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 3i0z_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXLHYTKEDL LELGAEITTR EIYQQPDVWR EAFEFYQAKR EEIAAFLQEI DATA SEQUENCE ADKHDYIKVI LTGAGTSAYV GDTLLPYFKE VYDERKWNFN AIATTDIVAN DATA SEQUENCE PATYLKKDVA TVLVSFARSG NSPESLATVD LAKSLVDELY QVTITCAADG DATA SEQUENCE KLALQAHGDD RNLLLLQPAV SNDAGFAXTS SFTSXXLTTL LVFDPTEFAV DATA SEQUENCE KSERFEVVSS LARKVLDKAE DVKELVDLDF NRVIYLGAGP FFGLAHEAQL DATA SEQUENCE KILELTAGQV ATXYESPVGF RHGPKSLIND NTVVLVFGTT TDYTRKYDLD DATA SEQUENCE LVREVAGDQI ARRVVLLSDQ AFGLENVKEV ALGCGGVLND IYRVFPYIVY DATA SEQUENCE AQLFALLTSL KVENKPDTPS PTGTVNRVVQ GVIIHEYQ 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 0 G C 0.000 174.790 174.900 -0.184 0.000 0.946 0 G CA 0.000 45.000 45.100 -0.167 0.000 0.502 3 H N -0.503 118.389 119.070 -0.297 0.000 2.502 3 H HA 0.078 4.634 4.556 -0.001 0.000 0.283 3 H C 0.006 175.241 175.328 -0.155 0.000 1.015 3 H CA 0.214 56.122 56.048 -0.234 0.000 1.298 3 H CB -0.681 28.914 29.762 -0.278 0.000 1.411 3 H HN 0.265 nan 8.280 nan 0.000 0.556 4 Y N 3.601 123.622 120.300 -0.465 0.000 2.810 4 Y HA 0.004 4.554 4.550 -0.001 0.000 0.332 4 Y C 1.535 177.332 175.900 -0.172 0.000 1.243 4 Y CA 0.464 58.353 58.100 -0.351 0.000 1.537 4 Y CB 0.150 38.397 38.460 -0.354 0.000 1.265 4 Y HN 0.210 nan 8.280 nan 0.000 0.572 5 T N -0.526 114.063 114.554 0.057 0.000 2.847 5 T HA 0.202 4.551 4.350 -0.001 0.000 0.279 5 T C 1.249 175.941 174.700 -0.012 0.000 0.984 5 T CA -0.845 61.262 62.100 0.012 0.000 0.988 5 T CB 1.219 70.095 68.868 0.013 0.000 1.040 5 T HN 0.737 nan 8.240 nan 0.000 0.528 6 K N 0.167 120.548 120.400 -0.031 0.000 2.097 6 K HA -0.136 4.184 4.320 -0.001 0.000 0.206 6 K C 2.251 178.826 176.600 -0.041 0.000 1.049 6 K CA 1.440 57.699 56.287 -0.047 0.000 0.933 6 K CB -0.206 32.269 32.500 -0.042 0.000 0.717 6 K HN 0.583 nan 8.250 nan 0.000 0.442 7 E N 0.787 120.973 120.200 -0.023 0.000 2.107 7 E HA -0.137 4.212 4.350 -0.001 0.000 0.191 7 E C 1.546 178.135 176.600 -0.018 0.000 0.982 7 E CA 1.378 57.767 56.400 -0.018 0.000 0.809 7 E CB -0.446 29.250 29.700 -0.007 0.000 0.756 7 E HN 0.512 nan 8.360 nan 0.000 0.459 8 D N 0.575 120.973 120.400 -0.004 0.000 2.092 8 D HA -0.104 4.535 4.640 -0.001 0.000 0.193 8 D C 2.102 178.354 176.300 -0.081 0.000 0.994 8 D CA 1.051 55.056 54.000 0.008 0.000 0.828 8 D CB -0.375 40.489 40.800 0.106 0.000 0.963 8 D HN 0.257 nan 8.370 nan 0.000 0.450 9 L N 0.297 121.439 121.223 -0.136 0.000 2.083 9 L HA -0.134 4.205 4.340 -0.001 0.000 0.209 9 L C 2.635 179.427 176.870 -0.131 0.000 1.083 9 L CA 0.523 55.236 54.840 -0.211 0.000 0.752 9 L CB -0.364 41.571 42.059 -0.207 0.000 0.899 9 L HN 0.041 nan 8.230 nan 0.000 0.433 10 L N -0.387 120.786 121.223 -0.083 0.000 2.042 10 L HA -0.251 4.088 4.340 -0.001 0.000 0.210 10 L C 2.883 179.722 176.870 -0.052 0.000 1.076 10 L CA 1.599 56.405 54.840 -0.057 0.000 0.749 10 L CB -0.551 41.485 42.059 -0.039 0.000 0.893 10 L HN 0.210 nan 8.230 nan 0.000 0.432 11 E N 0.273 120.444 120.200 -0.048 0.000 2.153 11 E HA -0.143 4.207 4.350 -0.001 0.000 0.194 11 E C 1.982 178.555 176.600 -0.046 0.000 0.988 11 E CA 0.823 57.202 56.400 -0.035 0.000 0.811 11 E CB -0.223 29.466 29.700 -0.019 0.000 0.746 11 E HN 0.541 nan 8.360 nan 0.000 0.466 12 L N -0.874 120.303 121.223 -0.076 0.000 2.591 12 L HA 0.307 4.647 4.340 -0.001 0.000 0.228 12 L C 1.771 178.587 176.870 -0.091 0.000 1.133 12 L CA 0.497 55.281 54.840 -0.093 0.000 0.880 12 L CB -0.002 41.960 42.059 -0.162 0.000 1.033 12 L HN 0.514 nan 8.230 nan 0.000 0.450 13 G N 0.500 109.254 108.800 -0.077 0.000 2.198 13 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.257 13 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.257 13 G C 0.515 175.372 174.900 -0.071 0.000 1.042 13 G CA 0.344 45.407 45.100 -0.062 0.000 0.791 13 G HN 0.485 nan 8.290 nan 0.000 0.502 14 A N -1.115 121.646 122.820 -0.099 0.000 2.551 14 A HA 0.569 4.888 4.320 -0.001 0.000 0.252 14 A C 1.557 179.086 177.584 -0.092 0.000 1.199 14 A CA 1.254 53.227 52.037 -0.106 0.000 0.972 14 A CB 0.090 18.983 19.000 -0.178 0.000 1.153 14 A HN 0.374 nan 8.150 nan 0.000 0.559 15 E N 0.882 121.034 120.200 -0.080 0.000 2.106 15 E HA -0.140 4.210 4.350 -0.001 0.000 0.192 15 E C 1.547 178.126 176.600 -0.035 0.000 0.984 15 E CA 1.294 57.652 56.400 -0.069 0.000 0.806 15 E CB -0.099 29.567 29.700 -0.057 0.000 0.750 15 E HN 0.715 nan 8.360 nan 0.000 0.458 16 I N 0.437 120.998 120.570 -0.015 0.000 2.193 16 I HA -0.219 3.951 4.170 -0.001 0.000 0.240 16 I C 2.476 178.610 176.117 0.029 0.000 1.084 16 I CA 1.454 62.760 61.300 0.010 0.000 1.365 16 I CB -0.578 37.435 38.000 0.021 0.000 1.064 16 I HN 0.040 nan 8.210 nan 0.000 0.410 17 T N 0.138 114.712 114.554 0.033 0.000 2.746 17 T HA -0.158 4.191 4.350 -0.001 0.000 0.267 17 T C 1.913 176.658 174.700 0.076 0.000 1.039 17 T CA 2.006 64.141 62.100 0.059 0.000 1.142 17 T CB -0.454 68.447 68.868 0.055 0.000 0.866 17 T HN 0.356 nan 8.240 nan 0.000 0.444 18 T N 1.747 116.332 114.554 0.051 0.000 2.652 18 T HA -0.141 4.209 4.350 -0.001 0.000 0.267 18 T C 2.032 176.814 174.700 0.137 0.000 1.039 18 T CA 1.515 63.671 62.100 0.093 0.000 1.153 18 T CB -0.254 68.597 68.868 -0.028 0.000 0.863 18 T HN 0.368 nan 8.240 nan 0.000 0.428 19 R N 1.146 121.676 120.500 0.049 0.000 2.096 19 R HA -0.150 4.189 4.340 -0.001 0.000 0.240 19 R C 2.252 178.608 176.300 0.093 0.000 1.139 19 R CA 1.912 58.045 56.100 0.054 0.000 0.952 19 R CB -0.178 30.130 30.300 0.014 0.000 0.854 19 R HN 0.496 nan 8.270 nan 0.000 0.436 20 E N -0.061 120.188 120.200 0.081 0.000 2.150 20 E HA -0.146 4.204 4.350 -0.001 0.000 0.193 20 E C 2.017 178.664 176.600 0.079 0.000 0.985 20 E CA 1.245 57.689 56.400 0.074 0.000 0.814 20 E CB -0.031 29.713 29.700 0.074 0.000 0.752 20 E HN 0.448 nan 8.360 nan 0.000 0.466 21 I N -0.041 120.595 120.570 0.109 0.000 2.202 21 I HA -0.265 3.905 4.170 -0.001 0.000 0.242 21 I C 1.802 177.910 176.117 -0.015 0.000 1.091 21 I CA 1.136 62.477 61.300 0.069 0.000 1.368 21 I CB -0.143 37.913 38.000 0.093 0.000 1.058 21 I HN 0.103 nan 8.210 nan 0.000 0.410 22 Y N 1.176 121.456 120.300 -0.034 0.000 2.439 22 Y HA -0.218 4.332 4.550 -0.001 0.000 0.292 22 Y C 2.595 178.431 175.900 -0.107 0.000 1.130 22 Y CA 1.134 59.198 58.100 -0.060 0.000 1.254 22 Y CB -0.356 38.084 38.460 -0.033 0.000 1.000 22 Y HN 0.360 nan 8.280 nan 0.000 0.554 23 Q N -0.218 119.596 119.800 0.024 0.000 2.472 23 Q HA -0.141 4.199 4.340 -0.001 0.000 0.208 23 Q C 1.435 177.309 176.000 -0.210 0.000 0.958 23 Q CA 0.696 56.466 55.803 -0.054 0.000 0.932 23 Q CB -0.223 28.506 28.738 -0.015 0.000 1.007 23 Q HN 0.518 nan 8.270 nan 0.000 0.508 24 Q N 0.905 120.490 119.800 -0.358 0.000 2.030 24 Q HA -0.124 4.215 4.340 -0.001 0.000 0.204 24 Q C -0.594 174.651 176.000 -1.259 0.000 0.986 24 Q CA 1.983 57.306 55.803 -0.801 0.000 0.843 24 Q CB -0.807 27.457 28.738 -0.790 0.000 0.904 24 Q HN 0.429 nan 8.270 nan 0.000 0.420 25 P HA -0.175 nan 4.420 nan 0.000 0.216 25 P C 0.363 177.552 177.300 -0.185 0.000 1.150 25 P CA 1.434 64.189 63.100 -0.574 0.000 0.843 25 P CB -0.004 31.503 31.700 -0.321 0.000 0.787 26 D N -1.230 119.078 120.400 -0.153 0.000 2.103 26 D HA -0.084 4.556 4.640 -0.001 0.000 0.199 26 D C 2.079 178.400 176.300 0.036 0.000 0.978 26 D CA 0.905 54.897 54.000 -0.013 0.000 0.829 26 D CB -0.835 39.953 40.800 -0.019 0.000 0.981 26 D HN -0.056 nan 8.370 nan 0.000 0.464 27 V N 0.803 120.698 119.914 -0.031 0.000 2.287 27 V HA -0.236 3.884 4.120 -0.001 0.000 0.248 27 V C 2.279 178.517 176.094 0.240 0.000 1.053 27 V CA 1.335 63.675 62.300 0.066 0.000 1.027 27 V CB -0.543 31.302 31.823 0.037 0.000 0.646 27 V HN 0.265 nan 8.190 nan 0.000 0.447 28 W N 0.351 121.731 121.300 0.132 0.000 2.363 28 W HA -0.109 4.550 4.660 -0.001 0.000 0.296 28 W C 2.658 179.296 176.519 0.197 0.000 1.212 28 W CA 1.361 58.814 57.345 0.180 0.000 1.260 28 W CB -1.071 28.533 29.460 0.241 0.000 1.131 28 W HN 0.213 nan 8.180 nan 0.000 0.530 29 R N 0.907 121.705 120.500 0.497 0.000 2.075 29 R HA -0.175 4.165 4.340 -0.001 0.000 0.232 29 R C 2.112 178.517 176.300 0.175 0.000 1.126 29 R CA 1.914 58.199 56.100 0.308 0.000 0.963 29 R CB -0.452 30.066 30.300 0.362 0.000 0.858 29 R HN 0.176 nan 8.270 nan 0.000 0.435 30 E N -0.232 120.075 120.200 0.178 0.000 2.077 30 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 30 E C 1.746 178.442 176.600 0.160 0.000 0.989 30 E CA 1.173 57.658 56.400 0.143 0.000 0.800 30 E CB -0.088 29.674 29.700 0.103 0.000 0.746 30 E HN 0.475 nan 8.360 nan 0.000 0.452 31 A N 0.424 123.349 122.820 0.175 0.000 1.902 31 A HA -0.172 4.148 4.320 -0.001 0.000 0.217 31 A C 1.996 179.689 177.584 0.181 0.000 1.181 31 A CA 1.246 53.392 52.037 0.181 0.000 0.623 31 A CB -0.842 18.264 19.000 0.177 0.000 0.818 31 A HN 0.511 nan 8.150 nan 0.000 0.443 32 F N 0.842 120.748 119.950 -0.072 0.000 2.146 32 F HA -0.115 4.412 4.527 -0.001 0.000 0.298 32 F C 2.204 178.011 175.800 0.012 0.000 1.096 32 F CA 2.065 59.957 58.000 -0.181 0.000 1.275 32 F CB -0.150 38.349 39.000 -0.836 0.000 1.008 32 F HN 0.345 nan 8.300 nan 0.000 0.480 33 E N -0.619 119.666 120.200 0.141 0.000 2.106 33 E HA -0.225 4.125 4.350 -0.001 0.000 0.192 33 E C 2.036 178.662 176.600 0.044 0.000 0.984 33 E CA 1.280 57.742 56.400 0.102 0.000 0.806 33 E CB -0.441 29.347 29.700 0.147 0.000 0.750 33 E HN 0.489 nan 8.360 nan 0.000 0.458 34 F N 0.720 120.646 119.950 -0.040 0.000 2.102 34 F HA -0.253 4.273 4.527 -0.001 0.000 0.298 34 F C 2.238 177.974 175.800 -0.107 0.000 1.105 34 F CA 1.444 59.411 58.000 -0.055 0.000 1.239 34 F CB -0.472 38.520 39.000 -0.013 0.000 0.991 34 F HN 0.025 nan 8.300 nan 0.000 0.474 35 Y N 1.207 121.387 120.300 -0.199 0.000 2.128 35 Y HA -0.306 4.244 4.550 -0.001 0.000 0.284 35 Y C 2.702 178.344 175.900 -0.430 0.000 1.154 35 Y CA 2.415 60.310 58.100 -0.342 0.000 1.149 35 Y CB -1.148 37.136 38.460 -0.293 0.000 0.976 35 Y HN 0.332 nan 8.280 nan 0.000 0.505 36 Q N 0.135 119.576 119.800 -0.598 0.000 2.077 36 Q HA -0.266 4.074 4.340 -0.001 0.000 0.206 36 Q C 2.361 177.997 176.000 -0.606 0.000 0.989 36 Q CA 2.121 57.534 55.803 -0.651 0.000 0.853 36 Q CB -0.487 28.072 28.738 -0.300 0.000 0.907 36 Q HN 0.630 nan 8.270 nan 0.000 0.418 37 A N 0.349 122.897 122.820 -0.452 0.000 1.933 37 A HA -0.131 4.189 4.320 -0.001 0.000 0.218 37 A C 1.772 179.069 177.584 -0.478 0.000 1.175 37 A CA 1.450 53.252 52.037 -0.391 0.000 0.628 37 A CB -0.130 18.698 19.000 -0.287 0.000 0.814 37 A HN 0.151 nan 8.150 nan 0.000 0.444 38 K N -0.328 119.689 120.400 -0.639 0.000 2.374 38 K HA 0.051 4.370 4.320 -0.001 0.000 0.196 38 K C 1.720 177.997 176.600 -0.538 0.000 1.023 38 K CA 0.636 56.573 56.287 -0.584 0.000 1.103 38 K CB -0.004 32.049 32.500 -0.746 0.000 0.848 38 K HN 0.795 nan 8.250 nan 0.000 0.528 39 R N 0.450 120.523 120.500 -0.711 0.000 2.120 39 R HA -0.094 4.246 4.340 -0.001 0.000 0.234 39 R C 1.493 177.560 176.300 -0.389 0.000 1.123 39 R CA 1.369 57.039 56.100 -0.717 0.000 0.975 39 R CB -0.445 29.208 30.300 -1.079 0.000 0.866 39 R HN -0.128 nan 8.270 nan 0.000 0.446 40 E N 0.868 120.869 120.200 -0.332 0.000 2.107 40 E HA -0.184 4.166 4.350 -0.001 0.000 0.191 40 E C 1.748 178.259 176.600 -0.148 0.000 0.982 40 E CA 1.343 57.617 56.400 -0.209 0.000 0.809 40 E CB -0.249 29.339 29.700 -0.187 0.000 0.756 40 E HN 0.720 nan 8.360 nan 0.000 0.459 41 E N 0.223 120.323 120.200 -0.166 0.000 2.077 41 E HA -0.169 4.181 4.350 -0.001 0.000 0.193 41 E C 2.206 178.765 176.600 -0.068 0.000 0.989 41 E CA 1.350 57.685 56.400 -0.108 0.000 0.800 41 E CB -0.217 29.400 29.700 -0.139 0.000 0.746 41 E HN 0.401 nan 8.360 nan 0.000 0.452 42 I N 1.090 121.580 120.570 -0.133 0.000 2.179 42 I HA -0.259 3.910 4.170 -0.001 0.000 0.242 42 I C 2.646 178.759 176.117 -0.006 0.000 1.088 42 I CA 1.101 62.346 61.300 -0.092 0.000 1.357 42 I CB -0.379 37.536 38.000 -0.141 0.000 1.051 42 I HN 0.202 nan 8.210 nan 0.000 0.409 43 A N 0.686 123.479 122.820 -0.044 0.000 1.933 43 A HA -0.143 4.177 4.320 -0.001 0.000 0.218 43 A C 2.527 180.126 177.584 0.025 0.000 1.175 43 A CA 1.811 53.840 52.037 -0.013 0.000 0.628 43 A CB -0.776 18.203 19.000 -0.035 0.000 0.814 43 A HN 0.440 nan 8.150 nan 0.000 0.444 44 A N -1.237 121.596 122.820 0.021 0.000 1.930 44 A HA -0.013 4.306 4.320 -0.001 0.000 0.217 44 A C 2.027 179.651 177.584 0.067 0.000 1.175 44 A CA 1.486 53.541 52.037 0.030 0.000 0.627 44 A CB -0.697 18.311 19.000 0.014 0.000 0.815 44 A HN 0.661 nan 8.150 nan 0.000 0.443 45 F N 0.685 120.609 119.950 -0.043 0.000 2.095 45 F HA -0.168 4.359 4.527 -0.001 0.000 0.298 45 F C 1.884 177.669 175.800 -0.025 0.000 1.104 45 F CA 1.962 59.942 58.000 -0.033 0.000 1.232 45 F CB -0.217 38.760 39.000 -0.038 0.000 0.987 45 F HN 0.141 nan 8.300 nan 0.000 0.475 46 L N -0.261 121.037 121.223 0.124 0.000 2.156 46 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 46 L C 2.402 179.348 176.870 0.128 0.000 1.095 46 L CA 1.171 56.080 54.840 0.115 0.000 0.770 46 L CB -0.752 41.371 42.059 0.107 0.000 0.914 46 L HN 0.216 nan 8.230 nan 0.000 0.439 47 Q N 0.467 120.309 119.800 0.070 0.000 2.119 47 Q HA -0.175 4.165 4.340 -0.001 0.000 0.201 47 Q C 2.150 178.145 176.000 -0.007 0.000 0.972 47 Q CA 1.740 57.586 55.803 0.071 0.000 0.847 47 Q CB -0.016 28.748 28.738 0.044 0.000 0.903 47 Q HN 0.291 nan 8.270 nan 