071 0.000 1.117 142 Y CA -1.192 56.855 58.100 -0.087 0.000 1.324 142 Y CB -0.959 37.450 38.460 -0.086 0.000 1.173 142 Y HN -0.125 nan 8.280 nan 0.000 0.529 143 S N -1.652 114.092 115.700 0.074 0.000 2.610 143 S HA 0.443 4.912 4.470 -0.000 0.000 0.273 143 S C 1.509 176.098 174.600 -0.017 0.000 1.274 143 S CA -0.222 57.988 58.200 0.017 0.000 1.023 143 S CB 1.780 64.978 63.200 -0.003 0.000 0.962 143 S HN 0.437 nan 8.310 nan 0.000 0.523 144 G N 0.561 109.344 108.800 -0.029 0.000 2.776 144 G HA2 0.114 4.074 3.960 -0.000 0.000 0.209 144 G HA3 0.114 4.074 3.960 -0.000 0.000 0.209 144 G C 0.324 175.179 174.900 -0.075 0.000 1.145 144 G CA -0.209 44.862 45.100 -0.048 0.000 0.791 144 G HN 0.774 nan 8.290 nan 0.000 0.530 145 I N 2.018 122.532 120.570 -0.093 0.000 2.329 145 I HA 0.238 4.408 4.170 -0.000 0.000 0.295 145 I C -0.026 175.946 176.117 -0.242 0.000 1.109 145 I CA -0.071 61.124 61.300 -0.175 0.000 1.297 145 I CB 0.159 38.066 38.000 -0.155 0.000 1.433 145 I HN 0.316 nan 8.210 nan 0.000 0.509 146 E N 5.379 125.405 120.200 -0.289 0.000 2.383 146 E HA 0.594 4.944 4.350 -0.000 0.000 0.275 146 E C -1.324 175.138 176.600 -0.231 0.000 0.918 146 E CA -1.035 55.203 56.400 -0.269 0.000 0.764 146 E CB 2.235 31.865 29.700 -0.117 0.000 1.252 146 E HN 0.357 nan 8.360 nan 0.000 0.449 147 H N 0.872 119.937 119.070 -0.009 0.000 2.768 147 H HA 0.463 5.019 4.556 -0.000 0.000 0.371 147 H C -0.696 174.628 175.328 -0.008 0.000 1.151 147 H CA -1.040 55.003 56.048 -0.007 0.000 1.165 147 H CB 1.722 31.481 29.762 -0.005 0.000 1.722 147 H HN 0.471 nan 8.280 nan 0.000 0.543 148 I N 2.942 123.590 120.570 0.130 0.000 2.282 148 I HA 0.005 4.175 4.170 -0.000 0.000 0.290 148 I C 1.753 177.893 176.117 0.038 0.000 1.090 148 I CA -0.368 60.968 61.300 0.061 0.000 1.231 148 I CB 0.931 38.952 38.000 0.035 0.000 1.434 148 I HN 0.418 nan 8.210 nan 0.000 0.487 149 V N 4.716 124.655 119.914 0.041 0.000 2.809 149 V HA -0.035 4.085 4.120 -0.000 0.000 0.256 149 V C 0.668 176.764 176.094 0.002 0.000 1.080 149 V CA 1.034 63.345 62.300 0.017 0.000 1.102 149 V CB -0.648 31.191 31.823 0.027 0.000 0.705 149 V HN 0.930 nan 8.190 nan 0.000 0.475 150 C N -5.973 113.331 119.300 0.007 0.000 3.165 150 C HA 0.527 4.987 4.460 -0.000 0.000 0.345 150 C C -1.631 173.361 174.990 0.004 0.000 1.367 150 C CA -0.328 58.690 59.018 0.001 0.000 1.205 150 C CB 0.437 28.177 27.740 -0.000 0.000 1.447 150 C HN 0.217 nan 8.230 nan 0.000 0.451 151 P HA -0.126 nan 4.420 nan 0.000 0.220 151 P C 1.106 178.408 177.300 0.003 0.000 0.885 151 P CA 3.375 66.475 63.100 0.001 0.000 1.045 151 P CB -0.313 31.387 31.700 0.000 0.000 0.724 152 G N -2.084 106.718 108.800 0.003 0.000 3.820 152 G HA2 0.401 4.361 3.960 -0.000 0.000 0.293 152 G HA3 0.401 4.361 3.960 -0.000 0.000 0.293 152 G C -0.678 174.225 174.900 0.005 0.000 1.152 152 G CA -0.006 45.096 45.100 0.003 0.000 0.921 152 G HN 0.204 nan 8.290 nan 0.000 0.544 153 V N 0.495 120.414 119.914 0.008 0.000 2.577 153 V HA 0.532 4.652 4.120 -0.000 0.000 0.303 153 V C -0.602 175.503 176.094 0.019 0.000 1.042 153 V CA -0.734 61.573 62.300 0.012 0.000 0.872 153 V CB 1.996 33.826 31.823 0.012 0.000 0.998 153 V HN -0.025 nan 8.190 nan 0.000 0.423 154 V N 4.242 124.166 119.914 0.017 0.000 2.823 154 V HA 0.539 4.659 4.120 -0.000 0.000 0.312 154 V C -0.586 175.521 176.094 0.021 0.000 1.072 154 V CA -0.606 61.708 62.300 0.023 0.000 0.937 154 V CB 2.220 34.048 31.823 0.010 0.000 1.013 154 V HN 0.906 nan 8.190 nan 0.000 0.430 155 Q N 1.599 121.417 119.800 0.030 0.000 2.325 155 Q HA 0.529 4.869 4.340 -0.000 0.000 0.270 155 Q C -1.075 174.906 176.000 -0.032 0.000 1.020 155 Q CA -0.316 55.494 55.803 0.012 0.000 0.785 155 Q CB 2.193 30.957 28.738 0.044 0.000 1.259 155 Q HN 0.775 nan 8.270 nan 0.000 0.452 156 S N 3.201 118.878 115.700 -0.039 0.000 2.462 156 S HA 0.516 4.986 4.470 -0.000 0.000 0.294 156 S C -0.214 174.350 174.600 -0.059 0.000 1.144 156 S CA -0.519 57.644 58.200 -0.063 0.000 1.088 156 S CB 0.631 63.802 63.200 -0.049 0.000 1.009 156 S HN 0.453 nan 8.310 nan 0.000 0.484 157 I N 3.125 123.645 120.570 -0.083 0.000 2.339 157 I HA 0.324 4.494 4.170 -0.000 0.000 0.290 157 I C 0.199 176.289 176.117 -0.044 0.000 0.994 157 I CA -0.538 60.724 61.300 -0.063 0.000 1.191 157 I CB 1.216 39.165 38.000 -0.085 0.000 1.343 157 I HN 0.420 nan 8.210 nan 0.000 0.458 158 K N 6.893 127.274 120.400 -0.033 0.000 2.248 158 K HA 0.408 4.727 4.320 -0.000 0.000 0.281 158 K C -1.311 175.272 176.600 -0.028 0.000 1.054 158 K CA -0.605 55.660 56.287 -0.035 0.000 0.903 158 K CB 1.039 33.509 32.500 -0.049 0.000 1.077 158 K HN 0.385 nan 8.250 nan 0.000 0.474 159 L N 6.799 128.007 121.223 -0.026 0.000 2.313 159 L HA 0.509 4.849 4.340 -0.000 0.000 0.283 159 L C -1.247 175.618 176.870 -0.008 0.000 1.013 159 L CA -0.450 54.383 54.840 -0.012 0.000 0.816 159 L CB 1.138 43.193 42.059 -0.008 0.000 1.236 159 L HN 0.666 nan 8.230 nan 0.000 0.419 160 I N 4.456 125.034 120.570 0.013 0.000 2.512 160 I HA 0.400 4.569 4.170 -0.000 0.000 0.287 160 I C -0.464 175.685 176.117 0.054 0.000 1.069 160 I CA -0.378 60.947 61.300 0.041 0.000 1.056 160 I CB 2.336 40.370 38.000 0.056 0.000 1.229 160 I HN 0.711 nan 8.210 nan 0.000 0.429 161 T N 1.865 116.455 114.554 0.060 0.000 2.924 161 T HA 0.421 4.771 4.350 -0.000 0.000 0.291 161 T C 0.843 175.572 174.700 0.049 0.000 1.045 161 T CA -0.855 61.272 62.100 0.044 0.000 1.015 161 T CB 2.247 71.130 68.868 0.026 0.000 1.103 161 T HN 0.768 nan 8.240 nan 0.000 0.496 162 R N 0.733 121.251 120.500 0.030 0.000 2.090 162 R HA -0.049 4.291 4.340 -0.000 0.000 0.228 162 R C 0.957 177.257 176.300 0.001 0.000 1.110 162 R CA 1.413 57.523 56.100 0.016 0.000 0.973 162 R CB -0.700 29.606 30.300 0.010 0.000 0.869 162 R HN 0.588 nan 8.270 nan 0.000 0.440 163 D N 1.226 121.625 120.400 -0.001 0.000 2.104 163 D HA -0.127 4.513 4.640 -0.000 0.000 0.194 163 D C 1.923 178.199 176.300 -0.040 0.000 0.994 163 D CA 2.090 56.081 54.000 -0.016 0.000 0.830 163 D CB -0.260 40.532 40.800 -0.013 0.000 0.959 163 D HN 0.454 nan 8.370 nan 0.000 0.452 164 A N -0.122 122.683 122.820 -0.026 0.000 1.930 164 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 164 A C 2.392 179.963 177.584 -0.022 0.000 1.175 164 A CA 1.621 53.632 52.037 -0.044 0.000 0.627 164 A CB -0.440 18.561 19.000 0.002 0.000 0.815 164 A HN 0.139 nan 8.150 nan 0.000 0.443 165 S N -0.866 114.849 115.700 0.025 0.000 2.357 165 S HA -0.133 4.337 4.470 -0.000 0.000 0.221 165 S C 1.939 176.479 174.600 -0.099 0.000 1.031 165 S CA 1.250 59.458 58.200 0.012 0.000 0.982 165 S CB -0.252 62.950 63.200 0.003 0.000 0.853 165 S HN 0.727 nan 8.310 nan 0.000 0.458 166 E N 1.510 121.669 120.200 -0.068 0.000 2.065 166 E HA -0.279 4.071 4.350 -0.000 0.000 0.201 166 E C 2.209 178.801 176.600 -0.014 0.000 1.016 166 E CA 1.575 57.954 56.400 -0.035 0.000 0.818 166 E CB -0.151 29.544 29.700 -0.009 0.000 0.749 166 E HN 0.510 nan 8.360 nan 0.000 0.453 167 R N 0.018 120.474 120.500 -0.073 0.000 2.235 167 R HA -0.045 4.295 4.340 -0.000 0.000 0.213 167 R C 1.885 178.178 176.300 -0.012 0.000 1.059 167 R CA 1.171 57.206 56.100 -0.109 0.000 0.997 167 R CB -0.029 30.042 30.300 -0.381 0.000 0.884 167 R HN 0.130 nan 8.270 nan 0.000 0.462 168 V N 1.431 121.353 119.914 0.013 0.000 2.331 168 V