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 1br9_1_A DATA FIRST_RESID 1 DATA SEQUENCE cScSPVHPQQ AFcNADVVIR AKAVSEKEVD SGNDIYGNPI KRIQYEIKQI DATA SEQUENCE KMFKGPEKDI EFIYTAPSSA VcGVSLDVGG KKEYLIAGKA EGDGKMHITL DATA SEQUENCE cDFIVPWDTL STTQKKSLNH RYQMGcEcKI TRcPMIPcYI SSPDEcLWMD DATA SEQUENCE WVTEKNINGH QAKFFAcIKR SDGScAWYRG AA 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.098 174.090 0.014 0.000 1.270 1 c CA 0.000 56.341 56.329 0.019 0.000 1.963 1 c CB 0.000 42.524 42.510 0.024 0.000 2.134 2 S N 3.828 119.535 115.700 0.012 0.000 2.532 2 S HA 0.878 5.347 4.470 -0.001 0.000 0.299 2 S C -0.642 173.962 174.600 0.006 0.000 1.105 2 S CA -0.623 57.580 58.200 0.004 0.000 1.018 2 S CB 1.329 64.528 63.200 -0.002 0.000 1.021 2 S HN 0.925 nan 8.310 nan 0.000 0.483 3 c N 2.510 121.110 118.600 0.001 0.000 2.563 3 c HA 0.816 5.385 4.570 -0.001 0.000 0.314 3 c C 0.730 174.815 174.090 -0.008 0.000 1.199 3 c CA -0.863 55.470 56.329 0.006 0.000 1.564 3 c CB 1.507 44.027 42.510 0.016 0.000 2.173 3 c HN 1.033 nan 8.230 nan 0.000 0.485 4 S N 2.308 118.008 115.700 -0.001 0.000 2.580 4 S HA 0.503 4.973 4.470 -0.001 0.000 0.274 4 S C -2.633 171.972 174.600 0.008 0.000 1.329 4 S CA -0.707 57.487 58.200 -0.010 0.000 1.036 4 S CB -0.194 63.008 63.200 0.004 0.000 0.919 4 S HN 0.665 nan 8.310 nan 0.000 0.515 5 P HA 0.322 nan 4.420 nan 0.000 0.268 5 P C -1.169 176.263 177.300 0.219 0.000 1.204 5 P CA -0.440 62.703 63.100 0.071 0.000 0.768 5 P CB 0.338 32.012 31.700 -0.044 0.000 0.842 6 V N 3.223 123.250 119.914 0.189 0.000 2.531 6 V HA 0.196 4.316 4.120 -0.001 0.000 0.301 6 V C 0.310 176.293 176.094 -0.185 0.000 1.034 6 V CA -0.877 61.459 62.300 0.061 0.000 0.865 6 V CB 1.216 33.016 31.823 -0.038 0.000 0.995 6 V HN 0.691 nan 8.190 nan 0.000 0.424 7 H N 7.079 125.705 119.070 -0.740 0.000 2.972 7 H HA 0.094 4.649 4.556 -0.002 0.000 0.343 7 H C -1.860 173.066 175.328 -0.670 0.000 1.054 7 H CA -0.961 54.444 56.048 -1.073 0.000 1.412 7 H CB 1.986 30.931 29.762 -1.362 0.000 1.385 7 H HN 0.337 nan 8.280 nan 0.000 0.600 8 P HA -0.182 nan 4.420 nan 0.000 0.216 8 P C 1.570 178.512 177.300 -0.598 0.000 1.150 8 P CA 1.579 64.114 63.100 -0.943 0.000 0.837 8 P CB 0.070 31.267 31.700 -0.838 0.000 0.786 9 Q N -0.222 119.241 119.800 -0.561 0.000 2.050 9 Q HA -0.280 4.060 4.340 -0.001 0.000 0.202 9 Q C 2.357 178.214 176.000 -0.238 0.000 0.980 9 Q CA 1.683 56.999 55.803 -0.811 0.000 0.840 9 Q CB -0.372 27.981 28.738 -0.642 0.000 0.898 9 Q HN 0.055 nan 8.270 nan 0.000 0.424 10 Q N -0.003 119.703 119.800 -0.158 0.000 2.119 10 Q HA -0.072 4.267 4.340 -0.001 0.000 0.201 10 Q C 1.758 177.738 176.000 -0.034 0.000 0.972 10 Q CA 1.713 57.459 55.803 -0.094 0.000 0.847 10 Q CB -0.380 28.290 28.738 -0.113 0.000 0.903 10 Q HN 0.485 nan 8.270 nan 0.000 0.433 11 A N -0.292 122.491 122.820 -0.063 0.000 1.877 11 A HA -0.161 4.159 4.320 -0.001 0.000 0.216 11 A C 1.984 179.678 177.584 0.183 0.000 1.186 11 A CA 1.370 53.438 52.037 0.052 0.000 0.620 11 A CB -1.068 17.946 19.000 0.024 0.000 0.822 11 A HN 0.579 nan 8.150 nan 0.000 0.443 12 F N 0.595 120.593 119.950 0.080 0.000 2.065 12 F HA -0.294 4.233 4.527 -0.001 0.000 0.298 12 F C 2.437 178.287 175.800 0.083 0.000 1.112 12 F CA 2.074 60.157 58.000 0.137 0.000 1.212 12 F CB -0.597 38.478 39.000 0.126 0.000 0.975 12 F HN 0.303 nan 8.300 nan 0.000 0.476 13 c N 0.729 119.458 118.600 0.214 0.000 2.440 13 c HA -0.120 4.449 4.570 -0.001 0.000 0.278 13 c C 2.441 176.533 174.090 0.004 0.000 1.295 13 c CA 1.121 57.514 56.329 0.106 0.000 1.738 13 c CB -1.450 41.139 42.510 0.132 0.000 1.987 13 c HN 0.541 nan 8.230 nan 0.000 0.492 14 N N 1.638 120.346 118.700 0.013 0.000 2.331 14 N HA 0.051 4.790 4.740 -0.001 0.000 0.180 14 N C 0.727 176.232 175.510 -0.008 0.000 1.019 14 N CA 0.835 53.888 53.050 0.005 0.000 0.881 14 N CB -0.469 38.029 38.487 0.017 0.000 0.972 14 N HN 0.512 nan 8.380 nan 0.000 0.435 15 A N 0.972 123.779 122.820 -0.021 0.000 2.445 15 A HA 0.098 4.417 4.320 -0.001 0.000 0.242 15 A C 0.769 178.319 177.584 -0.056 0.000 1.075 15 A CA -0.284 51.741 52.037 -0.021 0.000 0.777 15 A CB 0.384 19.378 19.000 -0.011 0.000 1.013 15 A HN 0.041 nan 8.150 nan 0.000 0.493 16 D N -0.262 120.124 120.400 -0.023 0.000 2.117 16 D HA 0.002 4.641 