0.000 0.433 48 E N -0.313 119.835 120.200 -0.087 0.000 2.110 48 E HA -0.129 4.220 4.350 -0.001 0.000 0.193 48 E C 1.964 178.436 176.600 -0.213 0.000 0.988 48 E CA 1.228 57.542 56.400 -0.142 0.000 0.804 48 E CB -0.440 29.159 29.700 -0.169 0.000 0.745 48 E HN 0.620 nan 8.360 nan 0.000 0.458 49 I N 0.467 120.847 120.570 -0.315 0.000 2.202 49 I HA -0.204 3.965 4.170 -0.001 0.000 0.242 49 I C 2.759 178.738 176.117 -0.230 0.000 1.091 49 I CA 1.283 62.340 61.300 -0.404 0.000 1.368 49 I CB -0.444 37.200 38.000 -0.594 0.000 1.058 49 I HN 0.247 nan 8.210 nan 0.000 0.410 50 A N 0.313 123.063 122.820 -0.117 0.000 1.969 50 A HA -0.207 4.112 4.320 -0.001 0.000 0.218 50 A C 1.854 179.379 177.584 -0.099 0.000 1.169 50 A CA 1.828 53.800 52.037 -0.108 0.000 0.635 50 A CB -0.492 18.629 19.000 0.202 0.000 0.810 50 A HN 0.340 nan 8.150 nan 0.000 0.445 51 D N -0.372 119.975 120.400 -0.087 0.000 2.269 51 D HA -0.049 4.591 4.640 -0.001 0.000 0.208 51 D C 1.715 177.921 176.300 -0.157 0.000 0.963 51 D CA 1.124 55.069 54.000 -0.093 0.000 0.864 51 D CB -0.057 40.700 40.800 -0.072 0.000 0.936 51 D HN 0.530 nan 8.370 nan 0.000 0.505 52 K N -0.780 119.464 120.400 -0.259 0.000 2.308 52 K HA 0.073 4.392 4.320 -0.001 0.000 0.197 52 K C 0.343 176.590 176.600 -0.589 0.000 1.049 52 K CA 0.457 56.473 56.287 -0.452 0.000 0.991 52 K CB 0.584 32.705 32.500 -0.632 0.000 0.836 52 K HN 0.143 nan 8.250 nan 0.000 0.500 53 H N 0.209 119.203 119.070 -0.128 0.000 2.589 53 H HA 0.140 4.696 4.556 -0.001 0.000 0.351 53 H C -0.294 174.939 175.328 -0.158 0.000 1.074 53 H CA -0.648 55.324 56.048 -0.125 0.000 1.203 53 H CB 1.938 31.607 29.762 -0.155 0.000 1.558 53 H HN -0.032 nan 8.280 nan 0.000 0.522 54 D N 1.321 121.736 120.400 0.024 0.000 2.234 54 D HA -0.101 4.538 4.640 -0.001 0.000 0.205 54 D C 0.132 176.438 176.300 0.010 0.000 0.962 54 D CA 1.314 55.313 54.000 -0.001 0.000 0.855 54 D CB 0.561 41.379 40.800 0.030 0.000 0.951 54 D HN 0.422 nan 8.370 nan 0.000 0.500 55 Y N 0.240 120.472 120.300 -0.114 0.000 2.373 55 Y HA 0.457 5.007 4.550 -0.001 0.000 0.336 55 Y C -1.381 174.387 175.900 -0.219 0.000 0.979 55 Y CA -0.863 57.146 58.100 -0.152 0.000 1.080 55 Y CB 1.047 39.454 38.460 -0.089 0.000 1.190 55 Y HN -0.316 nan 8.280 nan 0.000 0.446 56 I N 6.679 126.775 120.570 -0.789 0.000 2.447 56 I HA 0.350 4.519 4.170 -0.001 0.000 0.287 56 I C -0.899 174.784 176.117 -0.724 0.000 1.023 56 I CA -0.878 60.009 61.300 -0.689 0.000 1.083 56 I CB 1.874 39.318 38.000 -0.927 0.000 1.245 56 I HN 0.488 nan 8.210 nan 0.000 0.434 57 K N 6.328 126.461 120.400 -0.444 0.000 2.253 57 K HA 0.552 4.872 4.320 -0.001 0.000 0.277 57 K C -1.211 175.227 176.600 -0.270 0.000 1.053 57 K CA -0.450 55.650 56.287 -0.312 0.000 0.892 57 K CB 1.115 33.572 32.500 -0.073 0.000 1.102 57 K HN 0.416 nan 8.250 nan 0.000 0.469 58 V N 6.751 126.431 119.914 -0.390 0.000 2.370 58 V HA 0.357 4.476 4.120 -0.001 0.000 0.279 58 V C 0.047 175.986 176.094 -0.259 0.000 1.029 58 V CA -0.681 61.359 62.300 -0.434 0.000 0.870 58 V CB 1.129 32.323 31.823 -1.048 0.000 0.984 58 V HN 0.692 nan 8.190 nan 0.000 0.451 59 I N 6.127 126.612 120.570 -0.141 0.000 2.382 59 I HA 0.381 4.550 4.170 -0.001 0.000 0.285 59 I C -0.534 175.570 176.117 -0.022 0.000 1.007 59 I CA -0.373 60.891 61.300 -0.060 0.000 1.142 59 I CB 1.485 39.456 38.000 -0.048 0.000 1.289 59 I HN 0.389 nan 8.210 nan 0.000 0.453 60 L N 6.091 127.354 121.223 0.066 0.000 2.261 60 L HA 0.430 4.770 4.340 -0.001 0.000 0.289 60 L C 0.199 177.194 176.870 0.209 0.000 1.059 60 L CA 0.002 54.969 54.840 0.212 0.000 0.816 60 L CB 1.016 43.300 42.059 0.376 0.000 1.191 60 L HN 0.517 nan 8.230 nan 0.000 0.431 61 T N 2.392 117.045 114.554 0.164 0.000 2.879 61 T HA 0.806 5.156 4.350 -0.001 0.000 0.290 61 T C -0.269 174.539 174.700 0.179 0.000 0.993 61 T CA -0.320 61.843 62.100 0.105 0.000 0.975 61 T CB 1.483 70.343 68.868 -0.014 0.000 0.981 61 T HN 0.806 nan 8.240 nan 0.000 0.439 62 G N 1.821 110.707 108.800 0.144 0.000 2.600 62 G HA2 0.747 4.707 3.960 -0.001 0.000 0.293 62 G HA3 0.747 4.707 3.960 -0.001 0.000 0.293 62 G C -1.648 173.244 174.900 -0.014 0.000 1.408 62 G CA -0.225 44.938 45.100 0.105 0.000 0.782 62 G HN 0.966 nan 8.290 nan 0.000 0.482 63 A N -0.977 121.804 122.820 -0.064 0.000 2.342 63 A HA 0.969 5.289 4.320 -0.001 0.000 0.323 63 A C 0.947 178.386 177.584 -0.241 0.000 1.125 63 A CA 0.758 52.721 52.037 -0.123 0.000 0.785 63 A CB 0.994 19.949 19.000 -0.075 0.000 1.221 63 A HN 2.763 nan 8.150 nan 0.000 0.463 64 G N 1.294 109.886 108.800 -0.347 0.000 2.556 64 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.283 64 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.283 64 G C 1.104 175.385 174.900 -1.032 0.000 1.177 64 G CA 0.941 45.728 45.100 -0.522 0.000 0.978 64 G HN 1.363 nan 8.290 nan 0.000 0.554 65 T N 0.969 115.091 114.554 -0.720 0.000 2.803 65 T HA -0.061 4.289 4.350 -0.001 0.000 0.269 65 T C 2.706 177.142 174.700 -0.440 0.000 1.052 65 T CA 2.270 63.957 62.100 -0.688 0.000 1.136 65 T CB -0.397 68.252 68.868 -0.365 0.000 0.864 65 T HN 0.532 nan 8.240 nan 0.000 0.467 66 S N 1.013 116.553 115.700 -0.267 0.000 2.423 66 S HA 0.019 4.488 4.470 -0.001 0.000 0.231 66 S C 2.504 177.034 174.600 -0.118 0.000 1.014 66 S CA 0.758 58.905 58.200 -0.089 0.000 0.965 66 S CB -0.374 62.834 63.200 0.013 0.000 0.785 66 S HN 0.609 nan 8.310 nan 0.000 0.495 67 A N 0.623 123.279 122.820 -0.273 0.000 1.972 67 A HA -0.084 4.235 4.320 -0.001 0.000 0.219 67 A C 1.653 179.210 177.584 -0.044 0.000 1.169 67 A CA 1.230 53.168 52.037 -0.165 0.000 0.635 67 A CB -0.725 18.136 19.000 -0.231 0.000 0.810 67 A HN 0.560 nan 8.150 nan 0.000 0.446 68 Y N -0.385 119.853 120.300 -0.103 0.000 2.516 68 Y HA 0.016 4.566 4.550 -0.001 0.000 0.291 68 Y C 2.345 178.282 175.900 0.062 0.000 1.131 68 Y CA -0.168 57.880 58.100 -0.088 0.000 1.281 68 Y CB -1.294 37.009 38.460 -0.261 0.000 1.013 68 Y HN 0.088 nan 8.280 nan 0.000 0.554 69 V N 0.025 120.014 119.914 0.125 0.000 2.255 69 V HA -0.279 3.841 4.120 -0.001 0.000 0.247 69 V C 2.561 178.538 176.094 -0.195 0.000 1.051 69 V CA 2.206 64.380 62.300 -0.211 0.000 1.018 69 V CB -1.295 30.053 31.823 -0.791 0.000 0.641 69 V HN 0.491 nan 8.190 nan 0.000 0.445 70 G N -0.608 108.129 108.800 -0.105 0.000 2.402 70 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.216 70 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.216 70 G C 1.222 176.166 174.900 0.073 0.000 1.162 70 G CA 0.880 46.028 45.100 0.079 0.000 0.777 70 G HN 0.504 nan 8.290 nan 0.000 0.539 71 D N 0.381 120.841 120.400 0.100 0.000 2.149 71 D HA -0.073 4.567 4.640 -0.001 0.000 0.198 71 D C 2.668 179.001 176.300 0.055 0.000 0.990 71 D CA 1.434 55.508 54.000 0.124 0.000 0.839 71 D CB -0.463 40.453 40.800 0.194 0.000 0.948 71 D HN 0.230 nan 8.370 nan 0.000 0.460 72 T N 0.791 115.344 114.554 -0.002 0.000 2.770 72 T HA 0.008 4.358 4.350 -0.001 0.000 0.263 72 T C 2.158 176.713 174.700 -0.242 0.000 1.039 72 T CA 0.494 62.530 62.100 -0.107 0.000 1.142 72 T CB -0.156 68.639 68.868 -0.121 0.000 0.868 72 T HN 0.111 nan 8.240 nan 0.000 0.435 73 L N 0.616 121.664 121.223 -0.292 0.000 2.313 73 L HA 0.082 4.421 4.340 -0.001 0.000 0.214 73 L C 2.339 178.864 176.870 -0.575 0.000 1.119 73 L CA 0.188 54.700 54.840 -0.546 0.000 0.809 73 L CB -0.507 41.186 42.059 -0.611 0.000 0.933 73 L HN 0.196 nan 8.230 nan 0.000 0.449 74 L N 1.523 122.608 121.223 -0.230 0.000 2.013 74 L HA -0.125 4.214 4.340 -0.001 0.000 0.212 74 L C -0.436 176.370 176.870 -0.107 0.000 1.073 74 L CA 2.276 57.071 54.840 -0.075 0.000 0.753 74 L CB -1.532 40.562 42.059 0.058 0.000 0.890 74 L HN 0.104 nan 8.230 nan 0.000 0.432 75 P HA -0.230 nan 4.420 nan 0.000 0.218 75 P C 1.405 178.650 177.300 -0.092 0.000 1.148 75 P CA 1.512 64.567 63.100 -0.075 0.000 0.822 75 P CB -0.333 31.325 31.700 -0.070 0.000 0.784 76 Y N 0.113 120.230 120.300 -0.305 0.000 2.114 76 Y HA -0.194 4.356 4.550 -0.001 0.000 0.284 76 Y C 2.116 177.918 175.900 -0.163 0.000 1.143 76 Y CA 1.529 59.455 58.100 -0.290 0.000 1.135 76 Y CB -1.112 37.078 38.460 -0.449 0.000 0.980 76 Y HN -0.244 nan 8.280 nan 0.000 0.499 77 F N 0.773 120.540 119.950 -0.305 0.000 2.134 77 F HA -0.156 4.370 4.527 -0.001 0.000 0.299 77 F C 2.284 177.888 175.800 -0.328 0.000 1.097 77 F CA 1.442 59.124 58.000 -0.530 0.000 1.264 77 F CB -1.061 37.269 39.000 -1.118 0.000 1.001 77 F HN 0.018 nan 8.300 nan 0.000 0.479 78 K N 0.056 120.438 120.400 -0.030 0.000 2.147 78 K HA -0.224 4.096 4.320 -0.001 0.000 0.205 78 K C 2.038 178.643 176.600 0.008 0.000 1.049 78 K CA 1.540 57.852 56.287 0.042 0.000 0.936 78 K CB -0.282 32.245 32.500 0.046 0.000 0.722 78 K HN 0.343 nan 8.250 nan 0.000 0.446 79 E N 0.889 121.040 120.200 -0.082 0.000 2.152 79 E HA -0.126 4.224 4.350 -0.001 0.000 0.192 79 E C 1.615 178.130 176.600 -0.143 0.000 0.983 79 E CA 1.091 57.432 56.400 -0.099 0.000 0.818 79 E CB 0.355 29.990 29.700 -0.109 0.000 0.758 79 E HN 0.214 nan 8.360 nan 0.000 0.467 80 V N -1.950 117.817 119.914 -0.244 0.000 3.661 80 V HA 0.247 4.367 4.120 -0.001 0.000 0.271 80 V C 0.246 176.163 176.094 -0.295 0.000 1.315 80 V CA -0.331 61.782 62.300 -0.313 0.000 1.072 80 V CB -0.545 30.956 31.823 -0.537 0.000 0.830 80 V HN 0.016 nan 8.190 nan 0.000 0.443 81 Y N 0.813 121.059 120.300 -0.090 0.000 2.457 81 Y HA 0.666 5.215 4.550 -0.001 0.000 0.333 81 Y C 0.095 176.049 175.900 0.089 0.000 1.119 81 Y CA -0.879 57.242 58.100 0.035 0.000 1.143 81 Y CB 1.224 39.761 38.460 0.127 0.000 1.230 81 Y HN 0.018 nan 8.280 nan 0.000 0.469 82 D N 2.103 122.692 120.400 0.316 0.000 2.339 82 D HA 0.017 4.657 4.640 -0.001 0.000 0.241 82 D C 0.783 177.235 176.300 0.253 0.000 1.183 82 D CA -0.190 53.946 54.000 0.227 0.000 0.859 82 D CB 0.783 41.694 40.800 0.186 0.000 1.067 82 D HN 0.800 nan 8.370 nan 0.000 0.484 83 E N 3.269 123.590 120.200 0.201 0.000 2.401 83 E HA -0.175 4.175 4.350 -0.001 0.000 0.199 83 E C 1.023 177.721 176.600 0.162 0.000 1.023 83 E CA 0.585 57.093 56.400 0.180 0.000 0.859 83 E CB 0.058 29.855 29.700 0.161 0.000 0.780 83 E HN 0.394 nan 8.360 nan 0.000 0.523 84 R N 0.175 120.774 120.500 0.166 0.000 2.240 84 R HA 0.029 4.368 4.340 -0.001 0.000 0.203 84 R C 1.849 178.233 176.300 0.139 0.000 1.011 84 R CA 1.134 57.352 56.100 0.197 0.000 1.007 84 R CB 0.091 30.476 30.300 0.141 0.000 0.911 84 R HN 0.001 nan 8.270 nan 0.000 0.468 85 K N -0.464 119.969 120.400 0.055 0.000 2.266 85 K HA 0.057 4.376 4.320 -0.001 0.000 0.209 85 K C -0.630 175.757 176.600 -0.355 0.000 1.065 85 K CA 0.598 56.825 56.287 -0.101 0.000 0.946 85 K CB 0.355 32.873 32.500 0.029 0.000 1.069 85 K HN -0.040 nan 8.250 nan 0.000 0.472 86 W N 2.485 123.727 121.300 -0.097 0.000 2.299 86 W HA 0.440 5.100 4.660 -0.001 0.000 0.319 86 W C -0.537 175.829 176.519 -0.254 0.000 1.008 86 W CA -0.769 56.419 57.345 -0.261 0.000 1.384 86 W CB 0.883 30.235 29.460 -0.180 0.000 1.220 86 W HN 0.043 nan 8.180 nan 0.000 0.402 87 N N 4.031 122.560 118.700 -0.284 0.000 2.500 87 N HA 0.206 4.946 4.740 -0.001 0.000 0.236 87 N C -1.288 174.113 175.510 -0.182 0.000 1.022 87 N CA -0.355 52.599 53.050 -0.161 0.000 0.935 87 N CB 0.364 38.691 38.487 -0.266 0.000 1.147 87 N HN 0.153 nan 8.380 nan 0.000 0.512 88 F N 2.129 122.033 119.950 -0.077 0.000 2.396 88 F HA 0.373 4.900 4.527 -0.001 0.000 0.343 88 F C 0.779 176.573 175.800 -0.009 0.000 1.104 88 F CA -0.184 57.764 58.000 -0.087 0.000 1.161 88 F CB 0.884 39.831 39.000 -0.088 0.000 1.146 88 F HN 0.278 nan 8.300 nan 0.000 0.522 89 N N 1.557 120.337 118.700 0.133 0.000 2.277 89 N HA 0.617 5.357 4.740 -0.001 0.000 0.286 89 N C -1.642 173.938 175.510 0.116 0.000 1.140 89 N CA -0.773 52.344 53.050 0.112 0.000 0.799 89 N CB 2.275 40.800 38.487 0.063 0.000 1.596 89 N HN 0.520 nan 8.380 nan 0.000 0.473 90 A N 2.110 124.997 122.820 0.110 0.000 2.285 90 A HA 0.698 5.017 4.320 -0.001 0.000 0.310 90 A C -0.575 177.032 177.584 0.040 0.000 1.266 90 A CA -0.484 51.618 52.037 0.107 0.000 0.832 90 A CB -0.058 19.023 19.000 0.135 0.000 1.163 90 A HN 0.613 nan 8.150 nan 0.000 0.499 91 I N 2.486 123.039 120.570 -0.029 0.000 2.468 91 I HA 0.460 4.630 4.170 -0.001 0.000 0.285 91 I C 0.642 176.678 176.117 -0.136 0.000 1.039 91 I CA -0.567 60.624 61.300 -0.180 0.000 1.074 91 I CB 1.918 39.652 38.000 -0.444 0.000 1.228 91 I HN 0.683 nan 8.210 nan 0.000 0.436 92 A N 3.596 126.362 122.820 -0.090 0.000 2.483 92 A HA 0.272 4.592 4.320 -0.001 0.000 0.238 92 A C 1.508 179.051 177.584 -0.069 0.000 1.070 92 A CA 0.354 52.364 52.037 -0.045 0.000 0.770 92 A CB 0.168 19.160 19.000 -0.013 0.000 1.008 92 A HN 0.903 nan 8.150 nan 0.000 0.497 93 T N -0.949 113.582 114.554 -0.038 0.000 2.881 93 T HA -0.190 4.160 4.350 -0.001 0.000 0.270 93 T C 1.519 176.205 174.700 -0.022 0.000 1.068 93 T CA 1.994 64.074 62.100 -0.035 0.000 1.131 93 T CB -1.071 67.784 68.868 -0.021 0.000 0.871 93 T HN 1.012 nan 8.240 nan 0.000 0.479 94 T N -0.711 113.835 114.554 -0.013 0.000 3.035 94 T HA -0.034 4.315 4.350 -0.001 0.000 0.268 94 T C 1.386 176.106 174.700 0.033 0.000 1.109 94 T CA 0.907 63.014 62.100 0.011 0.000 1.119 94 T CB -0.256 68.620 68.868 0.013 0.000 0.900 94 T HN 0.276 nan 8.240 nan 0.000 0.503 95 D N 1.119 121.529 120.400 0.017 0.000 2.197 95 D HA 0.227 4.867 4.640 -0.001 0.000 0.212 95 D C 2.120 178.481 176.300 0.102 0.000 0.963 95 D CA 0.449 54.486 