HA -0.108 4.012 4.120 -0.000 0.000 0.242 168 V C 2.503 178.666 176.094 0.116 0.000 1.034 168 V CA 1.167 63.559 62.300 0.153 0.000 1.027 168 V CB -0.434 31.485 31.823 0.160 0.000 0.667 168 V HN 0.169 nan 8.190 nan 0.000 0.457 169 I N -0.204 120.363 120.570 -0.005 0.000 2.248 169 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 169 I C 2.900 179.050 176.117 0.056 0.000 1.107 169 I CA 1.633 62.890 61.300 -0.072 0.000 1.373 169 I CB -0.460 37.442 38.000 -0.163 0.000 1.055 169 I HN 0.249 nan 8.210 nan 0.000 0.418 170 R N 0.035 120.623 120.500 0.147 0.000 2.075 170 R HA -0.235 4.105 4.340 -0.000 0.000 0.230 170 R C 2.429 178.809 176.300 0.134 0.000 1.140 170 R CA 2.111 58.318 56.100 0.178 0.000 0.928 170 R CB -0.918 29.518 30.300 0.227 0.000 0.834 170 R HN 0.329 nan 8.270 nan 0.000 0.429 171 Y N 1.264 121.629 120.300 0.108 0.000 2.228 171 Y HA -0.331 4.219 4.550 -0.000 0.000 0.285 171 Y C 2.176 178.122 175.900 0.078 0.000 1.178 171 Y CA 1.591 59.765 58.100 0.124 0.000 1.202 171 Y CB -0.155 38.396 38.460 0.152 0.000 0.974 171 Y HN 0.169 nan 8.280 nan 0.000 0.527 172 A N -0.429 122.471 122.820 0.134 0.000 1.872 172 A HA -0.125 4.195 4.320 -0.000 0.000 0.214 172 A C 2.068 179.581 177.584 -0.119 0.000 1.187 172 A CA 1.449 53.482 52.037 -0.006 0.000 0.614 172 A CB -1.349 17.579 19.000 -0.119 0.000 0.826 172 A HN 0.521 nan 8.150 nan 0.000 0.442 173 F N 0.353 120.172 119.950 -0.220 0.000 2.095 173 F HA -0.207 4.319 4.527 -0.000 0.000 0.298 173 F C 2.579 178.178 175.800 -0.334 0.000 1.104 173 F CA 1.880 59.641 58.000 -0.398 0.000 1.232 173 F CB -0.153 38.247 39.000 -1.000 0.000 0.987 173 F HN 0.299 nan 8.300 nan 0.000 0.475 174 E N -1.371 118.749 120.200 -0.133 0.000 2.150 174 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 174 E C 1.763 178.304 176.600 -0.098 0.000 0.985 174 E CA 1.044 57.399 56.400 -0.074 0.000 0.814 174 E CB -0.258 29.417 29.700 -0.042 0.000 0.752 174 E HN 0.517 nan 8.360 nan 0.000 0.466 175 Y N 0.991 121.120 120.300 -0.285 0.000 2.243 175 Y HA -0.060 4.490 4.550 -0.000 0.000 0.293 175 Y C 2.254 178.098 175.900 -0.094 0.000 1.124 175 Y CA 1.095 59.046 58.100 -0.249 0.000 1.159 175 Y CB -0.150 38.143 38.460 -0.279 0.000 1.008 175 Y HN -0.020 nan 8.280 nan 0.000 0.527 176 A N 0.923 123.805 122.820 0.103 0.000 1.908 176 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 176 A C 2.360 179.944 177.584 0.001 0.000 1.181 176 A CA 1.982 54.059 52.037 0.066 0.000 0.627 176 A CB -0.837 18.195 19.000 0.054 0.000 0.818 176 A HN 0.559 nan 8.150 nan 0.000 0.445 177 R N -0.282 120.220 120.500 0.003 0.000 2.075 177 R HA -0.029 4.311 4.340 -0.000 0.000 0.232 177 R C 2.076 178.344 176.300 -0.054 0.000 1.126 177 R CA 1.403 57.507 56.100 0.006 0.000 0.963 177 R CB -0.418 29.912 30.300 0.051 0.000 0.858 177 R HN 0.383 nan 8.270 nan 0.000 0.435 178 A N 1.335 124.078 122.820 -0.127 0.000 2.168 178 A HA 0.003 4.323 4.320 -0.000 0.000 0.215 178 A C 1.799 179.253 177.584 -0.216 0.000 1.152 178 A CA 1.058 52.989 52.037 -0.177 0.000 0.716 178 A CB -0.366 18.490 19.000 -0.239 0.000 0.794 178 A HN 0.632 nan 8.150 nan 0.000 0.465 179 I N -6.196 114.241 120.570 -0.222 0.000 4.050 179 I HA 0.515 4.684 4.170 -0.000 0.000 0.327 179 I C 0.858 176.933 176.117 -0.070 0.000 1.473 179 I CA 0.185 61.383 61.300 -0.171 0.000 1.124 179 I CB 0.056 37.915 38.000 -0.234 0.000 1.129 179 I HN 0.212 nan 8.210 nan 0.000 0.428 180 G N 2.576 111.347 108.800 -0.048 0.000 2.298 180 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.287 180 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.287 180 G C -0.123 174.781 174.900 0.006 0.000 1.075 180 G CA -0.147 44.945 45.100 -0.013 0.000 0.960 180 G HN 0.591 nan 8.290 nan 0.000 0.502 181 R N -0.055 120.455 120.500 0.017 0.000 2.445 181 R HA 0.371 4.711 4.340 -0.000 0.000 0.308 181 R C -1.340 174.987 176.300 0.044 0.000 0.961 181 R CA -1.706 54.415 56.100 0.035 0.000 0.862 181 R CB 2.143 32.474 30.300 0.052 0.000 1.144 181 R HN 0.124 nan 8.270 nan 0.000 0.447 182 P HA -0.082 nan 4.420 nan 0.000 0.218 182 P C 0.101 177.440 177.300 0.064 0.000 1.152 182 P CA 0.893 64.023 63.100 0.050 0.000 0.826 182 P CB 0.536 32.257 31.700 0.036 0.000 0.790 183 R N -0.166 120.365 120.500 0.053 0.000 2.486 183 R HA 0.539 4.879 4.340 -0.000 0.000 0.286 183 R C -1.234 175.091 176.300 0.042 0.000 0.999 183 R CA -0.645 55.486 56.100 0.051 0.000 0.993 183 R CB 1.525 31.845 30.300 0.033 0.000 1.084 183 R HN -0.139 nan 8.270 nan 0.000 0.487 184 V N 6.022 125.948 119.914 0.020 0.000 2.612 184 V HA 0.448 4.568 4.120 -0.000 0.000 0.301 184 V C -1.171 174.888 176.094 -0.058 0.000 1.059 184 V CA -0.569 61.692 62.300 -0.066 0.000 0.886 184 V CB 1.588 33.255 31.823 -0.260 0.000 1.007 184 V HN 0.662 nan 8.190 nan 0.000 0.426 185 I N 6.740 127.304 120.570 -0.011 0.000 2.354 185 I HA 0.482 4.652 4.170 -0.000 0.000 0.292 185 I C -0.286 175.853 176.117 0.037 0.000 0.989 185 I CA -1.048 60.278 61.300 0.042 0.000 1.188 185 I CB 1.840 39.911 38.000 0.118 0.000 1.342 185 I HN 0.290 nan 8.210 nan 0.000 0.457 186 V N 7.197 127.151 119.914 0.066 0.000 2.353 186 V HA 0.154 4.273 4.120 -0.000 0.000 0.264 186 V C 0.413 176.634 176.094 0.211 0.000 1.049 186 V CA -0.529 61.854 62.300 0.138 0.000 0.896 186 V CB 1.115 33.002 31.823 0.106 0.000 1.025 186 V HN 0.445 nan 8.190 nan 0.000 0.475 187 V N 6.631 126.642 119.914 0.161 0.000 2.583 187 V HA 0.479 4.599 4.120 -0.000 0.000 0.287 187 V C 0.129 176.247 176.094 0.041 0.000 1.051 187 V CA 0.036 62.363 62.300 0.044 0.000 1.010 187 V CB 0.604 32.385 31.823 -0.069 0.000 0.988 187 V HN 1.195 nan 8.190 nan 0.000 0.478 188 H N 2.653 121.581 119.070 -0.237 0.000 2.917 188 H HA 0.715 5.271 4.556 -0.000 0.000 0.269 188 H C -0.671 174.456 175.328 -0.335 0.000 1.488 188 H CA -1.098 54.803 56.048 -0.245 0.000 1.173 188 H CB 1.569 31.330 29.762 -0.002 0.000 1.868 188 H HN 0.285 nan 8.280 nan 0.000 0.600 189 K N -0.265 120.029 120.400 -0.177 0.000 3.307 189 K HA 0.320 4.640 4.320 -0.000 0.000 0.188 189 K C -0.058 176.605 176.600 0.105 0.000 1.063 189 K CA 0.195 56.372 56.287 -0.184 0.000 0.949 189 K CB 0.209 32.624 32.500 -0.141 0.000 0.707 189 K HN 0.534 nan 8.250 nan 0.000 0.441 190 S N -0.398 115.557 115.700 0.426 0.000 2.461 190 S HA -0.171 4.299 4.470 -0.000 0.000 0.246 190 S C 1.352 176.039 174.600 0.145 0.000 1.007 190 S CA 1.906 60.270 58.200 0.273 0.000 0.976 190 S CB -0.278 63.072 63.200 0.250 0.000 0.763 190 S HN 0.571 nan 8.310 nan 0.000 0.508 191 T N 2.276 116.890 114.554 0.100 0.000 2.652 191 T HA -0.053 4.296 4.350 -0.000 0.000 0.267 191 T C 1.722 176.447 174.700 0.043 0.000 1.039 191 T CA 1.542 63.672 62.100 0.050 0.000 1.153 191 T CB -0.198 68.672 68.868 0.004 0.000 0.863 191 T HN 0.639 nan 8.240 nan 0.000 0.428 192 I N -1.507 119.088 120.570 0.040 0.000 4.288 192 I HA 0.252 4.422 4.170 -0.000 0.000 0.331 192 I C 0.031 176.178 176.117 0.050 0.000 1.322 192 I CA 0.249 61.572 61.300 0.038 0.000 1.149 192 I CB -0.123 37.892 38.000 0.027 0.000 1.112 192 I HN 0.120 nan 8.210 nan 0.000 0.403 193 Q N 2.093 121.935 119.800 0.070 0.000 2.819 193 Q HA 0.310 4.650 4.340 -0.000 0.000 0.392 193 Q C 0.714 176.764 176.000 0.082 0.000 1.088 193 Q CA -0.542 55.306 55.803 0.076 0.000 1.062 193 Q CB 0.870 29.667 28.738 