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 1z5p_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIGIIGAME EEVTLLRDKI ENRQTISLGG CEIYTGQLNG TEVALLKSGI DATA SEQUENCE GKVAAALGAT LLLEHCKPDV IINTGSAGGL APTLKVGDIV VSDEARYHDA DATA SEQUENCE DVTAFGYEYG QLPGCPAGFK ADDKLIAAAE ACIAELNLNA VRGLIVSGDA DATA SEQUENCE FINGSVGLAK IRHNFPQAIA VEMEATAIAH VCHNFNVPFV VVRAISDVAD DATA SEQUENCE QQSHLSFDEF LAVAAKQSSL MVESLVQKLA HG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.284 176.300 -0.027 0.000 1.140 1 M CA 0.000 55.280 55.300 -0.033 0.000 0.988 1 M CB 0.000 32.569 32.600 -0.052 0.000 1.302 2 K N 5.710 126.099 120.400 -0.018 0.000 2.274 2 K HA 0.686 5.005 4.320 -0.003 0.000 0.262 2 K C -1.688 174.906 176.600 -0.010 0.000 0.961 2 K CA -0.564 55.716 56.287 -0.012 0.000 0.833 2 K CB 1.252 33.746 32.500 -0.010 0.000 1.102 2 K HN 0.765 nan 8.250 nan 0.000 0.436 3 I N 3.373 123.940 120.570 -0.005 0.000 2.339 3 I HA 0.276 4.445 4.170 -0.003 0.000 0.290 3 I C 0.558 176.679 176.117 0.006 0.000 0.994 3 I CA -0.895 60.406 61.300 0.000 0.000 1.191 3 I CB 1.809 39.810 38.000 0.000 0.000 1.343 3 I HN 0.713 nan 8.210 nan 0.000 0.458 4 G N 7.218 116.021 108.800 0.004 0.000 2.356 4 G HA2 0.697 4.656 3.960 -0.003 0.000 0.298 4 G HA3 0.697 4.656 3.960 -0.003 0.000 0.298 4 G C -0.634 174.274 174.900 0.013 0.000 1.145 4 G CA -0.378 44.722 45.100 0.000 0.000 0.850 4 G HN 0.536 nan 8.290 nan 0.000 0.487 5 I N 2.312 122.892 120.570 0.017 0.000 2.439 5 I HA 0.349 4.517 4.170 -0.003 0.000 0.285 5 I C -0.593 175.538 176.117 0.024 0.000 1.021 5 I CA -0.489 60.827 61.300 0.027 0.000 1.091 5 I CB 2.077 40.098 38.000 0.035 0.000 1.242 5 I HN 0.211 nan 8.210 nan 0.000 0.439 6 I N 5.399 125.981 120.570 0.020 0.000 2.410 6 I HA 0.534 4.703 4.170 -0.003 0.000 0.286 6 I C 0.298 176.431 176.117 0.027 0.000 1.009 6 I CA -0.359 60.949 61.300 0.013 0.000 1.111 6 I CB 1.866 39.859 38.000 -0.011 0.000 1.262 6 I HN 0.637 nan 8.210 nan 0.000 0.443 7 G N 3.193 112.015 108.800 0.036 0.000 2.495 7 G HA2 0.576 4.535 3.960 -0.003 0.000 0.318 7 G HA3 0.576 4.535 3.960 -0.003 0.000 0.318 7 G C 0.375 175.304 174.900 0.048 0.000 1.257 7 G CA -0.319 44.806 45.100 0.042 0.000 0.962 7 G HN 0.704 nan 8.290 nan 0.000 0.483 8 A N 2.301 125.157 122.820 0.060 0.000 1.975 8 A HA 0.259 4.578 4.320 -0.003 0.000 0.215 8 A C 1.412 179.045 177.584 0.081 0.000 1.170 8 A CA 0.510 52.592 52.037 0.075 0.000 0.656 8 A CB -0.213 18.846 19.000 0.099 0.000 0.821 8 A HN 0.593 nan 8.150 nan 0.000 0.449 9 M N 0.729 120.370 119.600 0.069 0.000 2.143 9 M HA 0.115 4.594 4.480 -0.003 0.000 0.348 9 M C 1.038 177.353 176.300 0.025 0.000 1.375 9 M CA -0.216 55.112 55.300 0.046 0.000 1.124 9 M CB 1.154 33.761 32.600 0.011 0.000 1.669 9 M HN 0.479 nan 8.290 nan 0.000 0.469 10 E N 2.920 123.137 120.200 0.029 0.000 2.070 10 E HA -0.275 4.074 4.350 -0.003 0.000 0.197 10 E C 1.566 178.163 176.600 -0.005 0.000 1.004 10 E CA 2.186 58.598 56.400 0.020 0.000 0.805 10 E CB 0.074 29.788 29.700 0.023 0.000 0.744 10 E HN 0.741 nan 8.360 nan 0.000 0.451 11 E N -0.159 120.026 120.200 -0.025 0.000 2.150 11 E HA -0.243 4.106 4.350 -0.003 0.000 0.193 11 E C 2.033 178.607 176.600 -0.043 0.000 0.985 11 E CA 1.162 57.536 56.400 -0.043 0.000 0.814 11 E CB -0.139 29.523 29.700 -0.063 0.000 0.752 11 E HN 0.508 nan 8.360 nan 0.000 0.466 12 E N -0.038 120.140 120.200 -0.036 0.000 2.072 12 E HA -0.151 4.198 4.350 -0.003 0.000 0.191 12 E C 2.051 178.639 176.600 -0.020 0.000 0.985 12 E CA 1.194 57.575 56.400 -0.030 0.000 0.801 12 E CB 0.177 29.865 29.700 -0.020 0.000 0.750 12 E HN 0.151 nan 8.360 nan 0.000 0.452 13 V N 1.022 120.933 119.914 -0.005 0.000 2.343 13 V HA -0.243 3.875 4.120 -0.003 0.000 0.247 13 V C 2.409 178.472 176.094 -0.052 0.000 1.051 13 V CA 2.164 64.467 62.300 0.005 0.000 1.036 13 V CB -0.797 31.058 31.823 0.052 0.000 0.654 13 V HN 0.376 nan 8.190 nan 0.000 0.451 14 T N 0.456 114.973 114.554 -0.063 0.000 2.708 14 T HA -0.147 4.201 4.350 -0.003 0.000 0.266 14 T C 1.913 176.554 174.700 -0.098 0.000 1.037 14 T CA 1.605 63.643 62.100 -0.102 0.000 1.146 14 T CB -0.325 68.500 68.868 -0.073 0.000 0.865 14 T HN 0.282 nan 8.240 nan 0.000 0.435 15 L N 0.298 121.480 121.223 -0.068 0.000 2.046 15 L HA -0.068 4.270 4.340 -0.003 0.000 0.208 15 L C 2.496 179.332 176.870 -0.058 0.000 1.077 15 L CA 1.194 55.998 54.840 -0.059 0.000 0.747 15 L CB -0.533 41.497 42.059 -0.048 0.000 0.896 15 L HN 0.257 nan 8.230 nan 0.000 0.432 16 L N -0.834 120.359 121.223 -0.051 0.000 2.056 16 L HA -0.190 4.148 4.340 -0.003 0.000 0.207 16 L C 2.807 179.640 176.870 -0.062 0.000 1.078 16 L CA 1.033 55.850 54.840 -0.038 0.000 0.749 16 L CB -0.505 41.547 42.059 -0.012 0.000 0.901 16 L HN 0.250 nan 8.230 nan 0.000 0.433 17 R N 0.412 120.839 120.500 -0.121 0.000 2.091 17 R HA -0.201 4.137 4.340 -0.003 0.000 0.238 17 R C 1.609 177.811 176.300 -0.163 0.000 1.136 17 R CA 1.962 57.931 56.100 -0.219 0.000 0.959 17 R CB -0.158 29.836 30.300 -0.510 0.000 0.856 17 R HN 0.313 nan 8.270 nan 0.000 0.437 18 D N 0.098 120.419 120.400 -0.131 0.000 2.310 18 D HA -0.091 4.547 4.640 -0.003 0.000 0.212 18 D C 1.186 177.450 176.300 -0.059 0.000 0.965 18 D CA 1.042 54.986 54.000 -0.092 0.000 0.879 18 D CB 0.117 40.869 40.800 -0.079 0.000 0.921 18 D HN 0.319 nan 8.370 nan 0.000 0.510 19 K N -0.171 120.199 120.400 -0.050 0.000 2.379 19 K HA 0.170 4.489 4.320 -0.003 0.000 0.194 19 K C 0.666 177.256 176.600 -0.018 0.000 1.031 19 K CA -0.087 56.183 56.287 -0.029 0.000 1.037 19 K CB 0.780 33.267 32.500 -0.022 0.000 0.824 19 K HN 0.104 nan 8.250 nan 0.000 0.516 20 I N 2.693 123.250 120.570 -0.021 0.000 2.598 20 I HA -0.051 4.118 4.170 -0.003 0.000 0.284 20 I C 0.444 176.563 176.117 0.002 0.000 1.140 20 I CA 0.182 61.482 61.300 -0.001 0.000 1.420 20 I CB 0.454 38.461 38.000 0.012 0.000 1.387 20 I HN 0.036 nan 8.210 nan 0.000 0.553 21 E N 5.955 126.161 120.200 0.010 0.000 2.277 21 E HA 0.187 4.536 4.350 -0.003 0.000 0.274 21 E C 0.040 176.650 176.600 0.017 0.000 1.022 21 E CA -0.412 55.994 56.400 0.010 0.000 0.853 21 E CB 0.884 30.590 29.700 0.010 0.000 1.086 21 E HN 0.455 nan 8.360 nan 0.000 0.397 22 N N 1.322 120.031 118.700 0.015 0.000 2.735 22 N HA -0.232 4.507 4.740 -0.003 0.000 0.248 22 N C -0.063 175.465 175.510 0.029 0.000 1.083 22 N CA 0.697 53.759 53.050 0.020 0.000 0.703 22 N CB -1.072 37.427 38.487 0.020 0.000 1.005 22 N HN 0.475 nan 8.380 nan 0.000 0.550 23 R N 0.949 121.468 120.500 0.031 0.000 2.570 23 R HA 0.023 4.362 4.340 -0.003 0.000 0.277 23 R C -0.103 176.234 176.300 0.063 0.000 1.039 23 R CA 0.485 56.616 56.100 0.051 0.000 1.065 23 R CB 0.497 30.822 30.300 0.042 0.000 0.964 23 R HN 0.053 nan 8.270 nan 0.000 0.428 24 Q N 2.198 122.048 119.800 0.083 0.000 2.394 24 Q HA 0.327 4.666 4.340 -0.003 0.000 0.273 24 Q C -1.049 175.011 176.000 0.100 0.000 1.089 24 Q CA -0.698 55.150 55.803 0.074 0.000 0.812 24 Q CB 2.563 31.334 28.738 0.054 0.000 1.353 24 Q HN 0.601 nan 8.270 nan 0.000 0.438 25 T N 2.151 116.749 114.554 0.072 0.000 2.809 25 T HA 0.501 4.849 4.350 -0.003 0.000 0.284 25 T C -0.047 174.619 174.700 -0.056 0.000 0.992 25 T CA -0.480 61.640 62.100 0.032 0.000 0.957 25 T CB 0.588 69.520 68.868 0.108 0.000 0.942 25 T HN 0.278 nan 8.240 nan 0.000 0.439 26 I N 3.144 123.629 120.570 -0.143 0.000 2.336 26 I HA 0.367 4.536 4.170 -0.003 0.000 0.292 26 I C 0.318 176.309 176.117 -0.209 0.000 0.991 26 I CA -0.484 60.710 61.300 -0.175 0.000 1.227 26 I CB 1.341 39.193 38.000 -0.247 0.000 1.366 26 I HN 0.525 nan 8.210 nan 0.000 0.466 27 S N 7.900 123.502 115.700 -0.162 0.000 2.474 27 S HA 0.794 5.262 4.470 -0.003 0.000 0.321 27 S C -0.339 174.176 174.600 -0.142 0.000 1.080 27 S CA -0.560 57.556 58.200 -0.140 0.000 1.106 27 S CB 1.349 64.497 63.200 -0.087 0.000 0.984 27 S HN 0.379 nan 8.310 nan 0.000 0.464 28 L N 0.987 122.122 121.223 -0.146 0.000 2.505 28 L HA 0.593 4.931 4.340 -0.003 0.000 0.259 28 L C 0.802 177.613 176.870 -0.097 0.000 0.952 28 L CA -1.009 53.754 54.840 -0.128 0.000 0.840 28 L CB 1.726 43.679 42.059 -0.176 0.000 1.358 28 L HN 0.818 nan 8.230 nan 0.000 0.409 29 G N 1.095 109.853 108.800 -0.070 0.000 2.379 29 G HA2 -0.046 