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 3blw_1_D DATA FIRST_RESID 4 DATA SEQUENCE KQPSIGRYTG KPNPSTGKYT VSFIEGDGIG PEISKSVKKI FSAANVPIEW DATA SEQUENCE ESCDVSPIFV NGLTTIPDPA VQSITKNLVA LKGPLATPXX XXHRSLNLTL 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 MMLNHMGLTN 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 -0.011 0.000 0.988 4 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 4 K CB 0.000 32.506 32.500 0.010 0.000 1.064 5 Q N 1.810 121.609 119.800 -0.000 0.000 2.354 5 Q HA 0.356 4.709 4.340 0.022 0.000 0.244 5 Q C -2.329 173.684 176.000 0.021 0.000 0.969 5 Q CA -1.949 53.856 55.803 0.003 0.000 0.885 5 Q CB 0.140 28.893 28.738 0.024 0.000 1.241 5 Q HN 0.217 nan 8.270 nan 0.000 0.461 6 P HA -0.061 nan 4.420 nan 0.000 0.260 6 P C 0.410 177.767 177.300 0.097 0.000 1.185 6 P CA 0.380 63.467 63.100 -0.021 0.000 0.763 6 P CB 0.551 32.092 31.700 -0.266 0.000 0.776 7 S N 4.266 120.034 115.700 0.114 0.000 2.407 7 S HA -0.180 4.303 4.470 0.022 0.000 0.235 7 S C 1.726 176.456 174.600 0.215 0.000 1.036 7 S CA 1.006 59.297 58.200 0.150 0.000 1.013 7 S CB -0.598 62.689 63.200 0.145 0.000 0.820 7 S HN 0.301 nan 8.310 nan 0.000 0.476 8 I N 1.128 121.861 120.570 0.271 0.000 2.202 8 I HA -0.023 4.160 4.170 0.022 0.000 0.242 8 I C 2.126 178.488 176.117 0.408 0.000 1.091 8 I CA 1.664 63.184 61.300 0.368 0.000 1.368 8 I CB -1.384 36.890 38.000 0.457 0.000 1.058 8 I HN 0.506 nan 8.210 nan 0.000 0.410 9 G N 1.535 110.609 108.800 0.456 0.000 3.936 9 G HA2 0.077 4.050 3.960 0.022 0.000 0.296 9 G HA3 0.077 4.050 3.960 0.022 0.000 0.296 9 G C 0.313 175.467 174.900 0.423 0.000 1.121 9 G CA -0.384 44.953 45.100 0.396 0.000 0.899 9 G HN 0.014 nan 8.290 nan 0.000 0.542 10 R N 0.644 121.325 120.500 0.300 0.000 2.504 10 R HA -0.058 4.295 4.340 0.022 0.000 0.291 10 R C -0.345 176.063 176.300 0.180 0.000 0.974 10 R CA -0.295 55.919 56.100 0.190 0.000 1.077 10 R CB 0.029 30.414 30.300 0.141 0.000 0.926 10 R HN 0.518 nan 8.270 nan 0.000 0.407 11 Y N 1.685 121.908 120.300 -0.129 0.000 2.526 11 Y HA -0.056 4.507 4.550 0.022 0.000 0.330 11 Y C 0.183 176.076 175.900 -0.012 0.000 1.156 11 Y CA 0.263 58.298 58.100 -0.108 0.000 1.419 11 Y CB 0.818 39.101 38.460 -0.294 0.000 1.250 11 Y HN 0.402 nan 8.280 nan 0.000 0.540 12 T N 7.129 121.489 114.554 -0.323 0.000 3.151 12 T HA 0.186 4.549 4.350 0.022 0.000 0.332 12 T C 1.057 175.324 174.700 -0.721 0.000 1.245 12 T CA 0.035 61.917 62.100 -0.364 0.000 1.019 12 T CB 0.305 69.098 68.868 -0.124 0.000 1.109 12 T HN 1.032 nan 8.240 nan 0.000 0.621 13 G N 2.502 110.861 108.800 -0.736 0.000 2.509 13 G HA2 -0.131 3.842 3.960 0.022 0.000 0.180 13 G HA3 -0.131 3.842 3.960 0.022 0.000 0.180 13 G C 0.386 175.246 174.900 -0.067 0.000 1.446 13 G CA 0.508 45.328 45.100 -0.467 0.000 0.888 13 G HN 0.815 nan 8.290 nan 0.000 0.536 14 K N -0.275 120.141 120.400 0.028 0.000 5.946 14 K HA -0.115 4.218 4.320 0.022 0.000 0.541 14 K C -2.840 173.666 176.600 -0.158 0.000 1.298 14 K CA 0.420 56.670 56.287 -0.061 0.000 1.487 14 K CB -1.419 31.052 32.500 -0.048 0.000 1.783 14 K HN 0.244 nan 8.250 nan 0.000 0.380 15 P HA 0.066 nan 4.420 nan 0.000 0.271 15 P C -0.296 176.849 177.300 -0.258 0.000 1.216 15 P CA -0.273 62.446 63.100 -0.635 0.000 0.776 15 P CB 0.476 31.695 31.700 -0.801 0.000 0.881 16 N N 4.949 123.553 118.700 -0.160 0.000 2.394 16 N HA -0.051 4.702 4.740 0.022 0.000 0.282 16 N C -1.495 173.963 175.510 -0.088 0.000 1.351 16 N CA -1.016 51.985 53.050 -0.082 0.000 0.936 16 N CB -0.269 38.192 38.487 -0.043 0.000 1.274 16 N HN 0.198 nan 8.380 nan 0.000 0.489 17 P HA -0.236 nan 4.420 nan 0.000 0.218 17 P C 1.250 178.519 177.300 -0.052 0.000 1.150 17 P CA 1.480 64.541 63.100 -0.065 0.000 0.841 17 P CB 0.065 31.738 31.700 -0.046 0.000 0.784 18 S N -2.394 113.282 115.700 -0.041 0.000 2.387 18 S HA -0.033 4.450 4.470 0.022 0.000 0.226 18 S C 0.904 175.482 174.600 -0.037 0.000 1.026 18 S CA 0.940 59.122 58.200 -0.031 0.000 0.972 18 S CB -1.143 62.045 63.200 -0.020 0.000 0.814 18 S HN 0.113 nan 8.310 nan 0.000 0.477 19 T N -0.031 114.495 114.554 -0.048 0.000 2.940 19 T HA 0.652 5.015 4.350 0.022 0.000 0.288 19 T C 1.213 175.865 174.700 -0.080 0.000 1.033 19 T CA -0.358 61.710 62.100 -0.053 0.000 1.033 19 T CB 1.444 70.283 68.868 -0.048 0.000 1.079 19 T HN 0.184 nan 8.240 nan 0.000 0.496 20 G N 0.632 109.386 108.800 -0.076 0.000 2.535 20 G HA2 -0.046 3.928 3.960 0.022 0.000 0.218 20 G HA3 -0.046 3.928 3.960 0.022 0.000 0.218 20 G C 0.404 175.215 174.900 -0.148 0.000 1.122 20 G CA 0.464 45.505 45.100 -0.098 0.000 0.769 20 G HN 0.546 nan 8.290 nan 0.000 0.549 21 K N -0.684 119.637 120.400 -0.131 0.000 2.087 21 K HA 0.463 4.797 4.320 0.022 0.000 0.255 21 K C -0.977 175.526 176.600 -0.162 0.000 0.988 21 K CA -0.700 55.515 56.287 -0.120 0.000 0.915 21 K CB 1.059 33.510 32.500 -0.082 0.000 1.043 21 K HN 0.139 nan 8.250 nan 0.000 0.457 22 Y N 0.333 120.599 120.300 -0.055 0.000 2.335 22 Y HA 0.139 4.702 4.550 0.022 0.000 0.323 22 Y C 0.609 176.489 175.900 -0.033 0.000 1.224 22 Y CA -0.389 57.707 58.100 -0.006 0.000 1.241 22 Y CB 1.357 39.842 38.460 0.041 0.000 1.235 22 Y HN 0.490 nan 8.280 nan 0.000 0.492 23 T N 0.520 115.196 114.554 0.204 0.000 2.795 23 T HA 0.658 5.021 4.350 0.022 0.000 0.282 23 T C -0.778 174.019 174.700 0.161 0.000 0.980 23 T CA -0.783 61.395 62.100 0.130 0.000 1.012 23 T CB 0.953 69.891 68.868 0.115 0.000 0.936 23 T HN 0.329 nan 8.240 nan 0.000 0.457 24 V N 2.628 122.636 119.914 0.158 0.000 2.577 24 V HA 0.390 4.523 4.120 0.022 0.000 0.303 24 V C 0.127 176.438 176.094 0.361 0.000 1.042 24 V CA -0.958 61.490 62.300 0.247 0.000 0.872 24 V CB 2.173 34.183 31.823 0.311 0.000 0.998 24 V HN 1.079 nan 8.190 nan 0.000 0.423 25 S N 3.562 119.398 115.700 0.228 0.000 2.564 25 S HA 0.365 4.849 4.470 0.022 0.000 0.278 25 S C 0.312 175.022 174.600 0.182 0.000 1.333 25 S CA -0.085 58.230 58.200 0.192 0.000 1.048 25 S CB 0.954 64.200 63.200 0.076 0.000 0.900 25 S HN 0.654 nan 8.310 nan 0.000 0.505 26 F N 2.197 122.168 119.950 0.035 0.000 2.293 26 F HA 0.416 4.956 4.527 0.022 0.000 0.272 26 F C 0.524 176.257 175.800 -0.113 0.000 1.053 26 F CA -0.036 57.893 58.000 -0.118 0.000 1.152 26 F CB 0.071 38.924 39.000 -0.246 0.000 1.119 26 F HN 0.542 nan 8.300 nan 0.000 0.564 27 I N 1.545 122.206 120.570 0.151 0.000 6.907 27 I HA -0.277 3.906 4.170 0.022 0.000 0.126 27 I C 0.751 176.943 176.117 0.124 0.000 1.831 27 I CA 0.246 61.586 61.300 0.067 0.000 2.040 27 I CB -1.207 36.766 38.000 -0.045 0.000 3.562 27 I HN 0.408 nan 8.210 nan 0.000 0.170 28 E N 2.692 123.063 120.200 0.284 0.000 2.171 28 E HA -0.056 4.307 4.350 0.022 0.000 0.197 28 E C 1.549 178.211 176.600 0.103 0.000 0.997 28 E CA 1.109 57.667 56.400 0.263 0.000 0.810 28 E CB 0.033 29.786 29.700 0.088 0.000 0.738 28 E HN 0.922 nan 8.360 nan 0.000 0.467 29 G N 1.917 110.749 108.800 0.054 0.000 2.796 29 G HA2 -0.230 3.743 3.960 0.022 0.000 0.226 29 G HA3 -0.230 3.743 3.960 0.022 0.000 0.226 29 G C -0.798 174.116 174.900 0.024 0.000 1.381 29 G CA -0.068 45.046 45.100 0.022 0.000 0.867 29 G HN 0.281 nan 8.290 nan 0.000 0.552 30 D N -0.484 119.926 120.400 0.017 0.000 2.506 30 D HA 0.797 5.450 4.640 0.022 0.000 0.254 30 D C 1.225 177.534 176.300 0.015 0.000 1.089 30 D CA 0.806 54.815 54.000 0.015 0.000 1.050 30 D CB 0.706 41.513 40.800 0.013 0.000 1.221 30 D HN 2.040 nan 8.370 nan 0.000 0.589 31 G N 0.310 109.116 108.800 0.010 0.000 2.514 31 G HA2 -0.302 3.671 3.960 0.022 0.000 0.265 31 G HA3 -0.302 3.671 3.960 0.022 0.000 0.265 31 G C 0.877 175.780 174.900 0.004 0.000 1.150 31 G CA 0.269 45.373 45.100 0.007 0.000 0.959 31 G HN 1.184 nan 8.290 nan 0.000 0.556 32 I N 0.615 121.187 120.570 0.003 0.000 3.334 32 I HA 0.349 4.532 4.170 0.022 0.000 0.282 32 I C 2.205 178.331 176.117 0.015 0.000 1.313 32 I CA 1.449 62.746 61.300 -0.006 0.000 1.396 32 I CB -0.819 37.160 38.000 -0.035 0.000 1.054 32 I HN 0.713 nan 8.210 nan 0.000 0.495 33 G N 2.627 111.445 108.800 0.030 0.000 2.514 33 G HA2 -0.173 3.800 3.960 0.022 0.000 0.217 33 G HA3 -0.173 3.800 3.960 0.022 0.000 0.217 33 G C -0.427 174.493 174.900 0.034 0.000 1.198 33 G CA 1.181 46.307 45.100 0.043 0.000 0.780 33 G HN 0.381 nan 8.290 nan 0.000 0.565 34 P HA -0.137 nan 4.420 nan 0.000 0.214 34 P C 1.813 179.093 177.300 -0.033 0.000 1.169 34 P CA 1.973 65.060 63.100 -0.021 0.000 0.908 34 P CB -0.212 31.475 31.700 -0.021 0.000 0.791 35 E N -0.504 119.684 120.200 -0.020 0.000 2.051 35 E HA -0.154 4.209 4.350 0.022 0.000 0.192 35 E C 2.232 178.826 176.600 -0.011 0.000 0.991 35 E CA 0.886 57.274 56.400 -0.020 0.000 0.799 35 E CB -1.225 28.465 29.700 -0.017 0.000 0.748 35 E HN 0.188 nan 8.360 nan 0.000 0.449 36 I N 1.322 121.893 120.570 0.002 0.000 2.423 36 I HA -0.246 3.937 4.170 0.022 0.000 0.254 36 I C 1.879 178.017 176.117 0.035 0.000 1.151 36 I CA 0.856 62.168 61.300 0.021 0.000 1.421 36 I CB 0.070 38.093 38.000 0.039 0.000 1.079 36 I HN 0.077 nan 8.210 nan 0.000 0.431 37 S N 0.818 116.532 115.700 0.023 0.000 2.336 37 S HA -0.181 4.302 4.470 0.022 0.000 0.216 37 S C 1.803 176.292 174.600 -0.185 0.000 1.032 37 S CA 1.574 59.785 58.200 0.018 0.000 0.973 37 S CB -0.110 63.086 63.200 -0.006 0.000 0.888 37 S HN 0.476 nan 8.310 nan 0.000 0.455 38 K N 1.452 121.732 120.400 -0.200 0.000 2.283 38 K HA 0.037 4.370 4.320 0.022 0.000 0.202 38 K C 2.016 178.574 176.600 -0.070 0.000 1.048 38 K CA 1.504 57.677 56.287 -0.189 0.000 0.948 38 K CB -0.373 32.045 32.500 -0.136 0.000 0.742 38 K HN 0.192 nan 8.250 nan 0.000 0.458 39 S N 0.315 116.002 115.700 -0.022 0.000 2.374 39 S HA -0.128 4.355 4.470 0.022 0.000 0.227 39 S C 1.823 176.465 174.600 0.071 0.000 1.037 39 S CA 1.534 59.760 58.200 0.044 0.000 1.024 39 S CB -0.327 62.914 63.200 0.068 0.000 0.861 39 S HN 0.273 nan 8.310 nan 0.000 0.456 40 V N 1.331 121.263 119.914 0.031 0.000 2.488 40 V HA -0.032 4.101 4.120 0.022 0.000 0.246 40 V C 2.485 178.620 176.094 0.068 0.000 1.046 40 V CA 1.709 64.034 62.300 0.042 0.000 1.053 40 V CB -0.639 31.149 31.823 -0.058 0.000 0.679 40 V HN 0.421 nan 8.190 nan 0.000 0.458 41 K N 0.288 120.660 120.400 -0.046 0.000 2.063 41 K HA -0.179 4.154 4.320 0.022 0.000 0.208 41 K C 2.271 179.028 176.600 0.262 0.000 1.048 41 K CA 1.462 57.828 56.287 0.132 0.000 0.928 41 K CB -0.193 32.248 32.500 -0.099 0.000 0.713 41 K HN 0.412 nan 8.250 nan 0.000 0.442 42 K N 0.728 121.219 120.400 0.151 0.000 1.985 42 K HA -0.107 4.226 4.320 0.022 0.000 0.210 42 K C 2.153 178.868 176.600 0.192 0.000 1.047 42 K CA 1.400 57.775 56.287 0.147 0.000 0.932 42 K CB -0.319 32.236 32.500 0.090 0.000 0.716 42 K HN 0.135 nan 8.250 nan 0.000 0.439 43 I N 0.435 121.132 120.570 0.212 0.000 2.315 43 I HA -0.286 3.897 4.170 0.022 0.000 0.251 43 I C 2.245 178.552 176.117 0.316 0.000 1.125 43 I CA 1.283 62.721 61.300 0.232 0.000 1.392 43 I CB -0.305 37.842 38.000 0.244 0.000 1.065 43 I HN 0.019 nan 8.210 nan 0.000 0.424 44 F N 0.889 120.943 119.950 0.173 0.000 2.128 44 F HA -0.203 4.337 4.527 0.022 0.000 0.295 44 F C 2.984 178.858 175.800 0.124 0.000 1.100 44 F CA 1.538 59.651 58.000 0.188 0.000 1.260 44 F CB -0.866 38.344 39.000 0.349 0.000 1.009 44 F HN 0.068 nan 8.300 nan 0.000 0.476 45 S N 0.428 116.314 115.700 0.309 0.000 2.369 45 S HA -0.304 4.179 4.470 0.022 0.000 0.225 45 S C 2.383 177.045 174.600 0.103 0.000 1.043 45 S CA 1.862 60.161 58.200 0.165 0.000 1.074 45 S CB -0.941 62.348 63.200 0.150 0.000 0.962 45 S HN 0.312 nan 8.310 nan 0.000 0.433 46 A N 1.640 124.523 122.820 0.104 0.000 1.917 46 A HA 0.133 4.466 4.320 0.022 0.000 0.219 46 A C 2.419 180.033 177.584 0.050 0.000 1.182 46 A CA 2.129 54.206 52.037 0.066 0.000 0.633 46 A CB -1.443 17.594 19.000 0.062 0.000 0.819 46 A HN 1.167 nan 8.150 nan 0.000 0.448 47 A N -1.221 121.629 122.820 0.051 0.000 2.238 47 A HA 0.227 4.560 4.320 0.022 0.000 0.208 47 A C 0.634 178.274 177.584 0.093 0.000 1.177 47 A CA 0.575 52.639 52.037 0.045 0.000 0.804 47 A CB -0.425 18.589 19.000 0.023 0.000 0.823 