4.640 -0.001 0.000 0.198 16 D C 0.482 176.754 176.300 -0.046 0.000 0.982 16 D CA 1.873 55.857 54.000 -0.026 0.000 0.828 16 D CB 0.081 40.883 40.800 0.003 0.000 0.967 16 D HN 0.298 nan 8.370 nan 0.000 0.464 17 V N 0.112 120.006 119.914 -0.034 0.000 2.932 17 V HA 0.432 4.551 4.120 -0.001 0.000 0.307 17 V C -1.652 174.435 176.094 -0.010 0.000 1.147 17 V CA -0.648 61.636 62.300 -0.026 0.000 0.951 17 V CB 2.555 34.382 31.823 0.007 0.000 1.031 17 V HN -0.209 nan 8.190 nan 0.000 0.426 18 V N 7.493 127.420 119.914 0.021 0.000 2.569 18 V HA 0.631 4.751 4.120 -0.001 0.000 0.301 18 V C -0.395 175.868 176.094 0.282 0.000 1.044 18 V CA -0.352 62.020 62.300 0.120 0.000 0.874 18 V CB 1.479 33.370 31.823 0.113 0.000 1.002 18 V HN 0.902 nan 8.190 nan 0.000 0.424 19 I N 1.412 122.137 120.570 0.259 0.000 2.969 19 I HA 0.730 4.900 4.170 -0.001 0.000 0.307 19 I C -0.608 175.672 176.117 0.272 0.000 1.149 19 I CA -1.119 60.300 61.300 0.198 0.000 1.008 19 I CB 2.328 40.345 38.000 0.028 0.000 1.232 19 I HN 0.604 nan 8.210 nan 0.000 0.435 20 R N 3.354 123.951 120.500 0.162 0.000 2.312 20 R HA 0.864 5.203 4.340 -0.001 0.000 0.311 20 R C -1.217 175.024 176.300 -0.100 0.000 1.004 20 R CA -0.214 55.897 56.100 0.019 0.000 0.902 20 R CB 1.491 31.593 30.300 -0.330 0.000 1.073 20 R HN 1.011 nan 8.270 nan 0.000 0.457 21 A N 4.154 126.949 122.820 -0.042 0.000 2.606 21 A HA 0.479 4.798 4.320 -0.001 0.000 0.293 21 A C -1.676 175.911 177.584 0.006 0.000 1.082 21 A CA -1.013 51.000 52.037 -0.040 0.000 0.685 21 A CB 1.640 20.628 19.000 -0.019 0.000 1.284 21 A HN 0.813 nan 8.150 nan 0.000 0.408 22 K N 0.638 121.022 120.400 -0.026 0.000 2.375 22 K HA 0.850 5.170 4.320 -0.001 0.000 0.249 22 K C -0.530 176.062 176.600 -0.014 0.000 0.942 22 K CA -0.412 55.880 56.287 0.008 0.000 0.806 22 K CB 2.427 34.909 32.500 -0.030 0.000 1.227 22 K HN 1.152 nan 8.250 nan 0.000 0.430 23 A N 2.362 125.180 122.820 -0.004 0.000 2.290 23 A HA 0.421 4.741 4.320 -0.001 0.000 0.310 23 A C 0.310 177.899 177.584 0.007 0.000 1.202 23 A CA -0.792 51.222 52.037 -0.037 0.000 0.837 23 A CB 1.215 20.108 19.000 -0.179 0.000 1.139 23 A HN 0.567 nan 8.150 nan 0.000 0.509 24 V N 1.838 121.764 119.914 0.021 0.000 2.908 24 V HA 0.137 4.257 4.120 -0.001 0.000 0.240 24 V C 0.996 177.120 176.094 0.051 0.000 1.117 24 V CA 1.833 64.145 62.300 0.020 0.000 1.133 24 V CB 0.365 32.182 31.823 -0.009 0.000 0.857 24 V HN 1.106 nan 8.190 nan 0.000 0.478 25 S N -1.014 114.737 115.700 0.086 0.000 2.625 25 S HA 0.630 5.099 4.470 -0.001 0.000 0.271 25 S C -1.152 173.538 174.600 0.150 0.000 1.161 25 S CA -0.676 57.586 58.200 0.103 0.000 0.820 25 S CB 2.808 66.051 63.200 0.072 0.000 1.137 25 S HN 0.258 nan 8.310 nan 0.000 0.470 26 E N 0.608 120.866 120.200 0.097 0.000 2.275 26 E HA 0.541 4.891 4.350 -0.001 0.000 0.270 26 E C -1.507 175.069 176.600 -0.040 0.000 0.882 26 E CA -0.634 55.769 56.400 0.005 0.000 0.758 26 E CB 1.396 31.110 29.700 0.025 0.000 1.195 26 E HN 0.785 nan 8.360 nan 0.000 0.419 27 K N 2.496 122.845 120.400 -0.085 0.000 2.509 27 K HA 0.419 4.738 4.320 -0.001 0.000 0.266 27 K C -1.008 175.541 176.600 -0.085 0.000 0.987 27 K CA -0.969 55.279 56.287 -0.064 0.000 0.868 27 K CB 1.909 34.394 32.500 -0.026 0.000 1.421 27 K HN 0.332 nan 8.250 nan 0.000 0.444 28 E N 1.534 121.699 120.200 -0.057 0.000 2.259 28 E HA 0.267 4.616 4.350 -0.001 0.000 0.281 28 E C -0.629 175.957 176.600 -0.023 0.000 1.027 28 E CA -0.823 55.551 56.400 -0.044 0.000 0.838 28 E CB 1.290 30.970 29.700 -0.035 0.000 1.066 28 E HN 0.482 nan 8.360 nan 0.000 0.401 29 V N 0.890 120.800 119.914 -0.007 0.000 3.074 29 V HA 0.486 4.605 4.120 -0.001 0.000 0.314 29 V C -0.610 175.472 176.094 -0.021 0.000 1.117 29 V CA -1.154 61.141 62.300 -0.009 0.000 1.014 29 V CB 1.904 33.733 31.823 0.009 0.000 1.057 29 V HN 0.705 nan 8.190 nan 0.000 0.438 30 D N 1.153 121.531 120.400 -0.036 0.000 2.295 30 D HA 0.448 5.087 4.640 -0.001 0.000 0.248 30 D C 0.546 176.800 176.300 -0.077 0.000 1.154 30 D CA 0.147 54.120 54.000 -0.046 0.000 0.857 30 D CB 1.579 42.355 40.800 -0.040 0.000 1.117 30 D HN 0.621 nan 8.370 nan 0.000 0.468 31 S N 2.228 117.873 115.700 -0.091 0.000 2.575 31 S HA 0.537 5.006 4.470 -0.001 0.000 0.237 31 S C 0.442 174.969 174.600 -0.122 0.000 0.975 31 