3.913 3.960 -0.003 0.000 0.297 29 G HA3 -0.046 3.913 3.960 -0.003 0.000 0.297 29 G C 1.006 175.874 174.900 -0.053 0.000 1.004 29 G CA 1.009 46.077 45.100 -0.054 0.000 0.921 29 G HN 1.689 nan 8.290 nan 0.000 0.511 30 G N -3.046 105.722 108.800 -0.054 0.000 2.162 30 G HA2 -0.182 3.776 3.960 -0.003 0.000 0.260 30 G HA3 -0.182 3.776 3.960 -0.003 0.000 0.260 30 G C 0.527 175.393 174.900 -0.056 0.000 0.976 30 G CA 0.725 45.797 45.100 -0.047 0.000 0.655 30 G HN 1.532 nan 8.290 nan 0.000 0.533 31 C N -0.002 119.250 119.300 -0.080 0.000 2.562 31 C HA 0.804 5.263 4.460 -0.003 0.000 0.332 31 C C 0.173 175.074 174.990 -0.148 0.000 1.201 31 C CA -0.953 58.005 59.018 -0.101 0.000 1.803 31 C CB 1.865 29.540 27.740 -0.107 0.000 2.328 31 C HN 0.484 nan 8.230 nan 0.000 0.500 32 E N 1.085 121.167 120.200 -0.197 0.000 2.199 32 E HA 0.582 4.930 4.350 -0.003 0.000 0.265 32 E C -1.308 174.949 176.600 -0.572 0.000 0.882 32 E CA -0.173 56.019 56.400 -0.346 0.000 0.759 32 E CB 1.778 31.294 29.700 -0.307 0.000 1.148 32 E HN 0.503 nan 8.360 nan 0.000 0.412 33 I N 3.066 123.290 120.570 -0.576 0.000 2.433 33 I HA 0.303 4.471 4.170 -0.003 0.000 0.292 33 I C -1.092 174.672 176.117 -0.588 0.000 1.001 33 I CA -0.948 60.043 61.300 -0.515 0.000 1.119 33 I CB 0.936 38.786 38.000 -0.249 0.000 1.289 33 I HN 0.411 nan 8.210 nan 0.000 0.438 34 Y N 3.547 123.839 120.300 -0.013 0.000 2.331 34 Y HA 0.544 5.093 4.550 -0.002 0.000 0.338 34 Y C 0.663 176.563 175.900 0.001 0.000 0.992 34 Y CA -0.916 57.181 58.100 -0.006 0.000 1.121 34 Y CB 1.725 40.181 38.460 -0.007 0.000 1.184 34 Y HN 0.509 nan 8.280 nan 0.000 0.469 35 T N -0.433 114.195 114.554 0.124 0.000 2.916 35 T HA 0.972 5.321 4.350 -0.003 0.000 0.292 35 T C 0.117 174.863 174.700 0.076 0.000 1.055 35 T CA -0.243 61.905 62.100 0.080 0.000 1.009 35 T CB 2.165 71.066 68.868 0.055 0.000 1.118 35 T HN 1.147 nan 8.240 nan 0.000 0.497 36 G N 0.732 109.564 108.800 0.054 0.000 2.373 36 G HA2 0.415 4.373 3.960 -0.003 0.000 0.250 36 G HA3 0.415 4.373 3.960 -0.003 0.000 0.250 36 G C -2.167 172.754 174.900 0.034 0.000 1.304 36 G CA -0.873 44.252 45.100 0.042 0.000 0.948 36 G HN 0.865 nan 8.290 nan 0.000 0.474 37 Q N -0.803 119.015 119.800 0.030 0.000 2.365 37 Q HA 0.738 5.077 4.340 -0.003 0.000 0.269 37 Q C -0.940 175.076 176.000 0.027 0.000 1.061 37 Q CA -0.579 55.241 55.803 0.028 0.000 0.816 37 Q CB 2.612 31.367 28.738 0.029 0.000 1.325 37 Q HN 0.629 nan 8.270 nan 0.000 0.446 38 L N 3.272 124.512 121.223 0.029 0.000 2.295 38 L HA 0.464 4.802 4.340 -0.003 0.000 0.281 38 L C -0.741 176.151 176.870 0.036 0.000 1.018 38 L CA 0.159 55.014 54.840 0.026 0.000 0.841 38 L CB 0.358 42.431 42.059 0.024 0.000 1.218 38 L HN 0.653 nan 8.230 nan 0.000 0.424 39 N N 4.504 123.223 118.700 0.031 0.000 2.714 39 N HA -0.233 4.506 4.740 -0.003 0.000 0.252 39 N C 1.027 176.575 175.510 0.063 0.000 1.014 39 N CA 1.144 54.217 53.050 0.038 0.000 0.735 39 N CB -1.072 37.440 38.487 0.041 0.000 0.924 39 N HN 1.181 nan 8.380 nan 0.000 0.540 40 G N -2.177 106.655 108.800 0.054 0.000 2.205 40 G HA2 -0.331 3.627 3.960 -0.003 0.000 0.261 40 G HA3 -0.331 3.627 3.960 -0.003 0.000 0.261 40 G C 0.225 175.173 174.900 0.080 0.000 0.980 40 G CA 0.822 45.964 45.100 0.069 0.000 0.632 40 G HN 0.510 nan 8.290 nan 0.000 0.533 41 T N 2.375 116.971 114.554 0.069 0.000 2.799 41 T HA 0.493 4.842 4.350 -0.003 0.000 0.286 41 T C 0.012 174.725 174.700 0.022 0.000 0.973 41 T CA -0.528 61.593 62.100 0.035 0.000 1.035 41 T CB 1.608 70.486 68.868 0.016 0.000 0.932 41 T HN 0.241 nan 8.240 nan 0.000 0.469 42 E N 2.679 122.886 120.200 0.011 0.000 2.417 42 E HA 0.262 4.610 4.350 -0.003 0.000 0.261 42 E C 0.176 176.783 176.600 0.012 0.000 1.000 42 E CA -0.009 56.399 56.400 0.012 0.000 0.919 42 E CB 0.786 30.490 29.700 0.006 0.000 0.955 42 E HN 0.503 nan 8.360 nan 0.000 0.455 43 V N -1.217 118.710 119.914 0.021 0.000 3.102 43 V HA 0.916 5.034 4.120 -0.003 0.000 0.312 43 V C -0.732 175.380 176.094 0.031 0.000 1.135 43 V CA -1.189 61.125 62.300 0.024 0.000 1.022 43 V CB 2.103 33.944 31.823 0.031 0.000 1.056 43 V HN 0.606 nan 8.190 nan 0.000 0.436 44 A N 3.007 125.844 122.820 0.028 0.000 2.385 44 A HA 0.827 5.146 4.320 -0.003 0.000 0.290 44 A C -1.309 176.294 177.584 0.032 0.000 1.094 44 A CA -0.442 51.610 52.037 0.026 0.000 0.729 44 A CB 1.288 20.290 19.000 0.003 0.000 1.194 44 A HN 1.544 nan 8.150 nan 0.000 0.442 45 L N 3.255 124.519 121.223 0.068 0.000 2.322 45 L HA 0.917 5.255 4.340 -0.003 0.000 0.281 45 L C -1.186 175.732 176.870 0.081 0.000 1.014 45 L CA -0.693 54.211 54.840 0.107 0.000 0.815 45 L CB 1.527 43.705 42.059 0.199 0.000 1.247 45 L HN 0.735 nan 8.230 nan 0.000 0.421 46 L N 4.021 125.274 121.223 0.051 0.000 2.445 46 L HA 0.557 4.896 4.340 -0.003 0.000 0.262 46 L C -1.193 175.703 176.870 0.043 0.000 0.974 46 L CA -0.502 54.340 54.840 0.004 0.000 0.822 46 L CB 1.786 43.812 42.059 -0.056 0.000 1.339 46 L HN 0.699 nan 8.230 nan 0.000 0.409 47 K N 2.760 123.191 120.400 0.052 0.000 2.248 47 K HA 0.516 4.834 4.320 -0.003 0.000 0.281 47 K C -0.440 176.172 176.600 0.020 0.000 1.054 47 K CA -0.315 56.004 56.287 0.054 0.000 0.903 47 K CB 0.873 33.418 32.500 0.075 0.000 1.077 47 K HN 0.826 nan 8.250 nan 0.000 0.474 48 S N 2.575 118.286 115.700 0.019 0.000 2.564 48 S HA 0.316 4.784 4.470 -0.003 0.000 0.278 48 S C 0.661 175.268 174.600 0.011 0.000 1.333 48 S CA -0.783 57.420 58.200 0.005 0.000 1.048 48 S CB 1.373 64.577 63.200 0.007 0.000 0.900 48 S HN 0.698 nan 8.310 nan 0.000 0.505 49 G N 0.927 109.726 108.800 -0.001 0.000 2.535 49 G HA2 0.519 4.478 3.960 -0.003 0.000 0.282 49 G HA3 0.519 4.478 3.960 -0.003 0.000 0.282 49 G C -0.349 174.557 174.900 0.010 0.000 1.350 49 G CA -1.146 43.956 45.100 0.003 0.000 1.039 49 G HN 0.807 nan 8.290 nan 0.000 0.509 50 I N 0.836 121.411 120.570 0.008 0.000 2.331 50 I HA 0.540 4.708 4.170 -0.003 0.000 0.292 50 I C 0.749 176.872 176.117 0.009 0.000 0.998 50 I CA 0.287 61.596 61.300 0.014 0.000 1.267 50 I CB 0.850 38.855 38.000 0.009 0.000 1.386 50 I HN 0.957 nan 8.210 nan 0.000 0.476 51 G N 4.928 113.739 108.800 0.018 0.000 2.662 51 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.686 51 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.686 51 G C 0.032 174.932 174.900 -0.000 0.000 1.271 51 G CA -0.618 44.489 45.100 0.011 0.000 0.816 51 G HN 0.678 nan 8.290 nan 0.000 0.608 52 K N -0.225 120.170 120.400 -0.008 0.000 2.009 52 K HA -0.007 4.311 4.320 -0.003 0.000 0.210 52 K C 2.707 179.285 176.600 -0.035 0.000 1.049 52 K CA 1.906 58.186 56.287 -0.011 0.000 0.929 52 K CB -0.307 32.172 32.500 -0.035 0.000 0.714 52 K HN 0.377 nan 8.250 nan 0.000 0.440 53 V N 1.161 121.046 119.914 -0.048 0.000 2.343 53 V HA -0.261 3.857 4.120 -0.003 0.000 0.247 53 V C 2.281 178.349 176.094 -0.044 0.000 1.051 53 V CA 2.052 64.320 62.300 -0.053 0.000 1.036 53 V CB -0.687 31.105 31.823 -0.052 0.000 0.654 53 V HN 0.405 nan 8.190 nan 0.000 0.451 54 A N -0.025 122.776 122.820 -0.033 0.000 1.902 54 A HA -0.126 4.193 4.320 -0.003 0.000 0.217 54 A C 2.422 179.986 177.584 -0.033 0.000 1.181 54 A CA 2.139 54.159 52.037 -0.029 0.000 0.623 54 A CB -0.797 18.191 19.000 -0.020 0.000 0.818 54 A HN 0.569 nan 8.150 nan 0.000 0.443 55 A N -0.204 122.597 122.820 -0.031 0.000 1.902 55 A HA 0.178 4.497 4.320 -0.003 0.000 0.217 55 A C 2.502 180.052 177.584 -0.057 0.000 1.181 55 A CA 2.050 54.064 52.037 -0.038 0.000 0.623 55 A CB -0.995 17.986 19.000 -0.031 0.000 0.818 55 A HN 1.053 nan 8.150 nan 0.000 0.443 56 A N -0.284 122.498 122.820 -0.063 0.000 1.902 56 A HA -0.065 4.254 4.320 -0.003 0.000 0.217 56 A C 2.212 179.759 177.584 -0.062 0.000 1.181 56 A CA 1.488 53.478 52.037 -0.079 0.000 0.623 56 A CB -0.648 18.291 19.000 -0.101 0.000 0.818 56 A HN 0.627 nan 8.150 nan 0.000 0.443 57 L N -0.542 120.649 121.223 -0.053 0.000 1.989 57 L HA -0.134 4.205 4.340 -0.003 0.000 0.211 57 L C 2.501 179.340 176.870 -0.051 0.000 1.071 57 L CA 1.884 56.697 54.840 -0.044 0.000 0.749 57 L CB -0.664 41.371 42.059 -0.041 0.000 0.890 57 L HN 0.402 nan 8.230 nan 0.000 0.431 58 G N -1.154 107.611 108.800 -0.058 0.000 2.402 58 G HA2 -0.259 3.700 3.960 -0.003 0.000 0.216 58 G