47 A HN 0.589 nan 8.150 nan 0.000 0.482 48 N N -1.087 117.650 118.700 0.062 0.000 2.758 48 N HA -0.129 4.625 4.740 0.022 0.000 0.248 48 N C -0.013 175.505 175.510 0.012 0.000 1.076 48 N CA 1.029 54.116 53.050 0.061 0.000 0.696 48 N CB -2.513 36.026 38.487 0.087 0.000 0.979 48 N HN 0.846 nan 8.380 nan 0.000 0.550 49 V N -2.248 117.585 119.914 -0.135 0.000 2.521 49 V HA 0.334 4.467 4.120 0.022 0.000 0.286 49 V C -1.394 174.555 176.094 -0.241 0.000 1.034 49 V CA -1.313 60.743 62.300 -0.406 0.000 1.045 49 V CB 0.807 32.342 31.823 -0.480 0.000 0.974 49 V HN -0.062 nan 8.190 nan 0.000 0.480 50 P HA 0.289 nan 4.420 nan 0.000 0.271 50 P C -0.418 176.875 177.300 -0.012 0.000 1.601 50 P CA 0.782 63.845 63.100 -0.060 0.000 0.856 50 P CB -0.534 31.207 31.700 0.069 0.000 1.820 51 I N 0.865 121.350 120.570 -0.142 0.000 2.534 51 I HA 0.209 4.392 4.170 0.022 0.000 0.288 51 I C 0.219 176.062 176.117 -0.457 0.000 1.077 51 I CA -0.882 60.258 61.300 -0.268 0.000 1.051 51 I CB 2.665 40.433 38.000 -0.386 0.000 1.234 51 I HN 0.013 nan 8.210 nan 0.000 0.425 52 E N 5.315 125.298 120.200 -0.361 0.000 2.191 52 E HA 0.363 4.726 4.350 0.022 0.000 0.274 52 E C -1.811 174.622 176.600 -0.277 0.000 0.948 52 E CA -0.797 55.413 56.400 -0.316 0.000 0.802 52 E CB 1.485 31.121 29.700 -0.107 0.000 1.137 52 E HN 0.412 nan 8.360 nan 0.000 0.397 53 W N 1.897 123.241 121.300 0.074 0.000 2.331 53 W HA 0.211 4.884 4.660 0.022 0.000 0.306 53 W C 0.340 176.898 176.519 0.066 0.000 1.162 53 W CA -0.656 56.738 57.345 0.081 0.000 1.232 53 W CB 1.127 30.600 29.460 0.021 0.000 1.235 53 W HN 0.612 nan 8.180 nan 0.000 0.479 54 E N 3.218 123.632 120.200 0.357 0.000 2.490 54 E HA 0.124 4.487 4.350 0.022 0.000 0.232 54 E C 0.097 176.824 176.600 0.212 0.000 1.091 54 E CA -0.326 56.207 56.400 0.222 0.000 1.050 54 E CB 0.174 29.973 29.700 0.166 0.000 1.342 54 E HN 0.380 nan 8.360 nan 0.000 0.454 55 S N 1.656 117.472 115.700 0.193 0.000 2.549 55 S HA 0.156 4.639 4.470 0.022 0.000 0.286 55 S C 0.289 174.960 174.600 0.118 0.000 1.314 55 S CA -0.509 57.789 58.200 0.164 0.000 1.062 55 S CB 0.089 63.336 63.200 0.078 0.000 0.865 55 S HN 0.500 nan 8.310 nan 0.000 0.498 56 C N 1.438 120.805 119.300 0.113 0.000 3.080 56 C HA 0.831 5.304 4.460 0.022 0.000 0.307 56 C C -0.853 174.181 174.990 0.073 0.000 1.311 56 C CA -1.031 58.039 59.018 0.087 0.000 1.533 56 C CB 0.909 28.703 27.740 0.089 0.000 1.970 56 C HN 0.877 nan 8.230 nan 0.000 0.467 57 D N 0.277 120.715 120.400 0.064 0.000 2.344 57 D HA 0.518 5.171 4.640 0.022 0.000 0.239 57 D C 0.607 176.940 176.300 0.055 0.000 1.064 57 D CA -0.614 53.418 54.000 0.054 0.000 0.829 57 D CB 1.760 42.589 40.800 0.047 0.000 1.129 57 D HN 0.681 nan 8.370 nan 0.000 0.506 58 V N 1.061 121.004 119.914 0.049 0.000 3.514 58 V HA 0.268 4.401 4.120 0.022 0.000 0.301 58 V C 0.744 176.857 176.094 0.032 0.000 1.346 58 V CA -0.570 61.759 62.300 0.048 0.000 1.156 58 V CB -0.650 31.203 31.823 0.050 0.000 1.029 58 V HN 0.402 nan 8.190 nan 0.000 0.428 59 S N 3.613 119.336 115.700 0.038 0.000 2.596 59 S HA 0.201 4.684 4.470 0.022 0.000 0.298 59 S C -2.043 172.585 174.600 0.046 0.000 1.255 59 S CA 0.015 58.243 58.200 0.046 0.000 1.083 59 S CB 0.309 63.541 63.200 0.052 0.000 0.837 59 S HN 0.472 nan 8.310 nan 0.000 0.499 60 P HA 0.316 nan 4.420 nan 0.000 0.279 60 P C -0.132 177.205 177.300 0.061 0.000 1.239 60 P CA -0.418 62.669 63.100 -0.022 0.000 0.789 60 P CB 0.473 32.095 31.700 -0.130 0.000 0.933 61 I N 1.115 121.684 120.570 -0.003 0.000 3.562 61 I HA 0.308 4.491 4.170 0.022 0.000 0.285 61 I C 0.366 176.504 176.117 0.036 0.000 1.211 61 I CA -0.356 61.008 61.300 0.106 0.000 0.887 61 I CB 0.294 38.322 38.000 0.046 0.000 1.581 61 I HN 0.215 nan 8.210 nan 0.000 0.735 62 F N 0.960 120.909 119.950 -0.002 0.000 2.566 62 F HA 0.261 4.797 4.527 0.015 0.000 0.352 62 F C -0.365 175.430 175.800 -0.009 0.000 1.534 62 F CA -0.459 57.540 58.000 -0.003 0.000 1.097 62 F CB 0.972 39.970 39.000 -0.004 0.000 1.488 62 F HN -0.055 nan 8.300 nan 0.000 0.562 63 V N 3.034 122.990 119.914 0.070 0.000 2.434 63 V HA -0.045 4.088 4.120 0.022 0.000 0.281 63 V C 0.439 176.553 176.094 0.034 0.000 1.005 63 V CA 0.417 62.741 62.300 0.041 0.000 1.089 63 V CB -0.417 31.409 31.823 0.005 0.000 0.978 63 V HN 0.755 nan 8.190 nan 0.000 0.474 64 N N 4.460 123.187 118.700 0.045 0.000 2.780 64 N HA -0.208 4.545 4.740 0.022 0.000 0.247 64 N C 1.212 176.753 175.510 0.051 0.000 1.076 64 N CA 1.121 54.192 53.050 0.035 0.000 0.688 64 N CB -1.312 37.184 38.487 0.016 0.000 0.957 64 N HN 1.282 nan 8.380 nan 0.000 0.551 65 G N -0.556 108.299 108.800 0.093 0.000 2.494 65 G HA2 -0.368 3.605 3.960 0.022 0.000 0.252 65 G HA3 -0.368 3.605 3.960 0.022 0.000 0.252 65 G C 0.212 175.214 174.900 0.169 0.000 1.025 65 G CA 0.840 46.015 45.100 0.124 0.000 0.638 65 G HN 0.587 nan 8.290 nan 0.000 0.544 66 L N 3.111 124.378 121.223 0.074 0.000 2.313 66 L HA 0.571 4.924 4.340 0.022 0.000 0.282 66 L C 1.013 177.805 176.870 -0.130 0.000 1.092 66 L CA 0.778 55.622 54.840 0.006 0.000 0.831 66 L CB 0.289 42.341 42.059 -0.011 0.000 1.159 66 L HN 0.491 nan 8.230 nan 0.000 0.442 67 T N 2.628 117.003 114.554 -0.298 0.000 2.829 67 T HA 0.215 4.578 4.350 0.022 0.000 0.293 67 T C 0.333 174.807 174.700 -0.376 0.000 0.970 67 T CA -0.228 61.469 62.100 -0.672 0.000 1.168 67 T CB -0.029 68.354 68.868 -0.808 0.000 0.911 67 T HN 0.773 nan 8.240 nan 0.000 0.535 68 T N 4.233 118.588 114.554 -0.332 0.000 2.949 68 T HA 0.611 4.975 4.350 0.022 0.000 0.287 68 T C -0.192 174.403 174.700 -0.175 0.000 1.034 68 T CA -0.737 61.243 62.100 -0.200 0.000 1.018 68 T CB 1.226 70.017 68.868 -0.127 0.000 1.135 68 T HN 0.857 nan 8.240 nan 0.000 0.532 69 I N 1.667 122.154 120.570 -0.139 0.000 2.377 69 I HA 0.525 4.708 4.170 0.022 0.000 0.293 69 I C -2.733 173.356 176.117 -0.046 0.000 0.987 69 I CA -2.463 58.783 61.300 -0.090 0.000 1.185 69 I CB 1.130 39.075 38.000 -0.091 0.000 1.341 69 I HN 0.296 nan 8.210 nan 0.000 0.455 70 P HA 0.001 nan 4.420 nan 0.000 0.264 70 P C -0.244 177.074 177.300 0.030 0.000 1.173 70 P CA 0.378 63.489 63.100 0.019 0.000 0.761 70 P CB 0.510 32.232 31.700 0.037 0.000 0.794 71 D N 3.877 124.294 120.400 0.029 0.000 2.097 71 D HA -0.118 4.535 4.640 0.022 0.000 0.195 71 D C -0.635 175.700 176.300 0.059 0.000 0.989 71 D CA 1.710 55.733 54.000 0.039 0.000 0.827 71 D CB -1.611 39.208 40.800 0.031 0.000 0.966 71 D HN 0.370 nan 8.370 nan 0.000 0.456 72 P HA -0.232 nan 4.420 nan 0.000 0.218 72 P C 1.092 178.443 177.300 0.085 0.000 1.165 72 P CA 2.479 65.618 63.100 0.065 0.000 0.922 72 P CB -0.125 31.609 31.700 0.057 0.000 0.794 73 A N -1.276 121.601 122.820 0.096 0.000 1.929 73 A HA -0.107 4.226 4.320 0.022 0.000 0.216 73 A C 2.341 180.047 177.584 0.203 0.000 1.176 73 A CA 1.534 53.649 52.037 0.130 0.000 0.628 73 A CB -1.540 17.536 19.000 0.127 0.000 0.816 73 A HN 0.030 nan 8.150 nan 0.000 0.444 74 V N 0.508 120.541 119.914 0.199 0.000 2.237 74 V HA -0.296 3.837 4.120 0.022 0.000 0.245 74 V C 2.769 179.004 176.094 0.235 0.000 1.046 74 V CA 2.112 64.573 62.300 0.268 0.000 1.007 74 V CB -0.901 30.981 31.823 0.099 0.000 0.638 74 V HN 0.594 nan 8.190 nan 0.000 0.445 75 Q N 0.071 119.957 119.800 0.143 0.000 2.077 75 Q HA -0.245 4.108 4.340 0.022 0.000 0.206 75 Q C 2.516 178.585 176.000 0.115 0.000 0.989 75 Q CA 2.259 58.131 55.803 0.115 0.000 0.853 75 Q CB -1.108 27.680 28.738 0.083 0.000 0.907 75 Q HN 0.645 nan 8.270 nan 0.000 0.418 76 S N 0.526 116.292 115.700 0.110 0.000 2.353 76 S HA -0.134 4.349 4.470 0.022 0.000 0.222 76 S C 2.031 176.680 174.600 0.082 0.000 1.035 76 S CA 1.132 59.390 58.200 0.096 0.000 1.025 76 S CB -0.208 63.049 63.200 0.095 0.000 0.902 76 S HN 0.370 nan 8.310 nan 0.000 0.440 77 I N 0.987 121.595 120.570 0.063 0.000 2.439 77 I HA -0.092 4.091 4.170 0.022 0.000 0.251 77 I C 2.390 178.487 176.117 -0.033 0.000 1.139 77 I CA 1.345 62.600 61.300 -0.075 0.000 1.438 77 I CB -0.633 37.144 38.000 -0.372 0.000 1.085 77 I HN 0.382 nan 8.210 nan 0.000 0.427 78 T N 0.425 115.050 114.554 0.119 0.000 2.904 78 T HA -0.150 4.213 4.350 0.022 0.000 0.267 78 T C 1.807 176.576 174.700 0.115 0.000 1.059 78 T CA 0.905 63.098 62.100 0.155 0.000 1.137 78 T CB -0.054 68.939 68.868 0.208 0.000 0.879 78 T HN 0.295 nan 8.240 nan 0.000 0.467 79 K N 1.781 122.244 120.400 0.104 0.000 1.969 79 K HA -0.066 4.267 4.320 0.022 0.000 0.220 79 K C 0.242 176.909 176.600 0.112 0.000 1.040 79 K CA 0.954 57.299 56.287 0.097 0.000 0.981 79 K CB -0.266 32.287 32.500 0.088 0.000 0.746 79 K HN 0.250 nan 8.250 nan 0.000 0.444 80 N N 2.710 121.482 118.700 0.120 0.000 2.440 80 N HA -0.057 4.696 4.740 0.022 0.000 0.265 80 N C 0.387 176.002 175.510 0.174 0.000 1.239 80 N CA 0.325 53.475 53.050 0.167 0.000 0.909 80 N CB 0.569 39.150 38.487 0.156 0.000 1.066 80 N HN 0.293 nan 8.380 nan 0.000 0.474 81 L N 1.375 122.768 121.223 0.283 0.000 2.713 81 L HA 0.106 4.459 4.340 0.022 0.000 0.245 81 L C -0.012 176.987 176.870 0.215 0.000 1.169 81 L CA 0.088 55.089 54.840 0.269 0.000 0.962 81 L CB -0.150 42.121 42.059 0.353 0.000 1.161 81 L HN 0.259 nan 8.230 nan 0.000 0.427 82 V N -0.870 119.119 119.914 0.126 0.000 3.077 82 V HA 0.779 4.912 4.120 0.022 0.000 0.299 82 V C -0.877 175.235 176.094 0.031 0.000 1.276 82 V CA -0.671 61.669 62.300 0.066 0.000 0.993 82 V CB 2.246 34.061 31.823 -0.013 0.000 1.076 82 V HN 0.098 nan 8.190 nan 0.000 0.434 83 A N 3.136 125.965 122.820 0.014 0.000 2.587 83 A HA 0.961 5.294 4.320 0.022 0.000 0.293 83 A C -1.901 175.656 177.584 -0.045 0.000 1.087 83 A CA -0.555 51.460 52.037 -0.036 0.000 0.692 83 A CB 1.953 20.869 19.000 -0.140 0.000 1.291 83 A HN 1.266 nan 8.150 nan 0.000 0.407 84 L N 1.531 122.625 121.223 -0.215 0.000 2.454 84 L HA 0.506 4.859 4.340 0.022 0.000 0.258 84 L C -0.181 176.328 176.870 -0.602 0.000 1.025 84 L CA -0.217 54.399 54.840 -0.373 0.000 0.901 84 L CB 0.727 42.466 42.059 -0.533 0.000 1.210 84 L HN 0.709 nan 8.230 nan 0.000 0.457 85 K N 2.645 122.827 120.400 -0.363 0.000 2.143 85 K HA 0.845 5.178 4.320 0.022 0.000 0.272 85 K C 0.213 176.648 176.600 -0.276 0.000 1.001 85 K CA -0.455 55.643 56.287 -0.315 0.000 0.915 85 K CB 1.623 34.012 32.500 -0.184 0.000 1.047 85 K HN 0.457 nan 8.250 nan 0.000 0.458 86 G N 1.905 110.578 108.800 -0.212 0.000 2.543 86 G HA2 0.427 4.400 3.960 0.022 0.000 0.267 86 G HA3 0.427 4.400 3.960 0.022 0.000 0.267 86 G C -2.539 172.300 174.900 -0.103 0.000 1.406 86 G CA -1.507 43.514 45.100 -0.131 0.000 1.048 86 G HN 0.535 nan 8.290 nan 0.000 0.548 87 P HA 0.468 nan 4.420 nan 0.000 0.284 87 P C -1.049 176.240 177.300 -0.018 0.000 1.253 87 P CA -0.372 62.700 63.100 -0.047 0.000 0.800 87 P CB 1.337 33.054 31.700 0.028 0.000 0.961 88 L N 0.090 121.299 121.223 -0.022 0.000 2.350 88 L HA 0.910 5.263 4.340 0.022 0.000 0.260 88 L C 0.328 177.196 176.870 -0.005 0.000 1.015 88 L CA -1.546 53.289 54.840 -0.008 0.000 0.821 88 L CB 0.101 42.154 42.059 -0.009 0.000 1.370 88 L HN 0.313 nan 8.230 nan 0.000 0.416 89 A N -0.285 122.537 122.820 0.004 0.000 2.311 89 A HA 0.644 4.977 4.320 0.022 0.000 0.272 89 A C 0.227 177.813 177.584 0.003 0.000 1.438 89 A CA 0.055 52.095 52.037 0.005 0.000 0.819 89 A CB -0.291 18.715 19.000 0.010 0.000 1.336 89 A HN 0.781 nan 8.150 nan 0.000 0.528 90 T N 2.153 116.711 114.554 0.007 0.000 3.332 90 T HA 0.459 4.822 4.350 0.022 0.000 0.385 90 T C -2.022 172.692 174.700 0.024 0.000 1.695 90 T CA -0.567 61.538 62.100 0.007 0.000 1.397 90 T CB -0.197 68.670 68.868 -0.002 0.000 1.100 90 T HN 0.561 nan 8.240 nan 0.000 0.669 97 R N 1.367 121.830 120.500 -0.060 0.000 3.076 97 R HA -0.058 4.295 4.340 0.022 0.000 0.293 97 R C -1.373 174.872 176.300 -0.092 0.000 0.724 97 R CA 0.606 56.657 56.100 -0.080 0.000 0.919 97 R CB -1.152 29.108 30.300 -0.066 0.000 1.493 97 R HN 0.340 nan 8.270 nan 0.000 0.391 98 S N 3.187 118.832 115.700 -0.091 0.000 4.039 98 S HA -0.185 4.298 4.470 0.022 0.000 0.484 98 S C 1.405 175.961 174.600 -0.073 0.000 1.094 98 S CA 0.737 58.891 58.200 -0.077 0.000 0.867 98 S CB 0.130 63.283 63.200 -0.077 0.000 0.695 98 S HN 0.597 nan 8.310 nan 0.000 0.468 99 L N 5.743 126.930 121.223 -0.060 0.000 2.046 99 L HA -0.047 4.307 4.340 0.022 0.000 0.208 99 L C 1.910 178.748 176.870 -0.053 0.000 1.077 99 L CA 2.265 57.070 54.840 -0.059 0.000 0.747 99 L CB -0.886 41.152 42.059 -0.035 0.000 0.896 99 L HN 0.773 nan 8.230 nan 0.000 0.432 100 N N -0.692 117.979 118.700 -0.048 0.000 2.309 100 N HA -0.148 4.605 4.740 0.022 0.000 0.182 100 N C 1.731 177.215 175.510 -0.044 0.000 1.018 100 N CA 1.125 54.147 53.050 -0.046 0.000 0.876 100 N CB -0.364 38.093 38.487 -0.051 0.000 0.972 100 N HN 0.344 nan 8.380 nan 0.000 0.434 101 L N 0.855 122.047 121.223 -0.051 0.000 2.068 101 L HA -0.043 4.310 4.340 0.022 0.000 0.204 101 L C 1.330 178.166 176.870 -0.056 0.000 1.076 101 L CA 1.702 56.513 54.840 -0.048 0.000 0.753 101 L CB -1.354 40.673 42.059 -0.053 0.000 0.910 101 L HN 0.254 nan 8.230 nan 0.000 0.439 102 T N -1.655 112.853 114.554 -0.077 0.000 3.113 102 T HA -0.108 4.255 4.350 0.022 0.000 0.263 102 T C 1.824 176.458 174.700 -0.110 0.000 1.143 102 T CA 0.376 62.414 62.100 -0.103 0.000 1.090 102 T CB -0.233 68.555 68.868 -0.133 0.000 0.922 102 T HN 0.145 nan 8.240 nan 0.000 0.521 103 L N 1.026 122.214 121.223 -0.060 0.000 2.131 103 L HA 0.274 4.628 4.340 0.022 0.000 0.206 103 L C 2.616 179.516 176.870 0.050 0.000 1.087 103 L CA 1.278 56.121 54.840 0.005 0.000 0.767 103 L CB -0.490 41.595 42.059 0.044 0.000 0.917 103 L HN 0.135 nan 8.230 nan 0.000 0.441 104 R N -0.909 119.596 120.500 0.008 0.000 2.090 104 R HA -0.079 4.274 4.340 0.022 0.000 0.228 104 R C 2.145 178.450 176.300 0.009 0.000 1.110 104 R CA 0.907 57.018 56.100 0.018 0.000 0.973 104 R CB -0.175 30.117 30.300 -0.014 0.000 0.869 104 R HN 0.260 nan 8.270 nan 0.000 0.440 105 K N 0.178 120.557 120.400 -0.035 0.000 2.148 105 K HA -0.073 4.260 4.320 0.022 0.000 0.204 105 K C 1.963 178.508 176.600 -0.091 0.000 1.050 105 K CA 1.720 57.981 56.287 -0.044 0.000 0.942 105 K CB 0.059 32.527 32.500 -0.053 0.000 0.724 105 K HN 0.275 nan 8.250 nan 0.000 0.446 106 T N -2.512 111.917 114.554 -0.208 0.000 3.100 106 T HA 0.042 4.405 4.350 0.022 0.000 0.253 106 T C 1.154 175.546 174.700 -0.514 0.000 1.118 106 T CA 0.388 62.251 62.100 -0.394 0.000 1.058 106 T CB -0.053 68.459 68.868 -0.594 0.000 0.953 106 T HN 0.071 nan 8.240 nan 0.000 0.515 107 F N 0.813 120.760 119.950 -0.004 0.000 2.729 107 F HA 0.473 5.014 4.527 0.024 0.000 0.315 107 F C 1.672 177.484 175.800 0.021 0.000 1.102 107 F CA -0.552 57.450 58.000 0.003 0.000 1.204 107 F CB 0.722 39.707 39.000 -0.025 0.000 1.052 107 F HN 0.285 nan 8.300 nan 0.000 0.551 108 G N 2.210 111.112 108.800 0.170 0.000 2.249 108 G HA2 -0.306 3.667 3.960 0.022 0.000 0.273 108 G HA3 -0.306 3.667 3.960 0.022 0.000 0.273 108 G C 0.027 175.027 174.900 0.168 0.000 1.036 108 G CA -0.154 45.057 45.100 0.185 0.000 0.824 108 G HN 0.300 nan 8.290 nan 0.000 0.504 109 L N -0.490 120.769 121.223 0.059 0.000 2.367 109 L HA 0.566 4.919 4.340 0.022 0.000 0.275 109 L C 1.415 178.242 176.870 -0.071 0.000 1.129 109 L CA -0.406 54.357 54.840 -0.128 0.000 0.839 109 L CB 0.369 42.337 42.059 -0.153 0.000 1.133 109 L HN 0.325 nan 8.230 nan 0.000 0.453 110 F N 0.311 120.171 119.950 -0.150 0.000 2.915 110 F HA 0.655 5.194 4.527 0.021 0.000 0.347 110 F C 0.195 175.888 175.800 -0.178 0.000 1.104 110 F CA -0.767 57.152 58.000 -0.135 0.000 1.126 110 F CB 0.152 39.085 39.000 -0.112 0.000 1.145 110 F HN 0.260 nan 8.300 nan 0.000 0.541 111 A N 1.305 123.834 122.820 -0.484 0.000 2.375 111 A HA 0.601 4.934 4.320 0.022 0.000 0.295 111 A C -1.525 175.801 177.584 -0.429 0.000 1.066 111 A CA -0.562 51.249 52.037 -0.377 0.000 0.722 111 A CB 0.593 19.281 19.000 -0.521 0.000 1.206 111 A HN 0.180 nan 8.150 nan 0.000 0.435 112 N N 1.472 120.003 118.700 -0.282 0.000 2.419 112 N HA 0.478 5.231 4.740 0.022 0.000 0.264 112 N C -0.866 174.488 175.510 -0.260 0.000 1.031 112 N CA 0.037 52.927 53.050 -0.268 0.000 0.951 112 N CB 1.194 39.569 38.487 -0.187 0.000 1.101 112 N HN 0.325 nan 8.380 nan 0.000 0.488 113 V N 4.797 124.537 119.914 -0.290 0.000 2.350 113 V HA 0.512 4.645 4.120 0.022 0.000 0.276 113 V C 0.158 176.152 176.094 -0.166 0.000 1.028 113 V CA -0.670 61.475 62.300 -0.259 0.000 0.860 113 V CB 0.882 32.508 31.823 -0.328 0.000 0.990 113 V HN 0.488 nan 8.190 nan 0.000 0.453 114 R N 5.359 125.782 120.500 -0.128 0.000 2.468 114 R HA 0.472 4.825 4.340 0.022 0.000 0.302 114 R C -3.019 173.257 176.300 -0.040 0.000 1.041 114 R CA -1.701 54.354 56.100 -0.076 0.000 0.899 114 R CB 2.699 32.953 30.300 -0.078 0.000 1.167 114 R HN 0.427 nan 8.270 nan 0.000 0.483 115 P HA 0.463 nan 4.420 nan 0.000 0.296 115 P C -1.369 175.947 177.300 0.027 0.000 1.301 115 P CA -0.782 62.339 63.100 0.034 0.000 0.862 115 P CB 1.921 33.667 31.700 0.076 0.000 1.046 116 A N 2.411 125.248 122.820 0.029 0.000 2.457 116 A HA 0.582 4.915 4.320 0.022 0.000 0.283 116 A C -0.613 176.999 177.584 0.047 0.000 1.166 116 A CA -0.569 51.486 52.037 0.030 0.000 0.740 116 A CB 0.684 19.688 19.000 0.007 0.000 1.181 116 A HN 0.442 nan 8.150 nan 0.000 0.446 117 K N 1.704 122.141 120.400 0.063 0.000 2.316 117 K HA 0.585 4.918 4.320 0.022 0.000 0.251 117 K C -0.209 176.444 176.600 0.088 0.000 0.934 117 K CA -0.471 55.860 56.287 0.073 0.000 0.802 117 K CB 1.588 34.132 32.500 0.075 0.000 1.171 117 K HN 0.626 nan 8.250 nan 0.000 0.426 118 S N 2.794 118.550 115.700 0.094 0.000 2.558 118 S HA 0.050 4.533 4.470 0.022 0.000 0.291 118 S C 0.157 174.830 174.600 0.122 0.000 1.306 118 S CA -0.200 58.069 58.200 0.114 0.000 1.056 118 S CB 0.169 63.428 63.200 0.098 0.000 0.836 118 S HN 0.335 nan 8.310 nan 0.000 0.504 119 I N 2.937 123.607 120.570 0.166 0.000 2.359 119 I HA 0.217 4.400 4.170 0.022 0.000 0.294 119 I C 0.670 176.886 176.117 0.165 0.000 0.987 119 I CA -0.697 60.703 61.300 0.167 0.000 1.225 119 I CB 1.159 39.275 38.000 0.193 0.000 1.366 119 I HN 0.553 nan 8.210 nan 0.000 0.466 120 E N 4.204 124.480 120.200 0.127 0.000 2.415 120 E HA 0.204 4.567 4.350 0.022 0.000 0.260 120 E C 1.022 177.701 176.600 0.133 0.000 1.016 120 E CA 0.570 57.035 56.400 0.108 0.000 0.924 120 E CB 0.568 30.318 29.700 0.084 0.000 0.961 120 E HN 0.894 nan 8.360 nan 0.000 0.459 121 G N 3.571 112.445 108.800 0.122 0.000 2.141 121 G HA2 -0.296 3.677 3.960 0.022 0.000 0.242 121 G HA3 -0.296 3.677 3.960 0.022 0.000 0.242 121 G C -0.216 174.811 174.900 0.211 0.000 0.982 121 G CA 0.111 45.290 45.100 0.131 0.000 0.662 121 G HN 0.425 nan 8.290 nan 0.000 0.527 122 F N 1.097 121.071 119.950 0.040 0.000 2.500 122 F HA 0.746 5.286 4.527 0.022 0.000 0.349 122 F C -0.144 175.676 175.800 0.033 0.000 1.127 122 F CA -2.040 55.981 58.000 0.035 0.000 0.998 122 F CB 1.499 40.521 39.000 0.036 0.000 1.237 122 F HN -0.082 nan 8.300 nan 0.000 0.439 123 K N 4.113 124.243 120.400 -0.450 0.000 2.285 123 K HA 0.393 4.726 4.320 0.022 0.000 0.286 123 K C -0.025 176.238 176.600 -0.561 0.000 1.072 123 K CA -0.037 56.028 56.287 -0.370 0.000 0.913 123 K CB 0.541 32.919 32.500 -0.203 0.000 1.067 123 K HN 0.742 nan 8.250 nan 0.000 0.479 124 T N -0.674 113.665 114.554 -0.359 0.000 2.927 124 T HA 0.279 4.642 4.350 0.022 0.000 0.286 124 T C 0.992 175.621 174.700 -0.117 0.000 1.040 124 T CA -0.620 61.342 62.100 -0.230 0.000 1.010 124 T CB 1.227 70.041 68.868 -0.089 0.000 1.177 124 T HN 0.406 nan 8.240 nan 0.000 0.546 125 T N -0.261 114.237 114.554 -0.094 0.000 2.867 125 T HA 0.045 4.408 4.350 0.022 0.000 0.268 125 T C -0.006 174.501 174.700 -0.322 0.000 1.057 125 T CA 1.295 63.260 62.100 -0.225 0.000 1.136 125 T CB -0.584 68.096 68.868 -0.313 0.000 0.874 125 T HN 0.601 nan 8.240 nan 0.000 0.466 126 Y N 1.437 121.724 120.300 -0.023 0.000 2.361 126 Y HA 0.493 5.056 4.550 0.022 0.000 0.332 126 Y C 0.624 176.523 175.900 -0.002 0.000 1.101 126 Y CA -1.097 57.000 58.100 -0.005 0.000 1.137 126 Y CB 1.031 39.496 38.460 0.008 0.000 1.207 126 Y HN 0.047 nan 8.280 nan 0.000 0.463 127 E N 0.594 120.881 120.200 0.145 0.000 2.299 127 E HA 0.309 4.672 4.350 0.022 0.000 0.265 127 E C -0.769 175.887 176.600 0.093 0.000 0.911 127 E CA -1.123 55.329 56.400 0.086 0.000 0.789 127 E CB 1.685 31.409 29.700 0.039 0.000 1.246 127 E HN 0.717 nan 8.360 nan 0.000 0.427 128 N N -0.719 118.026 118.700 0.074 0.000 2.693 128 N HA -0.201 4.552 4.740 0.022 0.000 0.249 128 N C -0.311 175.247 175.510 0.080 0.000 1.119 128 N CA 0.501 53.593 53.050 0.069 0.000 0.717 128 N CB -1.126 37.397 38.487 0.059 0.000 1.071 128 N HN 0.263 nan 8.380 nan 0.000 0.555 129 V N 0.377 120.344 119.914 0.089 0.000 2.405 129 V HA 0.307 4.440 4.120 0.022 0.000 0.264 129 V C -0.238 175.900 176.094 0.073 0.000 1.048 129 V CA 0.025 62.374 62.300 0.081 0.000 0.966 129 V CB 1.376 33.242 31.823 0.071 0.000 1.015 129 V HN 0.187 nan 8.190 nan 0.000 0.477 130 D N 6.371 126.816 120.400 0.075 0.000 2.421 130 D HA 0.425 5.078 4.640 0.022 0.000 0.254 130 D C -0.990 175.357 176.300 0.079 0.000 1.238 130 D CA -0.174 53.871 54.000 0.074 0.000 0.919 130 D CB 1.065 41.908 40.800 0.072 0.000 1.152 130 D HN 0.598 nan 8.370 nan 0.000 0.552 131 L N 2.249 123.510 121.223 0.063 0.000 2.362 131 L HA 0.690 5.044 4.340 0.022 0.000 0.271 131 L C -0.575 176.325 176.870 0.051 0.000 1.002 131 L CA -1.135 53.736 54.840 0.052 0.000 0.818 131 L CB 2.521 44.583 42.059 0.004 0.000 1.298 131 L HN 0.029 nan 8.230 nan 0.000 0.420 132 V N 3.788 123.736 119.914 0.056 0.000 2.577 132 V HA 0.522 4.655 4.120 0.022 0.000 0.303 132 V C -0.802 175.298 176.094 0.009 0.000 1.042 132 V CA -0.469 61.863 62.300 0.053 0.000 0.872 132 V CB 2.411 34.313 31.823 0.131 0.000 0.998 132 V HN 0.550 nan 8.190 nan 0.000 0.423 133 L N 5.755 126.957 121.223 -0.036 0.000 2.438 133 L HA 0.723 5.076 4.340 0.022 0.000 0.270 133 L C -1.620 175.196 176.870 -0.089 0.000 0.972 133 L CA -0.499 54.307 54.840 -0.056 0.000 0.831 133 L CB 1.850 43.870 42.059 -0.065 0.000 1.273 133 L HN 0.553 nan 8.230 nan 0.000 0.405 134 I N 4.861 125.388 120.570 -0.072 0.000 2.377 134 I HA 0.500 4.683 4.170 0.022 0.000 0.293 134 I C -0.143 175.948 176.117 -0.042 0.000 0.987 134 I CA -0.055 61.196 61.300 -0.081 0.000 1.185 134 I CB 1.590 39.569 38.000 -0.035 0.000 1.341 134 I HN 0.544 nan 8.210 nan 0.000 0.455 135 R N 5.144 125.599 120.500 -0.074 0.000 2.534 135 R HA 0.382 4.735 4.340 0.022 0.000 0.301 135 R C -0.650 175.618 176.300 -0.053 0.000 0.961 135 R CA -0.673 55.387 56.100 -0.067 0.000 0.871 135 R CB 1.369 31.604 30.300 -0.109 0.000 1.170 135 R HN 0.465 nan 8.270 nan 0.000 0.446 136 E N 2.794 122.982 120.200 -0.021 0.000 2.351 136 E HA -0.031 4.332 4.350 0.022 0.000 0.266 136 E C -0.764 175.793 176.600 -0.072 0.000 1.031 136 E CA 0.269 56.673 56.400 0.006 0.000 0.911 136 E CB 0.753 30.473 29.700 0.033 0.000 0.986 136 E HN 0.545 nan 8.360 nan 0.000 0.446 137 N N 2.769 121.451 118.700 -0.029 0.000 2.416 137 N HA 0.140 4.893 4.740 0.022 0.000 0.267 137 N C -0.211 175.297 175.510 -0.003 0.000 1.294 137 N CA 0.022 53.041 53.050 -0.051 0.000 0.891 137 N CB 0.694 39.136 38.487 -0.075 0.000 1.238 137 N HN 0.263 nan 8.380 nan 0.000 0.508 138 T N -1.081 113.478 114.554 0.010 0.000 3.221 138 T HA 0.136 4.499 4.350 0.022 0.000 0.250 138 T C 0.673 175.382 174.700 0.015 0.000 0.988 138 T CA 0.406 62.526 62.100 0.033 0.000 1.163 138 T CB 1.054 69.956 68.868 0.056 0.000 1.098 138 T HN 0.410 nan 8.240 nan 0.000 0.422 139 E N -0.179 120.016 120.200 -0.008 0.000 3.530 139 E HA 0.640 5.003 4.350 0.022 0.000 0.175 139 E C 0.836 177.399 176.600 -0.061 0.000 0.861 139 E CA -0.540 55.852 56.400 -0.013 0.000 1.136 139 E CB -0.065 29.633 29.700 -0.004 0.000 1.859 139 E HN 0.317 nan 8.360 nan 0.000 0.369 140 G N 0.640 109.396 108.800 -0.072 0.000 2.562 140 G HA2 -0.359 3.614 3.960 0.022 0.000 0.250 140 G HA3 -0.359 3.614 3.960 0.022 0.000 0.250 140 G C 0.441 175.293 174.900 -0.080 0.000 1.269 140 G CA 0.535 45.553 45.100 -0.136 0.000 0.919 140 G HN 0.521 nan 8.290 nan 0.000 0.574 141 E N -0.445 119.686 