S CA -0.012 58.099 58.200 -0.148 0.000 0.960 31 S CB 0.189 63.276 63.200 -0.189 0.000 0.822 31 S HN 0.868 nan 8.310 nan 0.000 0.472 32 G N 1.871 110.620 108.800 -0.086 0.000 2.384 32 G HA2 -0.107 3.852 3.960 -0.001 0.000 0.668 32 G HA3 -0.107 3.852 3.960 -0.001 0.000 0.668 32 G C -1.674 173.193 174.900 -0.054 0.000 1.280 32 G CA -1.100 43.957 45.100 -0.071 0.000 0.992 32 G HN 0.214 nan 8.290 nan 0.000 0.512 33 N N 1.178 119.850 118.700 -0.048 0.000 2.417 33 N HA 0.537 5.276 4.740 -0.001 0.000 0.300 33 N C 0.066 175.548 175.510 -0.047 0.000 1.102 33 N CA -0.004 53.025 53.050 -0.034 0.000 0.886 33 N CB 1.590 40.062 38.487 -0.025 0.000 1.203 33 N HN 0.857 nan 8.380 nan 0.000 0.496 34 D N -0.136 120.244 120.400 -0.034 0.000 2.376 34 D HA 0.015 4.654 4.640 -0.001 0.000 0.268 34 D C 1.291 177.515 176.300 -0.126 0.000 1.252 34 D CA -0.421 53.539 54.000 -0.066 0.000 1.041 34 D CB 0.508 41.298 40.800 -0.017 0.000 1.109 34 D HN 0.391 nan 8.370 nan 0.000 0.552 35 I N -1.378 119.032 120.570 -0.266 0.000 2.493 35 I HA -0.204 3.966 4.170 -0.001 0.000 0.254 35 I C 1.074 176.936 176.117 -0.425 0.000 1.160 35 I CA 1.069 62.131 61.300 -0.396 0.000 1.445 35 I CB -0.166 37.495 38.000 -0.566 0.000 1.086 35 I HN 0.303 nan 8.210 nan 0.000 0.433 36 Y N 0.753 121.042 120.300 -0.018 0.000 2.490 36 Y HA 0.380 4.930 4.550 -0.001 0.000 0.281 36 Y C 1.837 177.727 175.900 -0.016 0.000 1.174 36 Y CA 0.069 58.160 58.100 -0.015 0.000 1.295 36 Y CB -0.502 37.951 38.460 -0.013 0.000 1.062 36 Y HN 0.215 nan 8.280 nan 0.000 0.522 37 G N 0.513 109.348 108.800 0.058 0.000 2.136 37 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.242 37 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.242 37 G C -0.243 174.682 174.900 0.042 0.000 0.989 37 G CA -0.121 45.000 45.100 0.036 0.000 0.682 37 G HN 0.492 nan 8.290 nan 0.000 0.522 38 N N 1.842 120.581 118.700 0.064 0.000 2.438 38 N HA 0.529 5.268 4.740 -0.001 0.000 0.282 38 N C -2.602 172.922 175.510 0.023 0.000 1.037 38 N CA -1.778 51.302 53.050 0.049 0.000 0.942 38 N CB 1.614 40.144 38.487 0.071 0.000 1.136 38 N HN 0.040 nan 8.380 nan 0.000 0.481 39 P HA -0.047 nan 4.420 nan 0.000 0.266 39 P C -0.697 176.600 177.300 -0.005 0.000 1.186 39 P CA 0.493 63.590 63.100 -0.006 0.000 0.767 39 P CB 0.582 32.278 31.700 -0.008 0.000 0.820 40 I N 2.884 123.443 120.570 -0.019 0.000 2.330 40 I HA 0.195 4.364 4.170 -0.001 0.000 0.286 40 I C 0.705 176.812 176.117 -0.016 0.000 1.025 40 I CA -0.730 60.560 61.300 -0.016 0.000 1.197 40 I CB 0.736 38.716 38.000 -0.033 0.000 1.358 40 I HN 0.026 nan 8.210 nan 0.000 0.467 41 K N 7.518 127.917 120.400 -0.002 0.000 2.297 41 K HA 0.503 4.823 4.320 -0.001 0.000 0.286 41 K C -0.297 176.312 176.600 0.016 0.000 1.053 41 K CA -0.380 55.907 56.287 0.000 0.000 0.940 41 K CB 1.360 33.861 32.500 0.002 0.000 1.019 41 K HN 0.564 nan 8.250 nan 0.000 0.475 42 R N 1.782 122.295 120.500 0.020 0.000 2.795 42 R HA 0.453 4.793 4.340 -0.001 0.000 0.275 42 R C -0.234 176.081 176.300 0.025 0.000 0.981 42 R CA -1.143 54.990 56.100 0.055 0.000 0.917 42 R CB 1.368 31.742 30.300 0.122 0.000 1.202 42 R HN 0.369 nan 8.270 nan 0.000 0.469 43 I N 2.197 122.748 120.570 -0.032 0.000 2.441 43 I HA 0.080 4.249 4.170 -0.001 0.000 0.287 43 I C 0.390 176.406 176.117 -0.169 0.000 1.049 43 I CA 0.193 61.386 61.300 -0.179 0.000 1.381 43 I CB 0.935 38.717 38.000 -0.364 0.000 1.409 43 I HN 0.518 nan 8.210 nan 0.000 0.523 44 Q N 6.500 126.178 119.800 -0.203 0.000 2.400 44 Q HA 0.268 4.608 4.340 -0.001 0.000 0.255 44 Q C -1.740 174.086 176.000 -0.290 0.000 1.008 44 Q CA -0.580 55.057 55.803 -0.277 0.000 0.841 44 Q CB 0.722 29.376 28.738 -0.141 0.000 1.220 44 Q HN 0.432 nan 8.270 nan 0.000 0.474 45 Y N 2.101 122.315 120.300 -0.143 0.000 2.365 45 Y HA 0.136 4.686 4.550 -0.001 0.000 0.340 45 Y C 0.327 176.215 175.900 -0.020 0.000 1.016 45 Y CA -0.589 57.470 58.100 -0.068 0.000 1.196 45 Y CB 1.008 39.414 38.460 -0.090 0.000 1.167 45 Y HN 0.592 nan 8.280 nan 0.000 0.509 46 E N 5.160 125.472 120.200 0.186 0.000 2.290 46 E HA 0.415 4.764 4.350 -0.001 0.000 0.277 46 E C -0.859 175.722 176.600 -0.032 0.000 1.035 46 E CA -0.377 56.051 56.400 0.046 0.000 0.873 46 E CB 0.462 30.207 29.700 0.075 0.000 1.029 46 E HN 0.679 nan 8.360 nan 0.000 