HA3 -0.259 3.700 3.960 -0.003 0.000 0.216 58 G C 1.626 176.474 174.900 -0.087 0.000 1.162 58 G CA 0.695 45.753 45.100 -0.070 0.000 0.777 58 G HN 0.592 nan 8.290 nan 0.000 0.539 59 A N 0.346 123.112 122.820 -0.090 0.000 1.908 59 A HA -0.037 4.282 4.320 -0.003 0.000 0.218 59 A C 2.529 180.012 177.584 -0.168 0.000 1.181 59 A CA 2.502 54.466 52.037 -0.121 0.000 0.627 59 A CB -0.970 17.961 19.000 -0.116 0.000 0.818 59 A HN 0.303 nan 8.150 nan 0.000 0.445 60 T N 0.477 114.968 114.554 -0.105 0.000 2.746 60 T HA -0.083 4.265 4.350 -0.003 0.000 0.267 60 T C 1.817 176.451 174.700 -0.110 0.000 1.039 60 T CA 1.467 63.528 62.100 -0.066 0.000 1.142 60 T CB -0.380 68.536 68.868 0.079 0.000 0.866 60 T HN 0.374 nan 8.240 nan 0.000 0.444 61 L N 0.408 121.586 121.223 -0.076 0.000 2.046 61 L HA -0.015 4.324 4.340 -0.003 0.000 0.208 61 L C 2.505 179.326 176.870 -0.083 0.000 1.077 61 L CA 1.039 55.842 54.840 -0.063 0.000 0.747 61 L CB -0.544 41.468 42.059 -0.079 0.000 0.896 61 L HN 0.236 nan 8.230 nan 0.000 0.432 62 L N -0.322 120.827 121.223 -0.123 0.000 2.046 62 L HA -0.236 4.102 4.340 -0.003 0.000 0.208 62 L C 2.492 179.261 176.870 -0.169 0.000 1.077 62 L CA 1.347 56.118 54.840 -0.116 0.000 0.747 62 L CB -0.052 41.938 42.059 -0.115 0.000 0.896 62 L HN 0.221 nan 8.230 nan 0.000 0.432 63 L N -0.459 120.557 121.223 -0.346 0.000 2.056 63 L HA -0.200 4.138 4.340 -0.003 0.000 0.207 63 L C 2.566 179.160 176.870 -0.460 0.000 1.078 63 L CA 1.256 55.763 54.840 -0.556 0.000 0.749 63 L CB -0.528 40.822 42.059 -1.183 0.000 0.901 63 L HN 0.330 nan 8.230 nan 0.000 0.433 64 E N -0.085 119.905 120.200 -0.350 0.000 2.047 64 E HA -0.263 4.085 4.350 -0.003 0.000 0.191 64 E C 2.120 178.733 176.600 0.021 0.000 0.987 64 E CA 1.631 58.030 56.400 -0.003 0.000 0.799 64 E CB -0.113 29.674 29.700 0.144 0.000 0.752 64 E HN 0.438 nan 8.360 nan 0.000 0.449 65 H N -1.522 117.507 119.070 -0.067 0.000 2.372 65 H HA 0.063 4.618 4.556 -0.003 0.000 0.301 65 H C 1.574 176.872 175.328 -0.050 0.000 1.065 65 H CA 2.012 58.032 56.048 -0.047 0.000 1.364 65 H CB -0.042 29.686 29.762 -0.056 0.000 1.406 65 H HN 0.306 nan 8.280 nan 0.000 0.521 66 C N 0.324 119.623 119.300 -0.002 0.000 2.674 66 C HA 0.208 4.667 4.460 -0.003 0.000 0.276 66 C C 0.465 175.422 174.990 -0.056 0.000 1.300 66 C CA -0.173 58.825 59.018 -0.033 0.000 1.732 66 C CB -0.293 27.449 27.740 0.004 0.000 2.076 66 C HN 0.554 nan 8.230 nan 0.000 0.548 67 K N 0.394 120.752 120.400 -0.071 0.000 3.451 67 K HA -0.164 4.154 4.320 -0.003 0.000 0.273 67 K C -2.470 174.108 176.600 -0.037 0.000 0.944 67 K CA 0.155 56.410 56.287 -0.052 0.000 0.734 67 K CB -1.350 31.134 32.500 -0.027 0.000 1.437 67 K HN 0.484 nan 8.250 nan 0.000 0.454 68 P HA 0.042 nan 4.420 nan 0.000 0.274 68 P C -0.027 177.267 177.300 -0.011 0.000 1.246 68 P CA -0.149 62.935 63.100 -0.025 0.000 0.795 68 P CB 0.684 32.367 31.700 -0.028 0.000 1.006 69 D N -0.748 119.650 120.400 -0.003 0.000 2.249 69 D HA 0.044 4.683 4.640 -0.003 0.000 0.205 69 D C 0.793 177.103 176.300 0.016 0.000 0.962 69 D CA 1.083 55.086 54.000 0.006 0.000 0.860 69 D CB 0.488 41.287 40.800 -0.002 0.000 0.955 69 D HN 0.293 nan 8.370 nan 0.000 0.505 70 V N -2.226 117.698 119.914 0.016 0.000 3.188 70 V HA 0.517 4.636 4.120 -0.003 0.000 0.305 70 V C -1.329 174.790 176.094 0.041 0.000 1.232 70 V CA -1.067 61.253 62.300 0.034 0.000 1.043 70 V CB 3.116 34.951 31.823 0.020 0.000 1.068 70 V HN -0.234 nan 8.190 nan 0.000 0.439 71 I N 2.502 123.120 120.570 0.080 0.000 2.545 71 I HA 0.560 4.729 4.170 -0.003 0.000 0.292 71 I C -0.706 175.475 176.117 0.107 0.000 1.040 71 I CA -0.617 60.732 61.300 0.082 0.000 1.068 71 I CB 1.927 39.982 38.000 0.092 0.000 1.251 71 I HN 0.650 nan 8.210 nan 0.000 0.424 72 I N 5.957 126.571 120.570 0.073 0.000 2.362 72 I HA 0.314 4.482 4.170 -0.003 0.000 0.289 72 I C 0.066 176.225 176.117 0.069 0.000 0.994 72 I CA -0.390 60.956 61.300 0.076 0.000 1.158 72 I CB 1.514 39.544 38.000 0.050 0.000 1.315 72 I HN 0.509 nan 8.210 nan 0.000 0.451 73 N N 5.521 124.273 118.700 0.087 0.000 2.443 73 N HA 0.400 5.139 4.740 -0.003 0.000 0.269 73 N C -0.833 174.716 175.510 0.065 0.000 0.985 73 N CA -0.266 52.820 53.050 0.060 0.000 0.921 73 N CB 1.515 40.026 38.487 0.041 0.000 1.195 73 N HN 0.684 nan 8.380 nan 0.000 0.492 74 T N 0.508 115.095 114.554 0.055 0.000 2.949 74 T HA 0.922 5.271 4.350 -0.003 0.000 0.287 74 T C 0.514 175.256 174.700 0.070 0.000 1.034 74 T CA -0.516 61.621 62.100 0.061 0.000 1.018 74 T CB 2.153 71.050 68.868 0.049 0.000 1.135 74 T HN 0.621 nan 8.240 nan 0.000 0.532 75 G N 0.315 109.168 108.800 0.088 0.000 2.360 75 G HA2 0.492 4.451 3.960 -0.003 0.000 0.276 75 G HA3 0.492 4.451 3.960 -0.003 0.000 0.276 75 G C -0.914 174.088 174.900 0.169 0.000 1.256 75 G CA -0.217 44.954 45.100 0.119 0.000 0.890 75 G HN 1.582 nan 8.290 nan 0.000 0.486 76 S N -1.092 114.746 115.700 0.230 0.000 2.634 76 S HA 1.012 5.480 4.470 -0.003 0.000 0.296 76 S C -0.257 174.477 174.600 0.224 0.000 1.104 76 S CA 0.400 58.786 58.200 0.311 0.000 0.920 76 S CB 1.954 65.473 63.200 0.533 0.000 1.111 76 S HN 2.541 nan 8.310 nan 0.000 0.493 77 A N 0.334 123.256 122.820 0.171 0.000 2.610 77 A HA 0.853 5.172 4.320 -0.003 0.000 0.291 77 A C -0.107 177.498 177.584 0.034 0.000 1.086 77 A CA -0.497 51.599 52.037 0.099 0.000 0.677 77 A CB 0.748 19.795 19.000 0.077 0.000 1.278 77 A HN 1.597 nan 8.150 nan 0.000 0.414 78 G N -0.201 108.597 108.800 -0.004 0.000 2.372 78 G HA2 0.549 4.507 3.960 -0.003 0.000 0.283 78 G HA3 0.549 4.507 3.960 -0.003 0.000 0.283 78 G C 0.313 175.188 174.900 -0.042 0.000 1.177 78 G CA 0.256 45.325 45.100 -0.052 0.000 0.842 78 G HN 1.320 nan 8.290 nan 0.000 0.503 79 G N 0.479 109.253 108.800 -0.043 0.000 2.372 79 G HA2 0.434 4.392 3.960 -0.003 0.000 0.283 79 G HA3 0.434 4.392 3.960 -0.003 0.000 0.283 79 G C 0.710 175.591 174.900 -0.032 0.000 1.177 79 G CA -0.608 44.476 45.100 -0.026 0.000 0.842 79 G HN 0.534 nan 8.290 nan 0.000 0.503 80 L N 1.646 122.856 121.223 -0.022 0.000 2.408 80 L HA 0.262 4.600 4.340 -0.003 0.000 0.215 80 L C 1.894 178.759 176.870 -0.009 0.000 1.081 80 L CA 0.184 55.011 54.840 -0.022 0.000 0.840 80 L CB 0.026 42.075 42.059 -0.017 0.000 1.002 80 L HN 0.545 nan 8.230 nan 0.000 0.468 81 A N 0.555 123.375 122.820 -0.000 0.000 2.362 81 A HA 0.340 4.658 4.320 -0.003 0.000 0.276 81 A C -1.712 175.873 177.584 0.001 0.000 1.153 81 A CA -1.109 50.931 52.037 0.005 0.000 0.813 81 A CB 0.165 19.172 19.000 0.011 0.000 1.081 81 A HN -0.029 nan 8.150 nan 0.000 0.507 82 P HA -0.145 nan 4.420 nan 0.000 0.219 82 P C 1.416 178.718 177.300 0.003 0.000 1.146 82 P CA 1.989 65.090 63.100 0.000 0.000 0.808 82 P CB 0.024 31.724 31.700 0.001 0.000 0.779 83 T N -3.859 110.699 114.554 0.007 0.000 3.085 83 T HA 0.065 4.414 4.350 -0.003 0.000 0.263 83 T C 0.792 175.499 174.700 0.012 0.000 1.127 83 T CA 0.164 62.270 62.100 0.009 0.000 1.103 83 T CB -0.752 68.122 68.868 0.011 0.000 0.921 83 T HN -0.025 nan 8.240 nan 0.000 0.510 84 L N 1.196 122.425 121.223 0.011 0.000 2.464 84 L HA 0.369 4.708 4.340 -0.003 0.000 0.264 84 L C 0.528 177.406 176.870 0.013 0.000 1.199 84 L CA -0.337 54.512 54.840 0.014 0.000 0.818 84 L CB 0.475 42.540 42.059 0.011 0.000 1.102 84 L HN 0.010 nan 8.230 nan 0.000 0.473 85 K N 1.095 121.507 120.400 0.021 0.000 2.385 85 K HA 0.419 4.737 4.320 -0.003 0.000 0.248 85 K C -1.001 175.617 176.600 0.031 0.000 0.955 85 K CA -0.866 55.435 56.287 0.024 0.000 0.816 85 K CB 2.267 34.786 32.500 0.031 0.000 1.250 85 K HN 0.163 nan 8.250 nan 0.000 0.434 86 V N 1.385 121.314 119.914 0.025 0.000 2.694 86 V HA 0.128 4.247 4.120 -0.003 0.000 0.306 86 V C 1.498 177.663 176.094 0.119 0.000 1.054 86 V CA 1.945 64.263 62.300 0.029 0.000 1.161 86 V CB 0.324 32.157 31.823 0.016 0.000 0.916 86 V HN 1.087 nan 8.190 nan 0.000 0.490 87 G N 3.615 112.546 108.800 0.218 0.000 2.213 87 G HA2 -0.188 3.771 3.960 -0.003 0.000 0.236 87 G HA3 -0.188 3.771 3.960 -0.003 0.000 0.236 87 G C 0.017 175.010 174.900 0.156 0.000 0.991 87 G CA 0.060 45.314 45.100 0.257 0.000 0.629 87 G HN 0.666 nan 8.290 nan 0.000 0.517 88 D N 0.648 121.115 120.400 0.112 0.000 2.382 88 D HA 0.426 5.064 4.640 -0.003 0.000 0.240 88 D C 0.792 177.150 176.300 0.096 0.000 1.146 88 D CA 0.163 54.211 54.000 0.081 0.000 0.897 88 D CB 0.575 41.410 40.800 0.058 0.000 1.197 88 D HN 0.130 nan 8.370 nan 0.000 0.432 89 I N 2.301 122.916 120.570 0.076 0.000 2.359 89 I HA 0.144 4.313 4.170 -0.003 0.000 0.284 89 I C -0.025 176.131 176.117 0.064 0.000 1.018 89 I CA -0.655 60.691 61.300 0.077 0.000 1.173 89 I CB 0.808 38.845 38.000 0.062 0.000 1.326 89 I HN -0.040 nan 8.210 nan 0.000 0.462 90 V N 7.335 127.290 119.914 0.068 0.000 2.530 90 V HA 0.243 4.362 4.120 -0.003 0.000 0.282 90 V C 0.347 176.477 176.094 0.060 0.000 1.048 90 V CA -0.395 61.940 62.300 0.058 0.000 0.997 90 V CB 1.871 33.727 31.823 0.055 0.000 0.987 90 V HN 0.412 nan 8.190 nan 0.000 0.477 91 V N 4.914 124.859 119.914 0.051 0.000 2.384 91 V HA 0.334 4.452 4.120 -0.003 0.000 0.287 91 V C 0.360 176.487 176.094 0.054 0.000 1.020 91 V CA -0.604 61.727 62.300 0.052 0.000 0.850 91 V CB 1.920 33.765 31.823 0.037 0.000 0.987 91 V HN 1.009 nan 8.190 nan 0.000 0.436 92 S N 2.100 117.845 115.700 0.074 0.000 2.533 92 S HA 0.104 4.572 4.470 -0.003 0.000 0.282 92 S C 0.618 175.255 174.600 0.061 0.000 1.304 92 S CA -0.089 58.164 58.200 0.087 0.000 1.063 92 S CB 0.868 64.161 63.200 0.156 0.000 0.881 92 S HN 0.851 nan 8.310 nan 0.000 0.493 93 D N 1.407 121.839 120.400 0.052 0.000 2.338 93 D HA 0.092 4.731 4.640 -0.003 0.000 0.208 93 D C 0.514 176.846 176.300 0.053 0.000 0.997 93 D CA 0.549 54.567 54.000 0.029 0.000 0.880 93 D CB -0.189 40.625 40.800 0.024 0.000 0.980 93 D HN 0.900 nan 8.370 nan 0.000 0.509 94 E N -1.070 119.186 120.200 0.092 0.000 2.423 94 E HA 0.675 5.023 4.350 -0.003 0.000 0.280 94 E C -1.749 174.934 176.600 0.140 0.000 1.030 94 E CA -1.460 55.023 56.400 0.140 0.000 0.812 94 E CB 1.563 31.319 29.700 0.093 0.000 1.313 94 E HN 0.036 nan 8.360 nan 0.000 0.456 95 A N 1.512 124.435 122.820 0.171 0.000 2.371 95 A HA 0.798 5.117 4.320 -0.003 0.000 0.311 95 A C -0.876 176.727 177.584 0.032 0.000 1.068 95 A CA -0.747 51.336 52.037 0.078 0.000 0.744 95 A CB 1.270 20.298 19.000 0.046 0.000 1.239 95 A HN 0.555 nan 8.150 nan 0.000 0.435 96 R N 0.618 121.063 120.500 -0.092 0.000 2.725 96 R HA 0.434 4.772 4.340 -0.003 0.000 0.277 96 R C -1.630 174.540 176.300 -0.217 0.000 0.987 96 R CA -0.606 55.408 56.100 -0.143 0.000 0.901 96 R CB 1.884 32.142 30.300 -0.071 0.000 1.207 96 R HN 0.744 nan 8.270 nan 0.000 0.463 97 Y N 1.618 121.915 120.300 -0.004 0.000 2.377 97 Y HA 0.013 4.562 4.550 -0.003 0.000 0.330 97 Y C 1.574 177.443 175.900 -0.051 0.000 1.108 97 Y CA -0.071 57.986 58.100 -0.072 0.000 1.308 97 Y CB 0.682 39.125 38.460 -0.027 0.000 1.216 97 Y HN 0.767 nan 8.280 nan 0.000 0.518 98 H N -1.192 117.937 119.070 0.098 0.000 2.548 98 H HA 0.035 4.589 4.556 -0.003 0.000 0.265 98 H C 0.222 175.816 175.328 0.442 0.000 0.969 98 H CA 0.625 56.814 56.048 0.235 0.000 1.155 98 H CB 0.070 29.864 29.762 0.054 0.000 1.394 98 H HN 0.599 nan 8.280 nan 0.000 0.570 99 D N 0.259 120.755 120.400 0.159 0.000 2.538 99 D HA 0.303 4.942 4.640 -0.003 0.000 0.231 99 D C 0.153 176.450 176.300 -0.005 0.000 1.229 99 D CA -0.315 53.771 54.000 0.144 0.000 0.828 99 D CB -0.219 40.591 40.800 0.017 0.000 1.035 99 D HN 0.438 nan 8.370 nan 0.000 0.495 100 A N 0.241 123.016 122.820 -0.074 0.000 2.305 100 A HA 0.586 4.905 4.320 -0.003 0.000 0.322 100 A C -1.000 176.381 177.584 -0.339 0.000 1.187 100 A CA -0.610 51.330 52.037 -0.163 0.000 0.825 100 A CB 1.150 20.096 19.000 -0.090 0.000 1.164 100 A HN 0.070 nan 8.150 nan 0.000 0.498 101 D N 1.777 122.053 120.400 -0.207 0.000 2.354 101 D HA 0.290 4.928 4.640 -0.003 0.000 0.230 101 D C -0.583 175.729 176.300 0.019 0.000 1.361 101 D CA -0.128 53.762 54.000 -0.185 0.000 0.992 101 D CB 1.275 42.034 40.800 -0.068 0.000 1.409 101 D HN 0.613 nan 8.370 nan 0.000 0.573 102 V N 1.842 121.806 119.914 0.084 0.000 2.838 102 V HA 0.261 4.380 4.120 -0.003 0.000 0.363 102 V C 1.591 177.920 176.094 0.392 0.000 1.324 102 V CA 0.321 62.791 62.300 0.283 0.000 1.220 102 V CB -0.380 31.550 31.823 0.180 0.000 1.328 102 V HN 0.505 nan 8.190 nan 0.000 0.595 103 T N -1.901 112.795 114.554 0.236 0.000 2.881 103 T HA -0.087 4.261 4.350 -0.003 0.000 0.270 103 T C 1.917 176.691 174.700 0.123 0.000 1.068 103 T CA 1.687 63.904 62.100 0.195 0.000 1.131 103 T CB -0.236 68.737 68.868 0.175 0.000 0.871 103 T HN 0.917 nan 8.240 nan 0.000 0.479 104 A N 0.816 123.675 122.820 0.066 0.000 2.076 104 A HA 0.161 4.480 4.320 -0.003 0.000 0.220 104 A C 1.480 178.877 177.584 -0.313 0.000 1.160 104 A CA 0.768 52.704 52.037 -0.168 0.000 0.653 104 A CB -0.942 17.864 19.000 -0.324 0.000 0.801 104 A HN 0.616 nan 8.150 nan 0.000 0.455 105 F N -1.102 118.906 119.950 0.098 0.000 2.639 105 F HA 0.415 4.941 4.527 -0.003 0.000 0.300 105 F C 1.702 177.441 175.800 -0.101 0.000 1.109 105 F CA 0.461 58.504 58.000 0.071 0.000 1.335 105 F CB 0.235 39.370 39.000 0.224 0.000 1.014 105 F HN 0.309 nan 8.300 nan 0.000 0.537 106 G N -0.993 107.814 108.800 0.013 0.000 2.175 106 G HA2 -0.312 3.647 3.960 -0.003 0.000 0.244 106 G HA3 -0.312 3.647 3.960 -0.003 0.000 0.244 106 G C 0.107 174.868 174.900 -0.232 0.000 0.982 106 G CA -0.448 44.570 45.100 -0.137 0.000 0.641 106 G HN 0.291 nan 8.290 nan 0.000 0.527 107 Y N 0.939 121.294 120.300 0.091 0.000 2.299 107 Y HA 0.522 5.071 4.550 -0.002 0.000 0.335 107 Y C 1.035 176.964 175.900 0.047 0.000 1.287 107 Y CA -0.109 58.024 58.100 0.055 0.000 1.424 107 Y CB 0.493 38.983 38.460 0.049 0.000 1.326 107 Y HN 0.294 nan 8.280 nan 0.000 0.567 108 E N 0.730 121.041 120.200 0.184 0.000 2.373 108 E HA 0.023 4.371 4.350 -0.003 0.000 0.263 108 E C -1.244 175.446 176.600 0.149 0.000 1.073 108 E CA -0.546 55.930 56.400 0.127 0.000 0.894 108 E CB 0.438 30.192 29.700 0.090 0.000 1.008 108 E HN 0.602 nan 8.360 nan 0.000 0.420 109 Y N 2.978 123.307 120.300 0.049 0.000 2.712 109 Y HA 0.162 4.710 4.550 -0.003 0.000 0.333 109 Y C 1.271 177.268 175.900 0.163 0.000 1.225 109 Y CA 1.958 60.096 58.100 0.063 0.000 1.499 109 Y CB 0.615 39.037 38.460 -0.063 0.000 1.288 109 Y HN 0.778 nan 8.280 nan 0.000 0.575 110 G N 3.411 111.993 108.800 -0.363 0.000 2.253 110 G HA2 -0.324 3.634 3.960 -0.003 0.000 0.251 110 G HA3 -0.324 3.634 3.960 -0.003 0.000 0.251 110 G C 0.216 175.179 174.900 0.106 0.000 0.998 110 G CA 0.285 45.428 45.100 0.071 0.000 0.621 110 G HN 0.794 nan 8.290 nan 0.000 0.524 111 Q N 0.534 120.358 119.800 0.040 0.000 2.259 111 Q HA 0.696 5.035 4.340 -0.003 0.000 0.249 111 Q C -0.101 175.863 176.000 -0.060 0.000 0.914 111 Q CA -0.564 55.240 55.803 0.001 0.000 0.904 111 Q CB 0.601 29.356 28.738 0.028 0.000 1.213 111 Q HN 0.447 nan 8.270 nan 0.000 0.428 112 L N 4.795 125.962 121.223 -0.094 0.000 2.330 112 L HA 0.545 4.883 4.340 -0.003 0.000 0.271 112 L C -2.163 174.494 176.870 -0.355 0.000 1.013 112 L CA -2.612 52.111 54.840 -0.195 0.000 0.816 112 L CB 1.815 43.848 42.059 -0.044 0.000 1.287 112 L HN 0.625 nan 8.230 nan 0.000 0.435 113 P HA 0.080 nan 4.420 nan 0.000 0.264 113 P C 0.580 177.763 177.300 -0.195 0.000 1.193 113 P CA 0.698 63.457 63.100 -0.568 0.000 0.763 113 P CB 0.658 32.032 31.700 -0.544 0.000 0.810 114 G N 1.038 109.789 108.800 -0.081 0.000 2.176 114 G HA2 -0.225 3.734 3.960 -0.003 0.000 0.253 114 G HA3 -0.225 3.734 3.960 -0.003 0.000 0.253 114 G C 0.114 175.020 174.900 0.009 0.000 0.979 114 G CA -0.016 45.086 45.100 0.003 0.000 0.641 114 G HN 0.668 nan 8.290 nan 0.000 0.530 115 C N 1.260 120.508 119.300 -0.088 0.000 2.848 115 C HA 0.845 5.303 4.460 -0.003 0.000 0.317 115 C C -1.872 172.923 174.990 -0.326 0.000 1.260 115 C CA -1.440 57.442 59.018 -0.226 0.000 1.656 115 C CB 2.006 29.546 27.740 -0.332 0.000 2.174 115 C HN 0.359 nan 8.230 nan 0.000 0.479 116 P HA 0.227 nan 4.420 nan 0.000 0.274 116 P C 0.136 177.101 177.300 -0.557 0.000 1.231 116 P CA 0.153 62.983 63.100 -0.451 0.000 0.790 116 P CB 0.737 32.157 31.700 -0.467 0.000 0.951 117 A N 2.305 124.947 122.820 -0.297 0.000 1.972 117 A HA 0.145 4.463 4.320 -0.003 0.000 0.219 117 A C 1.241 178.656 177.584 -0.281 0.000 1.169 117 A CA 1.628 53.542 52.037 -0.204 0.000 0.635 117 A CB -1.015 17.955 19.000 -0.050 0.000 0.810 117 A HN 