120.200 -0.116 0.000 2.273 141 E HA -0.065 4.299 4.350 0.022 0.000 0.198 141 E C 1.391 178.165 176.600 0.290 0.000 1.002 141 E CA 1.774 58.206 56.400 0.053 0.000 0.828 141 E CB -0.148 29.583 29.700 0.052 0.000 0.747 141 E HN 0.460 nan 8.360 nan 0.000 0.491 142 Y N 0.113 120.348 120.300 -0.108 0.000 2.746 142 Y HA 0.284 4.848 4.550 0.024 0.000 0.312 142 Y C 0.252 176.108 175.900 -0.074 0.000 1.117 142 Y CA -1.229 56.817 58.100 -0.090 0.000 1.324 142 Y CB -0.902 37.503 38.460 -0.091 0.000 1.173 142 Y HN -0.125 nan 8.280 nan 0.000 0.529 143 S N -1.673 114.070 115.700 0.071 0.000 2.610 143 S HA 0.433 4.917 4.470 0.022 0.000 0.273 143 S C 1.527 176.116 174.600 -0.019 0.000 1.274 143 S CA -0.214 57.996 58.200 0.016 0.000 1.023 143 S CB 1.778 64.979 63.200 0.002 0.000 0.962 143 S HN 0.447 nan 8.310 nan 0.000 0.523 144 G N 0.560 109.339 108.800 -0.035 0.000 2.708 144 G HA2 0.092 4.065 3.960 0.022 0.000 0.210 144 G HA3 0.092 4.065 3.960 0.022 0.000 0.210 144 G C 0.324 175.167 174.900 -0.095 0.000 1.141 144 G CA -0.146 44.916 45.100 -0.062 0.000 0.788 144 G HN 0.771 nan 8.290 nan 0.000 0.531 145 I N 1.963 122.474 120.570 -0.098 0.000 2.329 145 I HA 0.244 4.427 4.170 0.022 0.000 0.295 145 I C -0.066 175.919 176.117 -0.219 0.000 1.109 145 I CA -0.095 61.105 61.300 -0.167 0.000 1.297 145 I CB 0.195 38.132 38.000 -0.105 0.000 1.433 145 I HN 0.315 nan 8.210 nan 0.000 0.509 146 E N 5.563 125.566 120.200 -0.328 0.000 2.383 146 E HA 0.583 4.946 4.350 0.022 0.000 0.275 146 E C -1.300 175.058 176.600 -0.404 0.000 0.918 146 E CA -1.036 55.191 56.400 -0.289 0.000 0.764 146 E CB 2.300 31.920 29.700 -0.135 0.000 1.252 146 E HN 0.366 nan 8.360 nan 0.000 0.449 147 H N 1.131 120.196 119.070 -0.008 0.000 2.806 147 H HA 0.426 4.987 4.556 0.008 0.000 0.367 147 H C -0.734 174.591 175.328 -0.005 0.000 1.136 147 H CA -0.863 55.181 56.048 -0.005 0.000 1.178 147 H CB 1.836 31.596 29.762 -0.003 0.000 1.718 147 H HN 0.479 nan 8.280 nan 0.000 0.540 148 I N 3.274 123.933 120.570 0.147 0.000 2.282 148 I HA -0.012 4.171 4.170 0.022 0.000 0.290 148 I C 1.806 177.955 176.117 0.053 0.000 1.090 148 I CA -0.315 61.029 61.300 0.073 0.000 1.231 148 I CB 0.952 38.980 38.000 0.047 0.000 1.434 148 I HN 0.416 nan 8.210 nan 0.000 0.487 149 V N 4.742 124.682 119.914 0.043 0.000 2.809 149 V HA -0.011 4.123 4.120 0.022 0.000 0.256 149 V C 0.653 176.749 176.094 0.003 0.000 1.080 149 V CA 0.941 63.248 62.300 0.013 0.000 1.102 149 V CB -0.595 31.236 31.823 0.014 0.000 0.705 149 V HN 0.925 nan 8.190 nan 0.000 0.475 150 C N -5.979 113.326 119.300 0.009 0.000 3.176 150 C HA 0.528 5.001 4.460 0.022 0.000 0.343 150 C C -1.625 173.369 174.990 0.007 0.000 1.332 150 C CA -0.327 58.694 59.018 0.005 0.000 1.200 150 C CB 0.425 28.165 27.740 0.001 0.000 1.440 150 C HN 0.214 nan 8.230 nan 0.000 0.458 151 P HA -0.138 nan 4.420 nan 0.000 0.221 151 P C 1.104 178.407 177.300 0.005 0.000 0.967 151 P CA 3.405 66.508 63.100 0.005 0.000 1.038 151 P CB -0.301 31.401 31.700 0.003 0.000 0.731 152 G N -2.139 106.663 108.800 0.005 0.000 3.820 152 G HA2 0.402 4.375 3.960 0.022 0.000 0.293 152 G HA3 0.402 4.375 3.960 0.022 0.000 0.293 152 G C -0.696 174.207 174.900 0.006 0.000 1.152 152 G CA 0.001 45.104 45.100 0.005 0.000 0.921 152 G HN 0.208 nan 8.290 nan 0.000 0.544 153 V N 0.522 120.441 119.914 0.009 0.000 2.577 153 V HA 0.505 4.638 4.120 0.022 0.000 0.303 153 V C -0.618 175.488 176.094 0.019 0.000 1.042 153 V CA -0.721 61.587 62.300 0.012 0.000 0.872 153 V CB 2.004 33.834 31.823 0.012 0.000 0.998 153 V HN -0.022 nan 8.190 nan 0.000 0.423 154 V N 4.326 124.251 119.914 0.018 0.000 2.769 154 V HA 0.543 4.676 4.120 0.022 0.000 0.312 154 V C -0.550 175.560 176.094 0.027 0.000 1.061 154 V CA -0.602 61.713 62.300 0.024 0.000 0.931 154 V CB 2.209 34.038 31.823 0.010 0.000 1.010 154 V HN 0.905 nan 8.190 nan 0.000 0.433 155 Q N 1.576 121.401 119.800 0.041 0.000 2.325 155 Q HA 0.531 4.884 4.340 0.022 0.000 0.270 155 Q C -1.070 174.933 176.000 0.005 0.000 1.020 155 Q CA -0.315 55.511 55.803 0.037 0.000 0.785 155 Q CB 2.196 30.981 28.738 0.078 0.000 1.259 155 Q HN 0.772 nan 8.270 nan 0.000 0.452 156 S N 3.149 118.844 115.700 -0.009 0.000 2.462 156 S HA 0.520 5.003 4.470 0.022 0.000 0.294 156 S C -0.255 174.333 174.600 -0.020 0.000 1.144 156 S CA -0.516 57.664 58.200 -0.032 0.000 1.088 156 S CB 0.614 63.794 63.200 -0.033 0.000 1.009 156 S HN 0.450 nan 8.310 nan 0.000 0.484 157 I N 3.130 123.681 120.570 -0.031 0.000 2.339 157 I HA 0.328 4.511 4.170 0.022 0.000 0.290 157 I C 0.186 176.296 176.117 -0.013 0.000 0.994 157 I CA -0.547 60.746 61.300 -0.012 0.000 1.191 157 I CB 1.240 39.239 38.000 -0.003 0.000 1.343 157 I HN 0.416 nan 8.210 nan 0.000 0.458 158 K N 6.904 127.297 120.400 -0.010 0.000 2.276 158 K HA 0.407 4.740 4.320 0.022 0.000 0.285 158 K C -1.310 175.281 176.600 -0.015 0.000 1.062 158 K CA -0.601 55.673 56.287 -0.022 0.000 0.918 158 K CB 1.029 33.505 32.500 -0.040 0.000 1.055 158 K HN 0.389 nan 8.250 nan 0.000 0.477 159 L N 6.806 128.019 121.223 -0.017 0.000 2.313 159 L HA 0.510 4.863 4.340 0.022 0.000 0.283 159 L C -1.258 175.610 176.870 -0.004 0.000 1.013 159 L CA -0.450 54.388 54.840 -0.003 0.000 0.816 159 L CB 1.130 43.190 42.059 0.002 0.000 1.236 159 L HN 0.668 nan 8.230 nan 0.000 0.419 160 I N 4.480 125.060 120.570 0.016 0.000 2.512 160 I HA 0.393 4.576 4.170 0.022 0.000 0.287 160 I C -0.462 175.689 176.117 0.057 0.000 1.069 160 I CA -0.380 60.945 61.300 0.043 0.000 1.056 160 I CB 2.339 40.373 38.000 0.056 0.000 1.229 160 I HN 0.714 nan 8.210 nan 0.000 0.429 161 T N 1.916 116.507 114.554 0.062 0.000 2.924 161 T HA 0.422 4.785 4.350 0.022 0.000 0.291 161 T C 0.866 175.597 174.700 0.052 0.000 1.045 161 T CA -0.851 61.277 62.100 0.047 0.000 1.015 161 T CB 2.230 71.115 68.868 0.028 0.000 1.103 161 T HN 0.770 nan 8.240 nan 0.000 0.496 162 R N 0.783 121.302 120.500 0.033 0.000 2.090 162 R HA -0.051 4.302 4.340 0.022 0.000 0.228 162 R C 0.956 177.259 176.300 0.004 0.000 1.110 162 R CA 1.420 57.531 56.100 0.019 0.000 0.973 162 R CB -0.708 29.599 30.300 0.013 0.000 0.869 162 R HN 0.586 nan 8.270 nan 0.000 0.440 163 D N 1.219 121.620 120.400 0.001 0.000 2.104 163 D HA -0.122 4.531 4.640 0.022 0.000 0.194 163 D C 1.919 178.195 176.300 -0.039 0.000 0.994 163 D CA 2.069 56.061 54.000 -0.014 0.000 0.830 163 D CB -0.247 40.546 40.800 -0.012 0.000 0.959 163 D HN 0.457 nan 8.370 nan 0.000 0.452 164 A N -0.123 122.682 122.820 -0.025 0.000 1.929 164 A HA -0.082 4.252 4.320 0.022 0.000 0.216 164 A C 2.392 179.965 177.584 -0.019 0.000 1.176 164 A CA 1.545 53.556 52.037 -0.044 0.000 0.628 164 A CB -0.420 18.581 19.000 0.001 0.000 0.816 164 A HN 0.132 nan 8.150 nan 0.000 0.444 165 S N -0.795 114.923 115.700 0.030 0.000 2.345 165 S HA -0.147 4.336 4.470 0.022 0.000 0.220 165 S C 1.940 176.486 174.600 -0.090 0.000 1.031 165 S CA 1.305 59.515 58.200 0.017 0.000 0.996 165 S CB -0.285 62.922 63.200 0.012 0.000 0.882 165 S HN 0.726 nan 8.310 nan 0.000 0.445 166 E N 1.419 121.581 120.200 -0.062 0.000 2.086 166 E HA -0.291 4.072 4.350 0.022 0.000 0.205 166 E C 2.184 178.780 176.600 -0.008 0.000 1.027 166 E CA 1.659 58.042 56.400 -0.028 0.000 0.830 166 E CB -0.163 29.535 29.700 -0.004 0.000 0.751 166 E HN 0.514 nan 8.360 nan 0.000 0.456 167 R N -0.024 120.437 120.500 -0.066 0.000 2.236 167 R HA -0.039 4.314 4.340 0.022 0.000 0.208 167 R C 1.856 178.156 176.300 -0.000 0.000 1.036 167 R CA 1.132 57.172 56.100 -0.099 0.000 1.001 167 R CB 0.034 30.110 30.300 -0.374 0.000 0.896 167 R HN 0.131 nan 8.270 nan 0.000 0.464 168 V N 1.291 121.221 119.914 0.025 0.000 2.331 168 V HA -0.098 4.035 4.120 0.022 0.000 0.242 168 V C 2.467 178.632 176.094 0.119 0.000 1.034 168 V CA 1.123 63.521 62.300 0.163 0.000 1.027 168 V CB -0.408 31.515 31.823 0.166 0.000 0.667 168 V HN 0.173 nan 8.190 nan 0.000 0.457 169 I N -0.216 120.351 120.570 -0.004 0.000 2.264 169 I HA -0.257 3.926 4.170 0.022 0.000 0.248 169 I C 2.890 179.031 176.117 0.039 0.000 1.111 169 I CA 1.584 62.834 61.300 -0.082 0.000 1.382 169 I CB -0.426 37.469 38.000 -0.175 0.000 1.060 169 I HN 0.240 nan 8.210 nan 0.000 0.418 170 R N 0.005 120.592 120.500 0.144 0.000 2.075 170 R HA -0.232 4.121 4.340 0.022 0.000 0.230 170 R C 2.426 178.811 176.300 0.140 0.000 1.140 170 R CA 2.063 58.275 56.100 0.186 0.000 0.928 170 R CB -0.882 29.561 30.300 0.238 0.000 0.834 170 R HN 0.320 nan 8.270 nan 0.000 0.429 171 Y N 1.252 121.618 120.300 0.110 0.000 2.283 171 Y HA -0.323 4.240 4.550 0.023 0.000 0.285 171 Y C 2.148 178.092 175.900 0.074 0.000 1.176 171 Y CA 1.537 59.710 58.100 0.122 0.000 1.229 171 Y CB -0.138 38.410 38.460 0.146 0.000 0.975 171 Y HN 0.164 nan 8.280 nan 0.000 0.537 172 A N -0.486 122.407 122.820 0.123 0.000 1.872 172 A HA -0.114 4.219 4.320 0.022 0.000 0.214 172 A C 2.058 179.568 177.584 -0.123 0.000 1.187 172 A CA 1.392 53.420 52.037 -0.015 0.000 0.614 172 A CB -1.320 17.605 19.000 -0.125 0.000 0.826 172 A HN 0.515 nan 8.150 nan 0.000 0.442 173 F N 0.372 120.191 119.950 -0.218 0.000 2.095 173 F HA -0.203 4.337 4.527 0.022 0.000 0.298 173 F C 2.573 178.172 175.800 -0.335 0.000 1.104 173 F CA 1.861 59.623 58.000 -0.398 0.000 1.232 173 F CB -0.137 38.259 39.000 -1.007 0.000 0.987 173 F HN 0.297 nan 8.300 nan 0.000 0.475 174 E N -1.397 118.724 120.200 -0.131 0.000 2.152 174 E HA -0.229 4.134 4.350 0.022 0.000 0.192 174 E C 1.746 178.286 176.600 -0.100 0.000 0.983 174 E CA 1.000 57.355 56.400 -0.075 0.000 0.818 174 E CB -0.243 29.434 29.700 -0.037 0.000 0.758 174 E HN 0.515 nan 8.360 nan 0.000 0.467 175 Y N 0.988 121.115 120.300 -0.290 0.000 2.243 175 Y HA -0.048 4.516 4.550 0.023 0.000 0.293 175 Y C 2.252 178.094 175.900 -0.098 0.000 1.124 175 Y CA 1.078 59.024 58.100 -0.257 0.000 1.159 175 Y CB -0.142 38.141 38.460 -0.296 0.000 1.008 175 Y HN -0.020 nan 8.280 nan 0.000 0.527 176 A N 0.987 123.869 122.820 0.103 0.000 1.908 176 A HA -0.253 4.080 4.320 0.022 0.000 0.218 176 A C 2.360 179.943 177.584 -0.000 0.000 1.181 176 A CA 2.004 54.080 52.037 0.064 0.000 0.627 176 A CB -0.862 18.173 19.000 0.057 0.000 0.818 176 A HN 0.563 nan 8.150 nan 0.000 0.445 177 R N -0.235 120.267 120.500 0.002 0.000 2.081 177 R HA -0.062 4.291 4.340 0.022 0.000 0.235 177 R C 2.100 178.367 176.300 -0.055 0.000 1.131 177 R CA 1.501 57.603 56.100 0.004 0.000 0.960 177 R CB -0.454 29.874 30.300 0.047 0.000 0.856 177 R HN 0.385 nan 8.270 nan 0.000 0.436 178 A N 1.320 124.064 122.820 -0.126 0.000 2.172 178 A HA -0.011 4.322 4.320 0.022 0.000 0.216 178 A C 1.819 179.273 177.584 -0.217 0.000 1.154 178 A CA 1.152 53.084 52.037 -0.176 0.000 0.701 178 A CB -0.399 18.457 19.000 -0.239 0.000 0.789 178 A HN 0.645 nan 8.150 nan 0.000 0.465 179 I N -6.227 114.210 120.570 -0.223 0.000 4.102 179 I HA 0.515 4.698 4.170 0.022 0.000 0.325 179 I C 0.855 176.929 176.117 -0.072 0.000 1.471 179 I CA 0.182 61.379 61.300 -0.172 0.000 1.133 179 I CB 0.042 37.900 38.000 -0.235 0.000 1.184 179 I HN 0.217 nan 8.210 nan 0.000 0.451 180 G N 2.574 111.344 108.800 -0.050 0.000 2.298 180 G HA2 -0.254 3.719 3.960 0.022 0.000 0.287 180 G HA3 -0.254 3.719 3.960 0.022 0.000 0.287 180 G C -0.126 174.777 174.900 0.005 0.000 1.075 180 G CA -0.147 44.944 45.100 -0.014 0.000 0.960 180 G HN 0.592 nan 8.290 nan 0.000 0.502 181 R N -0.054 120.455 120.500 0.016 0.000 2.445 181 R HA 0.377 4.730 4.340 0.022 0.000 0.308 181 R C -1.344 174.983 176.300 0.044 0.000 0.961 181 R CA -1.711 54.410 56.100 0.035 0.000 0.862 181 R CB 2.166 32.497 30.300 0.052 0.000 1.144 181 R HN 0.127 nan 8.270 nan 0.000 0.447 182 P HA -0.079 nan 4.420 nan 0.000 0.218 182 P C 0.091 177.431 177.300 0.066 0.000 1.152 182 P CA 0.879 64.009 63.100 0.051 0.000 0.826 182 P CB 0.542 32.263 31.700 0.036 0.000 0.790 183 R N -0.140 120.392 120.500 0.055 0.000 2.486 183 R HA 0.537 4.890 4.340 0.022 0.000 0.286 183 R C -1.233 175.095 176.300 0.047 0.000 0.999 183 R CA -0.642 55.490 56.100 0.055 0.000 0.993 183 R CB 1.530 31.851 30.300 0.035 