0.098 0.000 1.369 193 Q HN 0.306 nan 8.270 nan 0.000 0.434 194 R N 0.647 121.187 120.500 0.067 0.000 2.136 194 R HA -0.185 4.155 4.340 -0.000 0.000 0.242 194 R C 1.918 178.256 176.300 0.063 0.000 1.131 194 R CA 1.507 57.645 56.100 0.064 0.000 0.937 194 R CB -0.603 29.725 30.300 0.048 0.000 0.863 194 R HN 0.435 nan 8.270 nan 0.000 0.435 195 L N -0.432 120.824 121.223 0.054 0.000 2.023 195 L HA -0.100 4.240 4.340 -0.000 0.000 0.205 195 L C 2.677 179.585 176.870 0.064 0.000 1.073 195 L CA 1.304 56.175 54.840 0.051 0.000 0.745 195 L CB -0.797 41.286 42.059 0.040 0.000 0.900 195 L HN 0.203 nan 8.230 nan 0.000 0.435 196 A N 0.368 123.226 122.820 0.063 0.000 1.834 196 A HA -0.256 4.064 4.320 -0.000 0.000 0.216 196 A C 1.899 179.546 177.584 0.106 0.000 1.203 196 A CA 2.269 54.346 52.037 0.067 0.000 0.621 196 A CB -0.776 18.250 19.000 0.043 0.000 0.841 196 A HN 0.357 nan 8.150 nan 0.000 0.446 197 D N -0.642 119.833 120.400 0.124 0.000 2.219 197 D HA 0.011 4.651 4.640 -0.000 0.000 0.205 197 D C 2.026 178.432 176.300 0.176 0.000 0.970 197 D CA 1.154 55.262 54.000 0.181 0.000 0.851 197 D CB -0.634 40.303 40.800 0.228 0.000 0.943 197 D HN 0.439 nan 8.370 nan 0.000 0.488 198 G N 1.052 109.923 108.800 0.119 0.000 2.446 198 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 198 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 198 G C 1.536 176.482 174.900 0.076 0.000 1.168 198 G CA 0.724 45.867 45.100 0.072 0.000 0.771 198 G HN 0.266 nan 8.290 nan 0.000 0.551 199 L N -0.232 121.049 121.223 0.097 0.000 2.012 199 L HA 0.058 4.398 4.340 -0.000 0.000 0.210 199 L C 2.444 179.384 176.870 0.116 0.000 1.073 199 L CA 1.662 56.555 54.840 0.089 0.000 0.748 199 L CB -0.984 41.128 42.059 0.088 0.000 0.891 199 L HN 0.210 nan 8.230 nan 0.000 0.431 200 F N -0.689 119.271 119.950 0.016 0.000 2.065 200 F HA -0.256 4.271 4.527 -0.000 0.000 0.298 200 F C 2.369 178.170 175.800 0.002 0.000 1.112 200 F CA 2.172 60.184 58.000 0.020 0.000 1.212 200 F CB -0.590 38.436 39.000 0.044 0.000 0.975 200 F HN -0.067 nan 8.300 nan 0.000 0.476 201 V N 0.767 120.765 119.914 0.139 0.000 2.287 201 V HA -0.363 3.757 4.120 -0.000 0.000 0.248 201 V C 2.224 178.289 176.094 -0.048 0.000 1.053 201 V CA 2.268 64.555 62.300 -0.021 0.000 1.027 201 V CB -0.774 30.948 31.823 -0.168 0.000 0.646 201 V HN 0.370 nan 8.190 nan 0.000 0.447 202 N N 0.066 118.753 118.700 -0.023 0.000 2.104 202 N HA -0.145 4.595 4.740 -0.000 0.000 0.190 202 N C 1.731 177.229 175.510 -0.020 0.000 1.024 202 N CA 1.461 54.502 53.050 -0.015 0.000 0.853 202 N CB -0.673 37.814 38.487 -0.000 0.000 1.008 202 N HN 0.352 nan 8.380 nan 0.000 0.424 203 V N 1.424 121.312 119.914 -0.044 0.000 2.407 203 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 203 V C 2.327 178.396 176.094 -0.042 0.000 1.055 203 V CA 1.768 64.034 62.300 -0.057 0.000 1.049 203 V CB -0.858 30.903 31.823 -0.102 0.000 0.662 203 V HN 0.323 nan 8.190 nan 0.000 0.455 204 A N -0.512 122.259 122.820 -0.082 0.000 1.872 204 A HA -0.174 4.146 4.320 -0.000 0.000 0.214 204 A C 2.291 179.954 177.584 0.133 0.000 1.187 204 A CA 1.560 53.617 52.037 0.033 0.000 0.614 204 A CB -0.381 18.577 19.000 -0.069 0.000 0.826 204 A HN 0.495 nan 8.150 nan 0.000 0.442 205 K N -0.669 119.765 120.400 0.057 0.000 2.103 205 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 205 K C 2.052 178.680 176.600 0.047 0.000 1.048 205 K CA 1.598 57.920 56.287 0.059 0.000 0.930 205 K CB -0.052 32.461 32.500 0.022 0.000 0.716 205 K HN 0.476 nan 8.250 nan 0.000 0.444 206 E N 1.256 121.475 120.200 0.032 0.000 2.076 206 E HA -0.050 4.300 4.350 -0.000 0.000 0.190 206 E C 1.806 178.413 176.600 0.011 0.000 0.979 206 E CA 0.812 57.220 56.400 0.014 0.000 0.807 206 E CB -0.091 29.612 29.700 0.006 0.000 0.761 206 E HN 0.165 nan 8.360 nan 0.000 0.454 207 L N 0.174 121.427 121.223 0.049 0.000 2.141 207 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 207 L C 2.491 179.303 176.870 -0.098 0.000 1.094 207 L CA 1.175 56.044 54.840 0.047 0.000 0.763 207 L CB -0.581 41.593 42.059 0.193 0.000 0.908 207 L HN 0.214 nan 8.230 nan 0.000 0.437 208 S N 0.900 116.569 115.700 -0.050 0.000 2.399 208 S HA -0.306 4.163 4.470 -0.000 0.000 0.235 208 S C 2.066 176.571 174.600 -0.158 0.000 1.063 208 S CA 2.286 60.416 58.200 -0.118 0.000 1.070 208 S CB -0.203 63.056 63.200 0.098 0.000 0.904 208 S HN 0.562 nan 8.310 nan 0.000 0.456 209 K N 1.102 121.442 120.400 -0.101 0.000 2.097 209 K HA -0.121 4.199 4.320 -0.000 0.000 0.205 209 K C 1.649 178.149 176.600 -0.166 0.000 1.050 209 K CA 1.615 57.843 56.287 -0.099 0.000 0.938 209 K CB -0.600 31.860 32.500 -0.067 0.000 0.718 209 K HN 0.780 nan 8.250 nan 0.000 0.442 210 E N -0.183 119.866 120.200 -0.251 0.000 2.416 210 E HA -0.049 4.301 4.350 -0.000 0.000 0.189 210 E C -0.837 175.311 176.600 -0.754 0.000 1.091 210 E CA -0.227 55.915 56.400 -0.429 0.000 0.889 210 E CB -0.208 29.227 29.700 -0.442 0.000 1.015 210 E HN 0.424 nan 8.360 nan 0.000 0.479 211 Y N -0.421 119.696 120.300 -0.305 0.000 2.516 211 Y HA 0.281 4.831 4.550 -0.000 0.000 0.329 211 Y C -2.185 173.603 175.900 -0.186 0.000 1.095 211 Y CA -2.074 55.852 58.100 -0.290 0.000 1.213 211 Y CB 1.718 39.845 38.460 -0.554 0.000 1.109 211 Y HN 0.076 nan 8.280 nan 0.000 0.630 212 P HA -0.066 nan 4.420 nan 0.000 0.231 212 P C 0.910 178.230 177.300 0.033 0.000 1.168 212 P CA 1.142 64.239 63.100 -0.004 0.000 0.779 212 P CB 0.399 32.082 31.700 -0.029 0.000 0.844 213 D N -0.904 119.528 120.400 0.054 0.000 2.224 213 D HA -0.064 4.576 4.640 -0.000 0.000 0.205 213 D C 0.602 176.954 176.300 0.088 0.000 0.965 213 D CA 0.826 54.864 54.000 0.063 0.000 0.852 213 D CB -0.460 40.377 40.800 0.062 0.000 0.947 213 D HN 0.087 nan 8.370 nan 0.000 0.494 214 L N 1.165 122.468 121.223 0.133 0.000 2.343 214 L HA 0.347 4.687 4.340 -0.000 0.000 0.275 214 L C 0.255 177.231 176.870 0.175 0.000 1.056 214 L CA -0.235 54.712 54.840 0.177 0.000 0.804 214 L CB 1.336 43.581 42.059 0.311 0.000 1.203 214 L HN -0.166 nan 8.230 nan 0.000 0.440 215 T N 3.170 117.813 114.554 0.150 0.000 2.771 215 T HA 0.457 4.807 4.350 -0.000 0.000 0.281 215 T C -0.172 174.619 174.700 0.152 0.000 0.982 215 T CA -0.444 61.734 62.100 0.129 0.000 0.978 215 T CB 1.508 70.423 68.868 0.078 0.000 0.930 215 T HN 0.302 nan 8.240 nan 0.000 0.447 216 L N 3.912 125.242 121.223 0.177 0.000 2.265 216 L HA 0.451 4.791 4.340 -0.000 0.000 0.288 216 L C -0.090 176.836 176.870 0.093 0.000 1.058 216 L CA 0.146 55.083 54.840 0.162 0.000 0.809 216 L CB 0.296 42.500 42.059 0.243 0.000 1.179 216 L HN 0.606 nan 8.230 nan 0.000 0.429 217 E N 2.312 122.552 120.200 0.067 0.000 2.263 217 E HA 0.595 4.945 4.350 -0.000 0.000 0.264 217 E C -0.878 175.765 176.600 0.072 0.000 0.923 217 E CA -0.801 55.637 56.400 0.064 0.000 0.802 217 E CB 1.801 31.536 29.700 0.058 0.000 1.228 217 E HN 0.643 nan 8.360 nan 0.000 0.417 218 T N -1.097 113.509 114.554 0.086 0.000 2.824 218 T HA 0.547 4.897 4.350 -0.000 0.000 0.282 218 T C -0.476 174.339 174.700 0.192 0.000 0.993 218 T CA -0.835 61.344 62.100 0.132 0.000 0.967 218 T CB 1.721 70.626 68.868 0.062 0.000 0.960 218 T HN 0.441 nan 8.240 nan 0.000 0.441 219 E N 2.354 122.691 120.200 0.227 0.000 2.314 219 E HA 0.529 4.879 4.350 -0.000 0.000 0.272 219 E C -0.871 175.665 176.600 -0.107 0.000 0.884 219 E CA -0.925 55.533 56.400 0.095 0.000 0.753 219 E CB 1.778 31.527 29.700 0.083 0.000 1.213 219 E HN 0.666 nan 8.360 nan 0.000 0.432 220 L N 4.626 125.691 121.223 -0.263 0.000 2.397 220 L HA 0.150 4.490 4.340 -0.000 0.000 0.271 220 L C 1.272 177.955 176.870 -0.312 0.000 1.148 220 L CA -0.398 54.165 54.840 -0.462 0.000 0.825 220 L CB 0.343 42.199 42.059 -0.339 0.000 1.117 220 L HN 0.697 nan 8.230 nan 0.000 0.456 221 I N -0.085 120.244 120.570 -0.402 0.000 2.236 221 I HA -0.287 3.883 4.170 -0.000 0.000 0.249 221 I C 1.608 177.609 176.117 -0.193 0.000 1.102 221 I CA 1.296 62.408 61.300 -0.315 0.000 1.365 221 I CB -0.934 36.833 38.000 -0.388 0.000 1.051 221 I HN 0.632 nan 8.210 nan 0.000 0.420 222 D N 1.289 121.581 120.400 -0.181 0.000 2.268 222 D HA -0.251 4.388 4.640 -0.000 0.000 0.189 222 D C 1.978 178.231 176.300 -0.079 0.000 1.010 222 D CA 2.121 56.054 54.000 -0.111 0.000 0.862 222 D CB -0.330 40.409 40.800 -0.101 0.000 0.943 222 D HN 0.434 nan 8.370 nan 0.000 0.451 223 N N -0.513 118.143 118.700 -0.074 0.000 2.251 223 N HA -0.002 4.737 4.740 -0.000 0.000 0.181 223 N C 1.835 177.342 175.510 -0.006 0.000 1.019 223 N CA 0.497 53.534 53.050 -0.022 0.000 0.862 223 N CB -0.271 38.217 38.487 0.001 0.000 0.992 223 N HN 0.040 nan 8.380 nan 0.000 0.429 224 S N 0.924 116.593 115.700 -0.051 0.000 2.380 224 S HA -0.132 4.337 4.470 -0.000 0.000 0.229 224 S C 2.116 176.626 174.600 -0.150 0.000 1.043 224 S CA 1.311 59.446 58.200 -0.110 0.000 1.038 224 S CB -0.408 62.697 63.200 -0.160 0.000 0.872 224 S HN 0.283 nan 8.310 nan 0.000 0.456 225 V N 1.304 121.150 119.914 -0.114 0.000 2.446 225 V HA 0.073 4.193 4.120 -0.000 0.000 0.244 225 V C 1.836 177.895 176.094 -0.059 0.000 1.039 225 V CA 1.066 63.306 62.300 -0.101 0.000 1.045 225 V CB -0.383 31.390 31.823 -0.084 0.000 0.681 225 V HN 0.516 nan 8.190 nan 0.000 0.459 226 L N 0.042 121.246 121.223 -0.031 0.000 1.989 226 L HA -0.225 4.115 4.340 -0.000 0.000 0.211 226 L C 2.780 179.668 176.870 0.031 0.000 1.071 226 L CA 2.522 57.362 54.840 0.000 0.000 0.749 226 L CB -0.404 41.658 42.059 0.005 0.000 0.890 226 L HN 0.345 nan 8.230 nan 0.000 0.431 227 K N -1.001 119.439 120.400 0.066 0.000 2.057 227 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 227 K C 1.876 178.584 176.600 0.181 0.000 1.050 227 K CA 1.264 57.640 56.287 0.148 0.000 0.935 227 K CB -0.137 32.512 32.500 0.249 0.000 0.715 227 K HN 0.220 nan 8.250 nan 0.000 0.439 228 V N 1.093 121.052 119.914 0.074 0.000 2.407 228 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 228 V C 2.194 178.279 176.094 -0.015 0.000 1.055 228 V CA 1.428 63.722 62.300 -0.011 0.000 1.049 228 V CB -0.232 31.430 31.823 -0.269 0.000 0.662 228 V HN 0.081 nan 8.190 nan 0.000 0.455 229 V N 0.749 120.642 119.914 -0.035 0.000 2.488 229 V HA -0.181 3.939 4.120 -0.000 0.000 0.246 229 V C 2.719 178.874 176.094 0.102 0.000 1.046 229 V CA 2.204 64.480 62.300 -0.040 0.000 1.053 229 V CB -0.935 30.865 31.823 -0.039 0.000 0.679 229 V HN 0.808 nan 8.190 nan 0.000 0.458 230 T N -1.486 113.125 114.554 0.095 0.000 2.867 230 T HA -0.095 4.254 4.350 -0.000 0.000 0.268 230 T C 0.966 175.740 174.700 0.123 0.000 1.057 230 T CA 1.488 63.654 62.100 0.109 0.000 1.136 230 T CB -0.193 68.720 68.868 0.076 0.000 0.874 230 T HN 0.434 nan 8.240 nan 0.000 0.466 231 N N 0.953 119.729 118.700 0.127 0.000 2.827 231 N HA 0.319 5.059 4.740 -0.000 0.000 0.240 231 N C -2.845 172.755 175.510 0.152 0.000 1.352 231 N CA -1.613 51.513 53.050 0.126 0.000 0.760 231 N CB 1.436 39.976 38.487 0.088 0.000 1.426 231 N HN -0.162 nan 8.380 nan 0.000 0.561 232 P HA -0.140 nan 4.420 nan 0.000 0.218 232 P C 1.040 178.443 177.300 0.171 0.000 1.146 232 P CA 1.271 64.451 63.100 0.134 0.000 0.813 232 P CB 0.221 31.974 31.700 0.088 0.000 0.778 233 S N -0.915 114.861 115.700 0.127 0.000 2.481 233 S HA 0.038 4.507 4.470 -0.000 0.000 0.231 233 S C 1.952 176.589 174.600 0.062 0.000 0.996 233 S CA 0.677 58.934 58.200 0.094 0.000 0.942 233 S CB -1.142 62.096 63.200 0.064 0.000 0.768 233 S HN 0.110 nan 8.310 nan 0.000 0.520 234 A N 0.184 123.027 122.820 0.038 0.000 2.225 234 A HA 0.130 4.449 4.320 -0.000 0.000 0.215 234 A C 0.849 178.220 177.584 -0.355 0.000 1.164 234 A CA 0.598 52.541 52.037 -0.157 0.000 0.710 234 A CB -0.702 18.160 19.000 -0.230 0.000 0.780 234 A HN 0.682 nan 8.150 nan 0.000 0.473 235 Y N -1.564 118.745 120.300 0.014 0.000 2.716 235 Y HA 0.170 4.720 4.550 -0.000 0.000 0.260 235 Y C 1.570 177.482 175.900 0.020 0.000 1.141 235 Y CA 0.049 58.157 58.100 0.014 0.000 1.168 235 Y CB -0.051 38.412 38.460 0.006 0.000 1.189 235 Y HN 0.139 nan 8.280 nan 0.000 0.549 236 T N -0.189 114.431 114.554 0.109 0.000 3.148 236 T HA -0.069 4.281 4.350 -0.000 0.000 0.253 236 T C 0.629 175.371 174.700 0.070 0.000 1.134 236 T CA 0.975 63.129 62.100 0.089 0.000 1.051 236 T CB -0.199 68.709 68.868 0.066 0.000 0.959 236 T HN 0.452 nan 8.240 nan 0.000 0.525 237 D N 0.329 120.765 120.400 0.059 0.000 3.010 237 D HA 0.500 5.140 4.640 -0.000 0.000 0.347 237 D C 0.728 177.069 176.300 0.068 0.000 1.340 237 D CA -0.367 53.663 54.000 0.050 0.000 0.858 237 D CB 0.250 41.065 40.800 0.024 0.000 1.111 237 D HN 0.218 nan 8.370 nan 0.000 0.482 238 A N 0.308 123.191 122.820 0.105 0.000 2.901 238 A HA 0.462 4.782 4.320 -0.000 0.000 0.212 238 A C 0.597 178.241 177.584 0.099 0.000 2.026 238 A CA 0.388 52.508 52.037 0.138 0.000 0.806 238 A CB -0.283 18.835 19.000 0.197 0.000 1.353 238 A HN 0.454 nan 8.150 nan 0.000 0.496 239 V N 0.960 120.933 119.914 0.097 0.000 4.056 239 V HA -0.146 3.974 4.120 -0.000 0.000 0.459 239 V C -0.237 175.871 176.094 0.022 0.000 0.682 239 V CA 0.439 62.778 62.300 0.065 0.000 1.872 239 V CB -2.366 29.504 31.823 0.079 0.000 2.268 239 V HN 0.679 nan 8.190 nan 0.000 0.494 240 S N 3.989 119.695 115.700 0.011 0.000 2.475 240 S HA 0.813 5.283 4.470 -0.000 0.000 0.298 240 S C -0.058 174.541 174.600 -0.001 0.000 1.119 240 S CA -0.784 57.418 58.200 0.003 0.000 1.085 240 S CB 2.199 65.390 63.200 -0.014 0.000 1.028 240 S HN 0.814 nan 8.310 nan 0.000 0.489 241 V N 1.240 121.169 119.914 0.024 0.000 2.667 241 V HA 0.857 4.977 4.120 -0.000 0.000 0.308 241 V C 0.067 176.299 176.094 0.230 0.000 1.048 241 V CA -0.913 61.445 62.300 0.097 0.000 0.928 241 V CB 0.605 32.463 31.823 0.058 0.000 1.004 241 V HN 1.205 nan 8.190 nan 0.000 0.444 242 C N 1.821 121.259 119.300 0.231 0.000 3.303 242 C HA 0.684 5.144 4.460 -0.000 0.000 0.340 242 C C -3.166 171.685 174.990 -0.231 0.000 1.274 242 C CA -1.484 57.557 59.018 0.038 0.000 1.234 242 C CB 1.268 29.032 27.740 0.040 0.000 1.532 242 C HN 0.643 nan 8.230 nan 0.000 0.483 243 P HA 0.193 nan 4.420 nan 0.000 0.271 243 P C 0.883 177.926 177.300 -0.429 0.000 1.244 243 P CA 0.137 62.870 63.100 -0.613 0.000 0.793 243 P CB 0.628 31.908 31.700 -0.699 0.000 0.984 244 N N 0.468 118.898 118.700 -0.450 0.000 2.049 244 N HA -0.200 4.540 4.740 -0.000 0.000 0.198 244 N C 1.449 176.518 175.510 -0.734 0.000 1.030 244 N CA 1.724 54.431 53.050 -0.572 0.000 0.870 244 N CB -0.849 37.230 38.487 -0.678 0.000 1.045 244 N HN 0.272 nan 8.380 nan 0.000 0.434 245 L N 0.005 120.749 121.223 -0.799 0.000 2.023 245 L HA -0.098 4.241 4.340 -0.000 0.000 0.205 245 L C 1.980 178.653 176.870 -0.328 0.000 1.073 