0.695 nan 8.150 nan 0.000 0.446 118 G N -1.632 106.961 108.800 -0.345 0.000 2.617 118 G HA2 0.529 4.488 3.960 -0.003 0.000 0.306 118 G HA3 0.529 4.488 3.960 -0.003 0.000 0.306 118 G C -0.998 173.677 174.900 -0.375 0.000 1.360 118 G CA -0.673 44.261 45.100 -0.278 0.000 0.983 118 G HN 0.050 nan 8.290 nan 0.000 0.496 119 F N 1.209 121.124 119.950 -0.058 0.000 2.411 119 F HA 0.405 4.930 4.527 -0.002 0.000 0.355 119 F C 0.918 176.852 175.800 0.224 0.000 1.117 119 F CA -0.438 57.587 58.000 0.042 0.000 1.139 119 F CB 1.785 40.775 39.000 -0.017 0.000 1.120 119 F HN 0.046 nan 8.300 nan 0.000 0.493 120 K N 2.857 123.453 120.400 0.328 0.000 2.227 120 K HA 0.613 4.931 4.320 -0.003 0.000 0.280 120 K C 0.049 176.583 176.600 -0.111 0.000 1.041 120 K CA -0.621 55.756 56.287 0.149 0.000 0.905 120 K CB 1.240 33.775 32.500 0.059 0.000 1.068 120 K HN 0.722 nan 8.250 nan 0.000 0.470 121 A N 2.661 125.299 122.820 -0.303 0.000 2.406 121 A HA -0.002 4.317 4.320 -0.003 0.000 0.243 121 A C -0.256 177.053 177.584 -0.458 0.000 1.082 121 A CA -0.230 51.310 52.037 -0.829 0.000 0.786 121 A CB 0.185 18.952 19.000 -0.389 0.000 1.029 121 A HN 0.830 nan 8.150 nan 0.000 0.495 122 D N 0.172 120.297 120.400 -0.459 0.000 2.348 122 D HA 0.184 4.823 4.640 -0.003 0.000 0.253 122 D C 0.442 176.659 176.300 -0.138 0.000 1.161 122 D CA -0.169 53.697 54.000 -0.224 0.000 0.876 122 D CB 0.634 41.326 40.800 -0.180 0.000 1.160 122 D HN 0.438 nan 8.370 nan 0.000 0.459 123 D N 3.053 123.401 120.400 -0.088 0.000 2.133 123 D HA -0.193 4.445 4.640 -0.003 0.000 0.192 123 D C 1.487 177.760 176.300 -0.045 0.000 1.001 123 D CA 1.367 55.334 54.000 -0.055 0.000 0.844 123 D CB 0.140 40.919 40.800 -0.036 0.000 0.944 123 D HN 0.513 nan 8.370 nan 0.000 0.447 124 K N -0.005 120.368 120.400 -0.043 0.000 2.097 124 K HA 0.009 4.327 4.320 -0.003 0.000 0.205 124 K C 2.335 178.915 176.600 -0.033 0.000 1.050 124 K CA 0.428 56.695 56.287 -0.032 0.000 0.938 124 K CB -0.024 32.460 32.500 -0.027 0.000 0.718 124 K HN 0.150 nan 8.250 nan 0.000 0.442 125 L N 0.705 121.899 121.223 -0.049 0.000 2.093 125 L HA -0.137 4.201 4.340 -0.003 0.000 0.208 125 L C 2.306 179.156 176.870 -0.033 0.000 1.085 125 L CA 0.984 55.799 54.840 -0.042 0.000 0.755 125 L CB -0.414 41.609 42.059 -0.060 0.000 0.904 125 L HN 0.160 nan 8.230 nan 0.000 0.435 126 I N 0.179 120.721 120.570 -0.047 0.000 2.179 126 I HA -0.298 3.870 4.170 -0.003 0.000 0.242 126 I C 2.853 178.962 176.117 -0.013 0.000 1.088 126 I CA 1.300 62.583 61.300 -0.029 0.000 1.357 126 I CB -0.437 37.541 38.000 -0.037 0.000 1.051 126 I HN 0.199 nan 8.210 nan 0.000 0.409 127 A N 0.701 123.512 122.820 -0.016 0.000 1.908 127 A HA -0.198 4.121 4.320 -0.003 0.000 0.218 127 A C 2.533 180.116 177.584 -0.003 0.000 1.181 127 A CA 1.987 54.020 52.037 -0.007 0.000 0.627 127 A CB -0.911 18.083 19.000 -0.009 0.000 0.818 127 A HN 0.451 nan 8.150 nan 0.000 0.445 128 A N -0.223 122.594 122.820 -0.005 0.000 1.902 128 A HA 0.151 4.469 4.320 -0.003 0.000 0.217 128 A C 2.509 180.097 177.584 0.005 0.000 1.181 128 A CA 2.164 54.201 52.037 -0.000 0.000 0.623 128 A CB -1.010 17.988 19.000 -0.003 0.000 0.818 128 A HN 1.061 nan 8.150 nan 0.000 0.443 129 A N -0.191 122.632 122.820 0.006 0.000 1.877 129 A HA -0.174 4.144 4.320 -0.003 0.000 0.216 129 A C 1.915 179.508 177.584 0.015 0.000 1.186 129 A CA 1.659 53.704 52.037 0.013 0.000 0.620 129 A CB -0.583 18.428 19.000 0.017 0.000 0.822 129 A HN 0.624 nan 8.150 nan 0.000 0.443 130 E N -0.285 119.922 120.200 0.012 0.000 2.118 130 E HA -0.132 4.217 4.350 -0.003 0.000 0.195 130 E C 2.280 178.887 176.600 0.012 0.000 0.992 130 E CA 0.971 57.379 56.400 0.013 0.000 0.804 130 E CB -0.278 29.429 29.700 0.011 0.000 0.741 130 E HN 0.631 nan 8.360 nan 0.000 0.458 131 A N 0.612 123.438 122.820 0.010 0.000 1.898 131 A HA -0.177 4.142 4.320 -0.003 0.000 0.216 131 A C 2.405 179.996 177.584 0.011 0.000 1.181 131 A CA 1.117 53.160 52.037 0.010 0.000 0.620 131 A CB -0.765 18.240 19.000 0.008 0.000 0.819 131 A HN 0.358 nan 8.150 nan 0.000 0.442 132 C N -0.717 118.591 119.300 0.012 0.000 2.429 132 C HA -0.046 4.413 4.460 -0.003 0.000 0.277 132 C C 2.566 177.563 174.990 0.013 0.000 1.262 132 C CA 0.886 59.912 59.018 0.013 0.000 1.733 132 C CB -1.349 26.399 27.740 0.014 0.000 2.010 132 C HN 0.624 nan 8.230 nan 0.000 0.483 133 I N 1.497 122.076 120.570 0.015 0.000 2.179 133 I HA -0.222 3.947 4.170 -0.003 0.000 0.242 133 I C 2.752 178.878 176.117 0.015 0.000 1.088 133 I CA 1.750 63.060 61.300 0.017 0.000 1.357 133 I CB -0.524 37.489 38.000 0.022 0.000 1.051 133 I HN 0.276 nan 8.210 nan 0.000 0.409 134 A N -0.109 122.720 122.820 0.014 0.000 1.933 134 A HA -0.252 4.066 4.320 -0.003 0.000 0.218 134 A C 2.304 179.894 177.584 0.010 0.000 1.175 134 A CA 1.714 53.759 52.037 0.013 0.000 0.628 134 A CB -0.624 18.383 19.000 0.012 0.000 0.814 134 A HN 0.492 nan 8.150 nan 0.000 0.444 135 E N -0.473 119.733 120.200 0.010 0.000 2.204 135 E HA -0.087 4.261 4.350 -0.003 0.000 0.195 135 E C 1.143 177.746 176.600 0.006 0.000 0.990 135 E CA 0.620 57.025 56.400 0.008 0.000 0.821 135 E CB -0.101 29.604 29.700 0.008 0.000 0.750 135 E HN 0.620 nan 8.360 nan 0.000 0.477 136 L N 0.870 122.097 121.223 0.007 0.000 2.653 136 L HA 0.103 4.441 4.340 -0.003 0.000 0.231 136 L C -0.089 176.784 176.870 0.005 0.000 1.153 136 L CA -0.126 54.717 54.840 0.004 0.000 0.933 136 L CB 0.083 42.144 42.059 0.003 0.000 1.175 136 L HN 0.102 nan 8.230 nan 0.000 0.473 137 N N -0.090 118.614 118.700 0.008 0.000 2.776 137 N HA -0.177 4.562 4.740 -0.003 0.000 0.250 137 N C -0.296 175.222 175.510 0.013 0.000 1.112 137 N CA 0.815 53.871 53.050 0.009 0.000 0.733 137 N CB -1.592 36.899 38.487 0.007 0.000 1.097 137 N HN 0.305 nan 8.380 nan 0.000 0.558 138 L N 0.072 121.304 121.223 0.015 0.000 2.358 138 L HA 0.428 4.766 4.340 -0.003 0.000 0.268 138 L C 0.808 177.693 176.870 0.024 0.000 1.032 138 L CA -0.810 54.043 54.840 0.021 0.000 0.805 138 L CB 1.041 43.113 42.059 0.022 0.000 1.253 138 L HN -0.066 nan 8.230 nan 0.000 0.452 139 N N 1.049 119.767 118.700 0.031 0.000 2.457 139 N HA 0.477 5.216 4.740 -0.003 0.000 0.250 139 N C -0.893 174.638 175.510 0.035 0.000 0.982 139 N CA -0.266 52.802 53.050 0.030 0.000 0.941 139 N CB 1.429 39.934 38.487 0.032 0.000 1.120 139 N HN 0.655 nan 8.380 nan 0.000 0.505 140 A N 2.829 125.667 122.820 0.030 0.000 2.309 140 A HA 0.608 4.927 4.320 -0.003 0.000 0.298 140 A C -0.697 176.905 177.584 0.029 0.000 1.165 140 A CA -0.492 51.564 52.037 0.031 0.000 0.821 140 A CB 0.609 19.625 19.000 0.027 0.000 1.102 140 A HN 0.458 nan 8.150 nan 0.000 0.500 141 V N 3.501 123.435 119.914 0.033 0.000 2.443 141 V HA 0.406 4.525 4.120 -0.003 0.000 0.293 141 V C 0.248 176.360 176.094 0.031 0.000 1.021 141 V CA -0.656 61.661 62.300 0.030 0.000 0.848 141 V CB 1.360 33.202 31.823 0.031 0.000 0.998 141 V HN 0.989 nan 8.190 nan 0.000 0.424 142 R N 2.738 123.254 120.500 0.027 0.000 2.357 142 R HA 0.723 5.061 4.340 -0.003 0.000 0.296 142 R C 0.216 176.534 176.300 0.030 0.000 1.052 142 R CA 0.469 56.585 56.100 0.028 0.000 0.988 142 R CB 1.369 31.681 30.300 0.021 0.000 1.025 142 R HN 1.016 nan 8.270 nan 0.000 0.469 143 G N 2.624 111.445 108.800 0.036 0.000 2.342 143 G HA2 0.187 4.146 3.960 -0.003 0.000 0.297 143 G HA3 0.187 4.146 3.960 -0.003 0.000 0.297 143 G C -2.059 172.868 174.900 0.045 0.000 1.313 143 G CA -0.947 44.175 45.100 0.038 0.000 0.830 143 G HN 0.566 nan 8.290 nan 0.000 0.506 144 L N 0.476 121.726 121.223 0.046 0.000 2.331 144 L HA 0.759 5.098 4.340 -0.003 0.000 0.278 144 L C -0.295 176.590 176.870 0.025 0.000 1.106 144 L CA -0.320 54.547 54.840 0.044 0.000 0.824 144 L CB 0.396 42.489 42.059 0.057 0.000 1.142 144 L HN 0.394 nan 8.230 nan 0.000 0.443 145 I N 5.915 126.496 120.570 0.018 0.000 2.404 145 I HA 0.436 4.605 4.170 -0.003 0.000 0.293 145 I C -0.488 175.600 176.117 -0.048 0.000 0.992 145 I CA -0.990 60.312 61.300 0.003 0.000 1.149 145 I CB 1.902 39.920 38.000 0.030 0.000 1.315 145 I HN 0.533 nan 8.210 nan 0.000 0.446 146 V N 2.009 121.882 119.914 -0.069 0.000 2.667 146 V HA 0.733 4.852 4.120 -0.003 0.000 0.308 146 V C -0.167 175.952 176.094 0.041 0.000 1.048 146 V