0.000 1.084 183 R HN -0.137 nan 8.270 nan 0.000 0.487 184 V N 6.056 125.987 119.914 0.028 0.000 2.612 184 V HA 0.453 4.586 4.120 0.022 0.000 0.301 184 V C -1.151 174.913 176.094 -0.050 0.000 1.059 184 V CA -0.573 61.694 62.300 -0.055 0.000 0.886 184 V CB 1.586 33.265 31.823 -0.240 0.000 1.007 184 V HN 0.664 nan 8.190 nan 0.000 0.426 185 I N 6.738 127.305 120.570 -0.005 0.000 2.354 185 I HA 0.485 4.668 4.170 0.022 0.000 0.292 185 I C -0.304 175.837 176.117 0.040 0.000 0.989 185 I CA -1.040 60.288 61.300 0.046 0.000 1.188 185 I CB 1.826 39.900 38.000 0.124 0.000 1.342 185 I HN 0.290 nan 8.210 nan 0.000 0.457 186 V N 7.185 127.140 119.914 0.068 0.000 2.334 186 V HA 0.152 4.286 4.120 0.022 0.000 0.267 186 V C 0.412 176.636 176.094 0.216 0.000 1.040 186 V CA -0.556 61.828 62.300 0.140 0.000 0.866 186 V CB 1.126 33.014 31.823 0.108 0.000 1.019 186 V HN 0.450 nan 8.190 nan 0.000 0.468 187 V N 6.710 126.722 119.914 0.164 0.000 2.555 187 V HA 0.440 4.573 4.120 0.022 0.000 0.286 187 V C 0.164 176.287 176.094 0.049 0.000 1.044 187 V CA 0.087 62.416 62.300 0.047 0.000 1.026 187 V CB 0.403 32.188 31.823 -0.065 0.000 0.981 187 V HN 1.192 nan 8.190 nan 0.000 0.480 188 H N 2.817 121.758 119.070 -0.214 0.000 3.054 188 H HA 0.733 5.302 4.556 0.021 0.000 0.271 188 H C -0.647 174.493 175.328 -0.314 0.000 1.551 188 H CA -1.118 54.798 56.048 -0.220 0.000 1.196 188 H CB 1.572 31.340 29.762 0.010 0.000 1.867 188 H HN 0.278 nan 8.280 nan 0.000 0.637 189 K N -0.306 120.000 120.400 -0.157 0.000 3.413 189 K HA 0.319 4.652 4.320 0.022 0.000 0.180 189 K C -0.099 176.574 176.600 0.121 0.000 1.038 189 K CA 0.196 56.383 56.287 -0.167 0.000 0.864 189 K CB 0.195 32.610 32.500 -0.142 0.000 0.739 189 K HN 0.531 nan 8.250 nan 0.000 0.477 190 S N -0.419 115.546 115.700 0.441 0.000 2.461 190 S HA -0.162 4.321 4.470 0.022 0.000 0.246 190 S C 1.352 176.040 174.600 0.147 0.000 1.007 190 S CA 1.871 60.234 58.200 0.271 0.000 0.976 190 S CB -0.256 63.080 63.200 0.227 0.000 0.763 190 S HN 0.573 nan 8.310 nan 0.000 0.508 191 T N 2.360 116.978 114.554 0.107 0.000 2.652 191 T HA -0.057 4.306 4.350 0.022 0.000 0.267 191 T C 1.734 176.461 174.700 0.046 0.000 1.039 191 T CA 1.554 63.687 62.100 0.055 0.000 1.153 191 T CB -0.206 68.668 68.868 0.009 0.000 0.863 191 T HN 0.630 nan 8.240 nan 0.000 0.428 192 I N -1.453 119.143 120.570 0.043 0.000 4.288 192 I HA 0.249 4.432 4.170 0.022 0.000 0.331 192 I C 0.063 176.211 176.117 0.052 0.000 1.322 192 I CA 0.296 61.620 61.300 0.040 0.000 1.149 192 I CB -0.138 37.879 38.000 0.029 0.000 1.112 192 I HN 0.128 nan 8.210 nan 0.000 0.403 193 Q N 2.089 121.932 119.800 0.072 0.000 2.819 193 Q HA 0.310 4.663 4.340 0.022 0.000 0.392 193 Q C 0.716 176.766 176.000 0.084 0.000 1.088 193 Q CA -0.534 55.316 55.803 0.078 0.000 1.062 193 Q CB 0.886 29.684 28.738 0.101 0.000 1.369 193 Q HN 0.311 nan 8.270 nan 0.000 0.434 194 R N 0.608 121.149 120.500 0.068 0.000 2.136 194 R HA -0.178 4.175 4.340 0.022 0.000 0.242 194 R C 1.914 178.252 176.300 0.063 0.000 1.131 194 R CA 1.483 57.622 56.100 0.065 0.000 0.937 194 R CB -0.561 29.768 30.300 0.048 0.000 0.863 194 R HN 0.434 nan 8.270 nan 0.000 0.435 195 L N -0.426 120.829 121.223 0.055 0.000 2.023 195 L HA -0.090 4.263 4.340 0.022 0.000 0.205 195 L C 2.673 179.582 176.870 0.065 0.000 1.073 195 L CA 1.270 56.141 54.840 0.052 0.000 0.745 195 L CB -0.788 41.296 42.059 0.042 0.000 0.900 195 L HN 0.196 nan 8.230 nan 0.000 0.435 196 A N 0.377 123.237 122.820 0.065 0.000 1.834 196 A HA -0.255 4.078 4.320 0.022 0.000 0.216 196 A C 1.900 179.548 177.584 0.106 0.000 1.203 196 A CA 2.258 54.336 52.037 0.069 0.000 0.621 196 A CB -0.772 18.255 19.000 0.045 0.000 0.841 196 A HN 0.352 nan 8.150 nan 0.000 0.446 197 D N -0.637 119.838 120.400 0.124 0.000 2.219 197 D HA 0.005 4.658 4.640 0.022 0.000 0.205 197 D C 2.031 178.436 176.300 0.175 0.000 0.970 197 D CA 1.179 55.288 54.000 0.181 0.000 0.851 197 D CB -0.643 40.296 40.800 0.230 0.000 0.943 197 D HN 0.440 nan 8.370 nan 0.000 0.488 198 G N 0.978 109.849 108.800 0.118 0.000 2.440 198 G HA2 -0.247 3.726 3.960 0.022 0.000 0.218 198 G HA3 -0.247 3.726 3.960 0.022 0.000 0.218 198 G C 1.532 176.477 174.900 0.075 0.000 1.154 198 G CA 0.663 45.806 45.100 0.070 0.000 0.767 198 G HN 0.258 nan 8.290 nan 0.000 0.552 199 L N -0.270 121.011 121.223 0.098 0.000 2.017 199 L HA 0.092 4.445 4.340 0.022 0.000 0.208 199 L C 2.433 179.376 176.870 0.121 0.000 1.073 199 L CA 1.564 56.459 54.840 0.092 0.000 0.745 199 L CB -0.971 41.143 42.059 0.091 0.000 0.894 199 L HN 0.210 nan 8.230 nan 0.000 0.432 200 F N -0.683 119.279 119.950 0.019 0.000 2.069 200 F HA -0.259 4.282 4.527 0.022 0.000 0.298 200 F C 2.380 178.183 175.800 0.004 0.000 1.113 200 F CA 2.185 60.198 58.000 0.022 0.000 1.214 200 F CB -0.588 38.440 39.000 0.046 0.000 0.978 200 F HN -0.074 nan 8.300 nan 0.000 0.474 201 V N 0.766 120.762 119.914 0.137 0.000 2.287 201 V HA -0.362 3.771 4.120 0.022 0.000 0.248 201 V C 2.214 178.281 176.094 -0.045 0.000 1.053 201 V CA 2.264 64.552 62.300 -0.019 0.000 1.027 201 V CB -0.772 30.952 31.823 -0.166 0.000 0.646 201 V HN 0.372 nan 8.190 nan 0.000 0.447 202 N N 0.036 118.724 118.700 -0.020 0.000 2.104 202 N HA -0.143 4.611 4.740 0.022 0.000 0.190 202 N C 1.740 177.240 175.510 -0.016 0.000 1.024 202 N CA 1.432 54.475 53.050 -0.012 0.000 0.853 202 N CB -0.671 37.817 38.487 0.002 0.000 1.008 202 N HN 0.348 nan 8.380 nan 0.000 0.424 203 V N 1.500 121.390 119.914 -0.039 0.000 2.392 203 V HA -0.214 3.919 4.120 0.022 0.000 0.249 203 V C 2.349 178.422 176.094 -0.035 0.000 1.059 203 V CA 1.801 64.070 62.300 -0.051 0.000 1.051 203 V CB -0.877 30.888 31.823 -0.097 0.000 0.658 203 V HN 0.323 nan 8.190 nan 0.000 0.455 204 A N -0.525 122.248 122.820 -0.079 0.000 1.873 204 A HA -0.199 4.134 4.320 0.022 0.000 0.215 204 A C 2.291 179.960 177.584 0.142 0.000 1.186 204 A CA 1.700 53.758 52.037 0.035 0.000 0.616 204 A CB -0.417 18.536 19.000 -0.079 0.000 0.823 204 A HN 0.500 nan 8.150 nan 0.000 0.442 205 K N -0.738 119.700 120.400 0.064 0.000 2.103 205 K HA -0.198 4.135 4.320 0.022 0.000 0.207 205 K C 2.056 178.688 176.600 0.054 0.000 1.048 205 K CA 1.615 57.941 56.287 0.065 0.000 0.930 205 K CB -0.060 32.455 32.500 0.026 0.000 0.716 205 K HN 0.485 nan 8.250 nan 0.000 0.444 206 E N 1.218 121.442 120.200 0.039 0.000 2.112 206 E HA -0.046 4.317 4.350 0.022 0.000 0.190 206 E C 1.800 178.412 176.600 0.020 0.000 0.979 206 E CA 0.786 57.199 56.400 0.020 0.000 0.814 206 E CB -0.070 29.637 29.700 0.011 0.000 0.762 206 E HN 0.170 nan 8.360 nan 0.000 0.460 207 L N 0.122 121.383 121.223 0.064 0.000 2.141 207 L HA -0.130 4.223 4.340 0.022 0.000 0.209 207 L C 2.478 179.298 176.870 -0.083 0.000 1.094 207 L CA 1.126 56.007 54.840 0.068 0.000 0.763 207 L CB -0.574 41.623 42.059 0.230 0.000 0.908 207 L HN 0.211 nan 8.230 nan 0.000 0.437 208 S N 0.956 116.636 115.700 -0.034 0.000 2.399 208 S HA -0.310 4.173 4.470 0.022 0.000 0.235 208 S C 2.072 176.572 174.600 -0.166 0.000 1.063 208 S CA 2.317 60.445 58.200 -0.119 0.000 1.070 208 S CB -0.203 63.059 63.200 0.104 0.000 0.904 208 S HN 0.561 nan 8.310 nan 0.000 0.456 209 K N 1.124 121.463 120.400 -0.102 0.000 2.097 209 K HA -0.125 4.208 4.320 0.022 0.000 0.205 209 K C 1.647 178.147 176.600 -0.167 0.000 1.050 209 K CA 1.635 57.861 56.287 -0.100 0.000 0.938 209 K CB -0.610 31.850 32.500 -0.067 0.000 0.718 209 K HN 0.782 nan 8.250 nan 0.000 0.442 210 E N -0.178 119.871 120.200 -0.252 0.000 2.365 210 E HA -0.045 4.318 4.350 0.022 0.000 0.188 210 E C -0.861 175.284 176.600 -0.758 0.000 1.102 210 E CA -0.258 55.886 56.400 -0.428 0.000 0.927 210 E CB -0.212 29.224 29.700 -0.440 0.000 1.073 210 E HN 0.426 nan 8.360 nan 0.000 0.467 211 Y N -0.392 119.719 120.300 -0.315 0.000 2.516 211 Y HA 0.282 4.845 4.550 0.022 0.000 0.329 211 Y C -2.186 173.593 175.900 -0.201 0.000 1.095 211 Y CA -2.081 55.836 58.100 -0.304 0.000 1.213 211 Y CB 1.733 39.846 38.460 -0.579 0.000 1.109 211 Y HN 0.078 nan 8.280 nan 0.000 0.630 212 P HA -0.062 nan 4.420 nan 0.000 0.231 212 P C 0.888 178.205 177.300 0.029 0.000 1.168 212 P CA 1.111 64.206 63.100 -0.009 0.000 0.779 212 P CB 0.402 32.084 31.700 -0.031 0.000 0.844 213 D N -0.942 119.487 120.400 0.049 0.000 2.224 213 D HA -0.057 4.596 4.640 0.022 0.000 0.205 213 D C 0.588 176.938 176.300 0.084 0.000 0.965 213 D CA 0.795 54.830 54.000 0.059 0.000 0.852 213 D CB -0.412 40.424 40.800 0.059 0.000 0.947 213 D HN 0.087 nan 8.370 nan 0.000 0.494 214 L N 1.202 122.501 121.223 0.127 0.000 2.343 214 L HA 0.347 4.700 4.340 0.022 0.000 0.275 214 L C 0.246 177.219 176.870 0.171 0.000 1.056 214 L CA -0.237 54.707 54.840 0.173 0.000 0.804 214 L CB 1.346 43.588 42.059 0.304 0.000 1.203 214 L HN -0.171 nan 8.230 nan 0.000 0.440 215 T N 3.171 117.814 114.554 0.149 0.000 2.767 215 T HA 0.448 4.811 4.350 0.022 0.000 0.284 215 T C -0.151 174.644 174.700 0.158 0.000 0.973 215 T CA -0.441 61.737 62.100 0.131 0.000 0.996 215 T CB 1.492 70.408 68.868 0.079 0.000 0.927 215 T HN 0.299 nan 8.240 nan 0.000 0.456 216 L N 3.997 125.330 121.223 0.184 0.000 2.265 216 L HA 0.437 4.790 4.340 0.022 0.000 0.288 216 L C -0.060 176.868 176.870 0.097 0.000 1.058 216 L CA 0.155 55.096 54.840 0.168 0.000 0.809 216 L CB 0.240 42.451 42.059 0.252 0.000 1.179 216 L HN 0.606 nan 8.230 nan 0.000 0.429 217 E N 2.337 122.580 120.200 0.071 0.000 2.235 217 E HA 0.612 4.975 4.350 0.022 0.000 0.265 217 E C -0.855 175.790 176.600 0.075 0.000 0.940 217 E CA -0.802 55.638 56.400 0.067 0.000 0.819 217 E CB 1.772 31.508 29.700 0.061 0.000 1.206 217 E HN 0.637 nan 8.360 nan 0.000 0.409 218 T N -1.195 113.413 114.554 0.090 0.000 2.824 218 T HA 0.552 4.915 4.350 0.022 0.000 0.282 218 T C -0.502 174.315 174.700 0.195 0.000 0.993 218 T CA -0.850 61.332 62.100 0.137 0.000 0.967 218 T CB 1.750 70.658 68.868 0.067 0.000 0.960 218 T HN 0.443 nan 8.240 nan 0.000 0.441 219 E N 2.317 122.655 120.200 0.230 0.000 2.314 219 E HA 0.525 4.888 4.350 0.022 0.000 0.272 219 E C -0.879 175.646 176.600 -0.126 0.000 0.884 219 E CA -0.918 55.537 56.400 0.092 0.000 0.753 219 E CB 1.777 31.526 29.700 0.082 0.000 1.213 219 E HN 0.666 nan 8.360 nan 0.000 0.432 220 L N 4.653 125.709 121.223 -0.278 0.000 2.397 220 L HA 0.153 4.506 4.340 0.022 0.000 0.271 220 L C 1.289 177.967 176.870 -0.319 0.000 1.148 220 L CA -0.371 54.185 54.840 -0.474 0.000 0.825 220 L CB 0.330 42.185 42.059 -0.340 0.000 1.117 220 L HN 0.699 nan 8.230 nan 0.000 0.456 221 I N -0.076 120.248 120.570 -0.410 0.000 2.236 221 I HA -0.291 3.892 4.170 0.022 0.000 0.249 221 I C 1.604 177.603 176.117 -0.197 0.000 1.102 221 I CA 1.322 62.429 61.300 -0.321 0.000 1.365 221 I CB -0.905 36.857 38.000 -0.396 0.000 1.051 221 I HN 0.643 nan 8.210 nan 0.000 0.420 222 D N 1.171 121.460 120.400 -0.183 0.000 2.268 222 D HA -0.264 4.389 4.640 0.022 0.000 0.189 222 D C 1.953 178.205 176.300 -0.079 0.000 1.010 222 D CA 2.449 56.382 54.000 -0.112 0.000 0.862 222 D CB -0.425 40.313 40.800 -0.103 0.000 0.943 222 D HN 0.585 nan 8.370 nan 0.000 0.451 223 N N -0.833 117.822 118.700 -0.074 0.000 2.251 223 N HA -0.004 4.749 4.740 0.022 0.000 0.181 223 N C 1.735 177.241 175.510 -0.007 0.000 1.019 223 N CA 0.726 53.764 53.050 -0.021 0.000 0.862 223 N CB 0.114 38.602 38.487 0.002 0.000 0.992 223 N HN -0.054 nan 8.380 nan 0.000 0.429 224 S N 0.402 116.070 115.700 -0.053 0.000 2.374 224 S HA -0.158 4.325 4.470 0.022 0.000 0.227 224 S C 2.104 176.611 174.600 -0.155 0.000 1.037 224 S CA 1.168 59.301 58.200 -0.112 0.000 1.024 224 S CB -0.378 62.725 63.200 -0.160 0.000 0.861 224 S HN 0.302 nan 8.310 nan 0.000 0.456 225 V N 1.285 121.130 119.914 -0.116 0.000 2.535 225 V HA 0.086 4.219 4.120 0.022 0.000 0.246 225 V C 1.819 177.878 176.094 -0.058 0.000 1.045 225 V CA 0.994 63.233 62.300 -0.101 0.000 1.058 225 V CB -0.359 31.413 31.823 -0.085 0.000 0.689 225 V HN 0.508 nan 8.190 nan 0.000 0.461 226 L N 0.029 121.234 121.223 -0.030 0.000 1.989 226 L HA -0.216 4.137 4.340 