0.419 47 I N 0.670 121.155 120.570 -0.142 0.000 2.957 47 I HA 0.532 4.702 4.170 -0.001 0.000 0.310 47 I C -0.976 175.058 176.117 -0.138 0.000 1.063 47 I CA -1.329 59.905 61.300 -0.109 0.000 1.033 47 I CB 1.779 39.722 38.000 -0.096 0.000 1.230 47 I HN 0.266 nan 8.210 nan 0.000 0.447 48 K N 3.266 123.603 120.400 -0.105 0.000 2.281 48 K HA 0.273 4.592 4.320 -0.001 0.000 0.272 48 K C -0.493 176.038 176.600 -0.115 0.000 1.048 48 K CA -0.284 55.937 56.287 -0.111 0.000 0.898 48 K CB 1.048 33.492 32.500 -0.094 0.000 1.128 48 K HN 0.713 nan 8.250 nan 0.000 0.460 49 Q N 5.027 124.752 119.800 -0.125 0.000 2.262 49 Q HA 0.058 4.397 4.340 -0.001 0.000 0.272 49 Q C 0.200 176.107 176.000 -0.154 0.000 1.076 49 Q CA 0.124 55.849 55.803 -0.130 0.000 0.905 49 Q CB 0.538 29.200 28.738 -0.126 0.000 1.182 49 Q HN 0.857 nan 8.270 nan 0.000 0.390 50 I N 3.215 123.673 120.570 -0.187 0.000 2.480 50 I HA -0.011 4.158 4.170 -0.001 0.000 0.251 50 I C 0.697 176.654 176.117 -0.268 0.000 1.124 50 I CA 0.892 62.055 61.300 -0.228 0.000 1.444 50 I CB 0.151 37.975 38.000 -0.293 0.000 1.098 50 I HN 0.472 nan 8.210 nan 0.000 0.428 51 K N 0.844 121.048 120.400 -0.327 0.000 2.569 51 K HA 0.366 4.685 4.320 -0.001 0.000 0.259 51 K C -1.453 174.831 176.600 -0.527 0.000 0.932 51 K CA -0.528 55.486 56.287 -0.456 0.000 0.833 51 K CB 2.070 34.208 32.500 -0.603 0.000 1.340 51 K HN -0.107 nan 8.250 nan 0.000 0.429 52 M N 5.078 124.418 119.600 -0.433 0.000 2.180 52 M HA 0.337 4.817 4.480 -0.001 0.000 0.350 52 M C -0.981 175.101 176.300 -0.362 0.000 1.125 52 M CA -0.312 54.801 55.300 -0.311 0.000 1.031 52 M CB 0.606 33.121 32.600 -0.142 0.000 1.623 52 M HN 0.768 nan 8.290 nan 0.000 0.451 53 F N 3.353 123.351 119.950 0.080 0.000 2.656 53 F HA 0.239 4.764 4.527 -0.003 0.000 0.291 53 F C 0.339 176.219 175.800 0.133 0.000 1.122 53 F CA 0.100 58.198 58.000 0.163 0.000 1.427 53 F CB 0.278 39.478 39.000 0.335 0.000 1.125 53 F HN 0.452 nan 8.300 nan 0.000 0.583 54 K N -1.303 119.204 120.400 0.178 0.000 2.660 54 K HA 0.652 4.971 4.320 -0.001 0.000 0.285 54 K C -0.523 176.071 176.600 -0.010 0.000 0.997 54 K CA -0.739 55.574 56.287 0.044 0.000 0.861 54 K CB 1.586 34.039 32.500 -0.078 0.000 1.469 54 K HN 0.076 nan 8.250 nan 0.000 0.395 55 G N 0.438 109.224 108.800 -0.024 0.000 2.371 55 G HA2 0.123 4.082 3.960 -0.001 0.000 0.663 55 G HA3 0.123 4.082 3.960 -0.001 0.000 0.663 55 G C -2.958 171.936 174.900 -0.010 0.000 1.311 55 G CA -0.784 44.304 45.100 -0.019 0.000 0.985 55 G HN 0.610 nan 8.290 nan 0.000 0.566 56 P HA 0.245 nan 4.420 nan 0.000 0.269 56 P C 0.559 177.856 177.300 -0.006 0.000 1.211 56 P CA 0.074 63.172 63.100 -0.002 0.000 0.781 56 P CB 0.674 32.377 31.700 0.006 0.000 0.877 57 E N 0.287 120.483 120.200 -0.007 0.000 2.371 57 E HA -0.059 4.291 4.350 -0.001 0.000 0.194 57 E C 0.568 177.158 176.600 -0.017 0.000 1.012 57 E CA 0.073 56.465 56.400 -0.014 0.000 0.860 57 E CB 0.072 29.764 29.700 -0.013 0.000 0.811 57 E HN 0.305 nan 8.360 nan 0.000 0.502 58 K N 1.962 122.357 120.400 -0.009 0.000 2.412 58 K HA -0.030 4.290 4.320 -0.001 0.000 0.284 58 K C -0.833 175.758 176.600 -0.016 0.000 1.046 58 K CA -0.367 55.915 56.287 -0.009 0.000 0.999 58 K CB 0.387 32.891 32.500 0.006 0.000 0.941 58 K HN -0.081 nan 8.250 nan 0.000 0.474 59 D N 3.315 123.696 120.400 -0.032 0.000 2.506 59 D HA -0.067 4.573 4.640 -0.001 0.000 0.234 59 D C 0.309 176.583 176.300 -0.044 0.000 1.143 59 D CA 0.239 54.209 54.000 -0.050 0.000 0.871 59 D CB 0.433 41.192 40.800 -0.068 0.000 1.190 59 D HN 0.313 nan 8.370 nan 0.000 0.459 60 I N 2.429 122.968 120.570 -0.051 0.000 2.471 60 I HA -0.007 4.162 4.170 -0.001 0.000 0.286 60 I C 1.575 177.621 176.117 -0.118 0.000 1.079 60 I CA 0.314 61.587 61.300 -0.046 0.000 1.398 60 I CB 0.364 38.346 38.000 -0.029 0.000 1.403 60 I HN 0.526 nan 8.210 nan 0.000 0.530 61 E N 4.762 124.856 120.200 -0.177 0.000 2.434 61 E HA 0.168 4.517 4.350 -0.001 0.000 0.207 61 E C -0.548 175.639 176.600 -0.688 0.000 0.929 61 E CA 0.183 56.316 56.400 -0.446 0.000 1.001 61 E CB 0.412 29.752 29.700 -0.599 0.000 1.016 61 E HN 0.345 nan 8.360 nan 0.000 0.502 62 F N 1.133 121.039 119.950 -0.073 0.000 2.556 62 F HA 0.513 5.040 4.527 -0.000 0.000 0.314 62 F C -0.377 175.272 175.800 -0.250 0.000 1.106 62 F CA -0.993 56.880 58.000 -0.212 0.000 0.911 62 F CB 1.860 40.660 39.000 -0.333 0.000 1.190 62 F HN -0.168 nan 8.300 nan 0.000 0.448 63 I N 3.225 123.728 120.570 -0.113 0.000 2.436 63 I HA 0.374 4.543 4.170 -0.001 0.000 0.289 63 I C -1.202 174.800 176.117 -0.192 0.000 1.010 63 I CA -0.773 60.486 61.300 -0.068 0.000 1.098 63 I CB 1.580 39.591 38.000 0.018 0.000 1.266 63 I HN 0.494 nan 8.210 nan 0.000 0.434 64 Y N 3.527 123.877 120.300 0.083 0.000 2.528 64 Y HA 0.707 5.256 4.550 -0.001 0.000 0.335 64 Y C 0.458 176.265 175.900 -0.156 0.000 1.093 64 Y CA -0.551 57.558 58.100 0.014 0.000 1.134 64 Y CB 2.202 40.717 38.460 0.091 0.000 1.253 64 Y HN 0.415 nan 8.280 nan 0.000 0.478 65 T N 0.399 114.953 114.554 -0.000 0.000 2.827 65 T HA 0.637 4.986 4.350 -0.001 0.000 0.328 65 T C -1.395 173.295 174.700 -0.016 0.000 1.598 65 T CA -0.529 61.484 62.100 -0.145 0.000 1.043 65 T CB 0.532 69.356 68.868 -0.073 0.000 1.447 65 T HN 0.886 nan 8.240 nan 0.000 0.491 66 A N 3.345 126.172 122.820 0.013 0.000 2.483 66 A HA 0.501 4.820 4.320 -0.001 0.000 0.238 66 A C -1.432 176.162 177.584 0.017 0.000 1.070 66 A CA -0.689 51.377 52.037 0.048 0.000 0.770 66 A CB -0.344 18.694 19.000 0.064 0.000 1.008 66 A HN 0.696 nan 8.150 nan 0.000 0.497 67 P HA -0.083 nan 4.420 nan 0.000 0.216 67 P C 0.566 177.873 177.300 0.010 0.000 1.150 67 P CA 1.709 64.808 63.100 -0.001 0.000 0.843 67 P CB 0.245 31.946 31.700 0.001 0.000 0.787 68 S N -2.252 113.460 115.700 0.020 0.000 2.526 68 S HA 0.330 4.800 4.470 -0.001 0.000 0.293 68 S C 1.244 175.860 174.600 0.027 0.000 1.092 68 S CA -0.216 57.997 58.200 0.022 0.000 0.980 68 S CB 0.911 64.123 63.200 0.020 0.000 1.048 68 S HN 0.043 nan 8.310 nan 0.000 0.483 69 S N 3.680 119.396 115.700 0.027 0.000 2.440 69 S HA -0.080 4.390 4.470 -0.001 0.000 0.238 69 S C 1.928 176.543 174.600 0.025 0.000 1.010 69 S CA 1.038 59.254 58.200 0.026 0.000 0.972 69 S CB -0.695 62.521 63.200 0.026 0.000 0.774 69 S HN 0.958 nan 8.310 nan 0.000 0.501 70 A N 1.513 124.346 122.820 0.023 0.000 1.978 70 A HA 0.055 4.374 4.320 -0.001 0.000 0.220 70 A C 2.004 179.602 177.584 0.024 0.000 1.170 70 A CA 1.619 53.668 52.037 0.021 0.000 0.636 70 A CB -0.813 18.198 19.000 0.018 0.000 0.810 70 A HN 1.307 nan 8.150 nan 0.000 0.448 71 V N -6.011 113.921 119.914 0.029 0.000 2.982 71 V HA 0.356 4.475 4.120 -0.001 0.000 0.368 71 V C 0.486 176.605 176.094 0.043 0.000 1.350 71 V CA -0.317 62.004 62.300 0.035 0.000 1.251 71 V CB -1.542 30.303 31.823 0.038 0.000 1.284 71 V HN 0.734 nan 8.190 nan 0.000 0.533 72 c N -0.488 118.134 118.600 0.037 0.000 4.552 72 c HA -0.112 4.458 4.570 -0.001 0.000 0.268 72 c C 1.528 175.639 174.090 0.035 0.000 1.288 72 c CA -0.119 56.233 56.329 0.039 0.000 1.776 72 c CB -2.367 40.172 42.510 0.048 0.000 1.415 72 c HN 1.240 nan 8.230 nan 0.000 0.729 73 G N 0.174 108.994 108.800 0.032 0.000 2.554 73 G HA2 0.432 4.391 3.960 -0.001 0.000 0.238 73 G HA3 0.432 4.391 3.960 -0.001 0.000 0.238 73 G C -0.230 174.684 174.900 0.023 0.000 1.259 73 G CA 0.224 45.338 45.100 0.023 0.000 0.843 73 G HN 0.689 nan 8.290 nan 0.000 0.582 74 V N 0.905 120.834 119.914 0.025 0.000 2.483 74 V HA 0.394 4.514 4.120 -0.001 0.000 0.295 74 V C 0.265 176.397 176.094 0.064 0.000 1.035 74 V CA -0.638 61.671 62.300 0.014 0.000 0.896 74 V CB 1.822 33.625 31.823 -0.033 0.000 0.986 74 V HN 0.732 nan 8.190 nan 0.000 0.447 75 S N 5.806 121.516 115.700 0.016 0.000 2.457 75 S HA 0.656 5.125 4.470 -0.001 0.000 0.289 75 S C -0.435 174.064 174.600 -0.168 0.000 1.163 75 S CA -0.434 57.785 58.200 0.030 0.000 1.078 75 S CB 0.511 63.735 63.200 0.040 0.000 0.987 75 S HN 0.473 nan 8.310 nan 0.000 0.482 76 L N 2.465 123.473 121.223 -0.359 0.000 2.329 76 L HA 0.437 4.776 4.340 -0.001 0.000 0.279 76 L C -0.010 176.741 176.870 -0.200 0.000 1.014 76 L CA -0.913 53.575 54.840 -0.587 0.000 0.814 76 L CB 1.277 42.668 42.059 -1.114 0.000 1.257 76 L HN 0.485 nan 8.230 nan 0.000 0.424 77 D N 2.775 123.214 120.400 0.065 0.000 2.359 77 D HA 0.163 4.803 4.640 -0.001 0.000 0.250 77 D C -0.278 176.061 176.300 0.065 0.000 1.264 77 D CA -0.074 53.984 54.000 0.096 0.000 0.911 77 D CB 0.939 41.817 40.800 0.130 0.000 1.056 77 D HN 0.031 nan 8.370 nan 0.000 0.499 78 V N 2.587 122.533 119.914 0.053 0.000 3.003 78 V HA 