CA -0.294 61.936 62.300 -0.117 0.000 0.928 146 V CB 1.636 33.282 31.823 -0.295 0.000 1.004 146 V HN 0.706 nan 8.190 nan 0.000 0.444 147 S N 1.523 117.227 115.700 0.008 0.000 2.568 147 S HA 1.001 5.469 4.470 -0.003 0.000 0.293 147 S C 0.048 174.495 174.600 -0.255 0.000 1.089 147 S CA -0.130 58.073 58.200 0.005 0.000 0.945 147 S CB 1.800 65.014 63.200 0.024 0.000 1.077 147 S HN 1.630 nan 8.310 nan 0.000 0.485 148 G N 0.187 108.825 108.800 -0.270 0.000 2.632 148 G HA2 0.465 4.423 3.960 -0.003 0.000 0.292 148 G HA3 0.465 4.423 3.960 -0.003 0.000 0.292 148 G C -1.097 173.753 174.900 -0.085 0.000 1.465 148 G CA -0.621 44.202 45.100 -0.462 0.000 0.824 148 G HN 0.501 nan 8.290 nan 0.000 0.509 149 D N 0.081 120.452 120.400 -0.048 0.000 2.349 149 D HA 0.257 4.896 4.640 -0.003 0.000 0.224 149 D C 1.376 177.726 176.300 0.083 0.000 1.029 149 D CA 0.797 54.810 54.000 0.022 0.000 0.879 149 D CB 0.610 41.406 40.800 -0.007 0.000 0.906 149 D HN 0.602 nan 8.370 nan 0.000 0.528 150 A N 0.789 123.685 122.820 0.127 0.000 2.252 150 A HA 0.337 4.656 4.320 -0.003 0.000 0.309 150 A C -0.391 177.317 177.584 0.207 0.000 1.285 150 A CA -0.612 51.525 52.037 0.166 0.000 0.900 150 A CB -0.195 18.905 19.000 0.167 0.000 1.157 150 A HN 0.116 nan 8.150 nan 0.000 0.536 151 F N 4.364 124.347 119.950 0.055 0.000 2.578 151 F HA 0.280 4.806 4.527 -0.002 0.000 0.376 151 F C -0.033 175.782 175.800 0.025 0.000 1.085 151 F CA -0.155 57.864 58.000 0.032 0.000 1.260 151 F CB 0.393 39.387 39.000 -0.009 0.000 1.095 151 F HN 0.386 nan 8.300 nan 0.000 0.573 152 I N 7.212 127.355 120.570 -0.712 0.000 2.315 152 I HA 0.167 4.336 4.170 -0.003 0.000 0.291 152 I C -0.155 175.538 176.117 -0.705 0.000 1.006 152 I CA -0.310 60.672 61.300 -0.529 0.000 1.265 152 I CB 0.979 38.753 38.000 -0.377 0.000 1.387 152 I HN 0.750 nan 8.210 nan 0.000 0.475 153 N N 3.931 122.425 118.700 -0.343 0.000 2.330 153 N HA 0.143 4.882 4.740 -0.003 0.000 0.249 153 N C -0.395 175.074 175.510 -0.067 0.000 1.413 153 N CA -0.317 52.620 53.050 -0.189 0.000 0.817 153 N CB 0.527 39.010 38.487 -0.008 0.000 1.362 153 N HN 0.556 nan 8.380 nan 0.000 0.499 154 G N -0.501 108.254 108.800 -0.075 0.000 2.680 154 G HA2 0.449 4.408 3.960 -0.003 0.000 0.290 154 G HA3 0.449 4.408 3.960 -0.003 0.000 0.290 154 G C 0.565 175.438 174.900 -0.046 0.000 1.355 154 G CA -0.138 44.939 45.100 -0.038 0.000 0.903 154 G HN 0.121 nan 8.290 nan 0.000 0.474 155 S N -0.671 115.010 115.700 -0.031 0.000 2.383 155 S HA -0.127 4.341 4.470 -0.003 0.000 0.227 155 S C 2.190 176.771 174.600 -0.032 0.000 1.026 155 S CA 1.667 59.848 58.200 -0.031 0.000 0.981 155 S CB -0.361 62.826 63.200 -0.022 0.000 0.818 155 S HN 0.363 nan 8.310 nan 0.000 0.472 156 V N 2.471 122.369 119.914 -0.028 0.000 2.270 156 V HA -0.023 4.095 4.120 -0.003 0.000 0.245 156 V C 2.985 179.060 176.094 -0.031 0.000 1.043 156 V CA 1.923 64.207 62.300 -0.026 0.000 1.014 156 V CB -1.722 30.091 31.823 -0.017 0.000 0.645 156 V HN 0.639 nan 8.190 nan 0.000 0.447 157 G N -0.268 108.510 108.800 -0.036 0.000 2.422 157 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.218 157 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.218 157 G C 1.608 176.461 174.900 -0.078 0.000 1.146 157 G CA 1.127 46.198 45.100 -0.050 0.000 0.769 157 G HN 0.430 nan 8.290 nan 0.000 0.547 158 L N 1.277 122.452 121.223 -0.080 0.000 2.017 158 L HA 0.141 4.479 4.340 -0.003 0.000 0.208 158 L C 3.070 179.914 176.870 -0.043 0.000 1.073 158 L CA 2.210 57.002 54.840 -0.079 0.000 0.745 158 L CB -0.606 41.411 42.059 -0.071 0.000 0.894 158 L HN 0.219 nan 8.230 nan 0.000 0.432 159 A N -0.565 122.236 122.820 -0.031 0.000 1.902 159 A HA -0.278 4.041 4.320 -0.003 0.000 0.217 159 A C 2.457 180.044 177.584 0.005 0.000 1.181 159 A CA 2.038 54.066 52.037 -0.015 0.000 0.623 159 A CB -0.656 18.326 19.000 -0.028 0.000 0.818 159 A HN 0.529 nan 8.150 nan 0.000 0.443 160 K N -0.315 120.081 120.400 -0.007 0.000 2.057 160 K HA -0.083 4.236 4.320 -0.003 0.000 0.207 160 K C 1.836 178.472 176.600 0.061 0.000 1.049 160 K CA 1.576 57.871 56.287 0.014 0.000 0.931 160 K CB -0.302 32.206 32.500 0.012 0.000 0.714 160 K HN 0.498 nan 8.250 nan 0.000 0.440 161 I N 0.708 121.303 120.570 0.042 0.000 2.226 161 I HA -0.265 3.904 4.170 -0.003 0.000 0.245 161 I C 2.446 178.660 176.117 0.162 0.000 1.100 161 I CA 1.232 62.605 61.300 0.121 0.000 1.374 161 I CB -0.176 37.791 38.000 -0.054 0.000 1.057 161 I HN 0.181 nan 8.210 nan 0.000 0.413 162 R N -0.627 119.921 120.500 0.079 0.000 2.148 162 R HA -0.186 4.152 4.340 -0.003 0.000 0.227 162 R C 2.367 178.698 176.300 0.052 0.000 1.103 162 R CA 1.014 57.154 56.100 0.068 0.000 0.983 162 R CB -0.469 29.853 30.300 0.037 0.000 0.874 162 R HN 0.526 nan 8.270 nan 0.000 0.451 163 H N 0.680 119.719 119.070 -0.053 0.000 2.333 163 H HA 0.002 4.557 4.556 -0.003 0.000 0.302 163 H C 1.221 176.432 175.328 -0.194 0.000 1.075 163 H CA 1.205 57.189 56.048 -0.106 0.000 1.348 163 H CB 0.332 30.024 29.762 -0.117 0.000 1.393 163 H HN 0.126 nan 8.280 nan 0.000 0.509 164 N N 0.123 118.643 118.700 -0.300 0.000 2.354 164 N HA -0.077 4.662 4.740 -0.003 0.000 0.179 164 N C -0.355 174.587 175.510 -0.947 0.000 1.021 164 N CA 0.709 53.324 53.050 -0.725 0.000 0.887 164 N CB 0.155 38.122 38.487 -0.867 0.000 0.974 164 N HN 0.202 nan 8.380 nan 0.000 0.437 165 F N -0.489 119.424 119.950 -0.062 0.000 2.710 165 F HA 0.375 4.901 4.527 -0.002 0.000 0.345 165 F C -1.827 173.957 175.800 -0.025 0.000 1.362 165 F CA -1.811 56.181 58.000 -0.014 0.000 1.175 165 F CB 1.940 40.967 39.000 0.044 0.000 1.561 165 F HN -0.195 nan 8.300 nan 0.000 0.593 166 P HA -0.192 nan 4.420 nan 0.000 0.218 166 P C 0.992 178.325 177.300 0.054 0.000 1.146 166 P CA 1.644 64.758 63.100 0.023 0.000 0.813 166 P CB 0.192 31.876 31.700 -0.027 0.000 0.778 167 Q N -1.433 118.417 119.800 0.083 0.000 2.360 167 Q HA 0.254 4.592 4.340 -0.003 0.000 0.202 167 Q C 0.536 176.589 176.000 0.088 0.000 0.915 167 Q CA -0.378 55.470 55.803 0.075 0.000 0.943 167 Q CB 0.131 28.910 28.738 0.069 0.000 1.064 167 Q HN 0.133 nan 8.270 nan 0.000 0.511 168 A N 1.473 124.366 122.820 0.121 0.000 2.450 168 A HA 0.227 4.545 4.320 -0.003 0.000 0.255 168 A C 0.871 178.481 177.584 0.045 0.000 1.096 168 A CA -0.080 52.005 52.037 0.080 0.000 0.778 168 A CB -0.098 18.950 19.000 0.079 0.000 1.031 168 A HN 0.532 nan 8.150 nan 0.000 0.494 169 I N -0.999 119.588 120.570 0.028 0.000 4.288 169 I HA 0.612 4.781 4.170 -0.003 0.000 0.331 169 I C 0.559 176.682 176.117 0.010 0.000 1.322 169 I CA 0.387 61.699 61.300 0.020 0.000 1.149 169 I CB 0.323 38.338 38.000 0.025 0.000 1.112 169 I HN 0.537 nan 8.210 nan 0.000 0.403 170 A N 0.937 123.761 122.820 0.007 0.000 2.572 170 A HA 0.792 5.111 4.320 -0.003 0.000 0.295 170 A C -1.393 176.188 177.584 -0.005 0.000 1.072 170 A CA -0.525 51.514 52.037 0.004 0.000 0.691 170 A CB 2.380 21.394 19.000 0.024 0.000 1.291 170 A HN 0.120 nan 8.150 nan 0.000 0.404 171 V N 1.389 121.297 119.914 -0.010 0.000 2.760 171 V HA 0.856 4.975 4.120 -0.003 0.000 0.309 171 V C -0.984 175.125 176.094 0.025 0.000 1.077 171 V CA -0.063 62.238 62.300 0.003 0.000 0.910 171 V CB 1.846 33.636 31.823 -0.056 0.000 1.008 171 V HN 1.431 nan 8.190 nan 0.000 0.424 172 E N 5.453 125.695 120.200 0.070 0.000 2.310 172 E HA 0.508 4.857 4.350 -0.003 0.000 0.243 172 E C -0.460 176.205 176.600 0.109 0.000 1.027 172 E CA -0.590 55.865 56.400 0.092 0.000 0.887 172 E CB 1.008 30.764 29.700 0.093 0.000 1.828 172 E HN 0.416 nan 8.360 nan 0.000 0.456 173 M N -0.524 119.139 119.600 0.104 0.000 2.306 173 M HA 0.363 4.842 4.480 -0.003 0.000 0.292 173 M C -0.109 176.224 176.300 0.055 0.000 1.018 173 M CA 0.325 55.677 55.300 0.086 0.000 1.007 173 M CB 0.521 33.186 32.600 0.108 0.000 1.510 173 M HN 0.484 nan 8.290 nan 0.000 0.537 174 E N 0.042 120.269 120.200 0.044 0.000 2.535 174 E HA 0.296 4.644 4.350 -0.003 0.000 0.216 174 E C 1.779 178.368 176.600 -0.018 0.000 0.845 174 E CA 0.504 56.915 56.400 0.018 0.000 1.306 174 E CB 0.067 29.776 29.700 0.015 0.000 1.291 174 E HN 0.280 nan 8.360 nan 0.000 0.635 175 A N 0.781 123.589 122.820 -0.019 0.000 1.903 175 A HA -0.270 4.048 4.320 -0.003 0.000 0.219 175 A