0.022 0.000 0.211 226 L C 2.765 179.655 176.870 0.033 0.000 1.071 226 L CA 2.486 57.327 54.840 0.002 0.000 0.749 226 L CB -0.399 41.663 42.059 0.006 0.000 0.890 226 L HN 0.340 nan 8.230 nan 0.000 0.431 227 K N -0.995 119.446 120.400 0.068 0.000 2.057 227 K HA -0.122 4.211 4.320 0.022 0.000 0.206 227 K C 1.876 178.589 176.600 0.187 0.000 1.050 227 K CA 1.241 57.618 56.287 0.151 0.000 0.935 227 K CB -0.118 32.534 32.500 0.253 0.000 0.715 227 K HN 0.219 nan 8.250 nan 0.000 0.439 228 V N 1.082 121.045 119.914 0.082 0.000 2.407 228 V HA -0.195 3.938 4.120 0.022 0.000 0.248 228 V C 2.180 178.269 176.094 -0.009 0.000 1.055 228 V CA 1.424 63.721 62.300 -0.006 0.000 1.049 228 V CB -0.227 31.437 31.823 -0.265 0.000 0.662 228 V HN 0.080 nan 8.190 nan 0.000 0.455 229 V N 0.743 120.641 119.914 -0.026 0.000 2.591 229 V HA -0.175 3.958 4.120 0.022 0.000 0.249 229 V C 2.715 178.882 176.094 0.122 0.000 1.053 229 V CA 2.151 64.439 62.300 -0.020 0.000 1.068 229 V CB -0.892 30.917 31.823 -0.024 0.000 0.689 229 V HN 0.811 nan 8.190 nan 0.000 0.462 230 T N -1.449 113.167 114.554 0.103 0.000 2.821 230 T HA -0.097 4.266 4.350 0.022 0.000 0.267 230 T C 0.977 175.752 174.700 0.125 0.000 1.046 230 T CA 1.498 63.665 62.100 0.112 0.000 1.139 230 T CB -0.193 68.721 68.868 0.077 0.000 0.871 230 T HN 0.435 nan 8.240 nan 0.000 0.454 231 N N 1.043 119.821 118.700 0.130 0.000 2.827 231 N HA 0.333 5.086 4.740 0.022 0.000 0.240 231 N C -2.809 172.794 175.510 0.155 0.000 1.352 231 N CA -1.685 51.442 53.050 0.128 0.000 0.760 231 N CB 1.502 40.042 38.487 0.088 0.000 1.426 231 N HN -0.161 nan 8.380 nan 0.000 0.561 232 P HA -0.155 nan 4.420 nan 0.000 0.217 232 P C 1.015 178.419 177.300 0.175 0.000 1.148 232 P CA 1.331 64.514 63.100 0.138 0.000 0.828 232 P CB 0.206 31.962 31.700 0.093 0.000 0.783 233 S N -0.993 114.784 115.700 0.127 0.000 2.515 233 S HA 0.048 4.531 4.470 0.022 0.000 0.231 233 S C 1.928 176.566 174.600 0.063 0.000 0.987 233 S CA 0.673 58.930 58.200 0.094 0.000 0.936 233 S CB -1.109 62.129 63.200 0.064 0.000 0.766 233 S HN 0.115 nan 8.310 nan 0.000 0.528 234 A N 0.170 123.016 122.820 0.042 0.000 2.216 234 A HA 0.154 4.487 4.320 0.022 0.000 0.214 234 A C 0.820 178.191 177.584 -0.354 0.000 1.160 234 A CA 0.542 52.483 52.037 -0.159 0.000 0.725 234 A CB -0.668 18.189 19.000 -0.238 0.000 0.784 234 A HN 0.673 nan 8.150 nan 0.000 0.472 235 Y N -1.613 118.696 120.300 0.015 0.000 2.716 235 Y HA 0.166 4.729 4.550 0.022 0.000 0.260 235 Y C 1.554 177.467 175.900 0.021 0.000 1.141 235 Y CA 0.030 58.139 58.100 0.014 0.000 1.168 235 Y CB -0.013 38.451 38.460 0.007 0.000 1.189 235 Y HN 0.139 nan 8.280 nan 0.000 0.549 236 T N -0.185 114.436 114.554 0.112 0.000 3.160 236 T HA -0.071 4.292 4.350 0.022 0.000 0.257 236 T C 0.650 175.392 174.700 0.070 0.000 1.147 236 T CA 0.997 63.151 62.100 0.089 0.000 1.064 236 T CB -0.200 68.708 68.868 0.066 0.000 0.949 236 T HN 0.452 nan 8.240 nan 0.000 0.526 237 D N 0.328 120.764 120.400 0.060 0.000 3.008 237 D HA 0.497 5.150 4.640 0.022 0.000 0.312 237 D C 0.736 177.078 176.300 0.069 0.000 1.361 237 D CA -0.365 53.665 54.000 0.051 0.000 0.858 237 D CB 0.232 41.047 40.800 0.025 0.000 1.098 237 D HN 0.220 nan 8.370 nan 0.000 0.482 238 A N 0.312 123.196 122.820 0.105 0.000 2.901 238 A HA 0.463 4.796 4.320 0.022 0.000 0.212 238 A C 0.599 178.244 177.584 0.101 0.000 2.026 238 A CA 0.379 52.500 52.037 0.139 0.000 0.806 238 A CB -0.293 18.825 19.000 0.196 0.000 1.353 238 A HN 0.455 nan 8.150 nan 0.000 0.496 239 V N 0.941 120.915 119.914 0.099 0.000 4.056 239 V HA -0.146 3.987 4.120 0.022 0.000 0.459 239 V C -0.240 175.870 176.094 0.026 0.000 0.682 239 V CA 0.438 62.779 62.300 0.068 0.000 1.872 239 V CB -2.374 29.498 31.823 0.081 0.000 2.268 239 V HN 0.685 nan 8.190 nan 0.000 0.494 240 S N 3.999 119.708 115.700 0.015 0.000 2.451 240 S HA 0.802 5.285 4.470 0.022 0.000 0.301 240 S C -0.057 174.544 174.600 0.001 0.000 1.116 240 S CA -0.782 57.422 58.200 0.006 0.000 1.093 240 S CB 2.164 65.356 63.200 -0.014 0.000 1.017 240 S HN 0.819 nan 8.310 nan 0.000 0.482 241 V N 1.313 121.242 119.914 0.025 0.000 2.581 241 V HA 0.854 4.988 4.120 0.022 0.000 0.303 241 V C 0.104 176.337 176.094 0.231 0.000 1.041 241 V CA -0.926 61.432 62.300 0.095 0.000 0.907 241 V CB 0.553 32.406 31.823 0.050 0.000 0.994 241 V HN 1.202 nan 8.190 nan 0.000 0.442 242 C N 1.983 121.423 119.300 0.234 0.000 3.303 242 C HA 0.703 5.176 4.460 0.022 0.000 0.340 242 C C -3.164 171.702 174.990 -0.207 0.000 1.274 242 C CA -1.521 57.533 59.018 0.060 0.000 1.234 242 C CB 1.311 29.084 27.740 0.055 0.000 1.532 242 C HN 0.643 nan 8.230 nan 0.000 0.483 243 P HA 0.192 nan 4.420 nan 0.000 0.271 243 P C 0.864 177.903 177.300 -0.435 0.000 1.244 243 P CA 0.140 62.871 63.100 -0.615 0.000 0.793 243 P CB 0.629 31.902 31.700 -0.711 0.000 0.984 244 N N 0.472 118.899 118.700 -0.456 0.000 2.060 244 N HA -0.190 4.563 4.740 0.022 0.000 0.195 244 N C 1.438 176.514 175.510 -0.723 0.000 1.028 244 N CA 1.673 54.385 53.050 -0.563 0.000 0.861 244 N CB -0.818 37.272 38.487 -0.663 0.000 1.029 244 N HN 0.266 nan 8.380 nan 0.000 0.428 245 L N -0.027 120.722 121.223 -0.791 0.000 2.023 245 L HA -0.090 4.263 4.340 0.022 0.000 0.205 245 L C 1.959 178.634 176.870 -0.325 0.000 1.073 245 L CA 1.437 55.917 54.840 -0.600 0.000 0.745 245 L CB -1.003 40.772 42.059 -0.473 0.000 0.900 245 L HN 0.111 nan 8.230 nan 0.000 0.435 246 Y N 0.368 120.544 120.300 -0.207 0.000 2.151 246 Y HA -0.163 4.402 4.550 0.024 0.000 0.284 246 Y C 2.553 178.360 175.900 -0.156 0.000 1.166 246 Y CA 1.053 59.056 58.100 -0.161 0.000 1.163 246 Y CB -1.812 36.547 38.460 -0.169 0.000 0.974 246 Y HN 0.267 nan 8.280 nan 0.000 0.511 247 G N -0.408 108.356 108.800 -0.060 0.000 2.446 247 G HA2 -0.320 3.654 3.960 0.022 0.000 0.217 247 G HA3 -0.320 3.654 3.960 0.022 0.000 0.217 247 G C 1.446 176.290 174.900 -0.093 0.000 1.168 247 G CA 1.312 46.359 45.100 -0.089 0.000 0.771 247 G HN 0.393 nan 8.290 nan 0.000 0.551 248 D N 0.385 120.709 120.400 -0.126 0.000 2.149 248 D HA -0.065 4.588 4.640 0.022 0.000 0.198 248 D C 2.475 178.759 176.300 -0.026 0.000 0.990 248 D CA 0.650 54.614 54.000 -0.060 0.000 0.839 248 D CB -0.183 40.618 40.800 0.001 0.000 0.948 248 D HN 0.408 nan 8.370 nan 0.000 0.460 249 I N -0.286 120.271 120.570 -0.021 0.000 2.296 249 I HA -0.142 4.041 4.170 0.022 0.000 0.242 249 I C 2.446 178.544 176.117 -0.031 0.000 1.087 249 I CA 0.287 61.580 61.300 -0.010 0.000 1.393 249 I CB -0.065 37.941 38.000 0.011 0.000 1.093 249 I HN 0.015 nan 8.210 nan 0.000 0.421 250 L N 0.596 121.796 121.223 -0.038 0.000 2.079 250 L HA -0.212 4.141 4.340 0.022 0.000 0.210 250 L C 2.812 179.637 176.870 -0.075 0.000 1.081 250 L CA 1.826 56.625 54.840 -0.068 0.000 0.752 250 L CB -0.651 41.362 42.059 -0.077 0.000 0.896 250 L HN 0.412 nan 8.230 nan 0.000 0.433 251 S N -1.075 114.586 115.700 -0.064 0.000 2.357 251 S HA -0.174 4.309 4.470 0.022 0.000 0.221 251 S C 1.489 176.057 174.600 -0.053 0.000 1.031 251 S CA 1.179 59.341 58.200 -0.063 0.000 0.982 251 S CB -0.449 62.711 63.200 -0.066 0.000 0.853 251 S HN 0.314 nan 8.310 nan 0.000 0.458 252 D N 1.502 121.876 120.400 -0.044 0.000 2.218 252 D HA 0.019 4.672 4.640 0.022 0.000 0.204 252 D C 1.835 178.110 176.300 -0.041 0.000 0.976 252 D CA 0.734 54.714 54.000 -0.034 0.000 0.853 252 D CB -0.268 40.519 40.800 -0.023 0.000 0.939 252 D HN 0.369 nan 8.370 nan 0.000 0.481 253 L N 0.368 121.558 121.223 -0.056 0.000 2.023 253 L HA -0.168 4.185 4.340 0.022 0.000 0.205 253 L C 1.693 178.503 176.870 -0.101 0.000 1.073 253 L CA 1.178 55.972 54.840 -0.077 0.000 0.745 253 L CB -0.181 41.826 42.059 -0.087 0.000 0.900 253 L HN -0.042 nan 8.230 nan 0.000 0.435 254 N N 0.118 118.758 118.700 -0.100 0.000 2.091 254 N HA -0.208 4.545 4.740 0.022 0.000 0.193 254 N C 1.907 177.375 175.510 -0.070 0.000 1.021 254 N CA 1.819 54.808 53.050 -0.100 0.000 0.862 254 N CB -0.499 37.936 38.487 -0.086 0.000 1.018 254 N HN 0.307 nan 8.380 nan 0.000 0.429 255 S N -0.287 115.386 115.700 -0.045 0.000 2.382 255 S HA -0.045 4.438 4.470 0.022 0.000 0.228 255 S C 2.048 176.644 174.600 -0.007 0.000 1.027 255 S CA 1.136 59.328 58.200 -0.015 0.000 0.991 255 S CB -0.677 62.519 63.200 -0.008 0.000 0.823 255 S HN 0.578 nan 8.310 nan 0.000 0.469 256 G N 1.585 110.367 108.800 -0.031 0.000 2.422 256 G HA2 -0.139 3.835 3.960 0.022 0.000 0.218 256 G HA3 -0.139 3.835 3.960 0.022 0.000 0.218 256 G C 1.329 176.202 174.900 -0.045 0.000 1.146 256 G CA 0.575 45.662 45.100 -0.022 0.000 0.769 256 G HN 0.428 nan 8.290 nan 0.000 0.547 257 L N 1.275 122.404 121.223 -0.156 0.000 2.027 257 L HA -0.087 4.266 4.340 0.022 0.000 0.206 257 L C 3.345 180.201 176.870 -0.023 0.000 1.074 257 L CA 1.585 56.255 54.840 -0.285 0.000 0.745 257 L CB -0.399 41.430 42.059 -0.384 0.000 0.898 257 L HN 0.440 nan 8.230 nan 0.000 0.433 258 S N -0.445 115.261 115.700 0.011 0.000 2.371 258 S HA -0.032 4.451 4.470 0.022 0.000 0.224 258 S C 1.636 176.321 174.600 0.141 0.000 1.029 258 S CA 0.838 59.084 58.200 0.076 0.000 0.978 258 S CB 0.016 63.252 63.200 0.060 0.000 0.833 258 S HN 0.335 nan 8.310 nan 0.000 0.466 259 A N -0.944 121.966 122.820 0.149 0.000 2.606 259 A HA 0.670 5.003 4.320 0.022 0.000 0.230 259 A C 1.598 179.327 177.584 0.242 0.000 1.279 259 A CA 0.573 52.760 52.037 0.250 0.000 1.010 259 A CB -0.284 18.829 19.000 0.190 0.000 1.271 259 A HN 1.518 nan 8.150 nan 0.000 0.584 260 G N 0.036 108.927 108.800 0.151 0.000 2.284 260 G HA2 -0.264 3.709 3.960 0.022 0.000 0.261 260 G HA3 -0.264 3.709 3.960 0.022 0.000 0.261 260 G C 0.771 175.729 174.900 0.097 0.000 0.997 260 G CA 1.416 46.593 45.100 0.129 0.000 0.621 260 G HN 1.971 nan 8.290 nan 0.000 0.534 261 S N -0.945 114.811 115.700 0.094 0.000 3.132 261 S HA 0.771 5.254 4.470 0.022 0.000 0.322 261 S C 0.535 175.161 174.600 0.044 0.000 1.124 261 S CA 0.014 58.248 58.200 0.056 0.000 0.906 261 S CB 1.124 64.351 63.200 0.045 0.000 1.349 261 S HN 1.420 nan 8.310 nan 0.000 0.686 262 L N -2.044 119.200 121.223 0.035 0.000 3.366 262 L HA 0.640 4.993 4.340 0.022 0.000 0.304 262 L C 0.959 177.868 176.870 0.064 0.000 1.292 262 L CA -0.286 54.576 54.840 0.037 0.000 1.012 262 L CB -0.109 41.963 42.059 0.022 0.000 1.414 262 L HN 0.780 nan 8.230 nan 0.000 0.603 263 G N 0.585 109.406 108.800 0.035 0.000 2.776 263 G HA2 0.091 4.064 3.960 0.022 0.000 0.209 263 G HA3 0.091 4.064 3.960 0.022 0.000 0.209 263 G C 1.105 176.018 174.900 0.022 0.000 1.145 263 G CA 0.337 45.445 45.100 0.014 0.000 0.791 263 G HN 0.418 nan 8.290 nan 0.000 0.530 264 L N 0.434 121.667 121.223 0.016 0.000 2.766 264 L HA 0.188 4.541 4.340 0.022 0.000 0.242 264 L C 0.232 177.125 176.870 0.038 0.000 1.136 264 L CA 0.018 54.862 54.840 0.007 0.000 0.933 264 L CB 0.457 42.502 42.059 -0.023 0.000 1.241 264 L HN -0.044 nan 8.230 nan 0.000 0.522 265 T N 2.327 116.907 114.554 0.042 0.000 2.771 265 T HA 0.367 4.730 4.350 0.022 0.000 0.291 265 T C -2.504 172.194 174.700 -0.004 0.000 0.954 265 T CA -1.268 60.843 62.100 0.019 0.000 1.045 265 T CB 1.403 70.274 68.868 0.005 0.000 0.917 265 T HN -0.106 nan 8.240 nan 0.000 0.484 266 P HA 0.480 nan 4.420 nan 0.000 0.296 266 P C -0.951 176.334 177.300 -0.025 0.000 1.301 266 P CA -0.749 62.346 63.100 -0.009 0.000 0.862 266 P CB 1.310 33.030 31.700 0.035 0.000 1.046 267 S N 1.264 116.931 115.700 -0.054 0.000 2.599 267 S HA 0.904 5.387 4.470 0.022 0.000 0.294 267 S C -1.163 173.375 174.600 -0.104 0.000 1.094 267 S CA -0.906 57.241 58.200 -0.088 0.000 0.931 267 S CB 1.621 64.744 63.200 -0.128 0.000 1.093 267 S HN 0.526 nan 8.310 nan 0.000 0.488 268 A N 2.136 124.842 122.820 -0.191 0.000 2.343 268 A HA 0.692 5.025 4.320 0.022 0.000 0.308 268 A C -0.858 176.401 177.584 -0.541 0.000 1.092 268 A CA -0.879 50.909 52.037 -0.415 0.000 0.751 268 A CB 0.864 19.721 19.000 -0.238 0.000 1.203 268 A HN 0.800 nan 8.150 nan 0.000 0.452 269 N N 2.386 120.673 118.700 -0.689 0.000 2.609 269 N HA 0.305 5.058 4.740 0.022 0.000 0.234 269 N C -1.198 