54.000 0.062 0.000 0.864 95 D CB -0.119 40.675 40.800 -0.009 0.000 1.009 95 D HN 0.392 nan 8.370 nan 0.000 0.479 96 I N 0.784 121.346 120.570 -0.014 0.000 2.226 96 I HA -0.196 3.973 4.170 -0.001 0.000 0.245 96 I C 2.528 178.669 176.117 0.040 0.000 1.100 96 I CA 0.630 61.959 61.300 0.048 0.000 1.374 96 I CB -0.113 37.864 38.000 -0.039 0.000 1.057 96 I HN -0.115 nan 8.210 nan 0.000 0.413 97 V N 0.762 120.685 119.914 0.016 0.000 2.490 97 V HA -0.236 3.884 4.120 -0.001 0.000 0.250 97 V C 2.438 178.544 176.094 0.020 0.000 1.061 97 V CA 2.101 64.406 62.300 0.007 0.000 1.064 97 V CB -0.166 31.667 31.823 0.018 0.000 0.670 97 V HN 0.455 nan 8.190 nan 0.000 0.461 98 A N -0.491 122.359 122.820 0.049 0.000 1.984 98 A HA 0.107 4.426 4.320 -0.001 0.000 0.214 98 A C 1.249 178.859 177.584 0.043 0.000 1.173 98 A CA 1.135 53.208 52.037 0.060 0.000 0.673 98 A CB -0.219 18.826 19.000 0.076 0.000 0.830 98 A HN 0.647 nan 8.150 nan 0.000 0.453 99 N N -0.795 117.938 118.700 0.054 0.000 2.687 99 N HA 0.207 4.946 4.740 -0.001 0.000 0.275 99 N C -2.427 173.073 175.510 -0.016 0.000 1.789 99 N CA -1.029 52.029 53.050 0.014 0.000 0.806 99 N CB 1.757 40.261 38.487 0.029 0.000 1.256 99 N HN 0.097 nan 8.380 nan 0.000 0.500 100 P HA -0.177 nan 4.420 nan 0.000 0.218 100 P C 1.072 178.301 177.300 -0.118 0.000 1.148 100 P CA 1.008 64.012 63.100 -0.159 0.000 0.822 100 P CB 0.353 31.767 31.700 -0.478 0.000 0.784 101 A N -0.599 122.135 122.820 -0.143 0.000 2.119 101 A HA -0.061 4.258 4.320 -0.001 0.000 0.217 101 A C 2.172 179.683 177.584 -0.121 0.000 1.153 101 A CA 1.607 53.611 52.037 -0.055 0.000 0.692 101 A CB -1.660 17.365 19.000 0.042 0.000 0.799 101 A HN 0.169 nan 8.150 nan 0.000 0.458 102 T N -1.327 113.063 114.554 -0.273 0.000 2.833 102 T HA -0.110 4.239 4.350 -0.001 0.000 0.269 102 T C 1.250 175.645 174.700 -0.509 0.000 1.054 102 T CA 1.884 63.670 62.100 -0.522 0.000 1.135 102 T CB -0.310 67.968 68.868 -0.983 0.000 0.869 102 T HN 0.684 nan 8.240 nan 0.000 0.466 103 Y N -0.564 119.731 120.300 -0.009 0.000 2.512 103 Y HA 0.464 5.014 4.550 -0.001 0.000 0.268 103 Y C 0.543 176.438 175.900 -0.007 0.000 1.102 103 Y CA -0.636 57.463 58.100 -0.002 0.000 1.261 103 Y CB 0.408 38.865 38.460 -0.004 0.000 1.250 103 Y HN 0.013 nan 8.280 nan 0.000 0.506 104 L N 2.763 124.057 121.223 0.118 0.000 2.264 104 L HA 0.417 4.756 4.340 -0.001 0.000 0.287 104 L C -0.624 176.267 176.870 0.035 0.000 1.039 104 L CA -0.488 54.391 54.840 0.064 0.000 0.829 104 L CB 0.675 42.757 42.059 0.038 0.000 1.211 104 L HN -0.183 nan 8.230 nan 0.000 0.427 105 K N 3.133 123.551 120.400 0.031 0.000 2.292 105 K HA 0.232 4.552 4.320 -0.001 0.000 0.257 105 K C 0.390 176.996 176.600 0.010 0.000 0.940 105 K CA -0.636 55.662 56.287 0.018 0.000 0.811 105 K CB 2.780 35.289 32.500 0.016 0.000 1.120 105 K HN 0.358 nan 8.250 nan 0.000 0.428 106 K N 1.664 122.069 120.400 0.008 0.000 2.074 106 K HA -0.170 4.149 4.320 -0.001 0.000 0.209 106 K C 0.224 176.819 176.600 -0.008 0.000 1.048 106 K CA 1.770 58.057 56.287 0.002 0.000 0.926 106 K CB 0.261 32.764 32.500 0.005 0.000 0.713 106 K HN 0.442 nan 8.250 nan 0.000 0.444 107 D N 0.303 120.698 120.400 -0.008 0.000 2.340 107 D HA 0.043 4.683 4.640 -0.001 0.000 0.217 107 D C -0.573 175.722 176.300 -0.009 0.000 1.081 107 D CA 0.172 54.166 54.000 -0.010 0.000 0.842 107 D CB 0.741 41.532 40.800 -0.014 0.000 0.934 107 D HN -0.050 nan 8.370 nan 0.000 0.511 108 V N 1.570 121.482 119.914 -0.003 0.000 2.370 108 V HA 0.424 4.544 4.120 -0.001 0.000 0.279 108 V C 0.440 176.517 176.094 -0.029 0.000 1.029 108 V CA -1.168 61.148 62.300 0.027 0.000 0.870 108 V CB 1.341 33.211 31.823 0.079 0.000 0.984 108 V HN 0.068 nan 8.190 nan 0.000 0.451 109 A N 4.372 127.137 122.820 -0.092 0.000 2.524 109 A HA 0.541 4.860 4.320 -0.001 0.000 0.250 109 A C 0.456 177.938 177.584 -0.170 0.000 1.078 109 A CA 0.286 52.156 52.037 -0.279 0.000 0.761 109 A CB -0.115 18.456 19.000 -0.714 0.000 1.012 109 A HN 0.799 nan 8.150 nan 0.000 0.500 110 T N 2.006 116.499 114.554 -0.102 0.000 2.886 110 T HA 0.502 4.851 4.350 -0.001 0.000 0.292 110 T C -0.736 173.988 174.700 0.040 0.000 1.012 110 T CA -0.391 61.678 62.100 -0.052 0.000 0.982 110 T CB 1.583 70.431 68.868 -0.034 0.000 1.018 110 T HN 0.431 nan 8.240 nan 0.000 0.451 111 V N 3.876 123.801 119.914 0.018 0.000 2.334 111 V HA 0.426 4.545 4.120 -0.001 0.000 0.281 111 V C -0.519 175.598 176.094 0.038 0.000 1.016 111 V CA -0.772 61.592 62.300 0.106 0.000 0.832 111 V CB 1.208 33.116 31.823 0.142 0.000 0.999 111 V HN 0.691 nan 8.190 nan 0.000 0.439 112 L N 7.243 128.496 121.223 0.050 0.000 2.257 112 L HA 0.537 4.877 4.340 -0.001 0.000 0.290 112 L C -0.228 176.627 176.870 -0.025 0.000 1.044 112 L CA 0.281 55.118 54.840 -0.005 0.000 0.810 112 L CB 1.379 43.430 42.059 -0.013 0.000 1.193 112 L HN 0.449 nan 8.230 nan 0.000 0.425 113 V N 4.608 124.473 119.914 -0.081 0.000 2.294 113 V HA 0.409 4.529 4.120 -0.001 0.000 0.272 113 V C 0.286 176.102 176.094 -0.463 0.000 1.027 113 V CA -0.356 61.827 62.300 -0.194 0.000 0.823 113 V CB 0.704 32.471 31.823 -0.092 0.000 1.030 113 V HN 0.836 nan 8.190 nan 0.000 0.457 114 S N 5.023 120.473 115.700 -0.418 0.000 2.480 114 S HA 0.736 5.206 4.470 -0.001 0.000 0.286 114 S C -0.622 173.667 174.600 -0.517 0.000 1.180 114 S CA -0.244 57.736 58.200 -0.367 0.000 1.075 114 S CB 0.599 63.700 63.200 -0.166 0.000 0.996 114 S HN 0.439 nan 8.310 nan 0.000 0.487 115 F N 1.669 121.630 119.950 0.019 0.000 2.469 115 F HA 0.751 5.277 4.527 -0.001 0.000 0.332 115 F C 0.357 176.158 175.800 0.001 0.000 1.103 115 F CA -0.763 57.249 58.000 0.020 0.000 0.979 115 F CB 1.580 40.599 39.000 0.033 0.000 1.137 115 F HN 0.625 nan 8.300 nan 0.000 0.463 116 A N 3.210 126.137 122.820 0.177 0.000 2.532 116 A HA 0.480 4.800 4.320 -0.001 0.000 0.296 116 A C 0.442 178.072 177.584 0.076 0.000 1.058 116 A CA -0.788 51.304 52.037 0.093 0.000 0.729 116 A CB 1.623 20.646 19.000 0.038 0.000 1.285 116 A HN 0.744 nan 8.150 nan 0.000 0.396 117 R N 1.368 121.900 120.500 0.054 0.000 2.061 117 R HA -0.111 4.229 4.340 -0.001 0.000 0.230 117 R C 1.869 178.183 176.300 0.022 0.000 1.140 117 R CA 2.691 58.817 56.100 0.043 0.000 0.940 117 R CB -0.358 29.959 30.300 0.029 0.000 0.839 117 R HN 0.978 nan 8.270 nan 0.000 0.429 118 S N -1.550 114.152 115.700 0.003 0.000 2.470 118 S HA 0.124 4.593 4.470 -0.001 0.000 0.222 118 S C 1.448 176.046 174.600 -0.002 0.000 1.024 118 S CA 0.755 58.952 58.200 -0.005 0.000 0.931 118 S CB 0.282 63.469 63.200 -0.022 0.000 0.791 118 S HN 0.639 nan 8.310 nan 0.000 0.513 119 G N 1.851 110.651 108.800 -0.000 0.000 2.168 119 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.263 119 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.263 119 G C 0.486 175.382 174.900 -0.008 0.000 0.977 119 G CA 0.437 45.535 45.100 -0.002 0.000 0.659 119 G HN 0.551 nan 8.290 nan 0.000 0.533 120 N N 0.273 118.965 118.700 -0.013 0.000 2.187 120 N HA 0.197 4.937 4.740 -0.001 0.000 0.212 120 N C 0.381 175.879 175.510 -0.021 0.000 1.152 120 N CA 0.308 53.349 53.050 -0.015 0.000 0.872 120 N CB 0.656 39.134 38.487 -0.015 0.000 1.025 120 N HN 0.294 nan 8.380 nan 0.000 0.514 121 S N 2.131 117.816 115.700 -0.024 0.000 2.498 121 S HA 0.116 4.585 4.470 -0.001 0.000 0.281 121 S C -1.331 173.257 174.600 -0.020 0.000 1.265 121 S CA -0.764 57.420 58.200 -0.026 0.000 1.071 121 S CB 1.438 64.620 63.200 -0.031 0.000 0.894 121 S HN 0.124 nan 8.310 nan 0.000 0.491 122 P HA -0.129 nan 4.420 nan 0.000 0.217 122 P C 0.820 178.111 177.300 -0.016 0.000 1.148 122 P CA 1.013 64.102 63.100 -0.019 0.000 0.828 122 P CB 0.148 31.834 31.700 -0.023 0.000 0.783 123 E N -0.996 119.195 120.200 -0.014 0.000 2.204 123 E HA -0.099 4.251 4.350 -0.001 0.000 0.194 123 E C 2.050 178.642 176.600 -0.014 0.000 0.989 123 E CA 1.013 57.407 56.400 -0.011 0.000 0.824 123 E CB -0.767 28.928 29.700 -0.009 0.000 0.756 123 E HN 0.181 nan 8.360 nan 0.000 0.477 124 S N 0.443 116.133 115.700 -0.016 0.000 2.348 124 S HA -0.091 4.379 4.470 -0.001 0.000 0.221 124 S C 1.812 176.401 174.600 -0.019 0.000 1.033 124 S CA 0.852 59.041 58.200 -0.018 0.000 1.010 124 S CB -0.185 63.005 63.200 -0.016 0.000 0.891 124 S HN 0.209 nan 8.310 nan 0.000 0.442 125 L N 0.862 122.076 121.223 -0.015 0.000 2.156 125 L HA -0.045 4.294 4.340 -0.001 0.000 0.208 125 L C 2.755 179.620 176.870 -0.009 0.000 1.095 125 L CA 1.085 55.918 54.840 -0.012 0.000 0.770 125 L CB -0.813 41.241 42.059 -0.009 0.000 0.914 125 L HN 0.327 nan 8.230 nan 0.000 0.439 126 A N -0.216 122.599 122.820 -0.008 0.000 1.933 126 A HA -0.178 4.142 4.320 -0.001 0.000 0.218 126 A C 2.342 179.921 177.584 -0.008 0.000 1.175 126 A CA 2.193 54.228 52.037 -0.003 0.000 0.628 126 A CB -0.764 18.235 19.000 -0.001 0.000 0.814 126 A HN 0.343 nan 8.150 nan 0.000 0.444 127 T N -0.294 114.251 114.554 -0.015 0.000 2.708 127 T HA -0.122 4.228 4.350 -0.001 0.000 0.266 127 T C 1.893 176.581 174.700 -0.020 0.000 1.037 127 T CA 1.633 63.720 62.100 -0.021 0.000 1.146 127 T CB -0.420 68.431 68.868 -0.028 0.000 0.865 127 T HN 0.157 nan 8.240 nan 0.000 0.435 128 V N 2.020 121.922 119.914 -0.020 0.000 2.343 128 V HA -0.172 3.947 4.120 -0.001 0.000 0.247 128 V C 2.340 178.428 176.094 -0.009 0.000 1.051 128 V CA 1.780 64.069 62.300 -0.018 0.000 1.036 128 V CB -0.585 31.226 31.823 -0.021 0.000 0.654 128 V HN 0.411 nan 8.190 nan 0.000 0.451 129 D N -0.024 120.375 120.400 -0.003 0.000 2.117 129 D HA -0.117 4.523 4.640 -0.001 0.000 0.197 129 D C 2.123 178.433 176.300 0.016 0.000 0.987 129 D CA 1.141 55.145 54.000 0.008 0.000 0.829 129 D CB -0.237 40.572 40.800 0.014 0.000 0.961 129 D HN 0.332 nan 8.370 nan 0.000 0.460 130 L N 0.532 121.760 121.223 0.009 0.000 2.056 130 L HA -0.115 4.224 4.340 -0.001 0.000 0.207 130 L C 2.486 179.360 176.870 0.005 0.000 1.078 130 L CA 1.047 55.892 54.840 0.007 0.000 0.749 130 L CB -0.337 41.697 42.059 -0.043 0.000 0.901 130 L HN -0.028 nan 8.230 nan 0.000 0.433 131 A N 0.273 123.090 122.820 -0.005 0.000 1.883 131 A HA -0.251 4.069 4.320 -0.001 0.000 0.217 131 A C 2.291 179.869 177.584 -0.009 0.000 1.186 131 A CA 1.904 53.937 52.037 -0.007 0.000 0.624 131 A CB -0.397 18.594 19.000 -0.014 0.000 0.822 131 A HN 0.326 nan 8.150 nan 0.000 0.444 132 K N -0.376 120.019 120.400 -0.008 0.000 2.097 132 K HA -0.112 4.208 4.320 -0.001 0.000 0.206 132 K C 2.377 178.977 176.600 -0.001 0.000 1.049 132 K CA 1.440 57.719 56.287 -0.013 0.000 0.933 132 K CB -0.205 32.289 32.500 -0.010 0.000 0.717 132 K HN 0.472 nan 8.250 nan 0.000 0.442 133 S N 0.445 116.157 115.700 0.019 0.000 2.428 133 S HA 0.016 4.485 4.470 -0.001 0.000 0.230 133 S C 1.698 176.324 174.600 0.042 0.000 1.014 133 S CA 0.665 58.887 58.200 0.036 0.000 0.957 133 S CB 0.071 63.310 63.200 0.067 0.000 0.784 133 S HN 0.201 nan 8.310 nan 0.000 0.499 134 L N 0.787 122.034 121.223 0.040 0.000 2.470 134 L HA 0.363 4.702 4.340 -0.001 0.000 0.219 134 L C -0.214 176.666 176.870 0.017 0.000 1.071 134 L CA -0.021 54.846 54.840 0.045 0.000 0.850 134 L CB 0.496 42.590 42.059 0.059 0.000 1.040 134 L HN 0.091 nan 8.230 nan 0.000 0.475 135 V N 0.342 120.254 119.914 -0.004 0.000 2.370 135 V HA 0.131 4.251 4.120 -0.001 0.000 0.283 135 V C 0.389 176.456 176.094 -0.044 0.000 1.023 135 V CA -0.450 61.836 62.300 -0.024 0.000 0.857 135 V CB 1.622 33.425 31.823 -0.033 0.000 0.985 135 V HN 0.066 nan 8.190 nan 0.000 0.443 136 D N 2.155 122.530 120.400 -0.042 0.000 2.097 136 D HA -0.060 4.579 4.640 -0.001 0.000 0.195 136 D C 0.742 176.991 176.300 -0.085 0.000 0.989 136 D CA 1.445 55.417 54.000 -0.046 0.000 0.827 136 D CB 0.362 41.146 40.800 -0.026 0.000 0.966 136 D HN 0.534 nan 8.370 nan 0.000 0.456 137 E N 0.386 120.516 120.200 -0.117 0.000 2.183 137 E HA 0.307 4.656 4.350 -0.001 0.000 0.250 137 E C -0.846 175.571 176.600 -0.304 0.000 0.901 137 E CA -0.550 55.725 56.400 -0.210 0.000 0.741 137 E CB 1.607 31.218 29.700 -0.148 0.000 1.182 137 E HN 0.027 nan 8.360 nan 0.000 0.425 138 L N 3.442 124.418 121.223 -0.412 0.000 2.365 138 L HA 0.520 4.860 4.340 -0.001 0.000 0.273 138 L C -1.662 174.874 176.870 -0.556 0.000 1.000 138 L CA -0.660 53.990 54.840 -0.317 0.000 0.819 138 L CB 1.087 43.049 42.059 -0.162 0.000 1.284 138 L HN 0.242 nan 8.230 nan 0.000 0.418 139 Y N 1.918 122.218 120.300 0.000 0.000 2.576 139 Y HA 0.716 5.265 4.550 -0.001 0.000 0.346 139 Y C -0.444 175.525 175.900 0.114 0.000 1.018 139 Y CA -0.784 57.366 58.100 0.083 0.000 1.050 139 Y CB 2.006 40.499 38.460 0.056 0.000 1.280 139 Y HN 0.477 nan 8.280 nan 0.000 0.474 140 Q N 0.806 120.809 119.800 0.338 0.000 2.397 140 Q HA 0.740 5.080 4.340 -0.001 0.000 0.275 140 Q C -1.749 174.338 176.000 0.146 0.000 1.090 140 Q CA -1.181 54.727 55.803 0.176 0.000 0.809 140 Q CB 3.460 32.238 28.738 0.066 0.000 1.362 140 Q HN 0.437 nan 8.270 nan 0.000 0.431 141 V N 1.556 121.498 119.914 0.046 0.000 2.443 141 V HA 0.350 4.470 4.120 -0.001 0.000 0.293 141 V C -0.633 175.393 176.094 -0.113 0.000 1.021 141 V CA -0.584 61.682 62.300 -0.058 0.000 0.848 141 V CB 1.818 33.645 31.823 0.007 0.000 0.998 141 V HN 0.775 nan 8.190 nan 0.000 0.424 142 T N 6.692 121.171 114.554 -0.124 0.000 2.753 142 T HA 0.594 4.944 4.350 -0.001 0.000 0.297 142 T C -0.122 174.521 174.700 -0.094 0.000 0.981 142 T CA 0.009 62.033 62.100 -0.127 0.000 0.956 142 T CB 0.338 69.137 68.868 -0.115 