C 2.205 179.689 177.584 -0.168 0.000 1.191 175 A CA 2.539 54.535 52.037 -0.068 0.000 0.638 175 A CB -1.231 17.756 19.000 -0.023 0.000 0.823 175 A HN 0.266 nan 8.150 nan 0.000 0.451 176 T N 0.098 114.550 114.554 -0.171 0.000 2.821 176 T HA 0.068 4.416 4.350 -0.003 0.000 0.267 176 T C 2.167 176.637 174.700 -0.383 0.000 1.046 176 T CA 1.406 63.289 62.100 -0.362 0.000 1.139 176 T CB -0.429 68.108 68.868 -0.552 0.000 0.871 176 T HN 0.634 nan 8.240 nan 0.000 0.454 177 A N 1.224 123.996 122.820 -0.080 0.000 1.902 177 A HA 0.004 4.323 4.320 -0.003 0.000 0.217 177 A C 2.277 179.752 177.584 -0.183 0.000 1.181 177 A CA 1.126 53.157 52.037 -0.010 0.000 0.623 177 A CB -0.736 18.287 19.000 0.039 0.000 0.818 177 A HN 0.508 nan 8.150 nan 0.000 0.443 178 I N -0.390 120.052 120.570 -0.214 0.000 2.252 178 I HA -0.244 3.924 4.170 -0.003 0.000 0.245 178 I C 2.955 178.810 176.117 -0.437 0.000 1.102 178 I CA 0.952 62.102 61.300 -0.251 0.000 1.385 178 I CB -0.274 37.609 38.000 -0.195 0.000 1.064 178 I HN 0.355 nan 8.210 nan 0.000 0.414 179 A N -0.193 122.221 122.820 -0.677 0.000 1.902 179 A HA -0.301 4.017 4.320 -0.003 0.000 0.217 179 A C 2.210 179.294 177.584 -0.832 0.000 1.181 179 A CA 1.933 53.285 52.037 -1.141 0.000 0.623 179 A CB -1.156 17.175 19.000 -1.115 0.000 0.818 179 A HN 0.560 nan 8.150 nan 0.000 0.443 180 H N -0.759 117.627 119.070 -1.140 0.000 2.321 180 H HA -0.113 4.441 4.556 -0.002 0.000 0.300 180 H C 1.977 177.114 175.328 -0.318 0.000 1.087 180 H CA 1.536 56.901 56.048 -1.138 0.000 1.319 180 H CB 0.089 29.346 29.762 -0.842 0.000 1.379 180 H HN 0.216 nan 8.280 nan 0.000 0.501 181 V N 0.149 119.995 119.914 -0.113 0.000 2.295 181 V HA -0.344 3.774 4.120 -0.003 0.000 0.246 181 V C 2.863 179.068 176.094 0.184 0.000 1.049 181 V CA 1.662 63.987 62.300 0.042 0.000 1.024 181 V CB -0.665 31.147 31.823 -0.019 0.000 0.648 181 V HN 0.689 nan 8.190 nan 0.000 0.447 182 C N -0.568 118.755 119.300 0.037 0.000 2.413 182 C HA -0.221 4.237 4.460 -0.003 0.000 0.276 182 C C 2.701 177.846 174.990 0.259 0.000 1.248 182 C CA 1.397 60.492 59.018 0.129 0.000 1.742 182 C CB -1.465 26.324 27.740 0.081 0.000 2.017 182 C HN 0.700 nan 8.230 nan 0.000 0.481 183 H N 1.163 120.332 119.070 0.165 0.000 2.319 183 H HA -0.123 4.431 4.556 -0.003 0.000 0.299 183 H C 1.744 177.206 175.328 0.223 0.000 1.092 183 H CA 2.092 58.292 56.048 0.253 0.000 1.302 183 H CB -0.325 29.649 29.762 0.354 0.000 1.373 183 H HN 0.396 nan 8.280 nan 0.000 0.497 184 N N 0.001 118.880 118.700 0.299 0.000 2.289 184 N HA -0.105 4.633 4.740 -0.003 0.000 0.184 184 N C 1.163 176.652 175.510 -0.036 0.000 1.016 184 N CA 0.788 53.914 53.050 0.127 0.000 0.872 184 N CB -0.362 38.206 38.487 0.135 0.000 0.973 184 N HN 0.276 nan 8.380 nan 0.000 0.433 185 F N 0.019 119.980 119.950 0.019 0.000 2.727 185 F HA 0.181 4.707 4.527 -0.002 0.000 0.302 185 F C 0.730 176.526 175.800 -0.006 0.000 1.097 185 F CA -0.323 57.680 58.000 0.005 0.000 1.330 185 F CB -0.221 38.785 39.000 0.010 0.000 1.084 185 F HN -0.069 nan 8.300 nan 0.000 0.578 186 N N 0.747 119.514 118.700 0.112 0.000 2.740 186 N HA -0.192 4.547 4.740 -0.003 0.000 0.248 186 N C -1.357 174.218 175.510 0.108 0.000 1.062 186 N CA 0.282 53.361 53.050 0.049 0.000 0.704 186 N CB -1.235 37.258 38.487 0.009 0.000 0.968 186 N HN -0.012 nan 8.380 nan 0.000 0.547 187 V N 1.294 121.305 119.914 0.161 0.000 2.384 187 V HA 0.481 4.599 4.120 -0.003 0.000 0.287 187 V C -1.849 174.355 176.094 0.184 0.000 1.020 187 V CA -1.471 60.914 62.300 0.142 0.000 0.850 187 V CB 1.772 33.664 31.823 0.115 0.000 0.987 187 V HN 0.125 nan 8.190 nan 0.000 0.436 188 P HA 0.240 nan 4.420 nan 0.000 0.265 188 P C -0.915 176.458 177.300 0.121 0.000 1.193 188 P CA 0.266 63.407 63.100 0.069 0.000 0.765 188 P CB 0.205 31.909 31.700 0.007 0.000 0.823 189 F N 1.526 121.501 119.950 0.041 0.000 2.664 189 F HA 0.832 5.357 4.527 -0.003 0.000 0.317 189 F C -1.699 174.119 175.800 0.030 0.000 1.108 189 F CA -1.450 56.567 58.000 0.029 0.000 0.957 189 F CB 1.175 40.190 39.000 0.026 0.000 1.365 189 F HN 0.203 nan 8.300 nan 0.000 0.475 190 V N 2.080 122.098 119.914 0.174 0.000 2.851 190 V HA 0.725 4.844 4.120 -0.003 0.000 0.307 190 V C -1.910 174.352 176.094 0.280 0.000 1.129 190 V CA -0.634 61.725 62.300 0.098 0.000 0.932 190 V CB 2.127 33.956 31.823 0.010 0.000 1.024 190 V HN 0.879 nan 8.190 nan 0.000 0.426 191 V N 6.915 126.997 119.914 0.280 0.000 2.417 191 V HA 0.697 4.815 4.120 -0.003 0.000 0.291 191 V C -0.265 175.905 176.094 0.127 0.000 1.024 191 V CA -0.266 62.156 62.300 0.203 0.000 0.861 191 V CB 1.849 33.796 31.823 0.206 0.000 0.985 191 V HN 0.965 nan 8.190 nan 0.000 0.436 192 V N 3.506 123.479 119.914 0.099 0.000 2.735 192 V HA 0.850 4.968 4.120 -0.003 0.000 0.310 192 V C -0.760 175.386 176.094 0.086 0.000 1.061 192 V CA -0.828 61.521 62.300 0.082 0.000 0.913 192 V CB 2.371 34.234 31.823 0.067 0.000 1.005 192 V HN 0.761 nan 8.190 nan 0.000 0.428 193 R N 2.402 122.957 120.500 0.092 0.000 2.533 193 R HA 0.756 5.094 4.340 -0.003 0.000 0.288 193 R C -0.452 175.929 176.300 0.135 0.000 1.039 193 R CA -0.261 55.907 56.100 0.114 0.000 0.909 193 R CB 1.979 32.342 30.300 0.105 0.000 1.195 193 R HN 1.200 nan 8.270 nan 0.000 0.438 194 A N 4.484 127.419 122.820 0.191 0.000 2.366 194 A HA 0.413 4.731 4.320 -0.003 0.000 0.272 194 A C 0.369 178.138 177.584 0.309 0.000 1.135 194 A CA -0.440 51.762 52.037 0.275 0.000 0.804 194 A CB 0.250 19.453 19.000 0.338 0.000 1.064 194 A HN 0.514 nan 8.150 nan 0.000 0.499 195 I N 3.695 124.383 120.570 0.196 0.000 2.379 195 I HA 0.035 4.204 4.170 -0.003 0.000 0.290 195 I C 1.521 177.471 176.117 -0.278 0.000 1.063 195 I CA 0.553 61.867 61.300 0.022 0.000 1.351 195 I CB 0.521 38.532 38.000 0.019 0.000 1.410 195 I HN 0.843 nan 8.210 nan 0.000 0.505 196 S N 4.248 119.609 115.700 -0.566 0.000 2.478 196 S HA 0.069 4.537 4.470 -0.003 0.000 0.222 196 S C 0.165 174.454 174.600 -0.519 0.000 1.008 196 S CA -0.066 57.385 58.200 -1.248 0.000 0.928 196 S CB -0.116 62.626 63.200 -0.762 0.000 0.781 196 S HN 0.761 nan 8.310 nan 0.000 0.518 197 D N -1.065 119.189 120.400 -0.243 0.000 2.648 197 D HA 0.546 5.184 4.640 -0.003 0.000 0.244 197 D C -1.608 174.645 176.300 -0.079 0.000 1.244 197 D CA -0.890 53.038 54.000 -0.120 0.000 0.772 197 D CB 1.575 42.333 40.800 -0.069 0.000 1.379 197 D HN -0.022 nan 8.370 nan 0.000 0.428 198 V N 0.565 120.449 119.914 -0.051 0.000 2.487 198 V HA 0.748 4.867 4.120 -0.003 0.000 0.298 198 V C 0.522 176.596 176.094 -0.035 0.000 1.028 198 V CA -0.902 61.376 62.300 -0.038 0.000 0.860 198 V CB 1.291 33.100 31.823 -0.023 0.000 0.991 198 V HN 0.998 nan 8.190 nan 0.000 0.427 199 A N 3.601 126.396 122.820 -0.041 0.000 2.603 199 A HA 0.211 4.530 4.320 -0.003 0.000 0.235 199 A C 0.902 178.469 177.584 -0.027 0.000 1.035 199 A CA 0.745 52.758 52.037 -0.041 0.000 0.755 199 A CB -0.367 18.606 19.000 -0.045 0.000 0.954 199 A HN 1.110 nan 8.150 nan 0.000 0.511 200 D N 0.051 120.436 120.400 -0.025 0.000 3.012 200 D HA -0.154 4.484 4.640 -0.003 0.000 0.222 200 D C -0.124 176.169 176.300 -0.011 0.000 1.167 200 D CA 1.918 55.909 54.000 -0.016 0.000 0.854 200 D CB -1.375 39.417 40.800 -0.014 0.000 1.107 200 D HN 0.831 nan 8.370 nan 0.000 0.421 201 Q N -0.658 119.136 119.800 -0.011 0.000 2.285 201 Q HA 0.539 4.878 4.340 -0.003 0.000 0.269 201 Q C 0.114 176.112 176.000 -0.003 0.000 1.030 201 Q CA -0.344 55.455 55.803 -0.006 0.000 0.788 201 Q CB 1.719 30.453 28.738 -0.006 0.000 1.266 201 Q HN 0.238 nan 8.270 nan 0.000 0.438 202 Q N 1.222 121.024 119.800 0.003 0.000 2.271 202 Q HA 0.248 4.586 4.340 -0.003 0.000 0.273 202 Q C -0.046 175.961 176.000 0.011 0.000 1.051 202 Q CA 0.073 55.881 55.803 0.009 0.000 0.901 202 Q CB 1.121 29.866 28.738 0.011 0.000 1.174 202 Q HN 0.539 nan 8.270 nan 0.000 0.385 203 S N 1.044 116.753 115.700 0.015 0.000 2.545 203 S HA 0.490 4.959 4.470 -0.003 0.000 0.275 203 S C 1.306 175.925 174.600 0.032 0.000 1.299 203 S CA 0.472 58.683 58.200 0.019 0.000 1.048 203 S CB 0.308 63.519 63.200 0.017 0.000 0.938 203 S HN 1.102 nan 8.310 nan 0.000 0.496 204 H N 3.951 123.043 119.070 0.037 0.000 2.415 204 H HA 0.406 4.960 4.556 -0.003 0.000 