245 L CA 1.468 55.947 54.840 -0.602 0.000 0.745 245 L CB -1.001 40.778 42.059 -0.468 0.000 0.900 245 L HN 0.134 nan 8.230 nan 0.000 0.435 246 Y N 0.283 120.458 120.300 -0.209 0.000 2.193 246 Y HA -0.145 4.405 4.550 -0.000 0.000 0.285 246 Y C 2.544 178.349 175.900 -0.158 0.000 1.166 246 Y CA 1.039 59.041 58.100 -0.163 0.000 1.181 246 Y CB -1.773 36.584 38.460 -0.172 0.000 0.976 246 Y HN 0.263 nan 8.280 nan 0.000 0.520 247 G N -0.450 108.312 108.800 -0.062 0.000 2.421 247 G HA2 -0.304 3.655 3.960 -0.000 0.000 0.216 247 G HA3 -0.304 3.655 3.960 -0.000 0.000 0.216 247 G C 1.437 176.281 174.900 -0.094 0.000 1.171 247 G CA 1.253 46.299 45.100 -0.090 0.000 0.775 247 G HN 0.383 nan 8.290 nan 0.000 0.543 248 D N 0.467 120.791 120.400 -0.126 0.000 2.149 248 D HA -0.072 4.568 4.640 -0.000 0.000 0.198 248 D C 2.480 178.765 176.300 -0.024 0.000 0.990 248 D CA 0.672 54.637 54.000 -0.059 0.000 0.839 248 D CB -0.191 40.611 40.800 0.003 0.000 0.948 248 D HN 0.400 nan 8.370 nan 0.000 0.460 249 I N -0.232 120.327 120.570 -0.019 0.000 2.277 249 I HA -0.152 4.017 4.170 -0.000 0.000 0.243 249 I C 2.453 178.552 176.117 -0.030 0.000 1.094 249 I CA 0.326 61.620 61.300 -0.009 0.000 1.393 249 I CB -0.078 37.929 38.000 0.012 0.000 1.078 249 I HN 0.022 nan 8.210 nan 0.000 0.417 250 L N 0.574 121.774 121.223 -0.038 0.000 2.131 250 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 250 L C 2.802 179.627 176.870 -0.074 0.000 1.092 250 L CA 1.779 56.578 54.840 -0.067 0.000 0.759 250 L CB -0.643 41.369 42.059 -0.077 0.000 0.903 250 L HN 0.411 nan 8.230 nan 0.000 0.435 251 S N -1.123 114.539 115.700 -0.063 0.000 2.371 251 S HA -0.169 4.301 4.470 -0.000 0.000 0.224 251 S C 1.478 176.047 174.600 -0.051 0.000 1.029 251 S CA 1.156 59.319 58.200 -0.062 0.000 0.978 251 S CB -0.417 62.744 63.200 -0.066 0.000 0.833 251 S HN 0.317 nan 8.310 nan 0.000 0.466 252 D N 1.526 121.901 120.400 -0.042 0.000 2.178 252 D HA 0.032 4.671 4.640 -0.000 0.000 0.201 252 D C 1.850 178.127 176.300 -0.039 0.000 0.980 252 D CA 0.723 54.704 54.000 -0.031 0.000 0.842 252 D CB -0.275 40.513 40.800 -0.020 0.000 0.948 252 D HN 0.356 nan 8.370 nan 0.000 0.472 253 L N 0.423 121.614 121.223 -0.053 0.000 2.005 253 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 253 L C 1.715 178.526 176.870 -0.097 0.000 1.072 253 L CA 1.220 56.015 54.840 -0.074 0.000 0.744 253 L CB -0.191 41.816 42.059 -0.086 0.000 0.895 253 L HN -0.033 nan 8.230 nan 0.000 0.433 254 N N 0.074 118.715 118.700 -0.098 0.000 2.091 254 N HA -0.210 4.530 4.740 -0.000 0.000 0.193 254 N C 1.907 177.377 175.510 -0.065 0.000 1.021 254 N CA 1.835 54.827 53.050 -0.097 0.000 0.862 254 N CB -0.520 37.917 38.487 -0.084 0.000 1.018 254 N HN 0.311 nan 8.380 nan 0.000 0.429 255 S N -0.289 115.386 115.700 -0.041 0.000 2.382 255 S HA -0.052 4.418 4.470 -0.000 0.000 0.228 255 S C 2.044 176.643 174.600 -0.001 0.000 1.027 255 S CA 1.153 59.346 58.200 -0.011 0.000 0.991 255 S CB -0.685 62.512 63.200 -0.005 0.000 0.823 255 S HN 0.582 nan 8.310 nan 0.000 0.469 256 G N 1.542 110.327 108.800 -0.025 0.000 2.422 256 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.218 256 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.218 256 G C 1.326 176.207 174.900 -0.032 0.000 1.146 256 G CA 0.539 45.631 45.100 -0.014 0.000 0.769 256 G HN 0.428 nan 8.290 nan 0.000 0.547 257 L N 1.283 122.422 121.223 -0.140 0.000 2.027 257 L HA -0.081 4.258 4.340 -0.000 0.000 0.206 257 L C 3.340 180.209 176.870 -0.001 0.000 1.074 257 L CA 1.568 56.256 54.840 -0.254 0.000 0.745 257 L CB -0.406 41.433 42.059 -0.367 0.000 0.898 257 L HN 0.436 nan 8.230 nan 0.000 0.433 258 S N -0.388 115.325 115.700 0.023 0.000 2.371 258 S HA -0.037 4.432 4.470 -0.000 0.000 0.224 258 S C 1.642 176.331 174.600 0.149 0.000 1.029 258 S CA 0.856 59.107 58.200 0.084 0.000 0.978 258 S CB 0.006 63.245 63.200 0.065 0.000 0.833 258 S HN 0.335 nan 8.310 nan 0.000 0.466 259 A N -0.953 121.960 122.820 0.155 0.000 2.606 259 A HA 0.670 4.990 4.320 -0.000 0.000 0.230 259 A C 1.607 179.339 177.584 0.247 0.000 1.279 259 A CA 0.579 52.768 52.037 0.253 0.000 1.010 259 A CB -0.291 18.819 19.000 0.185 0.000 1.271 259 A HN 1.516 nan 8.150 nan 0.000 0.584 260 G N 0.059 108.954 108.800 0.158 0.000 2.284 260 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.261 260 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.261 260 G C 0.784 175.744 174.900 0.100 0.000 0.997 260 G CA 1.418 46.598 45.100 0.134 0.000 0.621 260 G HN 1.966 nan 8.290 nan 0.000 0.534 261 S N -0.900 114.858 115.700 0.097 0.000 3.132 261 S HA 0.773 5.243 4.470 -0.000 0.000 0.322 261 S C 0.517 175.144 174.600 0.045 0.000 1.124 261 S CA 0.002 58.237 58.200 0.058 0.000 0.906 261 S CB 1.177 64.405 63.200 0.046 0.000 1.349 261 S HN 1.428 nan 8.310 nan 0.000 0.686 262 L N -2.033 119.211 121.223 0.035 0.000 3.366 262 L HA 0.643 4.983 4.340 -0.000 0.000 0.304 262 L C 0.901 177.809 176.870 0.064 0.000 1.292 262 L CA -0.329 54.534 54.840 0.037 0.000 1.012 262 L CB -0.097 41.976 42.059 0.023 0.000 1.414 262 L HN 0.783 nan 8.230 nan 0.000 0.603 263 G N 0.508 109.329 108.800 0.035 0.000 2.848 263 G HA2 0.115 4.075 3.960 -0.000 0.000 0.208 263 G HA3 0.115 4.075 3.960 -0.000 0.000 0.208 263 G C 1.081 175.993 174.900 0.020 0.000 1.152 263 G CA 0.292 45.402 45.100 0.016 0.000 0.789 263 G HN 0.420 nan 8.290 nan 0.000 0.531 264 L N 0.427 121.658 121.223 0.014 0.000 2.858 264 L HA 0.193 4.533 4.340 -0.000 0.000 0.251 264 L C 0.211 177.102 176.870 0.036 0.000 1.149 264 L CA 0.017 54.859 54.840 0.003 0.000 0.955 264 L CB 0.501 42.541 42.059 -0.031 0.000 1.289 264 L HN -0.049 nan 8.230 nan 0.000 0.542 265 T N 2.388 116.966 114.554 0.041 0.000 2.771 265 T HA 0.374 4.724 4.350 -0.000 0.000 0.291 265 T C -2.509 172.188 174.700 -0.005 0.000 0.954 265 T CA -1.258 60.853 62.100 0.018 0.000 1.045 265 T CB 1.420 70.291 68.868 0.005 0.000 0.917 265 T HN -0.105 nan 8.240 nan 0.000 0.484 266 P HA 0.486 nan 4.420 nan 0.000 0.296 266 P C -0.974 176.311 177.300 -0.026 0.000 1.301 266 P CA -0.761 62.333 63.100 -0.009 0.000 0.862 266 P CB 1.342 33.063 31.700 0.035 0.000 1.046 267 S N 1.275 116.941 115.700 -0.056 0.000 2.599 267 S HA 0.904 5.374 4.470 -0.000 0.000 0.294 267 S C -1.137 173.395 174.600 -0.114 0.000 1.094 267 S CA -0.905 57.239 58.200 -0.093 0.000 0.931 267 S CB 1.615 64.736 63.200 -0.131 0.000 1.093 267 S HN 0.528 nan 8.310 nan 0.000 0.488 268 A N 2.154 124.851 122.820 -0.205 0.000 2.343 268 A HA 0.689 5.009 4.320 -0.000 0.000 0.308 268 A C -0.843 176.409 177.584 -0.553 0.000 1.092 268 A CA -0.884 50.889 52.037 -0.440 0.000 0.751 268 A CB 0.851 19.680 19.000 -0.284 0.000 1.203 268 A HN 0.803 nan 8.150 nan 0.000 0.452 269 N N 2.396 120.681 118.700 -0.691 0.000 2.609 269 N HA 0.307 5.047 4.740 -0.000 0.000 0.234 269 N C -1.183 173.906 175.510 -0.701 0.000 1.001 269 N CA -0.186 52.517 53.050 -0.578 0.000 0.926 269 N CB 1.185 39.428 38.487 -0.406 0.000 1.130 269 N HN 0.505 nan 8.380 nan 0.000 0.510 270 I N 1.457 121.557 120.570 -0.784 0.000 2.416 270 I HA 0.250 4.420 4.170 -0.000 0.000 0.288 270 I C 1.254 176.791 176.117 -0.968 0.000 1.051 270 I CA -0.093 60.694 61.300 -0.854 0.000 1.375 270 I CB 0.977 38.373 38.000 -1.007 0.000 1.407 270 I HN 0.351 nan 8.210 nan 