0.000 0.936 142 T HN 0.411 nan 8.240 nan 0.000 0.463 143 I N 3.421 123.933 120.570 -0.096 0.000 2.371 143 I HA 0.429 4.598 4.170 -0.001 0.000 0.282 143 I C 0.341 176.511 176.117 0.088 0.000 1.031 143 I CA -0.353 60.967 61.300 0.033 0.000 1.180 143 I CB 1.298 39.385 38.000 0.144 0.000 1.336 143 I HN 0.501 nan 8.210 nan 0.000 0.467 144 T N 3.632 118.218 114.554 0.053 0.000 2.868 144 T HA 0.291 4.641 4.350 -0.001 0.000 0.306 144 T C 0.281 175.000 174.700 0.032 0.000 1.224 144 T CA -0.375 61.755 62.100 0.051 0.000 1.012 144 T CB 1.475 70.350 68.868 0.012 0.000 1.221 144 T HN 0.585 nan 8.240 nan 0.000 0.499 145 C N 2.318 121.641 119.300 0.038 0.000 2.735 145 C HA 0.673 5.133 4.460 -0.001 0.000 0.271 145 C C 1.295 176.292 174.990 0.010 0.000 1.281 145 C CA 0.047 59.081 59.018 0.027 0.000 1.719 145 C CB -0.889 26.880 27.740 0.048 0.000 2.024 145 C HN 0.875 nan 8.230 nan 0.000 0.566 146 A N 0.607 123.433 122.820 0.010 0.000 2.322 146 A HA 0.662 4.981 4.320 -0.001 0.000 0.327 146 A C 1.172 178.761 177.584 0.008 0.000 1.394 146 A CA 0.375 52.416 52.037 0.008 0.000 0.921 146 A CB 0.366 19.372 19.000 0.009 0.000 1.153 146 A HN 0.396 nan 8.150 nan 0.000 0.523 147 A N 2.287 125.111 122.820 0.008 0.000 1.978 147 A HA -0.124 4.196 4.320 -0.001 0.000 0.220 147 A C 1.330 178.942 177.584 0.046 0.000 1.170 147 A CA 1.963 54.016 52.037 0.027 0.000 0.636 147 A CB -0.248 18.764 19.000 0.021 0.000 0.810 147 A HN 0.787 nan 8.150 nan 0.000 0.448 148 D N -0.930 119.487 120.400 0.028 0.000 2.368 148 D HA 0.248 4.888 4.640 -0.001 0.000 0.218 148 D C 0.791 177.105 176.300 0.022 0.000 1.112 148 D CA 0.319 54.335 54.000 0.028 0.000 0.834 148 D CB -0.830 39.979 40.800 0.015 0.000 0.953 148 D HN 0.246 nan 8.370 nan 0.000 0.505 149 G N 0.646 109.457 108.800 0.019 0.000 2.544 149 G HA2 0.067 4.027 3.960 -0.001 0.000 0.242 149 G HA3 0.067 4.027 3.960 -0.001 0.000 0.242 149 G C 0.759 175.668 174.900 0.016 0.000 1.247 149 G CA -0.605 44.502 45.100 0.012 0.000 0.840 149 G HN 0.017 nan 8.290 nan 0.000 0.578 150 K N 0.674 121.080 120.400 0.009 0.000 2.063 150 K HA -0.140 4.179 4.320 -0.001 0.000 0.208 150 K C 2.427 179.030 176.600 0.006 0.000 1.048 150 K CA 0.951 57.244 56.287 0.010 0.000 0.928 150 K CB -0.243 32.259 32.500 0.003 0.000 0.713 150 K HN 0.359 nan 8.250 nan 0.000 0.442 151 L N 1.362 122.582 121.223 -0.005 0.000 1.971 151 L HA -0.240 4.099 4.340 -0.001 0.000 0.215 151 L C 2.299 179.147 176.870 -0.035 0.000 1.072 151 L CA 2.162 56.990 54.840 -0.020 0.000 0.758 151 L CB -0.777 41.269 42.059 -0.023 0.000 0.889 151 L HN 0.169 nan 8.230 nan 0.000 0.433 152 A N -0.765 122.037 122.820 -0.029 0.000 1.908 152 A HA -0.190 4.130 4.320 -0.001 0.000 0.218 152 A C 2.269 179.828 177.584 -0.042 0.000 1.181 152 A CA 2.102 54.103 52.037 -0.061 0.000 0.627 152 A CB -0.988 18.005 19.000 -0.012 0.000 0.818 152 A HN 0.535 nan 8.150 nan 0.000 0.445 153 L N -0.545 120.723 121.223 0.074 0.000 2.217 153 L HA -0.166 4.174 4.340 -0.001 0.000 0.211 153 L C 2.327 179.310 176.870 0.188 0.000 1.107 153 L CA 1.321 56.277 54.840 0.194 0.000 0.783 153 L CB -0.332 41.792 42.059 0.108 0.000 0.919 153 L HN 0.686 nan 8.230 nan 0.000 0.442 154 Q N -0.450 119.388 119.800 0.062 0.000 2.280 154 Q HA 0.162 4.501 4.340 -0.001 0.000 0.202 154 Q C 0.932 176.928 176.000 -0.007 0.000 0.903 154 Q CA 0.686 56.515 55.803 0.043 0.000 0.948 154 Q CB 0.161 28.911 28.738 0.019 0.000 1.058 154 Q HN 0.197 nan 8.270 nan 0.000 0.493 155 A N -0.060 122.693 122.820 -0.112 0.000 2.500 155 A HA 0.221 4.541 4.320 -0.001 0.000 0.267 155 A C -0.415 177.006 177.584 -0.273 0.000 1.290 155 A CA -0.529 51.390 52.037 -0.196 0.000 0.928 155 A CB -0.177 18.681 19.000 -0.237 0.000 1.066 155 A HN 0.395 nan 8.150 nan 0.000 0.516 156 H N -1.383 117.688 119.070 0.001 0.000 2.525 156 H HA 0.433 4.989 4.556 -0.001 0.000 0.340 156 H C 1.228 176.562 175.328 0.009 0.000 1.168 156 H CA 0.252 56.302 56.048 0.003 0.000 1.247 156 H CB 1.363 31.126 29.762 0.002 0.000 1.568 156 H HN 0.430 nan 8.280 nan 0.000 0.536 157 G N 1.787 110.672 108.800 0.141 0.000 2.179 157 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.257 157 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.257 157 G C -0.188 174.750 174.900 0.064 0.000 1.010 157 G CA 0.658 45.811 45.100 0.088 0.000 0.736 157 G HN 0.683 nan 8.290 nan 0.000 0.513 158 D N 0.281 120.716 120.400 0.058 0.000 2.462 158 D HA 0.403 5.042 4.640 -0.001 0.000 0.245 158 D C 1.181 177.535 176.300 0.089 0.000 1.122 158 D CA -0.259 53.777 54.000 0.060 0.000 0.864 158 D CB 0.775 41.602 40.800 0.045 0.000 1.098 158 D HN 0.107 nan 8.370 nan 0.000 0.541 159 D N 2.911 123.375 120.400 0.106 0.000 2.392 159 D HA -0.117 4.522 4.640 -0.001 0.000 0.228 159 D C 0.842 177.310 176.300 0.281 0.000 1.003 159 D CA 0.418 54.513 54.000 0.158 0.000 0.917 159 D CB 0.052 40.927 40.800 0.125 0.000 0.890 159 D HN 0.356 nan 8.370 nan 0.000 0.532 160 R N -0.713 119.940 120.500 0.256 0.000 2.362 160 R HA 0.150 4.490 4.340 -0.001 0.000 0.227 160 R C 0.026 176.586 176.300 0.433 0.000 0.905 160 R CA -0.291 56.046 56.100 0.395 0.000 1.067 160 R CB 0.107 30.507 30.300 0.166 0.000 1.078 160 R HN -0.031 nan 8.270 nan 0.000 0.516 161 N N 1.252 120.090 118.700 0.229 0.000 2.483 161 N HA 0.110 4.850 4.740 -0.001 0.000 0.267 161 N C -1.648 173.799 175.510 -0.105 0.000 0.998 161 N CA -0.547 52.547 53.050 0.073 0.000 0.918 161 N CB 1.354 39.850 38.487 0.015 0.000 1.215 161 N HN -0.045 nan 8.380 nan 0.000 0.500 162 L N 4.636 125.656 121.223 -0.338 0.000 2.270 162 L HA 0.479 4.819 4.340 -0.001 0.000 0.286 162 L C -1.117 175.590 176.870 -0.273 0.000 1.059 162 L CA -0.698 53.831 54.840 -0.518 0.000 0.839 162 L CB 0.440 41.848 42.059 -1.086 0.000 1.221 162 L HN 0.464 nan 8.230 nan 0.000 0.431 163 L N 6.560 127.679 121.223 -0.174 0.000 2.265 163 L HA 0.458 4.798 4.340 -0.001 0.000 0.288 163 L C -1.022 175.831 176.870 -0.028 0.000 1.058 163 L CA 0.175 54.944 54.840 -0.118 0.000 0.809 163 L CB 0.674 42.640 42.059 -0.156 0.000 1.179 163 L HN 0.560 nan 8.230 nan 0.000 0.429 164 L N 7.091 128.314 121.223 0.000 0.000 2.445 164 L HA 0.373 4.712 4.340 -0.001 0.000 0.252 164 L C -0.422 176.466 176.870 0.030 0.000 1.105 164 L CA -0.415 54.498 54.840 0.121 0.000 0.943 164 L CB 0.774 42.916 42.059 0.139 0.000 1.277 164 L HN 0.539 nan 8.230 nan 0.000 0.465 165 L N 2.649 123.828 121.223 -0.074 0.000 2.456 165 L HA 0.147 4.487 4.340 -0.001 0.000 0.272 165 L C 0.482 177.216 176.870 -0.226 0.000 1.189 165 L CA -0.140 54.615 54.840 -0.142 0.000 0.846 165 L CB 0.613 42.573 42.059 -0.164 0.000 1.111 165 L HN 0.512 nan 8.230 nan 0.000 0.475 166 Q N 3.227 122.961 119.800 -0.109 0.000 2.199 166 Q HA 0.389 4.729 4.340 -0.001 0.000 0.232 166 Q C -2.142 173.799 176.000 -0.099 0.000 0.969 166 Q CA -2.058 53.698 55.803 -0.079 0.000 0.925 166 Q CB 0.150 28.901 28.738 0.022 0.000 1.198 166 Q HN 0.327 nan 8.270 nan 0.000 0.494 167 P HA -0.032 nan 4.420 nan 0.000 0.264 167 P C -0.012 177.276 177.300 -0.020 0.000 1.183 167 P CA 0.403 63.477 63.100 -0.043 0.000 0.763 167 P CB 0.476 32.183 31.700 0.011 0.000 0.807 168 A N 3.846 126.650 122.820 -0.026 0.000 1.948 168 A HA -0.199 4.121 4.320 -0.001 0.000 0.220 168 A C 1.851 179.438 177.584 0.006 0.000 1.177 168 A CA 2.380 54.410 52.037 -0.012 0.000 0.636 168 A CB -1.731 17.261 19.000 -0.013 0.000 0.815 168 A HN 0.527 nan 8.150 nan 0.000 0.449 169 V N -1.204 118.717 119.914 0.012 0.000 3.078 169 V HA -0.112 4.007 4.120 -0.001 0.000 0.265 169 V C 2.138 178.252 176.094 0.034 0.000 1.122 169 V CA 2.049 64.362 62.300 0.021 0.000 1.141 169 V CB -1.285 30.549 31.823 0.019 0.000 0.735 169 V HN 0.721 nan 8.190 nan 0.000 0.498 170 S N 0.552 116.277 115.700 0.042 0.000 2.561 170 S HA 0.008 4.478 4.470 -0.001 0.000 0.225 170 S C 1.209 175.846 174.600 0.060 0.000 0.977 170 S CA 0.566 58.806 58.200 0.066 0.000 0.926 170 S CB -1.044 62.210 63.200 0.090 0.000 0.769 170 S HN 0.607 nan 8.310 nan 0.000 0.533 171 N N 3.625 122.349 118.700 0.040 0.000 2.892 171 N HA 0.051 4.791 4.740 -0.001 0.000 0.300 171 N C -1.204 174.326 175.510 0.034 0.000 1.211 171 N CA -0.070 53.000 53.050 0.033 0.000 1.158 171 N CB -0.850 37.649 38.487 0.020 0.000 1.455 171 N HN 0.256 nan 8.380 nan 0.000 0.524 172 D N 1.342 121.769 120.400 0.046 0.000 2.531 172 D HA -0.045 4.595 4.640 -0.001 0.000 0.239 172 D C 0.881 177.202 176.300 0.036 0.000 1.144 172 D CA 0.185 54.215 54.000 0.049 0.000 0.869 172 D CB 0.948 41.787 40.800 0.065 0.000 1.160 172 D HN 0.513 nan 8.370 nan 0.000 0.484 173 A N 3.320 126.163 122.820 0.038 0.000 2.123 173 A HA 0.181 4.500 4.320 -0.001 0.000 0.214 173 A C 1.366 178.982 177.584 0.053 0.000 1.152 173 A CA 0.676 52.734 52.037 0.035 0.000 0.728 173 A CB -0.181 18.838 19.000 0.031 0.000 0.814 173 A HN 0.548 nan 8.150 nan 0.000 0.464 174 G N -1.977 106.863 108.800 0.068 0.000 2.614 174 G HA2 0.251 4.211 3.960 -0.001 0.000 0.239 174 G HA3 0.251 4.211 3.960 -0.001 0.000 0.239 174 G C 0.514 175.498 174.900 0.140 0.000 1.240 174 G CA -0.069 45.094 45.100 0.104 0.000 0.842 174 G HN 0.273 nan 8.290 nan 0.000 0.584 175 F N 2.042 122.000 119.950 0.014 0.000 2.102 175 F HA 0.132 4.659 4.527 -0.000 0.000 0.298 175 F C 1.881 177.690 175.800 0.014 0.000 1.105 175 F CA 1.401 59.409 58.000 0.012 0.000 1.239 175 F CB -0.153 38.853 39.000 0.010 0.000 0.991 175 F HN 0.533 nan 8.300 nan 0.000 0.474 179 S N 2.494 118.320 115.700 0.211 0.000 2.419 179 S HA -0.078 4.392 4.470 -0.001 0.000 0.233 179 S C 2.257 177.005 174.600 0.247 0.000 1.016 179 S CA 1.887 60.227 58.200 0.234 0.000 0.974 179 S CB -1.038 62.241 63.200 0.131 0.000 0.786 179 S HN 1.077 nan 8.310 nan 0.000 0.492 180 S N 1.708 117.528 115.700 0.199 0.000 2.356 180 S HA -0.118 4.352 4.470 -0.001 0.000 0.223 180 S C 1.597 176.321 174.600 0.207 0.000 1.032 180 S CA 1.006 59.310 58.200 0.174 0.000 1.005 180 S CB -1.192 62.087 63.200 0.132 0.000 0.867 180 S HN 0.544 nan 8.310 nan 0.000 0.449 181 F N 4.108 124.110 119.950 0.087 0.000 2.095 181 F HA -0.136 4.391 4.527 -0.001 0.000 0.298 181 F C 2.712 178.564 175.800 0.087 0.000 1.104 181 F CA 2.177 60.204 58.000 0.045 0.000 1.232 181 F CB -1.262 37.757 39.000 0.031 0.000 0.987 181 F HN 0.426 nan 8.300 nan 0.000 0.475 182 T N -2.023 112.571 114.554 0.066 0.000 2.737 182 T HA -0.093 4.257 4.350 -0.001 0.000 0.265 182 T C 1.746 176.485 174.700 0.065 0.000 1.038 182 T CA 0.876 63.017 62.100 0.068 0.000 1.144 182 T CB -1.064 68.153 68.868 0.582 0.000 0.866 182 T HN 0.279 nan 8.240 nan 0.000 0.434 187 T N -0.159 114.383 114.554 -0.020 0.000 2.684 187 T HA -0.154 4.195 4.350 -0.001 0.000 0.267 187 T C 1.486 176.207 174.700 0.035 0.000 1.036 187 T CA 2.471 64.580 62.100 0.015 0.000 1.148 187 T CB -0.427 68.504 68.868 0.105 0.000 0.863 187 T HN 0.498 nan 8.240 nan 0.000 0.436 188 T N 2.173 116.820 114.554 0.155 0.000 2.746 188 T HA -0.031 4.319 4.350 -0.001 0.000 0.267 188 T C 1.871 176.790 174.700 0.365 0.000 1.039 188 T CA 0.824 63.126 62.100 0.335 0.000 1.142 188 T CB -0.434 68.718 68.868 0.472 0.000 0.866 188 T HN 0.114 nan 8.240 nan 0.000 0.444 189 L N 0.883 122.241 121.223 0.225 0.000 2.056 189 L HA 0.101 4.441 4.340 -0.001 0.000 0.207 189 L C 2.114 179.042 176.870 0.098 0.000 1.078 189 L CA 1.500 56.464 54.840 0.206 0.000 0.749 189 L CB -0.703 41.288 42.059 -0.113 0.000 0.901 189 L HN 0.240 nan 8.230 nan 0.000 0.433 190 L N -1.939 119.211 121.223 -0.122 0.000 2.083 190 L HA -0.190 4.150 4.340 -0.001 0.000 0.209 190 L C 2.428 179.031 176.870 -0.444 0.000 1.083 190 L CA 0.874 55.444 54.840 -0.451 0.000 0.752 190 L CB -0.663 40.785 42.059 -1.017 0.000 0.899 190 L HN 0.098 nan 8.230 nan 0.000 0.433 191 V N -0.649 119.094 119.914 -0.286 0.000 2.295 191 V HA -0.281 3.838 4.120 -0.001 0.000 0.246 191 V C 1.911 177.828 176.094 -0.295 0.000 1.049 191 V CA 2.039 64.173 62.300 -0.277 0.000 1.024 191 V CB -0.454 31.071 31.823 -0.497 0.000 0.648 191 V HN 0.281 nan 8.190 nan 0.000 0.447 192 F N -1.001 118.942 119.950 -0.010 0.000 2.731 192 F HA 0.292 4.818 4.527 -0.001 0.000 0.298 192 F C 0.862 176.708 175.800 0.077 0.000 1.106 192 F CA -0.769 57.156 58.000 -0.125 0.000 1.329 192 F CB 0.021 38.607 39.000 -0.690 0.000 1.100 192 F HN 0.085 nan 8.300 nan 0.000 0.592 193 D N 2.687 123.322 120.400 0.393 0.000 2.401 193 D HA 0.045 4.685 4.640 -0.001 0.000 0.254 193 D C -1.755 174.683 176.300 0.231 0.000 1.192 193 D CA -1.947 52.312 54.000 0.432 0.000 0.885 193 D CB 1.162 42.218 40.800 0.427 0.000 1.147 193 D HN 0.003 nan 8.370 nan 0.000 0.478 194 P HA 0.022 nan 4.420 nan 0.000 0.249 194 P C 0.048 177.386 177.300 0.064 0.000 1.229 194 P CA -0.082 63.029 63.100 0.019 0.000 0.788 194 P CB -0.018 31.580 31.700 -0.170 0.000 1.072 195 T N 1.094 115.722 114.554 0.124 0.000 2.939 195 T HA 0.210 4.560 4.350 -0.001 0.000 0.319 195 T C 0.783 175.552 174.700 0.115 0.000 1.082 195 T CA 0.394 62.561 62.100 0.112 0.000 1.133 195 T CB 0.062 69.013 68.868 0.140 0.000 1.019 195 T HN 0.277 nan 8.240 nan 0.000 0.548 196 E N 1.708 121.962 120.200 0.091 0.000 2.415 196 E HA 0.172 4.522 4.350 -0.001 0.000 0.262 196 E C 0.606 177.300 176.600 0.157 0.000 1.038 196 E CA -0.369 56.102 56.400 0.118 0.000 0.921 196 E CB -0.109 29.642 29.700 0.084 0.000 0.950 196 E HN 0.712 nan 8.360 nan 0.000 0.438 197 F N 1.836 121.836 119.950 0.083 0.000 