0.297 204 H C 0.698 176.060 175.328 0.056 0.000 1.048 204 H CA 0.952 57.026 56.048 0.042 0.000 1.365 204 H CB -0.248 29.538 29.762 0.039 0.000 1.421 204 H HN 0.604 nan 8.280 nan 0.000 0.533 205 L N 1.940 123.208 121.223 0.074 0.000 2.399 205 L HA 0.390 4.728 4.340 -0.003 0.000 0.266 205 L C 1.002 177.940 176.870 0.114 0.000 1.114 205 L CA -0.502 54.398 54.840 0.099 0.000 0.804 205 L CB 1.947 44.094 42.059 0.147 0.000 1.146 205 L HN 0.540 nan 8.230 nan 0.000 0.451 206 S N 0.796 116.566 115.700 0.118 0.000 2.632 206 S HA 0.215 4.683 4.470 -0.003 0.000 0.271 206 S C 0.917 175.647 174.600 0.217 0.000 1.260 206 S CA -0.511 57.775 58.200 0.144 0.000 1.010 206 S CB 0.487 63.753 63.200 0.111 0.000 0.965 206 S HN 0.582 nan 8.310 nan 0.000 0.534 207 F N 1.143 121.149 119.950 0.094 0.000 2.154 207 F HA -0.191 4.335 4.527 -0.002 0.000 0.301 207 F C 2.032 177.937 175.800 0.175 0.000 1.087 207 F CA 2.227 60.313 58.000 0.144 0.000 1.274 207 F CB -0.279 38.778 39.000 0.095 0.000 1.009 207 F HN 0.866 nan 8.300 nan 0.000 0.485 208 D N 0.066 120.519 120.400 0.088 0.000 2.097 208 D HA -0.186 4.452 4.640 -0.003 0.000 0.195 208 D C 2.347 178.612 176.300 -0.058 0.000 0.989 208 D CA 1.801 55.788 54.000 -0.022 0.000 0.827 208 D CB -0.161 40.662 40.800 0.039 0.000 0.966 208 D HN 0.455 nan 8.370 nan 0.000 0.456 209 E N -0.071 120.134 120.200 0.008 0.000 2.150 209 E HA -0.140 4.208 4.350 -0.003 0.000 0.193 209 E C 1.776 178.366 176.600 -0.017 0.000 0.985 209 E CA 1.053 57.453 56.400 0.000 0.000 0.814 209 E CB -1.216 28.507 29.700 0.039 0.000 0.752 209 E HN 0.500 nan 8.360 nan 0.000 0.466 210 F N 0.623 120.502 119.950 -0.119 0.000 2.075 210 F HA -0.045 4.481 4.527 -0.002 0.000 0.297 210 F C 2.133 177.810 175.800 -0.204 0.000 1.113 210 F CA 1.548 59.468 58.000 -0.134 0.000 1.218 210 F CB -0.470 38.459 39.000 -0.119 0.000 0.984 210 F HN 0.191 nan 8.300 nan 0.000 0.472 211 L N 0.883 121.820 121.223 -0.476 0.000 2.042 211 L HA -0.160 4.178 4.340 -0.003 0.000 0.210 211 L C 2.688 179.334 176.870 -0.374 0.000 1.076 211 L CA 1.986 56.508 54.840 -0.531 0.000 0.749 211 L CB -1.642 40.124 42.059 -0.487 0.000 0.893 211 L HN 0.297 nan 8.230 nan 0.000 0.432 212 A N -1.609 121.056 122.820 -0.258 0.000 1.940 212 A HA -0.160 4.158 4.320 -0.003 0.000 0.219 212 A C 2.303 179.769 177.584 -0.196 0.000 1.176 212 A CA 2.093 54.023 52.037 -0.178 0.000 0.631 212 A CB -0.774 18.157 19.000 -0.115 0.000 0.814 212 A HN 0.267 nan 8.150 nan 0.000 0.446 213 V N -0.766 118.997 119.914 -0.251 0.000 2.379 213 V HA -0.063 4.055 4.120 -0.003 0.000 0.243 213 V C 2.993 178.908 176.094 -0.297 0.000 1.035 213 V CA 1.560 63.722 62.300 -0.231 0.000 1.035 213 V CB -1.077 30.629 31.823 -0.195 0.000 0.673 213 V HN 0.571 nan 8.190 nan 0.000 0.457 214 A N 0.171 122.676 122.820 -0.524 0.000 1.930 214 A HA -0.059 4.259 4.320 -0.003 0.000 0.217 214 A C 2.377 179.787 177.584 -0.290 0.000 1.175 214 A CA 1.949 53.682 52.037 -0.507 0.000 0.627 214 A CB -0.683 17.714 19.000 -1.005 0.000 0.815 214 A HN 0.541 nan 8.150 nan 0.000 0.443 215 A N -0.012 122.645 122.820 -0.271 0.000 1.898 215 A HA -0.141 4.177 4.320 -0.003 0.000 0.216 215 A C 2.105 179.621 177.584 -0.114 0.000 1.181 215 A CA 1.765 53.709 52.037 -0.156 0.000 0.620 215 A CB -0.382 18.534 19.000 -0.139 0.000 0.819 215 A HN 0.550 nan 8.150 nan 0.000 0.442 216 K N -0.431 119.896 120.400 -0.122 0.000 2.025 216 K HA -0.155 4.163 4.320 -0.003 0.000 0.207 216 K C 2.334 178.890 176.600 -0.073 0.000 1.049 216 K CA 1.608 57.843 56.287 -0.087 0.000 0.933 216 K CB -0.242 32.208 32.500 -0.084 0.000 0.714 216 K HN 0.600 nan 8.250 nan 0.000 0.438 217 Q N 0.337 120.084 119.800 -0.088 0.000 2.084 217 Q HA -0.157 4.182 4.340 -0.003 0.000 0.202 217 Q C 2.336 178.309 176.000 -0.045 0.000 0.978 217 Q CA 1.563 57.328 55.803 -0.063 0.000 0.844 217 Q CB -0.171 28.524 28.738 -0.071 0.000 0.898 217 Q HN 0.191 nan 8.270 nan 0.000 0.426 218 S N 0.514 116.182 115.700 -0.053 0.000 2.368 218 S HA -0.164 4.305 4.470 -0.003 0.000 0.225 218 S C 2.112 176.701 174.600 -0.018 0.000 1.030 218 S CA 1.477 59.661 58.200 -0.027 0.000 0.999 218 S CB -0.210 62.975 63.200 -0.025 0.000 0.844 218 S HN 0.558 nan 8.310 nan 0.000 0.459 219 S N 1.547 117.230 115.700 -0.028 0.000 2.382 219 S HA -0.015 4.453 4.470 -0.003 0.000 0.228 219 S C 1.899 176.490 174.600 -0.014 0.000 1.027 219 S CA 1.205 59.393 58.200 -0.020 0.000 0.991 219 S CB -0.825 62.357 63.200 -0.029 0.000 0.823 219 S HN 0.541 nan 8.310 nan 0.000 0.469 220 L N 0.592 121.804 121.223 -0.018 0.000 2.056 220 L HA -0.010 4.329 4.340 -0.003 0.000 0.207 220 L C 2.946 179.813 176.870 -0.004 0.000 1.078 220 L CA 1.709 56.542 54.840 -0.012 0.000 0.749 220 L CB -0.539 41.510 42.059 -0.016 0.000 0.901 220 L HN 0.403 nan 8.230 nan 0.000 0.433 221 M N -0.260 119.338 119.600 -0.003 0.000 2.080 221 M HA -0.202 4.277 4.480 -0.003 0.000 0.260 221 M C 2.215 178.521 176.300 0.010 0.000 1.068 221 M CA 1.852 57.155 55.300 0.005 0.000 1.109 221 M CB -0.039 32.566 32.600 0.007 0.000 1.342 221 M HN 0.059 nan 8.290 nan 0.000 0.405 222 V N 0.798 120.718 119.914 0.010 0.000 2.343 222 V HA -0.282 3.836 4.120 -0.003 0.000 0.247 222 V C 2.273 178.376 176.094 0.014 0.000 1.051 222 V CA 2.370 64.679 62.300 0.014 0.000 1.036 222 V CB -0.954 30.878 31.823 0.015 0.000 0.654 222 V HN 0.614 nan 8.190 nan 0.000 0.451 223 E N -0.111 120.095 120.200 0.010 0.000 2.110 223 E HA -0.243 4.105 4.350 -0.003 0.000 0.193 223 E C 2.387 178.998 176.600 0.018 0.000 0.988 223 E CA 1.508 57.916 56.400 0.013 0.000 0.804 223 E CB -0.196 29.508 29.700 0.006 0.000 0.745 223 E HN 0.542 nan 8.360 nan 0.000 0.458 224 S N -0.253 115.456 115.700 0.015 0.000 2.371 224 S HA -0.120 4.349 4.470 -0.003 0.000 0.224 224 S C 1.930 176.543 174.600 0.022 0.000 1.029 224 S CA 0.857 59.069 58.200 0.019 0.000 0.978 224 S CB -0.243 62.965 63.200 0.014 0.000 0.833 224 S HN 0.351 nan 8.310 nan 0.000 0.466 225 L N 1.787 123.021 121.223 0.018 0.000 2.056 225 L HA 0.093 4.431 4.340 -0.003 0.000 0.207 225 L C 2.314 179.192 176.870 0.014 0.000 1.078 225 L CA 1.525 56.375 54.840 0.016 0.000 0.749 225 L CB -0.875 41.194 42.059 0.017 0.000 0.901 225 L HN 0.217 nan 8.230 nan 0.000 0.433 226 V N -0.344 119.579 119.914 0.016 0.000 2.287 226 V HA -0.329 3.790 4.120 -0.003 0.000 0.248 226 V C 2.631 178.734 176.094 0.015 0.000 1.053 226 V CA 1.915 64.222 62.300 0.012 0.000 1.027 226 V CB -0.666 31.167 31.823 0.018 0.000 0.646 226 V HN 0.573 nan 8.190 nan 0.000 0.447 227 Q N 0.831 120.657 119.800 0.043 0.000 2.050 227 Q HA -0.240 4.099 4.340 -0.003 0.000 0.202 227 Q C 2.232 178.277 176.000 0.074 0.000 0.980 227 Q CA 2.285 58.143 55.803 0.092 0.000 0.840 227 Q CB -0.504 28.290 28.738 0.094 0.000 0.898 227 Q HN 0.597 nan 8.270 nan 0.000 0.424 228 K N -0.472 119.954 120.400 0.043 0.000 2.063 228 K HA -0.125 4.194 4.320 -0.003 0.000 0.208 228 K C 1.902 178.503 176.600 0.001 0.000 1.048 228 K CA 1.490 57.795 56.287 0.030 0.000 0.928 228 K CB -0.214 32.298 32.500 0.021 0.000 0.713 228 K HN 0.328 nan 8.250 nan 0.000 0.442 229 L N -0.063 121.150 121.223 -0.017 0.000 2.376 229 L HA -0.050 4.288 4.340 -0.003 0.000 0.219 229 L C 2.315 179.129 176.870 -0.093 0.000 1.133 229 L CA 0.631 55.447 54.840 -0.040 0.000 0.816 229 L CB -0.216 41.826 42.059 -0.030 0.000 0.933 229 L HN 0.273 nan 8.230 nan 0.000 0.449 230 A N -0.545 122.182 122.820 -0.155 0.000 1.887 230 A HA -0.051 4.268 4.320 -0.003 0.000 0.212 230 A C 1.251 178.493 177.584 -0.570 0.000 1.198 230 A CA 0.765 52.568 52.037 -0.391 0.000 0.628 230 A CB -0.304 18.393 19.000 -0.506 0.000 0.847 230 A HN 0.495 nan 8.150 nan 0.000 0.449 231 H N -1.343 117.728 119.070 0.003 0.000 2.567 231 H HA 0.476 5.031 4.556 -0.003 0.000 0.267 231 H C 0.885 176.214 175.328 0.002 0.000 1.148 231 H CA 0.048 56.097 56.048 0.002 0.000 1.031 231 H CB 0.213 29.976 29.762 0.002 0.000 1.691 231 H HN 0.777 nan 8.280 nan 0.000 0.588 232 G N 0.000 108.833 108.800 0.055 0.000 5.446 232 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 232 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 232 G CA 0.000 45.124 45.100 0.041 0.000 0.502 232 G HN 0.000 nan 8.290 nan 0.000 0.925