0.000 0.516 271 G N 3.911 112.339 108.800 -0.621 0.000 2.667 271 G HA2 0.244 4.204 3.960 -0.000 0.000 0.310 271 G HA3 0.244 4.204 3.960 -0.000 0.000 0.310 271 G C 0.782 175.594 174.900 -0.147 0.000 1.259 271 G CA -0.214 44.629 45.100 -0.429 0.000 1.019 271 G HN 0.593 nan 8.290 nan 0.000 0.496 272 H N -0.120 119.085 119.070 0.224 0.000 2.293 272 H HA -0.109 4.447 4.556 -0.000 0.000 0.300 272 H C 2.225 177.681 175.328 0.212 0.000 1.082 272 H CA 2.139 58.374 56.048 0.311 0.000 1.308 272 H CB 0.353 30.288 29.762 0.288 0.000 1.375 272 H HN 0.625 nan 8.280 nan 0.000 0.495 273 K N -0.637 119.944 120.400 0.301 0.000 2.399 273 K HA 0.187 4.507 4.320 -0.000 0.000 0.196 273 K C 0.494 177.220 176.600 0.209 0.000 1.117 273 K CA 0.055 56.484 56.287 0.236 0.000 0.965 273 K CB 0.731 33.348 32.500 0.194 0.000 0.983 273 K HN -0.065 nan 8.250 nan 0.000 0.531 274 I N 0.966 121.627 120.570 0.152 0.000 3.062 274 I HA 0.291 4.461 4.170 -0.000 0.000 0.318 274 I C -0.361 175.743 176.117 -0.021 0.000 1.026 274 I CA -0.573 60.769 61.300 0.071 0.000 1.096 274 I CB 1.947 39.944 38.000 -0.005 0.000 1.348 274 I HN -0.004 nan 8.210 nan 0.000 0.543 275 S N 1.932 117.562 115.700 -0.116 0.000 2.570 275 S HA 0.586 5.056 4.470 -0.000 0.000 0.286 275 S C -1.053 173.309 174.600 -0.397 0.000 1.143 275 S CA -0.530 57.459 58.200 -0.351 0.000 0.921 275 S CB 0.921 63.818 63.200 -0.505 0.000 1.108 275 S HN 0.338 nan 8.310 nan 0.000 0.456 276 I N 3.095 123.329 120.570 -0.560 0.000 2.441 276 I HA 0.542 4.711 4.170 -0.000 0.000 0.295 276 I C -1.283 174.438 176.117 -0.660 0.000 0.994 276 I CA -0.646 60.398 61.300 -0.426 0.000 1.144 276 I CB 1.412 39.233 38.000 -0.298 0.000 1.314 276 I HN 0.494 nan 8.210 nan 0.000 0.445 277 F N 4.195 124.003 119.950 -0.236 0.000 2.427 277 F HA 0.403 4.930 4.527 -0.000 0.000 0.348 277 F C 0.228 175.891 175.800 -0.228 0.000 1.125 277 F CA -0.571 57.300 58.000 -0.215 0.000 0.989 277 F CB 1.391 40.282 39.000 -0.181 0.000 1.165 277 F HN 0.458 nan 8.300 nan 0.000 0.442 278 E N 1.751 121.895 120.200 -0.094 0.000 2.392 278 E HA 0.877 5.227 4.350 -0.000 0.000 0.269 278 E C -1.496 175.006 176.600 -0.162 0.000 0.924 278 E CA -1.548 54.760 56.400 -0.154 0.000 0.784 278 E CB 2.146 31.739 29.700 -0.178 0.000 1.292 278 E HN 0.516 nan 8.360 nan 0.000 0.447 279 A N 0.792 123.470 122.820 -0.236 0.000 2.304 279 A HA 0.431 4.751 4.320 -0.000 0.000 0.301 279 A C 0.739 178.079 177.584 -0.407 0.000 1.132 279 A CA -0.438 51.392 52.037 -0.344 0.000 0.819 279 A CB 0.844 19.526 19.000 -0.530 0.000 1.094 279 A HN 0.777 nan 8.150 nan 0.000 0.492 280 V N -0.331 119.384 119.914 -0.333 0.000 3.621 280 V HA 0.160 4.280 4.120 -0.000 0.000 0.285 280 V C 0.696 176.691 176.094 -0.164 0.000 1.346 280 V CA 0.714 62.887 62.300 -0.211 0.000 1.104 280 V CB -2.318 29.436 31.823 -0.115 0.000 0.913 280 V HN 0.931 nan 8.190 nan 0.000 0.432 281 H N 0.316 119.360 119.070 -0.045 0.000 2.581 281 H HA 0.745 5.301 4.556 -0.000 0.000 0.369 281 H C 0.849 176.153 175.328 -0.040 0.000 1.351 281 H CA -0.059 55.964 56.048 -0.042 0.000 1.434 281 H CB 0.044 29.778 29.762 -0.048 0.000 1.558 281 H HN 0.225 nan 8.280 nan 0.000 0.608 282 G N -0.854 108.064 108.800 0.196 0.000 2.509 282 G HA2 0.236 4.196 3.960 -0.000 0.000 0.269 282 G HA3 0.236 4.196 3.960 -0.000 0.000 0.269 282 G C 0.340 175.323 174.900 0.139 0.000 1.416 282 G CA -0.339 44.824 45.100 0.105 0.000 1.052 282 G HN 0.651 nan 8.290 nan 0.000 0.542 283 S N -0.133 115.604 115.700 0.062 0.000 2.527 283 S HA 0.297 4.767 4.470 -0.000 0.000 0.222 283 S C 1.540 176.153 174.600 0.022 0.000 0.985 283 S CA 0.719 58.946 58.200 0.045 0.000 0.921 283 S CB 0.031 63.244 63.200 0.022 0.000 0.772 283 S HN 1.814 nan 8.310 nan 0.000 0.529 284 A N 2.489 125.314 122.820 0.009 0.000 2.364 284 A HA -0.145 4.175 4.320 -0.000 0.000 0.288 284 A C -0.519 177.054 177.584 -0.019 0.000 1.433 284 A CA 0.738 52.763 52.037 -0.021 0.000 0.757 284 A CB -1.416 17.547 19.000 -0.061 0.000 1.098 284 A HN 0.458 nan 8.150 nan 0.000 0.380 285 P HA -0.178 nan 4.420 nan 0.000 0.220 285 P C 0.864 178.156 177.300 -0.013 0.000 1.148 285 P CA 1.548 64.642 63.100 -0.009 0.000 0.803 285 P CB -0.055 31.642 31.700 -0.005 0.000 0.782 286 D N -0.955 119.435 120.400 -0.016 0.000 2.347 286 D HA -0.029 4.611 4.640 -0.000 0.000 0.213 286 D C 1.499 177.786 176.300 -0.021 0.000 0.985 286 D CA 0.195 54.185 54.000 -0.017 0.000 0.879 286 D CB -0.406 40.385 40.800 -0.016 0.000 0.919 286 D HN 0.184 nan 8.370 nan 0.000 0.526 287 I N 0.727 121.280 120.570 -0.028 0.000 4.025 287 I HA 0.231 4.401 4.170 -0.000 0.000 0.336 287 I C 0.279 176.376 176.117 -0.033 0.000 1.390 287 I CA -0.524 60.755 61.300 -0.035 0.000 1.099 287 I CB 0.277 38.246 38.000 -0.051 0.000 1.049 287 I HN -0.069 nan 8.210 nan 0.000 0.394 288 A N -0.070 122.734 122.820 -0.025 0.000 2.409 288 A HA 0.534 4.854 4.320 -0.000 0.000 0.267 288 A C 1.499 179.073 177.584 -0.017 0.000 1.127 288 A CA 0.538 52.562 52.037 -0.021 0.000 0.795 288 A CB -0.406 18.586 19.000 -0.014 0.000 1.061 288 A HN 0.795 nan 8.150 nan 0.000 0.502 289 G N 1.696 110.485 108.800 -0.017 0.000 2.299 289 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.237 289 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.237 289 G C 0.824 175.715 174.900 -0.013 0.000 1.027 289 G CA 0.690 45.782 45.100 -0.014 0.000 0.619 289 G HN 0.746 nan 8.290 nan 0.000 0.513 290 Q N 0.144 119.935 119.800 -0.016 0.000 2.482 290 Q HA 0.315 4.655 4.340 -0.000 0.000 0.209 290 Q C 0.979 176.970 176.000 -0.016 0.000 0.961 290 Q CA 0.595 56.389 55.803 -0.015 0.000 0.945 290 Q CB 0.190 28.918 28.738 -0.017 0.000 1.012 290 Q HN 0.525 nan 8.270 nan 0.000 0.515 291 D N -0.278 120.110 120.400 -0.019 0.000 2.835 291 D HA -0.167 4.473 4.640 -0.000 0.000 0.230 291 D C -0.098 176.186 176.300 -0.026 0.000 1.130 291 D CA 0.878 54.868 54.000 -0.017 0.000 0.738 291 D CB -0.703 40.093 40.800 -0.005 0.000 1.090 291 D HN 0.342 nan 8.370 nan 0.000 0.433 292 K N -0.839 119.535 120.400 -0.043 0.000 2.373 292 K HA 0.452 4.772 4.320 -0.000 0.000 0.200 292 K C 1.126 177.666 176.600 -0.100 0.000 1.054 292 K CA 0.260 56.510 56.287 -0.061 0.000 1.065 292 K CB 0.769 33.236 32.500 -0.055 0.000 0.886 292 K HN 0.247 nan 8.250 nan 0.000 0.546 293 A N 2.293 125.052 122.820 -0.102 0.000 2.504 293 A HA -0.007 4.312 4.320 -0.000 0.000 0.242 293 A C 0.095 177.561 177.584 -0.196 0.000 1.100 293 A CA 0.272 52.221 52.037 -0.147 0.000 0.786 293 A CB 0.012 18.943 19.000 -0.114 0.000 1.050 293 A HN 0.247 nan 8.150 nan 0.000 0.512 294 N N 0.071 118.619 118.700 -0.254 0.000 2.682 294 N HA 0.313 5.053 4.740 -0.000 0.000 0.252 294 N C -2.040 173.332 175.510 -0.229 0.000 1.081 294 N CA -2.105 50.752 53.050 -0.321 0.000 0.844 294 N CB 1.403 39.669 38.487 -0.369 0.000 1.167 294 N HN 0.200 nan 8.380 nan 0.000 0.523 295 P HA -0.136 nan 4.420 nan 0.000 0.220 295 P C 0.933 178.251 177.300 0.029 0.000 1.144 295 P CA 1.080 64.176 63.100 -0.006 0.000 0.800 295 P CB 0.226 31.976 31.700 0.084 0.000 0.772 296 T N 0.443 114.969 114.554 -0.047 0.000 2.649 296 T HA -0.244 4.105 4.350 -0.000 0.000 0.268 296 T C 2.013 176.746 174.700 0.056 0.000 1.036 296 T CA 2.130 64.250 62.100 0.033 0.000 1.157 296 T CB -0.926 67.911 68.868 -0.051 0.000 0.861 296 T HN 0.175 nan 