2.126 197 F HA -0.060 4.467 4.527 -0.001 0.000 0.299 197 F C 2.476 178.349 175.800 0.122 0.000 1.096 197 F CA 2.408 60.481 58.000 0.121 0.000 1.255 197 F CB -0.475 38.576 39.000 0.086 0.000 0.997 197 F HN 0.577 nan 8.300 nan 0.000 0.479 198 A N -0.314 122.524 122.820 0.030 0.000 1.940 198 A HA -0.143 4.177 4.320 -0.001 0.000 0.219 198 A C 2.311 179.810 177.584 -0.140 0.000 1.176 198 A CA 2.006 53.999 52.037 -0.073 0.000 0.631 198 A CB -1.362 17.661 19.000 0.038 0.000 0.814 198 A HN 0.282 nan 8.150 nan 0.000 0.446 199 V N -0.030 119.828 119.914 -0.094 0.000 2.427 199 V HA -0.241 3.879 4.120 -0.001 0.000 0.248 199 V C 2.385 178.361 176.094 -0.196 0.000 1.051 199 V CA 2.239 64.468 62.300 -0.118 0.000 1.048 199 V CB -0.645 31.136 31.823 -0.071 0.000 0.666 199 V HN 0.547 nan 8.190 nan 0.000 0.456 200 K N 0.222 120.517 120.400 -0.174 0.000 2.097 200 K HA -0.135 4.185 4.320 -0.001 0.000 0.206 200 K C 2.402 178.901 176.600 -0.169 0.000 1.049 200 K CA 1.710 57.902 56.287 -0.158 0.000 0.933 200 K CB -0.303 32.224 32.500 0.044 0.000 0.717 200 K HN 0.398 nan 8.250 nan 0.000 0.442 201 S N 0.670 116.195 115.700 -0.291 0.000 2.356 201 S HA -0.189 4.281 4.470 -0.001 0.000 0.223 201 S C 2.105 176.563 174.600 -0.237 0.000 1.032 201 S CA 1.517 59.543 58.200 -0.290 0.000 1.005 201 S CB -0.204 62.795 63.200 -0.334 0.000 0.867 201 S HN 0.401 nan 8.310 nan 0.000 0.449 202 E N 1.635 121.711 120.200 -0.206 0.000 2.058 202 E HA -0.160 4.190 4.350 -0.001 0.000 0.194 202 E C 2.120 178.589 176.600 -0.218 0.000 0.997 202 E CA 1.264 57.558 56.400 -0.176 0.000 0.801 202 E CB -0.330 29.285 29.700 -0.143 0.000 0.746 202 E HN 0.613 nan 8.360 nan 0.000 0.450 203 R N -1.274 119.051 120.500 -0.291 0.000 2.075 203 R HA -0.027 4.313 4.340 -0.001 0.000 0.232 203 R C 2.385 178.499 176.300 -0.309 0.000 1.126 203 R CA 1.529 57.406 56.100 -0.372 0.000 0.963 203 R CB -0.660 29.200 30.300 -0.733 0.000 0.858 203 R HN 0.447 nan 8.270 nan 0.000 0.435 204 F N 2.624 122.333 119.950 -0.401 0.000 2.120 204 F HA -0.223 4.303 4.527 -0.001 0.000 0.300 204 F C 2.057 177.680 175.800 -0.295 0.000 1.095 204 F CA 1.588 59.348 58.000 -0.400 0.000 1.249 204 F CB -0.028 38.496 39.000 -0.793 0.000 0.995 204 F HN -0.086 nan 8.300 nan 0.000 0.480 205 E N 0.152 120.078 120.200 -0.457 0.000 2.110 205 E HA -0.139 4.210 4.350 -0.001 0.000 0.193 205 E C 2.559 178.951 176.600 -0.347 0.000 0.988 205 E CA 1.410 57.561 56.400 -0.414 0.000 0.804 205 E CB -0.800 28.779 29.700 -0.200 0.000 0.745 205 E HN 0.388 nan 8.360 nan 0.000 0.458 206 V N 0.845 120.598 119.914 -0.268 0.000 2.453 206 V HA -0.166 3.954 4.120 -0.001 0.000 0.247 206 V C 2.550 178.546 176.094 -0.163 0.000 1.048 206 V CA 0.891 63.085 62.300 -0.178 0.000 1.049 206 V CB -0.360 31.380 31.823 -0.138 0.000 0.672 206 V HN 0.042 nan 8.190 nan 0.000 0.457 207 V N 0.110 119.898 119.914 -0.211 0.000 2.282 207 V HA -0.295 3.825 4.120 -0.001 0.000 0.249 207 V C 2.586 178.634 176.094 -0.076 0.000 1.057 207 V CA 2.609 64.829 62.300 -0.133 0.000 1.032 207 V CB -0.727 30.967 31.823 -0.215 0.000 0.645 207 V HN 0.570 nan 8.190 nan 0.000 0.447 208 S N -0.247 115.274 115.700 -0.298 0.000 2.368 208 S HA -0.154 4.316 4.470 -0.001 0.000 0.224 208 S C 2.158 176.697 174.600 -0.101 0.000 1.029 208 S CA 1.641 59.726 58.200 -0.191 0.000 0.988 208 S CB -0.211 62.715 63.200 -0.457 0.000 0.838 208 S HN 0.639 nan 8.310 nan 0.000 0.462 209 S N 1.641 117.266 115.700 -0.126 0.000 2.414 209 S HA 0.169 4.639 4.470 -0.001 0.000 0.227 209 S C 1.772 176.360 174.600 -0.020 0.000 1.022 209 S CA 0.507 58.666 58.200 -0.068 0.000 0.958 209 S CB -0.305 62.853 63.200 -0.070 0.000 0.797 209 S HN 0.341 nan 8.310 nan 0.000 0.493 210 L N 1.271 122.492 121.223 -0.004 0.000 2.083 210 L HA -0.116 4.223 4.340 -0.001 0.000 0.209 210 L C 2.802 179.722 176.870 0.083 0.000 1.083 210 L CA 1.201 56.066 54.840 0.041 0.000 0.752 210 L CB -0.704 41.382 42.059 0.046 0.000 0.899 210 L HN 0.335 nan 8.230 nan 0.000 0.433 211 A N 0.199 123.089 122.820 0.116 0.000 1.898 211 A HA -0.183 4.137 4.320 -0.001 0.000 0.216 211 A C 2.371 179.965 177.584 0.016 0.000 1.181 211 A CA 1.267 53.389 52.037 0.142 0.000 0.620 211 A CB -0.426 18.752 19.000 0.296 0.000 0.819 211 A HN 0.313 nan 8.150 nan 0.000 0.442 212 R N -0.375 120.114 120.500 -0.018 0.000 2.105 212 R HA -0.116 4.223 4.340 -0.001 0.000 0.239 212 R C 2.335 178.634 176.300 -0.002 0.000 1.135 212 R CA 1.614 57.694 56.100 -0.034 0.000 0.967 212 R CB -0.294 29.988 30.300 -0.031 0.000 0.861 212 R HN 0.393 nan 8.270 nan 0.000 0.442 213 K N 0.102 120.514 120.400 0.021 0.000 2.097 213 K HA -0.028 4.292 4.320 -0.001 0.000 0.205 213 K C 2.193 178.828 176.600 0.058 0.000 1.050 213 K CA 1.105 57.416 56.287 0.039 0.000 0.938 213 K CB -0.580 31.945 32.500 0.042 0.000 0.718 213 K HN 0.080 nan 8.250 nan 0.000 0.442 214 V N 1.373 121.331 119.914 0.073 0.000 2.295 214 V HA -0.194 3.925 4.120 -0.001 0.000 0.246 214 V C 2.238 178.347 176.094 0.025 0.000 1.049 214 V CA 1.805 64.166 62.300 0.102 0.000 1.024 214 V CB -0.535 31.387 31.823 0.165 0.000 0.648 214 V HN 0.308 nan 8.190 nan 0.000 0.447 215 L N -0.322 120.864 121.223 -0.062 0.000 2.083 215 L HA -0.173 4.167 4.340 -0.001 0.000 0.209 215 L C 2.340 179.222 176.870 0.020 0.000 1.083 215 L CA 1.446 56.172 54.840 -0.190 0.000 0.752 215 L CB -0.727 41.092 42.059 -0.400 0.000 0.899 215 L HN 0.327 nan 8.230 nan 0.000 0.433 216 D N 0.378 120.811 120.400 0.055 0.000 2.178 216 D HA -0.136 4.503 4.640 -0.001 0.000 0.201 216 D C 1.285 177.639 176.300 0.090 0.000 0.980 216 D CA 1.273 55.329 54.000 0.093 0.000 0.842 216 D CB 0.002 40.840 40.800 0.063 0.000 0.948 216 D HN 0.273 nan 8.370 nan 0.000 0.472 217 K N 0.541 120.987 120.400 0.077 0.000 2.969 217 K HA 0.365 4.684 4.320 -0.001 0.000 0.222 217 K C 1.015 177.657 176.600 0.071 0.000 1.172 217 K CA -0.257 56.075 56.287 0.076 0.000 1.192 217 K CB 0.997 33.547 32.500 0.083 0.000 1.111 217 K HN -0.066 nan 8.250 nan 0.000 0.457 218 A N 1.286 124.158 122.820 0.085 0.000 2.019 218 A HA -0.189 4.131 4.320 -0.001 0.000 0.219 218 A C 2.205 179.825 177.584 0.060 0.000 1.164 218 A CA 1.848 53.930 52.037 0.076 0.000 0.644 218 A CB -0.253 18.846 19.000 0.166 0.000 0.805 218 A HN 0.441 nan 8.150 nan 0.000 0.449 219 E N 0.177 120.417 120.200 0.067 0.000 2.153 219 E HA -0.227 4.123 4.350 -0.001 0.000 0.194 219 E C 1.244 177.873 176.600 0.048 0.000 0.988 219 E CA 1.285 57.718 56.400 0.055 0.000 0.811 219 E CB -1.052 28.676 29.700 0.047 0.000 0.746 219 E HN 0.720 nan 8.360 nan 0.000 0.466 220 D N 0.536 120.969 120.400 0.054 0.000 2.117 220 D HA -0.056 4.583 4.640 -0.001 0.000 0.198 220 D C 2.107 178.445 176.300 0.063 0.000 0.982 220 D CA 1.469 55.512 54.000 0.072 0.000 0.828 220 D CB -0.429 40.436 40.800 0.109 0.000 0.967 220 D HN 0.367 nan 8.370 nan 0.000 0.464 221 V N 0.956 120.862 119.914 -0.014 0.000 2.358 221 V HA -0.234 3.886 4.120 -0.001 0.000 0.246 221 V C 2.350 178.456 176.094 0.021 0.000 1.047 221 V CA 1.429 63.684 62.300 -0.075 0.000 1.035 221 V CB -0.447 31.226 31.823 -0.251 0.000 0.658 221 V HN 0.093 nan 8.190 nan 0.000 0.452 222 K N 0.772 121.186 120.400 0.023 0.000 2.063 222 K HA -0.207 4.113 4.320 -0.001 0.000 0.208 222 K C 1.959 178.587 176.600 0.046 0.000 1.048 222 K CA 1.674 57.981 56.287 0.034 0.000 0.928 222 K CB -0.333 32.198 32.500 0.051 0.000 0.713 222 K HN 0.363 nan 8.250 nan 0.000 0.442 223 E N 0.033 120.265 120.200 0.054 0.000 2.274 223 E HA -0.102 4.248 4.350 -0.001 0.000 0.194 223 E C 1.809 178.459 176.600 0.085 0.000 0.996 223 E CA 0.507 56.942 56.400 0.058 0.000 0.840 223 E CB -0.173 29.556 29.700 0.049 0.000 0.772 223 E HN 0.263 nan 8.360 nan 0.000 0.491 224 L N 0.149 121.441 121.223 0.114 0.000 2.095 224 L HA -0.077 4.262 4.340 -0.001 0.000 0.204 224 L C 2.172 179.157 176.870 0.191 0.000 1.080 224 L CA 0.982 55.919 54.840 0.163 0.000 0.759 224 L CB -0.297 41.911 42.059 0.249 0.000 0.914 224 L HN -0.123 nan 8.230 nan 0.000 0.439 225 V N -0.159 119.821 119.914 0.109 0.000 2.594 225 V HA -0.262 3.857 4.120 -0.001 0.000 0.253 225 V C 1.901 178.108 176.094 0.188 0.000 1.069 225 V CA 1.716 64.062 62.300 0.076 0.000 1.082 225 V CB -0.811 30.924 31.823 -0.147 0.000 0.680 225 V HN 0.446 nan 8.190 nan 0.000 0.469 226 D N -0.116 120.353 120.400 0.116 0.000 2.310 226 D HA 0.028 4.667 4.640 -0.001 0.000 0.212 226 D C 0.917 177.282 176.300 0.107 0.000 0.965 226 D CA 0.422 54.469 54.000 0.079 0.000 0.879 226 D CB -0.121 40.709 40.800 0.050 0.000 0.921 226 D HN 0.343 nan 8.370 nan 0.000 0.510 227 L N 0.700 122.043 121.223 0.200 0.000 2.476 227 L HA 0.049 4.388 4.340 -0.001 0.000 0.264 227 L C 0.705 177.726 176.870 0.253 0.000 1.224 227 L CA -0.290 54.678 54.840 0.214 0.000 0.821 227 L CB 0.328 42.524 42.059 0.228 0.000 1.101 227 L HN -0.180 nan 8.230 nan 0.000 0.488 228 D N 1.782 122.283 120.400 0.168 0.000 2.380 228 D HA 0.373 5.013 4.640 -0.001 0.000 0.230 228 D C -1.061 175.346 176.300 0.177 0.000 1.154 228 D CA -0.030 54.018 54.000 0.079 0.000 0.859 228 D CB 0.088 40.910 40.800 0.037 0.000 1.045 228 D HN 0.260 nan 8.370 nan 0.000 0.495 229 F N 1.661 121.621 119.950 0.017 0.000 2.654 229 F HA 0.469 4.995 4.527 -0.001 0.000 0.308 229 F C -0.395 175.421 175.800 0.027 0.000 1.108 229 F CA -1.086 56.930 58.000 0.028 0.000 0.957 229 F CB 0.868 39.898 39.000 0.050 0.000 1.309 229 F HN 0.072 nan 8.300 nan 0.000 0.446 230 N N 0.346 119.142 118.700 0.161 0.000 2.184 230 N HA 0.277 5.016 4.740 -0.001 0.000 0.234 230 N C -0.906 174.722 175.510 0.197 0.000 1.282 230 N CA -0.508 52.595 53.050 0.088 0.000 0.877 230 N CB 0.501 38.988 38.487 0.000 0.000 1.184 230 N HN 0.723 nan 8.380 nan 0.000 0.510 231 R N -0.017 120.657 120.500 0.290 0.000 2.628 231 R HA 0.672 5.012 4.340 -0.001 0.000 0.288 231 R C -1.523 174.889 176.300 0.187 0.000 0.980 231 R CA -0.809 55.412 56.100 0.202 0.000 0.891 231 R CB 2.813 33.188 30.300 0.124 0.000 1.188 231 R HN -0.119 nan 8.270 nan 0.000 0.450 232 V N 4.796 124.785 119.914 0.126 0.000 2.531 232 V HA 0.503 4.622 4.120 -0.001 0.000 0.301 232 V C -0.428 175.629 176.094 -0.062 0.000 1.034 232 V CA -0.662 61.624 62.300 -0.023 0.000 0.865 232 V CB 2.105 33.965 31.823 0.061 0.000 0.995 232 V HN 0.617 nan 8.190 nan 0.000 0.424 233 I N 4.890 125.331 120.570 -0.215 0.000 2.389 233 I HA 0.464 4.634 4.170 -0.001 0.000 0.288 233 I C -1.162 174.702 176.117 -0.422 0.000 0.999 233 I CA -0.572 60.600 61.300 -0.214 0.000 1.129 233 I CB 1.523 39.405 38.000 -0.197 0.000 1.288 233 I HN 0.493 nan 8.210 nan 0.000 0.444 234 Y N 6.402 126.534 120.300 -0.279 0.000 2.342 234 Y HA 0.616 5.165 4.550 -0.001 0.000 0.334 234 Y C -0.163 175.539 175.900 -0.330 0.000 1.067 234 Y CA -0.525 57.344 58.100 -0.386 0.000 1.128 234 Y CB 1.482 39.717 38.460 -0.375 0.000 1.200 234 Y HN 0.301 nan 8.280 nan 0.000 0.464 235 L N 2.732 123.811 121.223 -0.239 0.000 2.362 235 L HA 0.946 5.286 4.340 -0.001 0.000 0.271 235 L C -0.011 176.869 176.870 0.016 0.000 1.002 235 L CA -0.859 53.894 54.840 -0.146 0.000 0.818 235 L CB 2.315 44.198 42.059 -0.292 0.000 1.298 235 L HN 0.800 nan 8.230 nan 0.000 0.420 236 G N 0.952 109.872 108.800 0.200 0.000 2.702 236 G HA2 0.646 4.606 3.960 -0.001 0.000 0.296 236 G HA3 0.646 4.606 3.960 -0.001 0.000 0.296 236 G C -1.754 173.398 174.900 0.419 0.000 1.463 236 G CA -0.282 45.037 45.100 0.366 0.000 0.890 236 G HN 0.749 nan 8.290 nan 0.000 0.534 237 A N 0.175 123.237 122.820 0.403 0.000 2.279 237 A HA 0.965 5.284 4.320 -0.001 0.000 0.303 237 A C 1.372 179.111 177.584 0.258 0.000 1.108 237 A CA 0.942 53.155 52.037 0.294 0.000 0.830 237 A CB 0.595 19.726 19.000 0.218 0.000 1.106 237 A HN 2.779 nan 8.150 nan 0.000 0.493 238 G N 1.124 109.992 108.800 0.114 0.000 2.622 238 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.307 238 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.307 238 G C -0.888 173.972 174.900 -0.067 0.000 1.226 238 G CA 0.493 45.591 45.100 -0.002 0.000 0.997 238 G HN 0.765 nan 8.290 nan 0.000 0.551 239 P HA 0.064 nan 4.420 nan 0.000 0.223 239 P C 1.493 178.612 177.300 -0.302 0.000 1.151 239 P CA 1.487 64.343 63.100 -0.407 0.000 0.787 239 P CB -0.188 31.079 31.700 -0.723 0.000 0.788 240 F N -2.072 117.926 119.950 0.080 0.000 2.748 240 F HA 0.091 4.618 4.527 -0.001 0.000 0.299 240 F C 2.155 178.097 175.800 0.237 0.000 1.154 240 F CA 0.015 58.095 58.000 0.135 0.000 1.446 240 F CB -1.279 37.856 39.000 0.226 0.000 1.112 240 F HN -0.160 nan 8.300 nan 0.000 0.584 241 F N 1.014 121.083 119.950 0.199 0.000 2.074 241 F HA 0.049 4.576 4.527 -0.001 0.000 0.293 241 F C 2.481 178.352 175.800 0.119 0.000 1.116 241 F CA 1.751 59.856 58.000 0.175 0.000 1.212 241 F CB -0.869 38.210 39.000 0.131 0.000 0.998 241 F HN -0.034 nan 8.300 nan 0.000 0.471 242 G N 0.461 109.379 108.800 0.196 0.000 2.442 242 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.219 242 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.219 242 G C 1.586 176.428 174.900 -0.096 0.000 1.141 242 G CA 1.096 46.200 45.100 0.006 0.000 0.763 242 G HN 0.411 nan 8.290 nan 0.000 0.554 243 L N 1.054 122.283 121.223 0.010 0.000 2.056 243 L HA 0.225 4.565 4.340 -0.001 0.000 0.207 243 L C 3.122 180.047 176.870 0.091 0.000 1.078 243 L CA 1.879 56.730 54.840 0.018 0.000 0.749 243 L CB -0.550 41.483 42.059 -0.043 0.000 0.901 243 L HN 0.229 