0.559 4.678 4.120 -0.001 0.000 0.305 78 V C 1.454 177.578 176.094 0.049 0.000 1.078 78 V CA 0.561 62.896 62.300 0.058 0.000 1.083 78 V CB 1.448 33.345 31.823 0.123 0.000 1.039 78 V HN 0.862 nan 8.190 nan 0.000 0.481 79 G N 1.767 110.589 108.800 0.037 0.000 2.188 79 G HA2 0.296 4.255 3.960 -0.001 0.000 0.112 79 G HA3 0.296 4.255 3.960 -0.001 0.000 0.112 79 G C 0.797 175.703 174.900 0.011 0.000 1.048 79 G CA -0.038 45.077 45.100 0.026 0.000 0.720 79 G HN 1.970 nan 8.290 nan 0.000 0.487 80 G N -0.205 108.598 108.800 0.005 0.000 2.175 80 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.265 80 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.265 80 G C 1.220 176.109 174.900 -0.019 0.000 0.979 80 G CA 1.855 46.949 45.100 -0.011 0.000 0.663 80 G HN 1.301 nan 8.290 nan 0.000 0.533 81 K N -0.062 120.332 120.400 -0.012 0.000 2.311 81 K HA 0.338 4.657 4.320 -0.001 0.000 0.206 81 K C 0.940 177.504 176.600 -0.060 0.000 1.056 81 K CA -0.210 56.061 56.287 -0.026 0.000 1.051 81 K CB 0.022 32.514 32.500 -0.013 0.000 1.299 81 K HN 0.119 nan 8.250 nan 0.000 0.461 82 K N 2.394 122.744 120.400 -0.084 0.000 2.451 82 K HA 0.023 4.342 4.320 -0.001 0.000 0.280 82 K C -0.512 175.883 176.600 -0.343 0.000 1.020 82 K CA 0.505 56.638 56.287 -0.257 0.000 1.008 82 K CB 0.510 32.774 32.500 -0.394 0.000 0.917 82 K HN 0.312 nan 8.250 nan 0.000 0.478 83 E N 2.523 122.527 120.200 -0.326 0.000 2.266 83 E HA 0.228 4.577 4.350 -0.001 0.000 0.277 83 E C -1.064 175.337 176.600 -0.332 0.000 1.018 83 E CA -0.476 55.790 56.400 -0.224 0.000 0.840 83 E CB 0.809 30.435 29.700 -0.123 0.000 1.082 83 E HN 0.314 nan 8.360 nan 0.000 0.395 84 Y N 0.765 121.103 120.300 0.063 0.000 2.462 84 Y HA 0.294 4.843 4.550 -0.001 0.000 0.346 84 Y C -0.482 175.505 175.900 0.144 0.000 0.976 84 Y CA -1.252 56.900 58.100 0.086 0.000 1.044 84 Y CB 1.223 39.678 38.460 -0.008 0.000 1.230 84 Y HN 0.397 nan 8.280 nan 0.000 0.455 85 L N 4.774 126.192 121.223 0.324 0.000 2.313 85 L HA 0.535 4.874 4.340 -0.001 0.000 0.282 85 L C -1.076 175.782 176.870 -0.020 0.000 1.092 85 L CA 0.053 55.007 54.840 0.190 0.000 0.831 85 L CB -0.217 41.860 42.059 0.031 0.000 1.159 85 L HN 0.502 nan 8.230 nan 0.000 0.442 86 I N 5.802 126.376 120.570 0.006 0.000 2.439 86 I HA 0.596 4.765 4.170 -0.001 0.000 0.285 86 I C -0.339 175.764 176.117 -0.024 0.000 1.021 86 I CA -0.577 60.700 61.300 -0.039 0.000 1.091 86 I CB 1.716 39.708 38.000 -0.013 0.000 1.242 86 I HN 0.756 nan 8.210 nan 0.000 0.439 87 A N 4.582 127.378 122.820 -0.040 0.000 2.330 87 A HA 0.998 5.318 4.320 -0.001 0.000 0.327 87 A C -0.029 177.588 177.584 0.055 0.000 1.155 87 A CA -0.323 51.733 52.037 0.031 0.000 0.803 87 A CB 1.462 20.524 19.000 0.103 0.000 1.208 87 A HN 0.898 nan 8.150 nan 0.000 0.477 88 G N 0.500 109.330 108.800 0.051 0.000 2.489 88 G HA2 0.450 4.409 3.960 -0.001 0.000 0.305 88 G HA3 0.450 4.409 3.960 -0.001 0.000 0.305 88 G C -1.237 173.704 174.900 0.069 0.000 1.311 88 G CA -0.745 44.396 45.100 0.068 0.000 0.813 88 G HN 0.769 nan 8.290 nan 0.000 0.480 89 K N 0.280 120.743 120.400 0.104 0.000 2.276 89 K HA 0.616 4.935 4.320 -0.001 0.000 0.283 89 K C 0.153 176.810 176.600 0.096 0.000 1.044 89 K CA -0.163 56.181 56.287 0.094 0.000 0.944 89 K CB 0.957 33.528 32.500 0.117 0.000 1.012 89 K HN 0.710 nan 8.250 nan 0.000 0.472 90 A N 4.362 127.219 122.820 0.062 0.000 2.320 90 A HA 0.172 4.491 4.320 -0.001 0.000 0.287 90 A C 0.122 177.742 177.584 0.060 0.000 1.181 90 A CA -0.425 51.650 52.037 0.063 0.000 0.831 90 A CB 0.386 19.408 19.000 0.037 0.000 1.102 90 A HN 0.970 nan 8.150 nan 0.000 0.513 91 E N 1.984 122.233 120.200 0.081 0.000 2.474 91 E HA 0.328 4.678 4.350 -0.001 0.000 0.195 91 E C 0.911 177.538 176.600 0.046 0.000 1.039 91 E CA 0.427 56.861 56.400 0.057 0.000 0.881 91 E CB 0.172 29.915 29.700 0.072 0.000 0.970 91 E HN 1.225 nan 8.360 nan 0.000 0.486 92 G N 2.242 111.073 108.800 0.053 0.000 2.781 92 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.683 92 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.683 92 G C -0.158 174.784 174.900 0.069 0.000 1.390 92 G CA -0.283 44.844 45.100 0.046 0.000 0.850 92 G HN 0.246 nan 8.290 nan 0.000 0.557 93 D N -1.450 118.987 120.400 0.061 0.000 3.017 93 D HA 0.186 4.825 4.640 -0.001 0.000 