8.240 nan 0.000 0.445 297 A N 1.465 124.318 122.820 0.055 0.000 1.849 297 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 297 A C 2.288 179.910 177.584 0.062 0.000 1.202 297 A CA 1.798 53.895 52.037 0.099 0.000 0.629 297 A CB -1.094 18.069 19.000 0.272 0.000 0.834 297 A HN 0.397 nan 8.150 nan 0.000 0.447 298 L N -1.028 120.239 121.223 0.075 0.000 2.042 298 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 298 L C 2.220 179.098 176.870 0.013 0.000 1.076 298 L CA 1.704 56.545 54.840 0.000 0.000 0.749 298 L CB -0.775 41.282 42.059 -0.004 0.000 0.893 298 L HN 0.306 nan 8.230 nan 0.000 0.432 299 L N -0.794 120.468 121.223 0.065 0.000 2.043 299 L HA -0.228 4.111 4.340 -0.000 0.000 0.212 299 L C 2.421 179.361 176.870 0.117 0.000 1.075 299 L CA 1.829 56.735 54.840 0.111 0.000 0.752 299 L CB -0.856 41.301 42.059 0.163 0.000 0.891 299 L HN 0.297 nan 8.230 nan 0.000 0.432 300 L N -1.843 119.436 121.223 0.094 0.000 2.156 300 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 300 L C 2.334 179.250 176.870 0.078 0.000 1.095 300 L CA 0.861 55.755 54.840 0.091 0.000 0.770 300 L CB -0.481 41.627 42.059 0.081 0.000 0.914 300 L HN 0.165 nan 8.230 nan 0.000 0.439 301 S N -0.583 115.150 115.700 0.056 0.000 2.402 301 S HA -0.138 4.332 4.470 -0.000 0.000 0.229 301 S C 2.183 176.786 174.600 0.006 0.000 1.021 301 S CA 1.314 59.552 58.200 0.063 0.000 0.974 301 S CB -0.113 63.106 63.200 0.033 0.000 0.800 301 S HN 0.400 nan 8.310 nan 0.000 0.484 302 S N 1.335 117.042 115.700 0.012 0.000 2.356 302 S HA -0.023 4.447 4.470 -0.000 0.000 0.223 302 S C 1.282 175.943 174.600 0.102 0.000 1.032 302 S CA 0.509 58.743 58.200 0.057 0.000 1.005 302 S CB -0.487 62.823 63.200 0.183 0.000 0.867 302 S HN 0.298 nan 8.310 nan 0.000 0.449 307 N N 0.244 118.913 118.700 -0.051 0.000 2.061 307 N HA -0.177 4.562 4.740 -0.000 0.000 0.193 307 N C 0.945 176.472 175.510 0.028 0.000 1.030 307 N CA 1.394 54.443 53.050 -0.003 0.000 0.856 307 N CB -0.427 38.078 38.487 0.031 0.000 1.023 307 N HN 0.517 nan 8.380 nan 0.000 0.424 311 L N 3.085 124.280 121.223 -0.046 0.000 2.912 311 L HA 0.150 4.489 4.340 -0.000 0.000 0.246 311 L C 2.135 179.031 176.870 0.043 0.000 1.371 311 L CA 0.039 54.886 54.840 0.012 0.000 1.196 311 L CB -0.919 41.101 42.059 -0.064 0.000 1.596 311 L HN 0.059 nan 8.230 nan 0.000 0.429 312 T N -0.186 114.380 114.554 0.021 0.000 2.564 312 T HA -0.282 4.068 4.350 -0.000 0.000 0.264 312 T C 1.739 176.443 174.700 0.006 0.000 1.100 312 T CA 2.219 64.323 62.100 0.008 0.000 1.171 312 T CB -0.245 68.623 68.868 -0.000 0.000 0.863 312 T HN 0.549 nan 8.240 nan 0.000 0.430 313 N N 0.834 119.532 118.700 -0.003 0.000 2.091 313 N HA -0.156 4.584 4.740 -0.000 0.000 0.193 313 N C 1.740 177.174 175.510 -0.125 0.000 1.021 313 N CA 1.782 54.788 53.050 -0.075 0.000 0.862 313 N CB -0.676 37.740 38.487 -0.119 0.000 1.018 313 N HN 0.604 nan 8.380 nan 0.000 0.429 314 H N 0.708 119.731 119.070 -0.079 0.000 2.357 314 H HA 0.142 4.698 4.556 -0.000 0.000 0.301 314 H C 2.151 177.408 175.328 -0.118 0.000 1.082 314 H CA 1.535 57.510 56.048 -0.122 0.000 1.342 314 H CB -0.244 29.409 29.762 -0.181 0.000 1.389 314 H HN 0.291 nan 8.280 nan 0.000 0.511 315 A N 1.094 123.934 122.820 0.034 0.000 1.851 315 A HA -0.239 4.081 4.320 -0.000 0.000 0.216 315 A C 1.850 179.440 177.584 0.009 0.000 1.195 315 A CA 2.134 54.178 52.037 0.011 0.000 0.622 315 A CB -0.609 18.397 19.000 0.009 0.000 0.831 315 A HN 0.370 nan 8.150 nan 0.000 0.444 316 D N -0.793 119.606 120.400 -0.003 0.000 2.158 316 D HA -0.213 4.427 4.640 -0.000 0.000 0.197 316 D C 2.007 178.298 176.300 -0.015 0.000 0.995 316 D CA 1.593 55.589 54.000 -0.007 0.000 0.846 316 D CB -0.478 40.312 40.800 -0.017 0.000 0.941 316 D HN 0.738 nan 8.370 nan 0.000 0.456 317 Q N 0.255 120.033 119.800 -0.037 0.000 2.020 317 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 317 Q C 2.236 178.224 176.000 -0.020 0.000 0.982 317 Q CA 1.155 56.929 55.803 -0.048 0.000 0.838 317 Q CB -0.118 28.562 28.738 -0.097 0.000 0.899 317 Q HN 0.310 nan 8.270 nan 0.000 0.423 318 I N 0.375 120.940 120.570 -0.008 0.000 2.676 318 I HA -0.202 3.968 4.170 -0.000 0.000 0.259 318 I C 2.557 178.702 176.117 0.047 0.000 1.194 318 I CA 0.830 62.143 61.300 0.023 0.000 1.473 318 I CB -0.268 37.752 38.000 0.035 0.000 1.096 318 I HN 0.408 nan 8.210 nan 0.000 0.443 319 Q N 1.236 121.060 119.800 0.040 0.000 2.252 319 Q HA -0.118 4.222 4.340 -0.000 0.000 0.195 319 Q C 1.949 177.972 176.000 0.038 0.000 0.974 319 Q CA 0.860 56.694 55.803 0.052 0.000 0.846 319 Q CB 0.005 28.776 28.738 0.055 0.000 0.943 319 Q HN 0.291 nan 8.270 nan 0.000 0.516 320 N N 0.533 119.248 118.700 0.025 0.000 2.036 320 N HA -0.140 4.600 4.740 -0.000 0.000 0.195 320 N C 0.610 176.128 175.510 0.014 0.000 1.037 320 N CA 1.671 54.731 53.050 0.018 0.000 0.855 320 N CB -0.175 38.316 38.487 0.007 0.000 1.033 320 N HN 0.377 nan 8.380 nan 0.000 0.423 321 A N -0.640 122.182 122.820 0.004 0.000 2.710 321 A HA 0.585 4.905 4.320 -0.000 0.000 0.253 321 A C 0.568 178.152 177.584 0.001 0.000 1.658 321 A CA 0.088 52.123 52.037 -0.002 0.000 0.851 321 A CB -0.390 18.602 19.000 -0.014 0.000 1.658 321 A HN 0.654 nan 8.150 nan 0.000 0.585 322 V N -2.957 116.948 119.914 -0.016 0.000 2.994 322 V HA -0.402 3.718 4.120 -0.000 0.000 0.287 322 V C 1.631 177.714 176.094 -0.018 0.000 2.464 322 V CA 1.792 64.074 62.300 -0.030 0.000 2.170 322 V CB -2.478 29.339 31.823 -0.010 0.000 1.557 322 V HN 2.023 nan 8.190 nan 0.000 0.488 323 L N -2.959 118.245 121.223 -0.031 0.000 2.411 323 L HA -0.383 3.957 4.340 -0.000 0.000 0.234 323 L C 2.242 179.166 176.870 0.090 0.000 1.140 323 L CA 2.950 57.812 54.840 0.036 0.000 0.850 323 L CB -2.030 40.133 42.059 0.174 0.000 0.970 323 L HN 0.909 nan 8.230 nan 0.000 0.441 324 S N -1.466 114.286 115.700 0.086 0.000 2.387 324 S HA -0.239 4.231 4.470 -0.000 0.000 0.230 324 S C 1.939 176.580 174.600 0.068 0.000 1.035 324 S CA 2.150 60.401 58.200 0.085 0.000 1.014 324 S CB -0.385 62.857 63.200 0.070 0.000 0.836 324 S HN 0.707 nan 8.310 nan 0.000 0.466 325 T N 0.707 115.283 114.554 0.036 0.000 3.009 325 T HA 0.115 4.465 4.350 -0.000 0.000 0.258 325 T C 1.667 176.371 174.700 0.007 0.000 1.063 325 T CA 0.866 62.979 62.100 0.022 0.000 1.139 325 T CB -0.209 68.662 68.868 0.006 0.000 0.890 325 T HN 0.511 nan 8.240 nan 0.000 0.471 326 I N 0.908 121.458 120.570 -0.034 0.000 2.830 326 I HA 0.306 4.476 4.170 -0.000 0.000 0.263 326 I C 1.804 177.916 176.117 -0.009 0.000 1.230 326 I CA 0.992 62.237 61.300 -0.090 0.000 1.480 326 I CB -0.349 37.489 38.000 -0.269 0.000 1.095 326 I HN 0.090 nan 8.210 nan 0.000 0.455 327 A N 0.431 123.308 122.820 0.094 0.000 2.223 327 A HA 0.338 4.658 4.320 -0.000 0.000 0.222 327 A C 0.669 178.333 177.584 0.133 0.000 1.317 327 A CA 0.143 52.299 52.037 0.199 0.000 0.985 327 A CB -0.981 18.154 19.000 0.226 0.000 0.858 327 A HN 0.413 nan 8.150 nan 0.000 0.496 328 S N 0.042 115.795 115.700 0.087 0.000 2.707 328 S HA 0.633 5.103 4.470 -0.000 0.000 0.312 328 S C -0.087 174.546 174.600 0.056 0.000 1.116 328 S CA 0.001 58.245 58.200 0.072 0.000 1.078 328 S CB 1.215 64.448 63.200 0.056 0.000 0.997 328 S HN 1.584 nan 8.310 nan 0.000 0.477 329 G N 4.751 113.590 108.800 0.064 0.000 3.306 329 G HA2 0.012 3.971 3.960 -0.000 0.000 0.672 329 G HA3 0.012 3.971 3.960 -0.000 0.000 0.672 329 G C -2.834 172.107 174.900 0.068 0.000 1.212 329 G CA -1.023 44.109 45.100 0.053 0.000 1.150 329 G HN 0.416 nan 8.290 nan 0.000 0.509 330 P HA -0.044 nan 4.420 nan 0.000 0.228 330 P C 1.836 179.175 177.300 0.065 0.000 1.151 330 P CA 1.353 64.496 63.100 0.071 0.000 0.770 330 P CB 0.310 32.046 31.700 0.060 0.000 0.786 331 E N -0.644 119.589 120.200 0.055 0.000 2.106 331 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 331 E C 0.759 177.400 176.600 0.068 0.000 0.984 331 E CA 0.963 57.393 56.400 0.050 0.000 0.806 331 E CB -0.784 28.937 29.700 0.035 0.000 0.750 331 E HN 0.267 nan 8.360 nan 0.000 0.458 332 N N 1.062 119.811 118.700 0.081 0.000 2.295 332 N HA 0.069 4.808 4.740 -0.000 0.000 0.273 332 N C 0.369 176.000 175.510 0.201 0.000 1.318 332 N CA -0.066 53.065 53.050 0.135 0.000 0.935 332 N CB -0.028 38.511 38.487 0.086 0.000 1.061 332 N HN 0.045 nan 8.380 nan 0.000 0.462 333 R N -1.621 119.083 120.500 0.340 0.000 3.672 333 R HA -0.136 4.204 4.340 -0.000 0.000 0.560 333 R C -0.613 175.727 176.300 0.067 0.000 0.241 333 R CA 0.744 56.970 56.100 0.209 0.000 1.736 333 R CB -1.931 28.435 30.300 0.110 0.000 0.986 333 R HN 0.666 nan 8.270 nan 0.000 0.574 334 T N -1.109 113.383 114.554 -0.104 0.000 2.858 334 T HA 0.473 4.823 4.350 -0.000 0.000 0.285 334 T C 1.422 176.067 174.700 -0.092 0.000 1.052 334 T CA -0.283 61.736 62.100 -0.134 0.000 1.009 334 T CB 1.677 70.379 68.868 -0.277 0.000 1.241 334 T HN 0.662 nan 8.240 nan 0.000 0.542 335 G N 1.026 109.777 108.800 -0.081 0.000 2.442 335 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.219 335 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.219 335 G C 1.125 175.991 174.900 -0.057 0.000 1.141 335 G CA 1.119 46.188 45.100 -0.051 0.000 0.763 335 G HN 0.897 nan 8.290 nan 0.000 0.554 336 D N 0.393 120.727 120.400 -0.110 0.000 2.350 336 D HA -0.069 4.570 4.640 -0.000 0.000 0.216 336 D C 1.645 177.857 176.300 -0.148 0.000 0.968 336 D CA 0.446 54.370 54.000 -0.125 0.000 0.894 336 D CB -0.184 40.504 40.800 -0.187 0.000 0.909 336 D HN 0.398 nan 8.370 nan 0.000 0.520 337 L N -0.553 120.582 121.223 -0.147 0.000 3.202 337 L HA 0.452 4.792 4.340 -0.000 0.000 0.278 337 L C 1.105 178.057 176.870 0.138 0.000 1.268 337 L CA 0.003 54.775 54.840 -0.114 0.000 1.034 337 L CB 0.496 42.357 42.059 -0.330 0.000 1.407 337 L HN 0.045 nan 8.230 nan 0.000 0.581 338 A N -0.532 122.352 122.820 0.107 0.000 4.109 338 A HA -0.201 4.119 4.320 -0.000 0.000 0.250 338 A C 1.278 178.899 177.584 0.060 0.000 0.772 338 A CA 0.877 52.971 52.037 0.094 0.000 1.320 338 A CB -2.169 16.907 19.000 0.127 0.000 1.076 338 A HN 0.557 nan 8.150 nan 0.000 0.723 339 G N -1.284 107.548 108.800 0.053 0.000 2.794 339 G HA2 0.379 4.339 3.960 -0.000 0.000 0.249 339 G HA3 0.379 4.339 3.960 -0.000 0.000 0.249 339 G C 0.995 175.915 174.900 0.033 0.000 1.236 339 G CA 1.304 46.434 45.100 0.050 0.000 0.880 339 G HN 1.716 nan 8.290 nan 0.000 0.586 340 T N -3.044 111.535 114.554 0.042 0.000 2.975 340 T HA 0.565 4.915 4.350 -0.000 0.000 0.257 340 T C 1.058 175.781 174.700 0.037 0.000 1.003 340 T CA 0.668 62.788 62.100 0.032 0.000 0.932 340 T CB 0.202 69.090 68.868 0.032 0.000 1.087 340 T HN 0.926 nan 8.240 nan 0.000 0.512 341 A N 1.839 124.695 122.820 0.060 0.000 2.366 341 A HA 0.597 4.917 4.320 -0.000 0.000 0.249 341 A C 0.679 178.299 177.584 0.059 0.000 1.084 341 A CA -0.123 51.963 52.037 0.081 0.000 0.794 341 A CB 0.256 19.348 19.000 0.154 0.000 1.034 341 A HN 0.398 nan 8.150 nan 0.000 0.491 342 T N -0.679 113.914 114.554 0.064 0.000 2.862 342 T HA 0.309 4.659 4.350 -0.000 0.000 0.276 342 T C 1.464 176.206 174.700 0.069 0.000 0.974 342 T CA 0.393 62.518 62.100 0.041 0.000 0.966 342 T CB 0.635 69.523 68.868 0.033 0.000 1.072 342 T HN 0.566 nan 8.240 nan 0.000 0.538 343 T N 1.955 116.527 114.554 0.031 0.000 2.720 343 T HA -0.096 4.253 4.350 -0.000 0.000 0.268 343 T C 2.241 177.006 174.700 0.108 0.000 1.037 343 T CA 1.971 64.101 62.100 0.050 0.000 1.144 343 T CB -0.537 68.335 68.868 0.007 0.000 0.864 343 T HN 0.611 nan 8.240 nan 0.000 0.444 344 S N 1.612 117.355 115.700 0.072 0.000 2.354 344 S HA -0.149 4.320 4.470 -0.000 0.000 0.219 344 S C 2.522 177.171 174.600 0.082 0.000 1.035 344 S CA 1.719 59.958 58.200 0.065 0.000 1.037 344 S CB -0.547 62.677 63.200 0.040 0.000 0.956 344 S HN 0.774 nan 8.310 nan 0.000 0.428 345 S N 0.863 116.615 115.700 0.085 0.000 2.423 345 S HA -0.043 4.427 4.470 -0.000 0.000 0.231 345 S C 1.643 176.303 174.600 0.099 0.000 1.014 345 S CA 0.723 58.968 58.200 0.076 0.000 0.965 345 S CB -0.679 62.561 63.200 0.067 0.000 0.785 345 S HN 0.431 nan 8.310 nan 0.000 0.495 346 F N 3.685 123.639 119.950 0.006 0.000 2.146 346 F HA -0.084 4.442 4.527 -0.000 0.000 0.298 346 F C 2.535 178.346 175.800 0.018 0.000 1.096 346 F CA 1.863 59.868 58.000 0.009 0.000 1.275 346 F CB -0.846 38.154 39.000 0.001 0.000 1.008 346 F HN 0.318 nan 8.300 nan 0.000 0.480 347 T N -0.388 114.249 114.554 0.139 0.000 2.777 347 T HA -0.196 4.154 4.350 -0.000 0.000 0.266 347 T C 1.694 176.389 174.700 -0.007 0.000 1.040 347 T CA 1.447 63.588 62.100 0.069 0.000 1.141 347 T CB -0.676 68.259 68.868 0.110 0.000 0.868 347 T HN 0.520 nan 8.240 nan 0.000 0.444 348 E N 2.482 122.681 120.200 -0.001 0.000 2.072 348 E HA 0.037 4.387 4.350 -0.000 0.000 0.190 348 E C 2.594 179.161 176.600 -0.054 0.000 0.982 348 E CA 0.949 57.341 56.400 -0.014 0.000 0.803 348 E CB -0.543 29.158 29.700 0.002 0.000 0.755 348 E HN 0.548 nan 8.360 nan 0.000 0.453 349 A N 1.704 124.473 122.820 -0.084 0.000 2.024 349 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 349 A C 2.485 179.952 177.584 -0.195 0.000 1.164 349 A CA 1.297 53.258 52.037 -0.126 0.000 0.643 349 A CB -0.688 18.232 19.000 -0.134 0.000 0.806 349 A HN 0.174 nan 8.150 nan 0.000 0.451 350 V N 0.137 119.892 119.914 -0.264 0.000 2.273 350 V HA -0.194 3.926 4.120 -0.000 0.000 0.242 350 V C 2.363 178.390 176.094 -0.111 0.000 1.035 350 V CA 1.762 63.910 62.300 -0.255 0.000 1.013 350 V CB -0.482 31.165 31.823 -0.293 0.000 0.652 350 V HN 0.589 nan 8.190 nan 0.000 0.452 351 I N 0.030 120.563 120.570 -0.062 0.000 2.399 351 I HA -0.275 3.895 4.170 -0.000 0.000 0.254 351 I C 2.532 178.634 176.117 -0.025 0.000 1.146 351 I CA 1.311 62.600 61.300 -0.019 0.000 1.412 351 I CB -0.572 37.432 38.000 0.007 0.000 1.076 351 I HN 0.369 nan 8.210 nan 0.000 0.432 352 K N 1.425 121.802 120.400 -0.039 0.000 2.009 352 K HA -0.170 4.150 4.320 -0.000 0.000 0.210 352 K C 1.768 178.349 176.600 -0.032 0.000 1.049 352 K CA 1.295 57.563 56.287 -0.032 0.000 0.929 352 K CB -0.518 31.960 32.500 -0.037 0.000 0.714 352 K HN 0.475 nan 8.250 nan 0.000 0.440 353 R N 1.500 121.974 120.500 -0.043 0.000 2.335 353 R HA 0.108 4.447 4.340 -0.000 0.000 0.223 353 R C 1.095 177.377 176.300 -0.031 0.000 0.940 353 R CA -0.219 55.859 56.100 -0.036 0.000 1.086 353 R CB -0.842 29.433 30.300 -0.042 0.000 1.073 353 R HN 0.042 nan 8.270 nan 0.000 0.504 354 L N 0.000 121.206 121.223 -0.028 0.000 2.949 354 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 354 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 354 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 354 L HN 0.000 nan 8.230 nan 0.000 0.502