nan 8.230 nan 0.000 0.433 244 A N -1.627 121.313 122.820 0.200 0.000 1.908 244 A HA -0.313 4.007 4.320 -0.001 0.000 0.218 244 A C 2.278 179.741 177.584 -0.201 0.000 1.181 244 A CA 1.921 54.007 52.037 0.081 0.000 0.627 244 A CB -1.094 17.969 19.000 0.105 0.000 0.818 244 A HN 0.698 nan 8.150 nan 0.000 0.445 245 H N -1.137 117.560 119.070 -0.622 0.000 2.319 245 H HA -0.200 4.355 4.556 -0.001 0.000 0.299 245 H C 2.260 177.048 175.328 -0.901 0.000 1.092 245 H CA 1.618 56.959 56.048 -1.180 0.000 1.302 245 H CB 0.157 28.913 29.762 -1.676 0.000 1.373 245 H HN 0.539 nan 8.280 nan 0.000 0.497 246 E N 0.768 120.608 120.200 -0.600 0.000 2.047 246 E HA -0.113 4.237 4.350 -0.001 0.000 0.191 246 E C 2.250 178.683 176.600 -0.279 0.000 0.987 246 E CA 1.341 57.513 56.400 -0.381 0.000 0.799 246 E CB -0.508 28.914 29.700 -0.463 0.000 0.752 246 E HN 0.508 nan 8.360 nan 0.000 0.449 247 A N 0.603 123.227 122.820 -0.327 0.000 1.908 247 A HA -0.285 4.035 4.320 -0.001 0.000 0.218 247 A C 2.180 179.521 177.584 -0.405 0.000 1.181 247 A CA 2.388 54.115 52.037 -0.517 0.000 0.627 247 A CB -0.919 17.407 19.000 -1.123 0.000 0.818 247 A HN 0.498 nan 8.150 nan 0.000 0.445 248 Q N -0.674 118.977 119.800 -0.249 0.000 2.172 248 Q HA -0.010 4.329 4.340 -0.001 0.000 0.200 248 Q C 1.711 177.762 176.000 0.086 0.000 0.964 248 Q CA 1.572 57.422 55.803 0.078 0.000 0.855 248 Q CB -0.710 28.137 28.738 0.181 0.000 0.918 248 Q HN 0.430 nan 8.270 nan 0.000 0.444 249 L N 0.386 121.626 121.223 0.028 0.000 2.093 249 L HA -0.079 4.261 4.340 -0.001 0.000 0.208 249 L C 1.837 178.759 176.870 0.087 0.000 1.085 249 L CA 1.765 56.656 54.840 0.086 0.000 0.755 249 L CB -0.374 41.758 42.059 0.121 0.000 0.904 249 L HN 0.059 nan 8.230 nan 0.000 0.435 250 K N -0.327 120.102 120.400 0.048 0.000 2.063 250 K HA -0.170 4.149 4.320 -0.001 0.000 0.208 250 K C 2.211 178.886 176.600 0.124 0.000 1.048 250 K CA 1.970 58.305 56.287 0.079 0.000 0.928 250 K CB -0.579 31.956 32.500 0.060 0.000 0.713 250 K HN 0.436 nan 8.250 nan 0.000 0.442 251 I N 0.656 121.323 120.570 0.162 0.000 2.716 251 I HA -0.151 4.019 4.170 -0.001 0.000 0.259 251 I C 1.966 178.175 176.117 0.154 0.000 1.172 251 I CA 0.372 61.792 61.300 0.201 0.000 1.478 251 I CB 0.163 38.364 38.000 0.335 0.000 1.104 251 I HN 0.032 nan 8.210 nan 0.000 0.439 252 L N 0.274 121.582 121.223 0.142 0.000 1.994 252 L HA -0.229 4.111 4.340 -0.001 0.000 0.208 252 L C 2.426 179.350 176.870 0.090 0.000 1.071 252 L CA 1.673 56.584 54.840 0.117 0.000 0.745 252 L CB -0.615 41.521 42.059 0.128 0.000 0.892 252 L HN 0.237 nan 8.230 nan 0.000 0.431 253 E N 0.024 120.289 120.200 0.109 0.000 2.031 253 E HA -0.223 4.127 4.350 -0.001 0.000 0.193 253 E C 2.238 178.822 176.600 -0.027 0.000 0.994 253 E CA 1.217 57.683 56.400 0.110 0.000 0.800 253 E CB -0.127 29.719 29.700 0.243 0.000 0.752 253 E HN 0.445 nan 8.360 nan 0.000 0.447 254 L N 0.520 121.749 121.223 0.010 0.000 2.395 254 L HA -0.047 4.293 4.340 -0.001 0.000 0.218 254 L C 2.320 179.160 176.870 -0.049 0.000 1.130 254 L CA 1.154 55.968 54.840 -0.042 0.000 0.826 254 L CB -0.348 41.719 42.059 0.013 0.000 0.941 254 L HN 0.254 nan 8.230 nan 0.000 0.451 255 T N -3.799 110.748 114.554 -0.012 0.000 3.105 255 T HA 0.423 4.772 4.350 -0.001 0.000 0.253 255 T C 1.043 175.726 174.700 -0.029 0.000 1.047 255 T CA 0.258 62.347 62.100 -0.018 0.000 0.944 255 T CB 0.422 69.299 68.868 0.016 0.000 1.016 255 T HN 0.249 nan 8.240 nan 0.000 0.544 256 A N 0.598 123.392 122.820 -0.044 0.000 2.745 256 A HA 0.142 4.462 4.320 -0.001 0.000 0.296 256 A C 1.762 179.347 177.584 0.001 0.000 1.500 256 A CA 0.919 52.932 52.037 -0.040 0.000 0.766 256 A CB -2.351 16.610 19.000 -0.064 0.000 1.030 256 A HN 2.184 nan 8.150 nan 0.000 0.489 257 G N -2.053 106.763 108.800 0.027 0.000 2.155 257 G HA2 -0.383 3.577 3.960 -0.001 0.000 0.257 257 G HA3 -0.383 3.577 3.960 -0.001 0.000 0.257 257 G C 0.622 175.544 174.900 0.037 0.000 0.983 257 G CA 1.237 46.365 45.100 0.046 0.000 0.676 257 G HN 1.108 nan 8.290 nan 0.000 0.528 258 Q N -1.112 118.700 119.800 0.020 0.000 2.297 258 Q HA 0.195 4.534 4.340 -0.001 0.000 0.204 258 Q C 0.867 176.879 176.000 0.019 0.000 0.962 258 Q CA 1.042 56.848 55.803 0.006 0.000 0.879 258 Q CB 0.415 29.140 28.738 -0.021 0.000 0.947 258 Q HN 0.470 nan 8.270 nan 0.000 0.462 259 V N 1.120 121.067 119.914 0.054 0.000 2.384 259 V HA 0.463 4.583 4.120 -0.001 0.000 0.287 259 V C -0.230 175.936 176.094 0.121 0.000 1.020 259 V CA -0.746 61.617 62.300 0.105 0.000 0.850 259 V CB 1.213 33.143 31.823 0.179 0.000 0.987 259 V HN 0.140 nan 8.190 nan 0.000 0.436 260 A N 4.412 127.300 122.820 0.113 0.000 2.322 260 A HA 0.868 5.188 4.320 -0.001 0.000 0.269 260 A C 0.458 178.117 177.584 0.126 0.000 1.094 260 A CA 0.206 52.307 52.037 0.106 0.000 0.807 260 A CB 0.809 19.859 19.000 0.083 0.000 1.047 260 A HN 1.007 nan 8.150 nan 0.000 0.487 264 E N 0.719 120.846 120.200 -0.122 0.000 2.447 264 E HA 0.501 4.851 4.350 -0.001 0.000 0.279 264 E C -1.369 175.405 176.600 0.290 0.000 1.053 264 E CA -0.408 56.060 56.400 0.113 0.000 0.840 264 E CB 2.274 32.077 29.700 0.172 0.000 1.409 264 E HN 0.797 nan 8.360 nan 0.000 0.461 265 S N -0.187 115.785 115.700 0.454 0.000 2.616 265 S HA 0.442 4.912 4.470 -0.001 0.000 0.277 265 S C -2.047 172.666 174.600 0.189 0.000 1.234 265 S CA -1.037 57.357 58.200 0.323 0.000 1.028 265 S CB 1.876 65.220 63.200 0.240 0.000 0.988 265 S HN 0.151 nan 8.310 nan 0.000 0.522 266 P HA -0.105 nan 4.420 nan 0.000 0.215 266 P C 1.492 178.906 177.300 0.190 0.000 1.157 266 P CA 0.861 64.029 63.100 0.114 0.000 0.874 266 P CB -0.099 31.651 31.700 0.084 0.000 0.790 267 V N -0.405 119.604 119.914 0.158 0.000 2.453 267 V HA -0.104 4.015 4.120 -0.001 0.000 0.247 267 V C 2.557 178.778 176.094 0.212 0.000 1.048 267 V CA 2.324 64.721 62.300 0.162 0.000 1.049 267 V CB -1.902 29.964 31.823 0.073 0.000 0.672 267 V HN 0.177 nan 8.190 nan 0.000 0.457 268 G N -0.836 108.074 108.800 0.182 0.000 2.443 268 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.219 268 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.219 268 G C 1.492 176.557 174.900 0.274 0.000 1.131 268 G CA 0.582 45.799 45.100 0.195 0.000 0.775 268 G HN 0.446 nan 8.290 nan 0.000 0.547 269 F N 1.826 121.833 119.950 0.096 0.000 2.161 269 F HA -0.052 4.475 4.527 -0.001 0.000 0.300 269 F C 2.695 178.518 175.800 0.038 0.000 1.089 269 F CA 1.190 59.221 58.000 0.051 0.000 1.282 269 F CB -0.113 38.903 39.000 0.027 0.000 1.010 269 F HN 0.048 nan 8.300 nan 0.000 0.485 270 R N -1.112 119.409 120.500 0.036 0.000 2.148 270 R HA -0.100 4.239 4.340 -0.001 0.000 0.227 270 R C 0.901 177.065 176.300 -0.226 0.000 1.103 270 R CA 0.998 56.995 56.100 -0.172 0.000 0.983 270 R CB -0.600 29.599 30.300 -0.169 0.000 0.874 270 R HN 0.384 nan 8.270 nan 0.000 0.451 271 H N -0.382 118.645 119.070 -0.070 0.000 2.989 271 H HA 0.128 4.684 4.556 -0.001 0.000 0.284 271 H C 0.990 176.275 175.328 -0.073 0.000 1.440 271 H CA 0.740 56.755 56.048 -0.056 0.000 1.209 271 H CB 0.392 30.140 29.762 -0.024 0.000 1.453 271 H HN 0.542 nan 8.280 nan 0.000 0.550 272 G N 1.123 109.880 108.800 -0.072 0.000 2.799 272 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.200 272 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.200 272 G C -1.206 173.611 174.900 -0.138 0.000 1.206 272 G CA -0.315 44.735 45.100 -0.082 0.000 0.827 272 G HN 0.293 nan 8.290 nan 0.000 0.511 273 P HA 0.022 nan 4.420 nan 0.000 0.219 273 P C 1.478 178.581 177.300 -0.329 0.000 1.146 273 P CA 1.554 64.582 63.100 -0.121 0.000 0.808 273 P CB -0.102 31.621 31.700 0.038 0.000 0.779 274 K N -0.082 119.849 120.400 -0.781 0.000 2.281 274 K HA -0.112 4.207 4.320 -0.001 0.000 0.203 274 K C 1.748 178.103 176.600 -0.407 0.000 1.046 274 K CA 1.144 56.783 56.287 -1.080 0.000 0.938 274 K CB -0.300 31.622 32.500 -0.963 0.000 0.737 274 K HN 0.029 nan 8.250 nan 0.000 0.458 275 S N 1.149 116.699 115.700 -0.251 0.000 2.420 275 S HA -0.174 4.296 4.470 -0.001 0.000 0.237 275 S C 1.558 176.119 174.600 -0.065 0.000 1.023 275 S CA 1.001 59.126 58.200 -0.126 0.000 0.991 275 S CB -0.193 62.954 63.200 -0.089 0.000 0.792 275 S HN 0.304 nan 8.310 nan 0.000 0.488 276 L N 1.526 122.727 121.223 -0.038 0.000 2.275 276 L HA 0.178 4.518 4.340 -0.001 0.000 0.215 276 L C 0.475 177.368 176.870 0.038 0.000 1.119 276 L CA 0.845 55.697 54.840 0.019 0.000 0.790 276 L CB -0.508 41.586 42.059 0.059 0.000 0.919 276 L HN 0.219 nan 8.230 nan 0.000 0.443 277 I N 1.544 122.140 120.570 0.043 0.000 2.752 277 I HA -0.079 4.091 4.170 -0.001 0.000 0.289 277 I C 0.176 176.310 176.117 0.029 0.000 1.197 277 I CA 0.275 61.609 61.300 0.057 0.000 1.432 277 I CB -0.106 37.934 38.000 0.066 0.000 1.359 277 I HN 0.486 nan 8.210 nan 0.000 0.571 278 N N 3.764 122.487 118.700 0.037 0.000 3.278 278 N HA 0.172 4.912 4.740 -0.001 0.000 0.307 278 N C -0.086 175.445 175.510 0.035 0.000 1.551 278 N CA -0.789 52.279 53.050 0.029 0.000 0.794 278 N CB 0.230 38.734 38.487 0.029 0.000 1.770 278 N HN 0.465 nan 8.380 nan 0.000 0.612 279 D N -1.541 118.879 120.400 0.032 0.000 2.348 279 D HA -0.056 4.584 4.640 -0.001 0.000 0.216 279 D C -0.296 176.038 176.300 0.056 0.000 0.970 279 D CA 0.709 54.730 54.000 0.036 0.000 0.889 279 D CB -0.475 40.341 40.800 0.027 0.000 0.912 279 D HN 0.450 nan 8.370 nan 0.000 0.524 280 N N -0.125 118.618 118.700 0.071 0.000 2.321 280 N HA 0.079 4.818 4.740 -0.001 0.000 0.242 280 N C -0.688 174.917 175.510 0.158 0.000 1.141 280 N CA 0.059 53.177 53.050 0.114 0.000 0.864 280 N CB 0.982 39.522 38.487 0.088 0.000 1.100 280 N HN 0.060 nan 8.380 nan 0.000 0.510 281 T N 0.245 114.861 114.554 0.104 0.000 2.797 281 T HA 0.412 4.762 4.350 -0.001 0.000 0.279 281 T C 0.171 174.864 174.700 -0.012 0.000 0.991 281 T CA -0.400 61.744 62.100 0.072 0.000 0.979 281 T CB 2.532 71.428 68.868 0.048 0.000 0.943 281 T HN -0.278 nan 8.240 nan 0.000 0.444 282 V N 3.871 123.710 119.914 -0.125 0.000 2.398 282 V HA 0.452 4.572 4.120 -0.001 0.000 0.286 282 V C -0.175 175.721 176.094 -0.331 0.000 1.026 282 V CA -0.670 61.464 62.300 -0.278 0.000 0.868 282 V CB 1.681 33.199 31.823 -0.508 0.000 0.982 282 V HN 0.700 nan 8.190 nan 0.000 0.443 283 V N 6.773 126.493 119.914 -0.323 0.000 2.384 283 V HA 0.530 4.650 4.120 -0.001 0.000 0.287 283 V C -0.466 175.325 176.094 -0.505 0.000 1.020 283 V CA -0.505 61.554 62.300 -0.401 0.000 0.850 283 V CB 1.479 33.130 31.823 -0.287 0.000 0.987 283 V HN 0.626 nan 8.190 nan 0.000 0.436 284 L N 5.618 126.414 121.223 -0.711 0.000 2.346 284 L HA 0.710 5.050 4.340 -0.001 0.000 0.276 284 L C -0.421 176.040 176.870 -0.681 0.000 1.006 284 L CA -0.461 53.918 54.840 -0.769 0.000 0.817 284 L CB 2.088 43.473 42.059 -1.124 0.000 1.272 284 L HN 0.364 nan 8.230 nan 0.000 0.421 285 V N 2.682 122.269 119.914 -0.545 0.000 2.448 285 V HA 0.401 4.521 4.120 -0.001 0.000 0.295 285 V C -0.619 175.212 176.094 -0.438 0.000 1.025 285 V CA -0.479 61.569 62.300 -0.420 0.000 0.859 285 V CB 1.446 33.101 31.823 -0.279 0.000 0.988 285 V HN 0.368 nan 8.190 nan 0.000 0.431 286 F N 3.389 123.138 119.950 -0.334 0.000 2.439 286 F HA 0.503 5.030 4.527 -0.000 0.000 0.356 286 F C 1.248 176.716 175.800 -0.554 0.000 1.161 286 F CA -0.701 56.938 58.000 -0.602 0.000 1.151 286 F CB 0.615 39.366 39.000 -0.416 0.000 1.222 286 F HN 0.557 nan 8.300 nan 0.000 0.558 287 G N 2.287 110.897 108.800 -0.316 0.000 2.380 287 G HA2 0.396 4.356 3.960 -0.001 0.000 0.262 287 G HA3 0.396 4.356 3.960 -0.001 0.000 0.262 287 G C 0.132 174.982 174.900 -0.083 0.000 1.243 287 G CA -0.561 44.458 45.100 -0.134 0.000 0.865 287 G HN 0.611 nan 8.290 nan 0.000 0.513 288 T N -0.923 113.677 114.554 0.076 0.000 2.899 288 T HA 0.403 4.753 4.350 -0.001 0.000 0.295 288 T C 1.292 176.105 174.700 0.188 0.000 1.033 288 T CA 0.299 62.551 62.100 0.253 0.000 1.084 288 T CB 1.522 70.578 68.868 0.314 0.000 0.979 288 T HN 0.691 nan 8.240 nan 0.000 0.532 289 T N -2.629 112.045 114.554 0.201 0.000 3.040 289 T HA 0.211 4.561 4.350 -0.001 0.000 0.266 289 T C 0.893 175.681 174.700 0.147 0.000 1.005 289 T CA 0.092 62.286 62.100 0.155 0.000 0.906 289 T CB -0.580 68.362 68.868 0.123 0.000 1.082 289 T HN 0.959 nan 8.240 nan 0.000 0.531 290 T N 0.540 115.192 114.554 0.163 0.000 2.916 290 T HA 0.195 4.545 4.350 -0.001 0.000 0.303 290 T C 0.637 175.435 174.700 0.163 0.000 1.025 290 T CA -0.393 61.801 62.100 0.157 0.000 1.142 290 T CB 0.834 69.805 68.868 0.173 0.000 0.947 290 T HN -0.098 nan 8.240 nan 0.000 0.544 291 D N 0.885 121.376 120.400 0.151 0.000 2.126 291 D HA -0.159 4.480 4.640 -0.001 0.000 0.190 291 D C 1.360 177.753 176.300 0.156 0.000 1.001 291 D CA 1.751 55.834 54.000 0.138 0.000 0.841 291 D CB -0.437 40.440 40.800 0.128 0.000 0.949 291 D HN 0.813 nan 8.370 nan 0.000 0.446 292 Y N 1.209 121.567 120.300 0.097 0.000 2.109 292 Y HA -0.186 4.364 4.550 -0.001 0.000 0.285 292 Y C 2.450 178.479 175.900 0.215 0.000 1.131 292 Y CA 2.073 60.251 58.100 0.130 0.000 1.121 292 Y CB -0.632 37.909 38.460 0.135 0.000 0.987 292 Y HN -0.098 nan 8.280 nan 0.000 0.495 293 T N 1.284 115.963 114.554 0.207 0.000 2.788 293 T HA -0.186 4.163 4.350 -0.001 0.000 0.268 293 T C 1.967 176.751 174.700 0.140 0.000 1.044 293 T CA 1.487 63.691 62.100 0.172 0.000 1.139 293 T CB -0.347 68.655 68.868 0.224 0.000 0.867 293 T HN 0.313 nan 8.240 nan 0.000 0.454 294 R N 1.376 