0.220 93 D C 1.798 178.168 176.300 0.117 0.000 1.141 93 D CA 3.266 57.314 54.000 0.080 0.000 0.848 93 D CB -1.203 39.646 40.800 0.082 0.000 1.102 93 D HN 2.629 nan 8.370 nan 0.000 0.427 94 G N -0.128 108.727 108.800 0.092 0.000 2.203 94 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.263 94 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.263 94 G C 0.202 175.198 174.900 0.160 0.000 1.012 94 G CA 0.924 46.078 45.100 0.090 0.000 0.749 94 G HN 0.577 nan 8.290 nan 0.000 0.512 95 K N -0.260 120.263 120.400 0.205 0.000 2.259 95 K HA 0.782 5.101 4.320 -0.001 0.000 0.252 95 K C 0.536 177.278 176.600 0.235 0.000 0.936 95 K CA -0.706 55.766 56.287 0.308 0.000 0.810 95 K CB 1.559 34.315 32.500 0.426 0.000 1.143 95 K HN 0.452 nan 8.250 nan 0.000 0.427 96 M N 0.090 119.843 119.600 0.255 0.000 2.658 96 M HA 0.482 4.962 4.480 -0.001 0.000 0.295 96 M C -1.111 175.375 176.300 0.310 0.000 1.248 96 M CA -0.917 54.514 55.300 0.217 0.000 0.843 96 M CB 2.401 35.075 32.600 0.124 0.000 1.749 96 M HN 0.519 nan 8.290 nan 0.000 0.464 97 H N 2.554 121.718 119.070 0.156 0.000 2.589 97 H HA 0.731 5.286 4.556 -0.001 0.000 0.351 97 H C -1.914 173.474 175.328 0.100 0.000 1.074 97 H CA -0.665 55.474 56.048 0.153 0.000 1.203 97 H CB 1.747 31.577 29.762 0.114 0.000 1.558 97 H HN 0.929 nan 8.280 nan 0.000 0.522 98 I N 1.925 122.321 120.570 -0.289 0.000 2.646 98 I HA 0.602 4.771 4.170 -0.001 0.000 0.299 98 I C -0.412 175.595 176.117 -0.182 0.000 1.036 98 I CA -0.845 60.379 61.300 -0.125 0.000 1.074 98 I CB 2.444 40.404 38.000 -0.067 0.000 1.258 98 I HN 0.529 nan 8.210 nan 0.000 0.430 99 T N 1.556 116.104 114.554 -0.011 0.000 2.916 99 T HA 0.482 4.831 4.350 -0.001 0.000 0.292 99 T C 0.690 175.407 174.700 0.030 0.000 1.064 99 T CA -0.894 61.221 62.100 0.025 0.000 1.011 99 T CB 1.783 70.706 68.868 0.091 0.000 1.152 99 T HN 0.700 nan 8.240 nan 0.000 0.510 100 L N 0.391 121.633 121.223 0.032 0.000 2.353 100 L HA -0.001 4.338 4.340 -0.001 0.000 0.220 100 L C 2.190 179.090 176.870 0.050 0.000 1.133 100 L CA 0.698 55.559 54.840 0.035 0.000 0.798 100 L CB -0.461 41.616 42.059 0.031 0.000 0.922 100 L HN 0.807 nan 8.230 nan 0.000 0.445 101 c N -0.983 117.650 118.600 0.055 0.000 2.562 101 c HA 0.049 4.619 4.570 -0.001 0.000 0.266 101 c C 1.071 175.210 174.090 0.081 0.000 1.382 101 c CA -0.847 55.518 56.329 0.060 0.000 1.742 101 c CB -1.061 41.480 42.510 0.051 0.000 1.812 101 c HN 0.360 nan 8.230 nan 0.000 0.559 102 D N 0.376 120.831 120.400 0.091 0.000 2.377 102 D HA 0.111 4.750 4.640 -0.001 0.000 0.245 102 D C -0.310 176.107 176.300 0.195 0.000 1.196 102 D CA -0.068 54.006 54.000 0.123 0.000 0.962 102 D CB 0.345 41.200 40.800 0.093 0.000 1.127 102 D HN 0.156 nan 8.370 nan 0.000 0.471 103 F N 1.685 121.656 119.950 0.035 0.000 2.404 103 F HA 0.367 4.893 4.527 -0.002 0.000 0.359 103 F C -0.625 175.209 175.800 0.056 0.000 1.134 103 F CA -1.025 56.999 58.000 0.041 0.000 1.160 103 F CB -0.536 38.490 39.000 0.043 0.000 1.186 103 F HN 0.079 nan 8.300 nan 0.000 0.526 104 I N 7.743 128.412 120.570 0.166 0.000 2.503 104 I HA 0.343 4.512 4.170 -0.001 0.000 0.282 104 I C -1.155 175.033 176.117 0.118 0.000 1.059 104 I CA -0.705 60.612 61.300 0.029 0.000 1.081 104 I CB 1.739 39.726 38.000 -0.021 0.000 1.210 104 I HN 0.408 nan 8.210 nan 0.000 0.450 105 V N 3.613 123.595 119.914 0.114 0.000 2.841 105 V HA 0.737 4.856 4.120 -0.001 0.000 0.310 105 V C -2.849 173.371 176.094 0.209 0.000 1.090 105 V CA -2.782 59.625 62.300 0.178 0.000 0.930 105 V CB 1.859 33.786 31.823 0.174 0.000 1.014 105 V HN 0.321 nan 8.190 nan 0.000 0.425 106 P HA -0.053 nan 4.420 nan 0.000 0.261 106 P C 0.606 177.920 177.300 0.023 0.000 1.173 106 P CA 0.275 63.349 63.100 -0.042 0.000 0.760 106 P CB 0.317 31.969 31.700 -0.080 0.000 0.783 107 W N 4.070 125.287 121.300 -0.138 0.000 2.321 107 W HA -0.213 4.445 4.660 -0.004 0.000 0.306 107 W C 0.289 176.776 176.519 -0.054 0.000 1.217 107 W CA 1.808 59.109 57.345 -0.073 0.000 1.257 107 W CB -0.180 29.241 29.460 -0.065 0.000 1.145 107 W HN 0.364 nan 8.180 nan 0.000 0.509 108 D N -0.537 119.851 120.400 -0.019 0.000 2.363 108 D HA -0.094 4.545 4.640 -0.001 0.000 0.226 108 D C 1.905 178.129 176.300 -0.126 0.000 1.020 108 D CA 1.588 55.535 54.000 -0.088 0.000 0.892 108 