173.891 175.510 -0.702 0.000 1.001 269 N CA -0.183 52.519 53.050 -0.580 0.000 0.926 269 N CB 1.163 39.404 38.487 -0.411 0.000 1.130 269 N HN 0.505 nan 8.380 nan 0.000 0.510 270 I N 1.462 121.559 120.570 -0.787 0.000 2.416 270 I HA 0.247 4.430 4.170 0.022 0.000 0.288 270 I C 1.249 176.788 176.117 -0.964 0.000 1.051 270 I CA -0.132 60.652 61.300 -0.861 0.000 1.375 270 I CB 0.956 38.343 38.000 -1.021 0.000 1.407 270 I HN 0.342 nan 8.210 nan 0.000 0.516 271 G N 3.970 112.406 108.800 -0.607 0.000 2.667 271 G HA2 0.239 4.213 3.960 0.022 0.000 0.310 271 G HA3 0.239 4.213 3.960 0.022 0.000 0.310 271 G C 0.812 175.639 174.900 -0.121 0.000 1.259 271 G CA -0.222 44.634 45.100 -0.406 0.000 1.019 271 G HN 0.598 nan 8.290 nan 0.000 0.496 272 H N -0.073 119.142 119.070 0.243 0.000 2.290 272 H HA -0.120 4.449 4.556 0.021 0.000 0.298 272 H C 2.211 177.668 175.328 0.215 0.000 1.087 272 H CA 2.163 58.400 56.048 0.316 0.000 1.291 272 H CB 0.345 30.279 29.762 0.285 0.000 1.369 272 H HN 0.632 nan 8.280 nan 0.000 0.492 273 K N -0.712 119.870 120.400 0.303 0.000 2.435 273 K HA 0.194 4.527 4.320 0.022 0.000 0.199 273 K C 0.469 177.195 176.600 0.209 0.000 1.153 273 K CA 0.049 56.478 56.287 0.237 0.000 0.974 273 K CB 0.766 33.382 32.500 0.194 0.000 0.997 273 K HN -0.061 nan 8.250 nan 0.000 0.547 274 I N 0.911 121.572 120.570 0.152 0.000 3.062 274 I HA 0.312 4.495 4.170 0.022 0.000 0.318 274 I C -0.394 175.708 176.117 -0.026 0.000 1.026 274 I CA -0.615 60.726 61.300 0.070 0.000 1.096 274 I CB 1.990 39.988 38.000 -0.005 0.000 1.348 274 I HN -0.005 nan 8.210 nan 0.000 0.543 275 S N 1.860 117.484 115.700 -0.126 0.000 2.570 275 S HA 0.592 5.075 4.470 0.022 0.000 0.286 275 S C -1.093 173.258 174.600 -0.414 0.000 1.143 275 S CA -0.527 57.455 58.200 -0.363 0.000 0.921 275 S CB 0.951 63.847 63.200 -0.506 0.000 1.108 275 S HN 0.342 nan 8.310 nan 0.000 0.456 276 I N 2.964 123.182 120.570 -0.588 0.000 2.474 276 I HA 0.557 4.740 4.170 0.022 0.000 0.294 276 I C -1.343 174.367 176.117 -0.679 0.000 1.005 276 I CA -0.670 60.362 61.300 -0.447 0.000 1.113 276 I CB 1.521 39.334 38.000 -0.310 0.000 1.289 276 I HN 0.492 nan 8.210 nan 0.000 0.436 277 F N 4.060 123.870 119.950 -0.234 0.000 2.460 277 F HA 0.413 4.954 4.527 0.023 0.000 0.341 277 F C 0.193 175.858 175.800 -0.226 0.000 1.130 277 F CA -0.560 57.313 58.000 -0.212 0.000 0.962 277 F CB 1.448 40.341 39.000 -0.178 0.000 1.171 277 F HN 0.454 nan 8.300 nan 0.000 0.436 278 E N 1.710 121.854 120.200 -0.093 0.000 2.392 278 E HA 0.878 5.242 4.350 0.022 0.000 0.269 278 E C -1.492 175.011 176.600 -0.161 0.000 0.924 278 E CA -1.559 54.749 56.400 -0.153 0.000 0.784 278 E CB 2.133 31.726 29.700 -0.179 0.000 1.292 278 E HN 0.519 nan 8.360 nan 0.000 0.447 279 A N 0.788 123.467 122.820 -0.235 0.000 2.304 279 A HA 0.424 4.757 4.320 0.022 0.000 0.301 279 A C 0.767 178.107 177.584 -0.406 0.000 1.132 279 A CA -0.442 51.389 52.037 -0.344 0.000 0.819 279 A CB 0.822 19.498 19.000 -0.540 0.000 1.094 279 A HN 0.778 nan 8.150 nan 0.000 0.492 280 V N -0.273 119.443 119.914 -0.331 0.000 3.647 280 V HA 0.148 4.281 4.120 0.022 0.000 0.279 280 V C 0.732 176.724 176.094 -0.170 0.000 1.314 280 V CA 0.783 62.955 62.300 -0.213 0.000 1.125 280 V CB -2.341 29.412 31.823 -0.116 0.000 0.907 280 V HN 0.931 nan 8.190 nan 0.000 0.434 281 H N 0.365 119.407 119.070 -0.046 0.000 2.581 281 H HA 0.744 5.313 4.556 0.022 0.000 0.369 281 H C 0.854 176.157 175.328 -0.042 0.000 1.351 281 H CA -0.095 55.927 56.048 -0.043 0.000 1.434 281 H CB -0.030 29.703 29.762 -0.049 0.000 1.558 281 H HN 0.226 nan 8.280 nan 0.000 0.608 282 G N -0.960 107.956 108.800 0.194 0.000 2.509 282 G HA2 0.250 4.223 3.960 0.022 0.000 0.269 282 G HA3 0.250 4.223 3.960 0.022 0.000 0.269 282 G C 0.296 175.278 174.900 0.136 0.000 1.416 282 G CA -0.346 44.816 45.100 0.104 0.000 1.052 282 G HN 0.654 nan 8.290 nan 0.000 0.542 283 S N -0.158 115.578 115.700 0.060 0.000 2.558 283 S HA 0.310 4.793 4.470 0.022 0.000 0.217 283 S C 1.512 176.124 174.600 0.020 0.000 0.975 283 S CA 0.669 58.895 58.200 0.044 0.000 0.912 283 S CB 0.073 63.285 63.200 0.021 0.000 0.776 283 S HN 1.800 nan 8.310 nan 0.000 0.526 284 A N 2.630 125.454 122.820 0.007 0.000 2.208 284 A HA -0.146 4.187 4.320 0.022 0.000 0.277 284 A C -0.496 177.076 177.584 -0.020 0.000 1.377 284 A CA 0.725 52.749 52.037 -0.023 0.000 0.758 284 A CB -1.353 17.609 19.000 -0.062 0.000 1.122 284 A HN 0.461 nan 8.150 nan 0.000 0.350 285 P HA -0.179 nan 4.420 nan 0.000 0.220 285 P C 0.856 178.148 177.300 -0.013 0.000 1.148 285 P CA 1.535 64.629 63.100 -0.009 0.000 0.803 285 P CB -0.045 31.652 31.700 -0.005 0.000 0.782 286 D N -0.939 119.451 120.400 -0.017 0.000 2.347 286 D HA -0.030 4.623 4.640 0.022 0.000 0.213 286 D C 1.511 177.798 176.300 -0.022 0.000 0.985 286 D CA 0.204 54.194 54.000 -0.017 0.000 0.879 286 D CB -0.404 40.386 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 -0.029 0.000 4.082 287 I HA 0.230 4.413 4.170 0.022 0.000 0.337 287 I C 0.292 176.389 176.117 -0.033 0.000 1.352 287 I CA -0.514 60.765 61.300 -0.036 0.000 1.097 287 I CB 0.295 38.264 38.000 -0.052 0.000 1.048 287 I HN -0.068 nan 8.210 nan 0.000 0.393 288 A N -0.048 122.757 122.820 -0.026 0.000 2.454 288 A HA 0.531 4.864 4.320 0.022 0.000 0.260 288 A C 1.495 179.068 177.584 -0.017 0.000 1.106 288 A CA 0.560 52.584 52.037 -0.021 0.000 0.780 288 A CB -0.444 18.547 19.000 -0.014 0.000 1.044 288 A HN 0.791 nan 8.150 nan 0.000 0.498 289 G N 1.760 110.549 108.800 -0.017 0.000 2.317 289 G HA2 -0.315 3.659 3.960 0.022 0.000 0.227 289 G HA3 -0.315 3.659 3.960 0.022 0.000 0.227 289 G C 0.836 175.727 174.900 -0.014 0.000 1.042 289 G CA 0.664 45.755 45.100 -0.014 0.000 0.623 289 G HN 0.741 nan 8.290 nan 0.000 0.509 290 Q N 0.200 119.990 119.800 -0.017 0.000 2.482 290 Q HA 0.316 4.669 4.340 0.022 0.000 0.209 290 Q C 0.946 176.936 176.000 -0.016 0.000 0.961 290 Q CA 0.608 56.402 55.803 -0.015 0.000 0.945 290 Q CB 0.189 28.917 28.738 -0.017 0.000 1.012 290 Q HN 0.528 nan 8.270 nan 0.000 0.515 291 D N -0.297 120.091 120.400 -0.020 0.000 2.873 291 D HA -0.164 4.489 4.640 0.022 0.000 0.228 291 D C -0.116 176.168 176.300 -0.027 0.000 1.122 291 D CA 0.855 54.844 54.000 -0.018 0.000 0.758 291 D CB -0.716 40.081 40.800 -0.006 0.000 1.094 291 D HN 0.347 nan 8.370 nan 0.000 0.434 292 K N -0.864 119.509 120.400 -0.044 0.000 2.373 292 K HA 0.452 4.785 4.320 0.022 0.000 0.200 292 K C 1.111 177.650 176.600 -0.101 0.000 1.054 292 K CA 0.249 56.499 56.287 -0.062 0.000 1.065 292 K CB 0.787 33.254 32.500 -0.056 0.000 0.886 292 K HN 0.242 nan 8.250 nan 0.000 0.546 293 A N 2.310 125.068 122.820 -0.103 0.000 2.504 293 A HA -0.005 4.328 4.320 0.022 0.000 0.242 293 A C 0.089 177.555 177.584 -0.197 0.000 1.100 293 A CA 0.276 52.224 52.037 -0.147 0.000 0.786 293 A CB 0.008 18.939 19.000 -0.115 0.000 1.050 293 A HN 0.251 nan 8.150 nan 0.000 0.512 294 N N 0.093 118.641 118.700 -0.254 0.000 2.623 294 N HA 0.316 5.069 4.740 0.022 0.000 0.256 294 N C -2.046 173.326 175.510 -0.230 0.000 1.045 294 N CA -2.126 50.731 53.050 -0.321 0.000 0.863 294 N CB 1.401 39.666 38.487 -0.370 0.000 1.182 294 N HN 0.194 nan 8.380 nan 0.000 0.523 295 P HA -0.133 nan 4.420 nan 0.000 0.220 295 P C 0.932 178.250 177.300 0.029 0.000 1.144 295 P CA 1.077 64.174 63.100 -0.006 0.000 0.800 295 P CB 0.224 31.974 31.700 0.084 0.000 0.772 296 T N 0.357 114.883 114.554 -0.047 0.000 2.653 296 T HA -0.232 4.132 4.350 0.022 0.000 0.268 296 T C 2.008 176.743 174.700 0.059 0.000 1.035 296 T CA 2.068 64.190 62.100 0.036 0.000 1.154 296 T CB -0.872 67.969 68.868 -0.045 0.000 0.862 296 T HN 0.171 nan 8.240 nan 0.000 0.441 297 A N 1.464 124.318 122.820 0.057 0.000 1.841 297 A HA -0.076 4.257 4.320 0.022 0.000 0.216 297 A C 2.281 179.901 177.584 0.061 0.000 1.199 297 A CA 1.748 53.843 52.037 0.098 0.000 0.621 297 A CB -1.071 18.087 19.000 0.263 0.000 0.835 297 A HN 0.399 nan 8.150 nan 0.000 0.445 298 L N -1.020 120.247 121.223 0.072 0.000 2.042 298 L HA -0.125 4.228 4.340 0.022 0.000 0.210 298 L C 2.207 179.087 176.870 0.015 0.000 1.076 298 L CA 1.680 56.520 54.840 0.000 0.000 0.749 298 L CB -0.763 41.293 42.059 -0.004 0.000 0.893 298 L HN 0.300 nan 8.230 nan 0.000 0.432 299 L N -0.775 120.488 121.223 0.067 0.000 2.042 299 L HA -0.222 4.131 4.340 0.022 0.000 0.210 299 L C 2.423 179.364 176.870 0.119 0.000 1.076 299 L CA 1.824 56.733 54.840 0.114 0.000 0.749 299 L CB -0.868 41.289 42.059 0.164 0.000 0.893 299 L HN 0.296 nan 8.230 nan 0.000 0.432 300 L N -1.796 119.484 121.223 0.095 0.000 2.156 300 L HA -0.150 4.203 4.340 0.022 0.000 0.208 300 L C 2.337 179.252 176.870 0.075 0.000 1.095 300 L CA 0.873 55.767 54.840 0.090 0.000 0.770 300 L CB -0.491 41.616 42.059 0.080 0.000 0.914 300 L HN 0.172 nan 8.230 nan 0.000 0.439 301 S N -0.573 115.160 115.700 0.054 0.000 2.402 301 S HA -0.138 4.345 4.470 0.022 0.000 0.229 301 S C 2.183 176.783 174.600 0.001 0.000 1.021 301 S CA 1.322 59.558 58.200 0.059 0.000 0.974 301 S CB -0.116 63.104 63.200 0.033 0.000 0.800 301 S HN 0.405 nan 8.310 nan 0.000 0.484 302 S N 1.667 117.376 115.700 0.016 0.000 2.356 302 S HA -0.085 4.399 4.470 0.022 0.000 0.223 302 S C 2.077 176.741 174.600 0.106 0.000 1.032 302 S CA 1.231 59.473 58.200 0.069 0.000 1.005 302 S CB -0.620 62.706 63.200 0.210 0.000 0.867 302 S HN 0.358 nan 8.310 nan 0.000 0.449 303 V N 2.777 122.760 119.914 0.114 0.000 2.233 303 V HA -0.271 3.862 4.120 0.022 0.000 0.247 303 V C 2.390 178.481 176.094 -0.005 0.000 1.050 303 V CA 2.037 64.378 62.300 0.069 0.000 1.010 303 V CB -0.855 31.016 31.823 0.079 0.000 0.637 303 V HN 0.455 nan 8.190 nan 0.000 0.444 304 M N -1.115 118.488 119.600 0.005 0.000 2.116 304 M HA -0.351 4.143 4.480 0.022 0.000 0.255 304 M C 2.309 178.441 176.300 -0.280 0.000 1.075 304 M CA 2.562 57.872 55.300 0.016 0.000 1.087 304 M CB -0.529 32.177 32.600 0.176 0.000 1.340 304 M HN 0.417 nan 8.290 nan 0.000 0.402 305 M N 0.259 119.428 119.600 -0.718 0.000 2.077 305 M HA -0.218 4.275 4.480 0.022 0.000 0.261 305 M C 1.943 177.962 176.300 -0.467 0.000 1.070 305 M CA 1.634 56.197 55.300 -1.229 0.000 1.125 305 M CB -0.077 31.907 32.600 -1.027 0.000 1.339 305 M HN 0.154 nan 8.290 nan 0.000 0.409 306 L N 1.626 122.720 121.223 -0.216 0.000 1.976 306 L HA -0.335 4.018 4.340 0.022 0.000 0.223 306 L C 2.241 179.045 176.870 -0.109 0.000 1.081 306 L CA 2.026 56.790 54.840 -0.126 0.000 0.784 306 L CB -1.884 40.144 42.059 -0.052 0.000 0.896 306 L HN 0.445 nan 8.230 nan 0.000 0.438 307 N N -1.386 117.281 118.700 -0.054 0.000 2.061 307 N HA -0.279 4.474 4.740 0.022 0.000 0.193 307 N C 1.940 177.466 175.510 0.026 0.000 1.030 307 N CA 1.655 54.702 53.050 -0.005 0.000 0.856 307 N CB -0.565 37.938 38.487 0.027 0.000 1.023 307 N HN 0.579 nan 8.380 nan 0.000 0.424 308 H N 0.554 119.596 119.070 -0.046 0.000 2.457 308 H HA -0.006 4.564 4.556 0.022 0.000 0.297 308 H C 1.760 177.079 175.328 -0.015 0.000 1.092 308 H CA 1.074 57.149 56.048 0.045 0.000 1.309 308 H CB 0.154 30.020 29.762 0.174 0.000 1.382 308 H HN 0.236 nan 8.280 nan 0.000 0.535 309 M N -1.220 118.244 119.600 -0.228 0.000 2.476 309 M HA 0.058 4.551 4.480 0.022 0.000 0.262 309 M C 1.679 177.938 176.300 -0.067 0.000 1.111 309 M CA 1.018 56.138 55.300 -0.300 0.000 1.127 309 M CB 0.883 33.168 32.600 -0.524 0.000 1.376 309 M HN 0.524 nan 8.290 nan 0.000 0.465 310 G N 0.272 109.030 108.800 -0.069 0.000 2.211 310 G HA2 -0.183 3.790 3.960 0.022 0.000 0.201 310 G HA3 -0.183 3.790 3.960 0.022 0.000 0.201 310 G C 0.317 175.210 174.900 -0.011 0.000 0.997 310 G CA -0.508 44.581 45.100 -0.018 0.000 0.652 310 G HN 0.341 nan 8.290 nan 0.000 0.500 311 L N 2.901 124.099 121.223 -0.042 0.000 2.912 311 L HA 0.155 4.508 4.340 0.022 0.000 0.246 311 L C 2.268 179.164 176.870 0.043 0.000 1.371 311 L CA 0.385 55.233 54.840 0.013 0.000 1.196 311 L CB -1.037 40.986 42.059 -0.061 0.000 1.596 311 L HN 0.204 nan 8.230 nan 0.000 0.429 312 T N -0.195 114.371 114.554 0.021 0.000 2.564 312 T HA -0.276 