121.937 120.500 0.101 0.000 2.105 294 R HA -0.123 4.217 4.340 -0.001 0.000 0.239 294 R C 2.172 178.447 176.300 -0.043 0.000 1.135 294 R CA 1.411 57.545 56.100 0.057 0.000 0.967 294 R CB -0.112 30.232 30.300 0.073 0.000 0.861 294 R HN 0.362 nan 8.270 nan 0.000 0.442 295 K N -0.671 119.651 120.400 -0.130 0.000 2.152 295 K HA -0.194 4.126 4.320 -0.001 0.000 0.206 295 K C 1.922 178.324 176.600 -0.330 0.000 1.048 295 K CA 1.764 57.878 56.287 -0.288 0.000 0.933 295 K CB -0.193 32.054 32.500 -0.421 0.000 0.721 295 K HN 0.314 nan 8.250 nan 0.000 0.447 296 Y N 1.395 121.595 120.300 -0.166 0.000 2.263 296 Y HA -0.143 4.407 4.550 -0.001 0.000 0.292 296 Y C 2.034 177.895 175.900 -0.066 0.000 1.130 296 Y CA 0.832 58.864 58.100 -0.114 0.000 1.179 296 Y CB -0.159 38.235 38.460 -0.110 0.000 0.998 296 Y HN 0.051 nan 8.280 nan 0.000 0.532 297 D N 0.303 120.757 120.400 0.089 0.000 2.104 297 D HA -0.183 4.457 4.640 -0.001 0.000 0.194 297 D C 2.208 178.491 176.300 -0.029 0.000 0.994 297 D CA 1.363 55.383 54.000 0.033 0.000 0.830 297 D CB -0.518 40.295 40.800 0.022 0.000 0.959 297 D HN 0.278 nan 8.370 nan 0.000 0.452 298 L N 0.794 121.966 121.223 -0.085 0.000 2.046 298 L HA -0.174 4.166 4.340 -0.001 0.000 0.208 298 L C 2.012 178.813 176.870 -0.116 0.000 1.077 298 L CA 1.012 55.769 54.840 -0.139 0.000 0.747 298 L CB -0.324 41.584 42.059 -0.251 0.000 0.896 298 L HN -0.054 nan 8.230 nan 0.000 0.432 299 D N -0.013 120.320 120.400 -0.112 0.000 2.097 299 D HA -0.197 4.443 4.640 -0.001 0.000 0.195 299 D C 2.163 178.441 176.300 -0.036 0.000 0.989 299 D CA 0.991 54.940 54.000 -0.086 0.000 0.827 299 D CB -0.162 40.580 40.800 -0.097 0.000 0.966 299 D HN 0.146 nan 8.370 nan 0.000 0.456 300 L N 1.018 122.240 121.223 -0.002 0.000 2.017 300 L HA -0.128 4.211 4.340 -0.001 0.000 0.208 300 L C 2.281 179.156 176.870 0.009 0.000 1.073 300 L CA 1.211 56.072 54.840 0.034 0.000 0.745 300 L CB -0.609 41.494 42.059 0.072 0.000 0.894 300 L HN -0.080 nan 8.230 nan 0.000 0.432 301 V N 0.605 120.501 119.914 -0.029 0.000 2.332 301 V HA -0.294 3.825 4.120 -0.001 0.000 0.248 301 V C 2.849 178.919 176.094 -0.040 0.000 1.055 301 V CA 2.085 64.356 62.300 -0.049 0.000 1.038 301 V CB -0.771 31.010 31.823 -0.071 0.000 0.651 301 V HN 0.527 nan 8.190 nan 0.000 0.450 302 R N 0.105 120.577 120.500 -0.046 0.000 2.091 302 R HA -0.253 4.087 4.340 -0.001 0.000 0.238 302 R C 2.357 178.640 176.300 -0.028 0.000 1.136 302 R CA 2.293 58.367 56.100 -0.044 0.000 0.959 302 R CB -0.290 29.975 30.300 -0.058 0.000 0.856 302 R HN 0.714 nan 8.270 nan 0.000 0.437 303 E N -0.196 119.992 120.200 -0.019 0.000 2.028 303 E HA -0.149 4.200 4.350 -0.001 0.000 0.191 303 E C 1.911 178.512 176.600 0.001 0.000 0.988 303 E CA 1.605 57.999 56.400 -0.009 0.000 0.799 303 E CB 0.066 29.766 29.700 -0.000 0.000 0.755 303 E HN 0.235 nan 8.360 nan 0.000 0.447 304 V N 1.472 121.399 119.914 0.021 0.000 2.343 304 V HA -0.270 3.850 4.120 -0.001 0.000 0.247 304 V C 2.529 178.626 176.094 0.004 0.000 1.051 304 V CA 1.822 64.144 62.300 0.036 0.000 1.036 304 V CB -0.907 30.959 31.823 0.072 0.000 0.654 304 V HN 0.471 nan 8.190 nan 0.000 0.451 305 A N 0.681 123.493 122.820 -0.014 0.000 1.908 305 A HA -0.141 4.179 4.320 -0.001 0.000 0.218 305 A C 2.398 179.973 177.584 -0.016 0.000 1.181 305 A CA 2.086 54.110 52.037 -0.021 0.000 0.627 305 A CB -1.243 17.740 19.000 -0.029 0.000 0.818 305 A HN 0.551 nan 8.150 nan 0.000 0.445 306 G N -0.827 107.963 108.800 -0.016 0.000 2.484 306 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.218 306 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.218 306 G C 1.002 175.894 174.900 -0.014 0.000 1.130 306 G CA 1.049 46.140 45.100 -0.016 0.000 0.784 306 G HN 0.445 nan 8.290 nan 0.000 0.543 307 D N 0.242 120.635 120.400 -0.012 0.000 2.219 307 D HA -0.036 4.604 4.640 -0.001 0.000 0.205 307 D C 1.376 177.671 176.300 -0.009 0.000 0.970 307 D CA 0.452 54.444 54.000 -0.012 0.000 0.851 307 D CB -0.123 40.671 40.800 -0.010 0.000 0.943 307 D HN 0.395 nan 8.370 nan 0.000 0.488 308 Q N -1.259 118.537 119.800 -0.007 0.000 2.481 308 Q HA -0.221 4.119 4.340 -0.001 0.000 0.272 308 Q C 0.916 176.915 176.000 -0.002 0.000 1.157 308 Q CA 0.175 55.975 55.803 -0.006 0.000 0.935 308 Q CB -1.553 27.181 28.738 -0.006 0.000 1.338 308 Q HN 0.426 nan 8.270 nan 0.000 0.494 309 I N -0.932 119.638 120.570 0.000 0.000 2.685 309 I HA 0.101 4.270 4.170 -0.001 0.000 0.251 309 I C 1.301 177.424 176.117 0.010 0.000 1.102 309 I CA 0.525 61.827 61.300 0.004 0.000 1.442 309 I CB -0.066 37.936 38.000 0.003 0.000 1.194 309 I HN 0.283 nan 8.210 nan 0.000 0.448 310 A N 0.958 123.784 122.820 0.009 0.000 2.507 310 A HA -0.033 4.287 4.320 -0.001 0.000 0.235 310 A C 1.332 178.918 177.584 0.003 0.000 1.070 310 A CA 0.056 52.097 52.037 0.006 0.000 0.768 310 A CB 0.225 19.219 19.000 -0.009 0.000 1.011 310 A HN 0.287 nan 8.150 nan 0.000 0.502 311 R N -0.101 120.407 120.500 0.013 0.000 2.081 311 R HA -0.041 4.298 4.340 -0.001 0.000 0.235 311 R C 0.560 176.857 176.300 -0.004 0.000 1.131 311 R CA 2.012 58.127 56.100 0.024 0.000 0.960 311 R CB -0.136 30.205 30.300 0.069 0.000 0.856 311 R HN 0.737 nan 8.270 nan 0.000 0.436 312 R N -1.809 118.664 120.500 -0.044 0.000 2.634 312 R HA 0.407 4.747 4.340 -0.001 0.000 0.263 312 R C -2.008 174.222 176.300 -0.116 0.000 1.060 312 R CA -0.530 55.530 56.100 -0.068 0.000 0.898 312 R CB 1.906 32.165 30.300 -0.069 0.000 1.253 312 R HN -0.049 nan 8.270 nan 0.000 0.461 313 V N 3.873 123.720 119.914 -0.112 0.000 2.409 313 V HA 0.623 4.742 4.120 -0.001 0.000 0.291 313 V C -0.733 175.264 176.094 -0.162 0.000 1.020 313 V CA -0.732 61.479 62.300 -0.148 0.000 0.848 313 V CB 1.829 33.587 31.823 -0.108 0.000 0.990 313 V HN 0.505 nan 8.190 nan 0.000 0.430 314 V N 5.971 125.744 119.914 -0.235 0.000 2.540 314 V HA 0.554 4.673 4.120 -0.001 0.000 0.302 314 V C -0.762 175.157 176.094 -0.292 0.000 1.035 314 V CA -0.663 61.490 62.300 -0.246 0.000 0.873 314 V CB 1.934 33.582 31.823 -0.292 0.000 0.992 314 V HN 0.644 nan 8.190 nan 0.000 0.428 315 L N 5.983 127.059 121.223 -0.244 0.000 2.342 315 L HA 0.656 4.996 4.340 -0.001 0.000 0.276 315 L C -0.982 175.722 176.870 -0.277 0.000 0.997 315 L CA -0.233 54.461 54.840 -0.245 0.000 0.838 315 L CB 1.328 43.304 42.059 -0.140 0.000 1.224 315 L HN 0.503 nan 8.230 nan 0.000 0.416 316 L N 4.282 125.259 121.223 -0.409 0.000 2.305 316 L HA 0.725 5.065 4.340 -0.001 0.000 0.281 316 L C 0.527 177.211 176.870 -0.309 0.000 1.085 316 L CA 0.736 55.290 54.840 -0.476 0.000 0.813 316 L CB 1.203 42.762 42.059 -0.832 0.000 1.157 316 L HN 0.795 nan 8.230 nan 0.000 0.436 317 S N 0.128 115.773 115.700 -0.092 0.000 2.800 317 S HA 0.348 4.817 4.470 -0.001 0.000 0.293 317 S C -0.349 174.310 174.600 0.098 0.000 1.209 317 S CA -0.124 58.111 58.200 0.058 0.000 0.884 317 S CB 0.902 64.130 63.200 0.047 0.000 1.244 317 S HN 0.725 nan 8.310 nan 0.000 0.540 318 D N 0.485 120.930 120.400 0.074 0.000 2.349 318 D HA 0.172 4.812 4.640 -0.001 0.000 0.214 318 D C 0.389 176.671 176.300 -0.030 0.000 1.063 318 D CA 0.311 54.331 54.000 0.033 0.000 0.847 318 D CB -0.060 40.760 40.800 0.034 0.000 0.933 318 D HN 0.617 nan 8.370 nan 0.000 0.513 319 Q N -1.465 118.292 119.800 -0.071 0.000 2.633 319 Q HA 0.626 4.966 4.340 -0.001 0.000 0.289 319 Q C -1.906 173.978 176.000 -0.193 0.000 0.940 319 Q CA -1.323 54.377 55.803 -0.172 0.000 0.785 319 Q CB 1.175 29.726 28.738 -0.311 0.000 1.467 319 Q HN -0.048 nan 8.270 nan 0.000 0.401 320 A N 0.978 123.674 122.820 -0.207 0.000 2.276 320 A HA 0.627 4.947 4.320 -0.001 0.000 0.316 320 A C -0.551 176.867 177.584 -0.275 0.000 1.229 320 A CA -0.649 51.303 52.037 -0.141 0.000 0.851 320 A CB -0.194 18.765 19.000 -0.069 0.000 1.165 320 A HN 0.658 nan 8.150 nan 0.000 0.513 321 F N 1.775 121.711 119.950 -0.024 0.000 2.615 321 F HA 0.277 4.804 4.527 -0.001 0.000 0.297 321 F C 1.863 177.650 175.800 -0.020 0.000 1.124 321 F CA 1.082 59.069 58.000 -0.021 0.000 1.451 321 F CB 0.204 39.189 39.000 -0.025 0.000 1.103 321 F HN 0.857 nan 8.300 nan 0.000 0.569 322 G N 1.427 110.293 108.800 0.110 0.000 2.255 322 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.239 322 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.239 322 G C -0.131 174.808 174.900 0.065 0.000 1.083 322 G CA -0.544 44.593 45.100 0.063 0.000 0.826 322 G HN 0.211 nan 8.290 nan 0.000 0.493 323 L N 0.268 121.531 121.223 0.068 0.000 2.410 323 L HA 0.319 4.659 4.340 -0.001 0.000 0.273 323 L C 1.178 178.054 176.870 0.010 0.000 1.152 323 L CA -0.342 54.518 54.840 0.034 0.000 0.855 323 L CB 0.892 42.966 42.059 0.023 0.000 1.129 323 L HN 0.426 nan 8.230 nan 0.000 0.463 324 E N 4.058 124.258 120.200 0.001 0.000 2.415 324 E HA -0.076 4.273 4.350 -0.001 0.000 0.263 324 E C 0.055 176.648 176.600 -0.011 0.000 0.995 324 E CA -0.106 56.291 56.400 -0.004 0.000 0.915 324 E CB 0.301 29.996 29.700 -0.007 0.000 0.951 324 E HN 0.588 nan 8.360 nan 0.000 0.449 325 N N 1.586 120.279 118.700 -0.011 0.000 2.741 325 N HA -0.163 4.577 4.740 -0.001 0.000 0.250 325 N C -1.557 173.937 175.510 -0.027 0.000 1.115 325 N CA 0.952 53.992 53.050 -0.017 0.000 0.724 325 N CB -1.083 37.394 38.487 -0.016 0.000 1.090 325 N HN 0.179 nan 8.380 nan 0.000 0.558 326 V N -0.034 119.864 119.914 -0.027 0.000 2.638 326 V HA 0.307 4.427 4.120 -0.001 0.000 0.306 326 V C 0.318 176.389 176.094 -0.037 0.000 1.052 326 V CA -1.029 61.246 62.300 -0.042 0.000 0.885 326 V CB 2.472 34.270 31.823 -0.042 0.000 0.999 326 V HN -0.007 nan 8.190 nan 0.000 0.424 327 K N 3.629 123.998 120.400 -0.052 0.000 2.310 327 K HA 0.310 4.630 4.320 -0.001 0.000 0.290 327 K C -0.112 176.448 176.600 -0.067 0.000 1.077 327 K CA 0.335 56.596 56.287 -0.044 0.000 0.922 327 K CB 0.228 32.706 32.500 -0.037 0.000 1.057 327 K HN 0.727 nan 8.250 nan 0.000 0.479 328 E N 2.916 123.089 120.200 -0.046 0.000 2.156 328 E HA 0.250 4.599 4.350 -0.001 0.000 0.279 328 E C -0.940 175.623 176.600 -0.061 0.000 0.965 328 E CA -0.908 55.458 56.400 -0.057 0.000 0.789 328 E CB 1.631 31.319 29.700 -0.020 0.000 1.098 328 E HN 0.243 nan 8.360 nan 0.000 0.397 329 V N 2.789 122.639 119.914 -0.107 0.000 2.311 329 V HA 0.391 4.511 4.120 -0.001 0.000 0.275 329 V C -0.045 176.006 176.094 -0.072 0.000 1.022 329 V CA -0.713 61.530 62.300 -0.096 0.000 0.830 329 V CB 1.094 32.788 31.823 -0.215 0.000 1.012 329 V HN 0.722 nan 8.190 nan 0.000 0.452 330 A N 6.964 129.768 122.820 -0.027 0.000 2.252 330 A HA 0.810 5.129 4.320 -0.001 0.000 0.309 330 A C -0.492 177.103 177.584 0.019 0.000 1.285 330 A CA -0.307 51.721 52.037 -0.015 0.000 0.900 330 A CB 0.144 19.124 19.000 -0.034 0.000 1.157 330 A HN 0.835 nan 8.150 nan 0.000 0.536 331 L N 3.751 125.004 121.223 0.050 0.000 2.366 331 L HA 0.533 4.872 4.340 -0.001 0.000 0.266 331 L C 0.544 177.443 176.870 0.050 0.000 1.010 331 L CA -0.365 54.520 54.840 0.075 0.000 0.879 331 L CB 1.723 43.870 42.059 0.148 0.000 1.228 331 L HN 0.767 nan 8.230 nan 0.000 0.439 332 G N 0.446 109.258 108.800 0.020 0.000 2.417 332 G HA2 0.431 4.390 3.960 -0.001 0.000 0.320 332 G HA3 0.431 4.390 3.960 -0.001 0.000 0.320 332 G C 0.611 175.506 174.900 -0.009 0.000 1.204 332 G CA -0.514 44.587 45.100 0.001 0.000 0.923 332 G HN 0.827 nan 8.290 nan 0.000 0.466 333 C N 0.673 119.964 119.300 -0.016 0.000 2.799 333 C HA 0.542 5.002 4.460 -0.001 0.000 0.267 333 C C 2.029 177.000 174.990 -0.032 0.000 1.257 333 C CA 0.006 59.006 59.018 -0.030 0.000 1.702 333 C CB -0.637 27.079 27.740 -0.039 0.000 1.934 333 C HN 1.649 nan 8.230 nan 0.000 0.594 334 G N 0.684 109.470 108.800 -0.024 0.000 2.148 334 G HA2 0.202 4.162 3.960 -0.001 0.000 0.254 334 G HA3 0.202 4.162 3.960 -0.001 0.000 0.254 334 G C 1.089 175.977 174.900 -0.020 0.000 0.981 334 G CA 0.729 45.815 45.100 -0.023 0.000 0.670 334 G HN 2.101 nan 8.290 nan 0.000 0.528 335 G N -2.510 106.280 108.800 -0.017 0.000 2.141 335 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.242 335 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.242 335 G C 1.238 176.123 174.900 -0.025 0.000 0.982 335 G CA 1.055 46.149 45.100 -0.011 0.000 0.662 335 G HN 1.450 nan 8.290 nan 0.000 0.527 336 V N 0.418 120.306 119.914 -0.043 0.000 2.427 336 V HA 0.107 4.226 4.120 -0.001 0.000 0.248 336 V C 1.830 177.872 176.094 -0.085 0.000 1.051 336 V CA 1.645 63.904 62.300 -0.068 0.000 1.048 336 V CB -0.239 31.533 31.823 -0.086 0.000 0.666 336 V HN 0.450 nan 8.190 nan 0.000 0.456 337 L N 2.292 123.474 121.223 -0.069 0.000 2.305 337 L HA 0.308 4.648 4.340 -0.001 0.000 0.281 337 L C 0.245 177.102 176.870 -0.020 0.000 1.085 337 L CA -0.451 54.351 54.840 -0.064 0.000 0.813 337 L CB 0.760 42.795 42.059 -0.040 0.000 1.157 337 L HN 0.411 nan 8.230 nan 0.000 0.436 338 N N 1.172 119.871 118.700 -0.002 0.000 2.408 338 N HA 0.037 4.777 4.740 -0.001 0.000 0.260 338 N C 0.235 175.757 175.510 0.021 0.000 1.242 338 N CA -0.578 52.487 53.050 0.026 0.000 0.959 338 N CB 0.622 39.131 38.487 0.036 0.000 1.201 338 N HN 0.403 nan 8.380 nan 0.000 0.511 339 D N -0.247 120.164 120.400 0.018 0.000 2.144 339 D HA -0.118 4.521 4.640 -0.001 0.000 0.199 339 D C 1.590 177.799 176.300 -0.153 0.000 0.984 339 D CA 0.759 54.783 54.000 0.041 0.000 0.834 339 D CB -0.090 40.780 40.800 0.118 0.000 0.955 339 D HN 0.499 nan 8.370 nan 0.000 0.465 340 I N 0.082 120.466 120.570 -0.310 0.000 2.454 340 I