4.087 4.350 0.022 0.000 0.264 312 T C 1.744 176.446 174.700 0.004 0.000 1.100 312 T CA 2.193 64.298 62.100 0.007 0.000 1.171 312 T CB -0.234 68.633 68.868 -0.002 0.000 0.863 312 T HN 0.550 nan 8.240 nan 0.000 0.430 313 N N 0.841 119.538 118.700 -0.006 0.000 2.091 313 N HA -0.158 4.595 4.740 0.022 0.000 0.193 313 N C 1.743 177.177 175.510 -0.128 0.000 1.021 313 N CA 1.781 54.784 53.050 -0.078 0.000 0.862 313 N CB -0.680 37.733 38.487 -0.123 0.000 1.018 313 N HN 0.602 nan 8.380 nan 0.000 0.429 314 H N 0.701 119.724 119.070 -0.079 0.000 2.357 314 H HA 0.134 4.704 4.556 0.022 0.000 0.301 314 H C 2.146 177.403 175.328 -0.120 0.000 1.082 314 H CA 1.537 57.512 56.048 -0.122 0.000 1.342 314 H CB -0.222 29.432 29.762 -0.180 0.000 1.389 314 H HN 0.297 nan 8.280 nan 0.000 0.511 315 A N 1.051 123.889 122.820 0.030 0.000 1.851 315 A HA -0.227 4.106 4.320 0.022 0.000 0.216 315 A C 1.839 179.426 177.584 0.005 0.000 1.195 315 A CA 2.090 54.131 52.037 0.007 0.000 0.622 315 A CB -0.560 18.442 19.000 0.005 0.000 0.831 315 A HN 0.361 nan 8.150 nan 0.000 0.444 316 D N -0.775 119.622 120.400 -0.005 0.000 2.158 316 D HA -0.207 4.446 4.640 0.022 0.000 0.197 316 D C 2.006 178.297 176.300 -0.016 0.000 0.995 316 D CA 1.563 55.558 54.000 -0.009 0.000 0.846 316 D CB -0.478 40.310 40.800 -0.019 0.000 0.941 316 D HN 0.736 nan 8.370 nan 0.000 0.456 317 Q N 0.283 120.060 119.800 -0.038 0.000 2.020 317 Q HA -0.134 4.219 4.340 0.022 0.000 0.202 317 Q C 2.211 178.198 176.000 -0.021 0.000 0.982 317 Q CA 1.189 56.963 55.803 -0.048 0.000 0.838 317 Q CB -0.121 28.560 28.738 -0.095 0.000 0.899 317 Q HN 0.308 nan 8.270 nan 0.000 0.423 318 I N 0.334 120.898 120.570 -0.009 0.000 2.676 318 I HA -0.193 3.991 4.170 0.022 0.000 0.259 318 I C 2.531 178.675 176.117 0.045 0.000 1.194 318 I CA 0.775 62.087 61.300 0.021 0.000 1.473 318 I CB -0.248 37.770 38.000 0.030 0.000 1.096 318 I HN 0.409 nan 8.210 nan 0.000 0.443 319 Q N 1.225 121.048 119.800 0.038 0.000 2.252 319 Q HA -0.116 4.237 4.340 0.022 0.000 0.195 319 Q C 1.949 177.971 176.000 0.037 0.000 0.974 319 Q CA 0.833 56.665 55.803 0.049 0.000 0.846 319 Q CB 0.012 28.781 28.738 0.052 0.000 0.943 319 Q HN 0.285 nan 8.270 nan 0.000 0.516 320 N N 0.523 119.237 118.700 0.023 0.000 2.036 320 N HA -0.143 4.610 4.740 0.022 0.000 0.195 320 N C 0.588 176.106 175.510 0.013 0.000 1.037 320 N CA 1.676 54.736 53.050 0.017 0.000 0.855 320 N CB -0.177 38.314 38.487 0.006 0.000 1.033 320 N HN 0.378 nan 8.380 nan 0.000 0.423 321 A N -0.654 122.168 122.820 0.003 0.000 2.710 321 A HA 0.588 4.921 4.320 0.022 0.000 0.253 321 A C 0.576 178.160 177.584 -0.000 0.000 1.658 321 A CA 0.085 52.121 52.037 -0.003 0.000 0.851 321 A CB -0.380 18.611 19.000 -0.014 0.000 1.658 321 A HN 0.661 nan 8.150 nan 0.000 0.585 322 V N -2.954 116.950 119.914 -0.016 0.000 2.994 322 V HA -0.404 3.729 4.120 0.022 0.000 0.287 322 V C 1.631 177.713 176.094 -0.020 0.000 2.464 322 V CA 1.795 64.076 62.300 -0.031 0.000 2.170 322 V CB -2.482 29.335 31.823 -0.011 0.000 1.557 322 V HN 2.024 nan 8.190 nan 0.000 0.488 323 L N -2.957 118.246 121.223 -0.034 0.000 2.403 323 L HA -0.383 3.970 4.340 0.022 0.000 0.237 323 L C 2.242 179.163 176.870 0.086 0.000 1.138 323 L CA 2.953 57.813 54.840 0.033 0.000 0.841 323 L CB -2.038 40.124 42.059 0.172 0.000 0.979 323 L HN 0.910 nan 8.230 nan 0.000 0.435 324 S N -1.487 114.263 115.700 0.084 0.000 2.387 324 S HA -0.235 4.248 4.470 0.022 0.000 0.230 324 S C 1.934 176.574 174.600 0.066 0.000 1.035 324 S CA 2.129 60.380 58.200 0.084 0.000 1.014 324 S CB -0.380 62.862 63.200 0.069 0.000 0.836 324 S HN 0.706 nan 8.310 nan 0.000 0.466 325 T N 0.688 115.263 114.554 0.035 0.000 3.009 325 T HA 0.120 4.483 4.350 0.022 0.000 0.258 325 T C 1.659 176.363 174.700 0.006 0.000 1.063 325 T CA 0.842 62.955 62.100 0.021 0.000 1.139 325 T CB -0.204 68.668 68.868 0.006 0.000 0.890 325 T HN 0.510 nan 8.240 nan 0.000 0.471 326 I N 0.917 121.467 120.570 -0.035 0.000 2.830 326 I HA 0.308 4.491 4.170 0.022 0.000 0.263 326 I C 1.800 177.910 176.117 -0.011 0.000 1.230 326 I CA 0.989 62.235 61.300 -0.091 0.000 1.480 326 I CB -0.349 37.489 38.000 -0.270 0.000 1.095 326 I HN 0.090 nan 8.210 nan 0.000 0.455 327 A N 0.415 123.291 122.820 0.093 0.000 2.281 327 A HA 0.340 4.673 4.320 0.022 0.000 0.231 327 A C 0.685 178.348 177.584 0.133 0.000 1.317 327 A CA 0.137 52.292 52.037 0.198 0.000 0.959 327 A CB -0.970 18.166 19.000 0.227 0.000 0.900 327 A HN 0.409 nan 8.150 nan 0.000 0.497 328 S N 0.090 115.842 115.700 0.087 0.000 2.733 328 S HA 0.629 5.112 4.470 0.022 0.000 0.307 328 S C -0.092 174.542 174.600 0.055 0.000 1.127 328 S CA 0.009 58.252 58.200 0.072 0.000 1.097 328 S CB 1.158 64.391 63.200 0.055 0.000 1.003 328 S HN 1.570 nan 8.310 nan 0.000 0.477 329 G N 4.724 113.562 108.800 0.063 0.000 3.306 329 G HA2 0.020 3.993 3.960 0.022 0.000 0.672 329 G HA3 0.020 3.993 3.960 0.022 0.000 0.672 329 G C -2.861 172.080 174.900 0.068 0.000 1.212 329 G CA -1.011 44.121 45.100 0.053 0.000 1.150 329 G HN 0.402 nan 8.290 nan 0.000 0.509 330 P HA -0.042 nan 4.420 nan 0.000 0.228 330 P C 1.824 179.162 177.300 0.064 0.000 1.151 330 P CA 1.346 64.488 63.100 0.070 0.000 0.770 330 P CB 0.312 32.047 31.700 0.060 0.000 0.786 331 E N -0.628 119.604 120.200 0.054 0.000 2.106 331 E HA -0.123 4.240 4.350 0.022 0.000 0.192 331 E C 0.756 177.396 176.600 0.067 0.000 0.984 331 E CA 0.954 57.383 56.400 0.049 0.000 0.806 331 E CB -0.785 28.936 29.700 0.035 0.000 0.750 331 E HN 0.265 nan 8.360 nan 0.000 0.458 332 N N 1.071 119.819 118.700 0.080 0.000 2.295 332 N HA 0.068 4.821 4.740 0.022 0.000 0.273 332 N C 0.379 176.008 175.510 0.198 0.000 1.318 332 N CA -0.061 53.069 53.050 0.133 0.000 0.935 332 N CB -0.031 38.507 38.487 0.086 0.000 1.061 332 N HN 0.046 nan 8.380 nan 0.000 0.462 333 R N -1.614 119.086 120.500 0.333 0.000 3.672 333 R HA -0.137 4.216 4.340 0.022 0.000 0.560 333 R C -0.611 175.727 176.300 0.063 0.000 0.241 333 R CA 0.751 56.974 56.100 0.206 0.000 1.736 333 R CB -1.943 28.421 30.300 0.106 0.000 0.986 333 R HN 0.663 nan 8.270 nan 0.000 0.574 334 T N -1.120 113.368 114.554 -0.109 0.000 2.858 334 T HA 0.471 4.834 4.350 0.022 0.000 0.285 334 T C 1.425 176.068 174.700 -0.096 0.000 1.052 334 T CA -0.282 61.735 62.100 -0.138 0.000 1.009 334 T CB 1.688 70.388 68.868 -0.279 0.000 1.241 334 T HN 0.663 nan 8.240 nan 0.000 0.542 335 G N 1.025 109.774 108.800 -0.084 0.000 2.450 335 G HA2 -0.228 3.746 3.960 0.022 0.000 0.220 335 G HA3 -0.228 3.746 3.960 0.022 0.000 0.220 335 G C 1.127 175.990 174.900 -0.062 0.000 1.130 335 G CA 1.127 46.194 45.100 -0.055 0.000 0.760 335 G HN 0.898 nan 8.290 nan 0.000 0.557 336 D N 0.374 120.705 120.400 -0.115 0.000 2.350 336 D HA -0.068 4.585 4.640 0.022 0.000 0.216 336 D C 1.637 177.841 176.300 -0.160 0.000 0.968 336 D CA 0.439 54.360 54.000 -0.132 0.000 0.894 336 D CB -0.184 40.502 40.800 -0.190 0.000 0.909 336 D HN 0.399 nan 8.370 nan 0.000 0.520 337 L N -0.533 120.593 121.223 -0.162 0.000 3.218 337 L HA 0.455 4.808 4.340 0.022 0.000 0.279 337 L C 1.096 178.038 176.870 0.120 0.000 1.287 337 L CA -0.010 54.745 54.840 -0.141 0.000 1.024 337 L CB 0.505 42.351 42.059 -0.356 0.000 1.409 337 L HN 0.042 nan 8.230 nan 0.000 0.580 338 A N -0.531 122.348 122.820 0.098 0.000 4.109 338 A HA -0.204 4.129 4.320 0.022 0.000 0.250 338 A C 1.283 178.901 177.584 0.057 0.000 0.772 338 A CA 0.900 52.992 52.037 0.091 0.000 1.320 338 A CB -2.169 16.907 19.000 0.127 0.000 1.076 338 A HN 0.563 nan 8.150 nan 0.000 0.723 339 G N -1.310 107.520 108.800 0.049 0.000 2.794 339 G HA2 0.379 4.352 3.960 0.022 0.000 0.249 339 G HA3 0.379 4.352 3.960 0.022 0.000 0.249 339 G C 0.988 175.907 174.900 0.030 0.000 1.236 339 G CA 1.308 46.435 45.100 0.046 0.000 0.880 339 G HN 1.723 nan 8.290 nan 0.000 0.586 340 T N -3.044 111.533 114.554 0.040 0.000 2.975 340 T HA 0.568 4.931 4.350 0.022 0.000 0.257 340 T C 1.054 175.775 174.700 0.035 0.000 1.003 340 T CA 0.667 62.786 62.100 0.030 0.000 0.932 340 T CB 0.202 69.088 68.868 0.031 0.000 1.087 340 T HN 0.934 nan 8.240 nan 0.000 0.512 341 A N 1.840 124.695 122.820 0.057 0.000 2.366 341 A HA 0.593 4.926 4.320 0.022 0.000 0.249 341 A C 0.674 178.291 177.584 0.056 0.000 1.084 341 A CA -0.110 51.974 52.037 0.079 0.000 0.794 341 A CB 0.237 19.327 19.000 0.151 0.000 1.034 341 A HN 0.398 nan 8.150 nan 0.000 0.491 342 T N -0.643 113.948 114.554 0.062 0.000 2.881 342 T HA 0.315 4.678 4.350 0.022 0.000 0.278 342 T C 1.459 176.200 174.700 0.067 0.000 0.982 342 T CA 0.378 62.502 62.100 0.039 0.000 0.989 342 T CB 0.672 69.559 68.868 0.032 0.000 1.058 342 T HN 0.566 nan 8.240 nan 0.000 0.529 343 T N 2.017 116.589 114.554 0.029 0.000 2.720 343 T HA -0.095 4.268 4.350 0.022 0.000 0.268 343 T C 2.237 177.001 174.700 0.106 0.000 1.037 343 T CA 1.972 64.101 62.100 0.048 0.000 1.144 343 T CB -0.523 68.349 68.868 0.006 0.000 0.864 343 T HN 0.617 nan 8.240 nan 0.000 0.444 344 S N 1.628 117.370 115.700 0.070 0.000 2.351 344 S HA -0.150 4.333 4.470 0.022 0.000 0.220 344 S C 2.518 177.167 174.600 0.081 0.000 1.035 344 S CA 1.719 59.958 58.200 0.064 0.000 1.031 344 S CB -0.544 62.680 63.200 0.039 0.000 0.928 344 S HN 0.774 nan 8.310 nan 0.000 0.433 345 S N 0.853 116.604 115.700 0.085 0.000 2.423 345 S HA -0.032 4.451 4.470 0.022 0.000 0.231 345 S C 1.639 176.299 174.600 0.101 0.000 1.014 345 S CA 0.679 58.925 58.200 0.076 0.000 0.965 345 S CB -0.671 62.569 63.200 0.067 0.000 0.785 345 S HN 0.430 nan 8.310 nan 0.000 0.495 346 F N 3.693 123.647 119.950 0.006 0.000 2.146 346 F HA -0.083 4.457 4.527 0.022 0.000 0.298 346 F C 2.524 178.335 175.800 0.018 0.000 1.096 346 F CA 1.854 59.859 58.000 0.008 0.000 1.275 346 F CB -0.838 38.162 39.000 0.001 0.000 1.008 346 F HN 0.315 nan 8.300 nan 0.000 0.480 347 T N -0.389 114.250 114.554 0.142 0.000 2.777 347 T HA -0.196 4.167 4.350 0.022 0.000 0.266 347 T C 1.688 176.385 174.700 -0.006 0.000 1.040 347 T CA 1.451 63.593 62.100 0.071 0.000 1.141 347 T CB -0.669 68.265 68.868 0.110 0.000 0.868 347 T HN 0.523 nan 8.240 nan 0.000 0.444 348 E N 2.431 122.631 120.200 -0.000 0.000 2.072 348 E HA 0.055 4.418 4.350 0.022 0.000 0.190 348 E C 2.576 179.144 176.600 -0.053 0.000 0.982 348 E CA 0.923 57.315 56.400 -0.013 0.000 0.803 348 E CB -0.515 29.187 29.700 0.003 0.000 0.755 348 E HN 0.551 nan 8.360 nan 0.000 0.453 349 A N 1.711 124.481 122.820 -0.083 0.000 2.024 349 A HA -0.102 4.231 4.320 0.022 0.000 0.220 349 A C 2.480 179.947 177.584 -0.193 0.000 1.164 349 A CA 1.212 53.174 52.037 -0.125 0.000 0.643 349 A CB -0.655 18.265 19.000 -0.132 0.000 0.806 349 A HN 0.170 nan 8.150 nan 0.000 0.451 350 V N 0.162 119.919 119.914 -0.262 0.000 2.255 350 V HA -0.197 3.936 4.120 0.022 0.000 0.243 350 V C 2.364 178.392 176.094 -0.111 0.000 1.038 350 V CA 1.780 63.928 62.300 -0.253 0.000 1.008 350 V CB -0.486 31.160 31.823 -0.294 0.000 0.645 350 V HN 0.588 nan 8.190 nan 0.000 0.449 351 I N 0.005 120.538 120.570 -0.062 0.000 2.399 351 I HA -0.269 3.914 4.170 0.022 0.000 0.254 351 I C 2.531 178.633 176.117 -0.025 0.000 1.146 351 I CA 1.287 62.575 61.300 -0.019 0.000 1.412 351 I CB -0.565 37.439 38.000 0.007 0.000 1.076 351 I HN 0.365 nan 8.210 nan 0.000 0.432 352 K N 1.449 121.826 120.400 -0.039 0.000 2.009 352 K HA -0.167 4.166 4.320 0.022 0.000 0.210 352 K C 1.734 178.315 176.600 -0.032 0.000 1.049 352 K CA 1.294 57.562 56.287 -0.032 0.000 0.929 352 K CB -0.517 31.961 32.500 -0.037 0.000 0.714 352 K HN 0.471 nan 8.250 nan 0.000 0.440 353 R N 1.452 121.926 120.500 -0.043 0.000 2.335 353 R HA 0.125 4.478 4.340 0.022 0.000 0.223 353 R C 1.036 177.317 176.300 -0.031 0.000 0.940 353 R CA -0.173 55.905 56.100 -0.036 0.000 1.086 353 R CB -0.817 29.457 30.300 -0.042 0.000 1.073 353 R HN 0.052 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 4.353 4.340 0.022 0.000 0.249 354 L CA 0.000 54.829 54.840 -0.019 0.000 0.813 354 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 354 L HN 0.000 nan 8.230 nan 0.000 0.502