HA -0.255 3.914 4.170 -0.001 0.000 0.254 340 I C 1.468 177.279 176.117 -0.510 0.000 1.156 340 I CA 1.184 62.147 61.300 -0.562 0.000 1.433 340 I CB -0.298 37.140 38.000 -0.937 0.000 1.082 340 I HN -0.023 nan 8.210 nan 0.000 0.432 341 Y N 0.062 120.205 120.300 -0.261 0.000 2.519 341 Y HA 0.071 4.621 4.550 -0.001 0.000 0.287 341 Y C 2.295 178.146 175.900 -0.083 0.000 1.128 341 Y CA 0.550 58.604 58.100 -0.077 0.000 1.282 341 Y CB -0.306 38.115 38.460 -0.065 0.000 1.027 341 Y HN 0.064 nan 8.280 nan 0.000 0.551 342 R N -0.130 120.306 120.500 -0.107 0.000 2.280 342 R HA -0.074 4.265 4.340 -0.001 0.000 0.207 342 R C 2.146 178.141 176.300 -0.508 0.000 1.043 342 R CA 1.006 56.908 56.100 -0.329 0.000 1.006 342 R CB -0.417 29.604 30.300 -0.466 0.000 0.885 342 R HN 0.358 nan 8.270 nan 0.000 0.467 343 V N -1.684 117.970 119.914 -0.434 0.000 2.568 343 V HA -0.239 3.880 4.120 -0.001 0.000 0.253 343 V C 1.678 177.458 176.094 -0.523 0.000 1.072 343 V CA 1.532 63.532 62.300 -0.501 0.000 1.084 343 V CB -0.731 30.650 31.823 -0.738 0.000 0.676 343 V HN 0.020 nan 8.190 nan 0.000 0.469 344 F N 1.676 121.483 119.950 -0.239 0.000 2.060 344 F HA 0.104 4.631 4.527 -0.001 0.000 0.295 344 F C 0.625 176.466 175.800 0.068 0.000 1.120 344 F CA 1.800 59.679 58.000 -0.203 0.000 1.205 344 F CB -2.393 36.279 39.000 -0.546 0.000 0.986 344 F HN 0.236 nan 8.300 nan 0.000 0.470 345 P HA -0.205 nan 4.420 nan 0.000 0.216 345 P C 1.397 178.901 177.300 0.341 0.000 1.150 345 P CA 1.757 65.019 63.100 0.271 0.000 0.837 345 P CB -0.293 31.519 31.700 0.186 0.000 0.786 346 Y N -0.213 120.103 120.300 0.026 0.000 2.145 346 Y HA -0.135 4.415 4.550 -0.000 0.000 0.286 346 Y C 2.530 178.475 175.900 0.075 0.000 1.145 346 Y CA 0.164 58.245 58.100 -0.033 0.000 1.148 346 Y CB -1.597 36.605 38.460 -0.430 0.000 0.981 346 Y HN -0.113 nan 8.280 nan 0.000 0.507 347 I N -0.893 119.779 120.570 0.169 0.000 2.439 347 I HA -0.165 4.005 4.170 -0.001 0.000 0.251 347 I C 2.147 178.438 176.117 0.290 0.000 1.139 347 I CA 0.774 62.198 61.300 0.207 0.000 1.438 347 I CB -0.470 37.646 38.000 0.194 0.000 1.085 347 I HN -0.084 nan 8.210 nan 0.000 0.427 348 V N -0.005 120.098 119.914 0.315 0.000 2.332 348 V HA -0.349 3.771 4.120 -0.001 0.000 0.248 348 V C 2.288 178.534 176.094 0.253 0.000 1.055 348 V CA 2.317 64.772 62.300 0.258 0.000 1.038 348 V CB -1.152 30.808 31.823 0.227 0.000 0.651 348 V HN 0.532 nan 8.190 nan 0.000 0.450 349 Y N 1.332 121.750 120.300 0.197 0.000 2.128 349 Y HA -0.261 4.288 4.550 -0.001 0.000 0.284 349 Y C 2.390 178.435 175.900 0.242 0.000 1.154 349 Y CA 1.691 59.909 58.100 0.196 0.000 1.149 349 Y CB -0.543 38.031 38.460 0.191 0.000 0.976 349 Y HN 0.160 nan 8.280 nan 0.000 0.505 350 A N -0.154 122.970 122.820 0.506 0.000 1.930 350 A HA -0.207 4.112 4.320 -0.001 0.000 0.217 350 A C 2.072 179.829 177.584 0.288 0.000 1.175 350 A CA 1.681 53.960 52.037 0.404 0.000 0.627 350 A CB -0.648 18.503 19.000 0.251 0.000 0.815 350 A HN 0.666 nan 8.150 nan 0.000 0.443 351 Q N -0.223 119.711 119.800 0.223 0.000 2.050 351 Q HA -0.114 4.226 4.340 -0.001 0.000 0.202 351 Q C 2.048 178.141 176.000 0.154 0.000 0.980 351 Q CA 1.564 57.470 55.803 0.171 0.000 0.840 351 Q CB -0.406 28.425 28.738 0.155 0.000 0.898 351 Q HN 0.672 nan 8.270 nan 0.000 0.424 352 L N -0.365 120.930 121.223 0.120 0.000 2.042 352 L HA -0.212 4.127 4.340 -0.001 0.000 0.210 352 L C 2.327 179.258 176.870 0.102 0.000 1.076 352 L CA 1.198 56.083 54.840 0.076 0.000 0.749 352 L CB -0.480 41.574 42.059 -0.009 0.000 0.893 352 L HN 0.220 nan 8.230 nan 0.000 0.432 353 F N 0.646 120.591 119.950 -0.009 0.000 2.134 353 F HA -0.244 4.283 4.527 -0.001 0.000 0.299 353 F C 2.435 178.299 175.800 0.107 0.000 1.097 353 F CA 1.420 59.441 58.000 0.035 0.000 1.264 353 F CB -0.123 38.928 39.000 0.086 0.000 1.001 353 F HN -0.001 nan 8.300 nan 0.000 0.479 354 A N -0.086 122.905 122.820 0.285 0.000 1.929 354 A HA -0.109 4.211 4.320 -0.001 0.000 0.216 354 A C 2.021 179.652 177.584 0.079 0.000 1.176 354 A CA 1.517 53.669 52.037 0.193 0.000 0.628 354 A CB -1.084 18.037 19.000 0.202 0.000 0.816 354 A HN 0.482 nan 8.150 nan 0.000 0.444 355 L N -0.262 121.005 121.223 0.074 0.000 2.027 355 L HA -0.021 4.319 4.340 -0.001 0.000 0.206 355 L C 2.190 179.064 176.870 0.006 0.000 1.074 355 L CA 1.658 56.523 54.840 0.041 0.000 0.745 355 L CB -0.503 41.593 42.059 0.062 0.000 0.898 355 L HN 0.362 nan 8.230 nan 0.000 0.433 356 L N -1.066 120.156 121.223 -0.001 0.000 2.141 356 L HA -0.159 4.180 4.340 -0.001 0.000 0.209 356 L C 2.277 179.111 176.870 -0.061 0.000 1.094 356 L CA 1.448 56.279 54.840 -0.014 0.000 0.763 356 L CB -0.928 41.125 42.059 -0.010 0.000 0.908 356 L HN 0.281 nan 8.230 nan 0.000 0.437 357 T N -1.521 112.964 114.554 -0.115 0.000 2.777 357 T HA -0.182 4.167 4.350 -0.001 0.000 0.266 357 T C 2.164 176.826 174.700 -0.063 0.000 1.040 357 T CA 1.544 63.580 62.100 -0.106 0.000 1.141 357 T CB -0.081 68.736 68.868 -0.084 0.000 0.868 357 T HN 0.257 nan 8.240 nan 0.000 0.444 358 S N 0.868 116.547 115.700 -0.036 0.000 2.359 358 S HA -0.059 4.410 4.470 -0.001 0.000 0.224 358 S C 2.001 176.571 174.600 -0.049 0.000 1.035 358 S CA 1.051 59.227 58.200 -0.039 0.000 1.018 358 S CB -0.510 62.670 63.200 -0.032 0.000 0.876 358 S HN 0.422 nan 8.310 nan 0.000 0.448 359 L N 1.167 122.364 121.223 -0.044 0.000 2.046 359 L HA -0.089 4.251 4.340 -0.001 0.000 0.208 359 L C 2.687 179.545 176.870 -0.020 0.000 1.077 359 L CA 1.616 56.435 54.840 -0.035 0.000 0.747 359 L CB -0.512 41.532 42.059 -0.025 0.000 0.896 359 L HN 0.340 nan 8.230 nan 0.000 0.432 360 K N 0.503 120.885 120.400 -0.030 0.000 2.063 360 K HA -0.179 4.141 4.320 -0.001 0.000 0.208 360 K C 1.735 178.296 176.600 -0.065 0.000 1.048 360 K CA 1.950 58.208 56.287 -0.048 0.000 0.928 360 K CB -0.009 32.437 32.500 -0.090 0.000 0.713 360 K HN 0.350 nan 8.250 nan 0.000 0.442 361 V N -1.661 118.208 119.914 -0.075 0.000 3.623 361 V HA 0.119 4.238 4.120 -0.001 0.000 0.271 361 V C -0.208 175.853 176.094 -0.055 0.000 1.248 361 V CA 0.485 62.740 62.300 -0.075 0.000 1.156 361 V CB -0.689 31.084 31.823 -0.083 0.000 0.870 361 V HN 0.404 nan 8.190 nan 0.000 0.453 362 E N -0.222 119.951 120.200 -0.046 0.000 2.637 362 E HA -0.223 4.127 4.350 -0.001 0.000 0.265 362 E C 0.036 176.608 176.600 -0.047 0.000 1.073 362 E CA 0.665 57.041 56.400 -0.039 0.000 0.778 362 E CB -1.739 27.943 29.700 -0.031 0.000 1.362 362 E HN 0.768 nan 8.360 nan 0.000 0.413 363 N N 1.092 119.759 118.700 -0.056 0.000 2.495 363 N HA 0.190 4.930 4.740 -0.001 0.000 0.280 363 N C -0.499 174.968 175.510 -0.072 0.000 1.168 363 N CA -0.172 52.838 53.050 -0.067 0.000 0.978 363 N CB 0.794 39.234 38.487 -0.078 0.000 1.191 363 N HN 0.019 nan 8.380 nan 0.000 0.497 364 K N 2.670 123.023 120.400 -0.079 0.000 2.266 364 K HA 0.232 4.552 4.320 -0.001 0.000 0.274 364 K C -1.747 174.801 176.600 -0.086 0.000 1.090 364 K CA -1.552 54.690 56.287 -0.075 0.000 0.925 364 K CB 1.378 33.840 32.500 -0.063 0.000 1.225 364 K HN 0.420 nan 8.250 nan 0.000 0.458 365 P HA -0.196 nan 4.420 nan 0.000 0.216 365 P C 0.335 177.610 177.300 -0.042 0.000 1.150 365 P CA 1.252 64.314 63.100 -0.063 0.000 0.843 365 P CB 0.317 31.993 31.700 -0.040 0.000 0.787 366 D N -1.144 119.242 120.400 -0.023 0.000 2.178 366 D HA -0.060 4.580 4.640 -0.001 0.000 0.202 366 D C 0.768 177.094 176.300 0.043 0.000 0.974 366 D CA 1.489 55.504 54.000 0.025 0.000 0.841 366 D CB -0.523 40.284 40.800 0.013 0.000 0.953 366 D HN 0.275 nan 8.370 nan 0.000 0.478 367 T N -2.341 112.194 114.554 -0.032 0.000 3.428 367 T HA 0.295 4.645 4.350 -0.001 0.000 0.301 367 T C -2.535 172.061 174.700 -0.174 0.000 1.323 367 T CA -1.230 60.843 62.100 -0.045 0.000 1.647 367 T CB 1.865 70.730 68.868 -0.004 0.000 0.871 367 T HN -0.141 nan 8.240 nan 0.000 0.627 368 P HA 0.246 nan 4.420 nan 0.000 0.261 368 P C 0.292 177.364 177.300 -0.379 0.000 1.268 368 P CA -0.055 62.810 63.100 -0.392 0.000 0.833 368 P CB 0.410 31.818 31.700 -0.487 0.000 1.231 369 S N 1.934 117.417 115.700 -0.362 0.000 2.252 369 S HA 0.345 4.814 4.470 -0.001 0.000 0.180 369 S C -1.360 173.198 174.600 -0.070 0.000 1.534 369 S CA -1.642 56.450 58.200 -0.179 0.000 1.141 369 S CB 0.233 63.376 63.200 -0.096 0.000 1.122 369 S HN -0.034 nan 8.310 nan 0.000 0.475 370 P HA -0.074 nan 4.420 nan 0.000 0.225 370 P C 1.431 178.725 177.300 -0.010 0.000 1.148 370 P CA 1.019 64.100 63.100 -0.032 0.000 0.779 370 P CB -0.411 31.268 31.700 -0.035 0.000 0.780 371 T N -4.612 109.940 114.554 -0.005 0.000 3.055 371 T HA 0.168 4.518 4.350 -0.001 0.000 0.265 371 T C 1.657 176.372 174.700 0.025 0.000 1.111 371 T CA 0.811 62.917 62.100 0.010 0.000 1.118 371 T CB -1.215 67.661 68.868 0.013 0.000 0.909 371 T HN 0.235 nan 8.240 nan 0.000 0.501 372 G N 1.331 110.153 108.800 0.035 0.000 2.153 372 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.252 372 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.252 372 G C 0.853 175.794 174.900 0.069 0.000 0.994 372 G CA 0.983 46.118 45.100 0.058 0.000 0.698 372 G HN 0.995 nan 8.290 nan 0.000 0.521 373 T N -3.096 111.499 114.554 0.068 0.000 3.081 373 T HA 0.527 4.877 4.350 -0.001 0.000 0.250 373 T C 0.655 175.414 174.700 0.097 0.000 1.100 373 T CA 0.722 62.864 62.100 0.069 0.000 1.038 373 T CB 0.799 69.700 68.868 0.054 0.000 0.962 373 T HN 0.826 nan 8.240 nan 0.000 0.516 374 V N 1.847 121.851 119.914 0.150 0.000 2.735 374 V HA 0.575 4.694 4.120 -0.001 0.000 0.310 374 V C -0.933 175.364 176.094 0.337 0.000 1.061 374 V CA -1.231 61.206 62.300 0.228 0.000 0.913 374 V CB 2.014 34.030 31.823 0.321 0.000 1.005 374 V HN 0.323 nan 8.190 nan 0.000 0.428 375 N N 1.494 120.286 118.700 0.154 0.000 2.284 375 N HA 0.397 5.137 4.740 -0.001 0.000 0.289 375 N C 0.633 175.880 175.510 -0.438 0.000 1.179 375 N CA -0.816 52.247 53.050 0.023 0.000 0.774 375 N CB 3.041 41.538 38.487 0.016 0.000 1.548 375 N HN 0.647 nan 8.380 nan 0.000 0.473 376 R N 0.481 120.682 120.500 -0.499 0.000 2.094 376 R HA -0.050 4.290 4.340 -0.001 0.000 0.239 376 R C 0.037 176.152 176.300 -0.309 0.000 1.137 376 R CA 1.361 57.134 56.100 -0.546 0.000 0.943 376 R CB -0.004 30.160 30.300 -0.227 0.000 0.850 376 R HN 0.355 nan 8.270 nan 0.000 0.433 377 V N 1.478 121.289 119.914 -0.172 0.000 2.417 377 V HA 0.186 4.306 4.120 -0.001 0.000 0.291 377 V C -0.083 175.959 176.094 -0.086 0.000 1.024 377 V CA -0.680 61.553 62.300 -0.111 0.000 0.861 377 V CB 1.554 33.338 31.823 -0.064 0.000 0.985 377 V HN 0.048 nan 8.190 nan 0.000 0.436 378 V N 6.030 125.897 119.914 -0.080 0.000 2.694 378 V HA 0.103 4.223 4.120 -0.001 0.000 0.306 378 V C 0.168 176.247 176.094 -0.026 0.000 1.054 378 V CA 0.346 62.616 62.300 -0.051 0.000 1.161 378 V CB 1.191 32.988 31.823 -0.043 0.000 0.916 378 V HN 0.918 nan 8.190 nan 0.000 0.490 379 Q N 4.008 123.802 119.800 -0.009 0.000 2.257 379 Q HA 0.517 4.857 4.340 -0.001 0.000 0.262 379 Q C 0.948 176.953 176.000 0.008 0.000 0.997 379 Q CA 0.187 55.991 55.803 0.002 0.000 0.873 379 Q CB 1.522 30.268 28.738 0.013 0.000 1.312 379 Q HN 1.249 nan 8.270 nan 0.000 0.450 380 G N 0.343 109.148 108.800 0.008 0.000 2.168 380 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.263 380 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.263 380 G C 0.006 174.913 174.900 0.012 0.000 0.977 380 G CA 0.299 45.407 45.100 0.013 0.000 0.659 380 G HN 0.374 nan 8.290 nan 0.000 0.533 381 V N 2.551 122.466 119.914 0.001 0.000 2.455 381 V HA 0.413 4.532 4.120 -0.001 0.000 0.273 381 V C 0.764 176.840 176.094 -0.031 0.000 1.045 381 V CA -0.446 61.853 62.300 -0.002 0.000 0.976 381 V CB 1.163 32.983 31.823 -0.005 0.000 0.993 381 V HN 0.252 nan 8.190 nan 0.000 0.475 382 I N 5.943 126.483 120.570 -0.051 0.000 2.377 382 I HA 0.430 4.600 4.170 -0.001 0.000 0.293 382 I C -0.117 175.838 176.117 -0.270 0.000 0.987 382 I CA -0.634 60.563 61.300 -0.171 0.000 1.185 382 I CB 1.778 39.640 38.000 -0.230 0.000 1.341 382 I HN 0.334 nan 8.210 nan 0.000 0.455 383 I N 5.666 126.076 120.570 -0.267 0.000 2.336 383 I HA 0.285 4.455 4.170 -0.001 0.000 0.292 383 I C 0.374 176.314 176.117 -0.295 0.000 0.991 383 I CA -0.423 60.765 61.300 -0.187 0.000 1.227 383 I CB 0.584 38.542 38.000 -0.069 0.000 1.366 383 I HN 0.390 nan 8.210 nan 0.000 0.466 384 H N 3.865 122.962 119.070 0.046 0.000 2.502 384 H HA 0.269 4.825 4.556 -0.001 0.000 0.338 384 H C -0.253 175.121 175.328 0.077 0.000 1.155 384 H CA -0.613 55.468 56.048 0.055 0.000 1.237 384 H CB 1.882 31.679 29.762 0.058 0.000 1.534 384 H HN 0.522 nan 8.280 nan 0.000 0.523 385 E N 1.829 122.141 120.200 0.187 0.000 2.344 385 E HA -0.003 4.347 4.350 -0.001 0.000 0.270 385 E C -1.151 175.557 176.600 0.181 0.000 1.021 385 E CA -0.244 56.242 56.400 0.143 0.000 0.887 385 E CB 0.451 30.202 29.700 0.085 0.000 0.997 385 E HN 0.382 nan 8.360 nan 0.000 0.429 386 Y N 3.454 123.785 120.300 0.052 0.000 2.330 386 Y HA 0.376 4.926 4.550 -0.001 0.000 0.336 386 Y C 0.134 176.051 175.900 0.028 0.000 1.036 386 Y CA -0.132 57.993 58.100 0.042 0.000 1.125 386 Y CB 0.623 39.107 38.460 0.041 0.000 1.194 386 Y HN 0.661 nan 8.280 nan 0.000 0.469 387 Q N 0.000 119.396 119.800 -0.673 0.000 2.315 387 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 387 Q CA 0.000 55.505 55.803 -0.497 0.000 1.022 387 Q CB 0.000 28.567 28.738 -0.285 0.000 1.108 387 Q HN 0.000 nan 8.270 nan 0.000 0.481