D CB -0.402 40.399 40.800 0.002 0.000 0.900 108 D HN 0.251 nan 8.370 nan 0.000 0.531 109 T N -2.221 112.260 114.554 -0.122 0.000 3.060 109 T HA 0.164 4.513 4.350 -0.001 0.000 0.249 109 T C 1.025 175.645 174.700 -0.132 0.000 1.079 109 T CA -0.309 61.735 62.100 -0.092 0.000 1.013 109 T CB 0.042 68.887 68.868 -0.039 0.000 0.975 109 T HN -0.026 nan 8.240 nan 0.000 0.518 110 L N 3.406 124.489 121.223 -0.233 0.000 2.426 110 L HA 0.322 4.661 4.340 -0.001 0.000 0.271 110 L C 1.043 177.770 176.870 -0.239 0.000 1.169 110 L CA -0.717 53.968 54.840 -0.258 0.000 0.836 110 L CB 0.584 42.376 42.059 -0.446 0.000 1.112 110 L HN 0.344 nan 8.230 nan 0.000 0.465 111 S N 0.764 116.342 115.700 -0.203 0.000 2.579 111 S HA 0.031 4.500 4.470 -0.001 0.000 0.275 111 S C 1.160 175.664 174.600 -0.160 0.000 1.345 111 S CA -0.335 57.766 58.200 -0.165 0.000 1.031 111 S CB 1.209 64.270 63.200 -0.230 0.000 0.892 111 S HN 0.686 nan 8.310 nan 0.000 0.529 112 T N 2.566 117.068 114.554 -0.087 0.000 2.653 112 T HA -0.182 4.168 4.350 -0.001 0.000 0.268 112 T C 2.045 176.690 174.700 -0.092 0.000 1.035 112 T CA 2.397 64.450 62.100 -0.078 0.000 1.154 112 T CB -1.232 67.624 68.868 -0.021 0.000 0.862 112 T HN 0.965 nan 8.240 nan 0.000 0.441 113 T N 1.051 115.573 114.554 -0.053 0.000 2.821 113 T HA -0.082 4.267 4.350 -0.001 0.000 0.267 113 T C 1.965 176.552 174.700 -0.190 0.000 1.046 113 T CA 0.910 62.960 62.100 -0.084 0.000 1.139 113 T CB -0.421 68.456 68.868 0.014 0.000 0.871 113 T HN 0.417 nan 8.240 nan 0.000 0.454 114 Q N 1.221 120.912 119.800 -0.182 0.000 2.045 114 Q HA -0.137 4.202 4.340 -0.001 0.000 0.206 114 Q C 2.531 178.347 176.000 -0.308 0.000 0.991 114 Q CA 1.664 57.348 55.803 -0.197 0.000 0.851 114 Q CB -0.226 28.448 28.738 -0.108 0.000 0.911 114 Q HN 0.539 nan 8.270 nan 0.000 0.418 115 K N 0.485 120.699 120.400 -0.309 0.000 1.991 115 K HA -0.154 4.166 4.320 -0.001 0.000 0.212 115 K C 2.135 178.611 176.600 -0.206 0.000 1.049 115 K CA 1.030 57.119 56.287 -0.330 0.000 0.932 115 K CB -0.101 32.195 32.500 -0.340 0.000 0.717 115 K HN 0.031 nan 8.250 nan 0.000 0.441 116 K N 0.701 121.003 120.400 -0.163 0.000 2.103 116 K HA -0.080 4.239 4.320 -0.001 0.000 0.207 116 K C 2.163 178.632 176.600 -0.217 0.000 1.048 116 K CA 1.233 57.450 56.287 -0.117 0.000 0.930 116 K CB -0.214 32.230 32.500 -0.092 0.000 0.716 116 K HN 0.039 nan 8.250 nan 0.000 0.444 117 S N 1.441 116.886 115.700 -0.424 0.000 2.481 117 S HA 0.020 4.489 4.470 -0.001 0.000 0.231 117 S C 1.883 175.993 174.600 -0.817 0.000 0.996 117 S CA 0.393 58.171 58.200 -0.703 0.000 0.942 117 S CB -0.100 62.338 63.200 -1.270 0.000 0.768 117 S HN 0.218 nan 8.310 nan 0.000 0.520 118 L N 1.594 122.431 121.223 -0.644 0.000 2.187 118 L HA -0.130 4.209 4.340 -0.001 0.000 0.213 118 L C 1.960 178.770 176.870 -0.100 0.000 1.100 118 L CA 0.796 55.322 54.840 -0.523 0.000 0.765 118 L CB -0.549 41.020 42.059 -0.817 0.000 0.904 118 L HN 0.293 nan 8.230 nan 0.000 0.437 119 N N -1.931 116.786 118.700 0.030 0.000 2.416 119 N HA -0.127 4.612 4.740 -0.001 0.000 0.177 119 N C 1.360 176.974 175.510 0.174 0.000 1.036 119 N CA 0.946 54.118 53.050 0.204 0.000 0.901 119 N CB 0.278 38.880 38.487 0.191 0.000 0.976 119 N HN 0.411 nan 8.380 nan 0.000 0.444 120 H N -1.458 117.611 119.070 -0.002 0.000 2.209 120 H HA 0.135 4.691 4.556 -0.001 0.000 0.147 120 H C 1.500 176.820 175.328 -0.013 0.000 0.967 120 H CA 0.010 56.074 56.048 0.027 0.000 0.630 120 H CB 0.544 30.321 29.762 0.024 0.000 0.569 120 H HN 0.002 nan 8.280 nan 0.000 0.404 121 R N -0.123 120.414 120.500 0.062 0.000 2.073 121 R HA -0.066 4.273 4.340 -0.001 0.000 0.229 121 R C 1.388 177.718 176.300 0.050 0.000 1.120 121 R CA 1.383 57.484 56.100 0.002 0.000 0.967 121 R CB -0.064 30.171 30.300 -0.108 0.000 0.862 121 R HN 0.056 nan 8.270 nan 0.000 0.436 122 Y N 0.971 121.170 120.300 -0.167 0.000 2.181 122 Y HA -0.185 4.366 4.550 0.001 0.000 0.288 122 Y C 2.376 178.262 175.900 -0.023 0.000 1.146 122 Y CA 1.256 59.222 58.100 -0.224 0.000 1.164 122 Y CB -0.839 37.205 38.460 -0.694 0.000 0.982 122 Y HN 0.190 nan 8.280 nan 0.000 0.515 123 Q N 0.300 120.237 119.800 0.228 0.000 2.197 123 Q HA -0.192 4.147 4.340 -0.001 0.000 0.207 123 Q C 1.931 178.061 176.000 0.217 0.000 0.984 123 Q CA 1.686 57.685 55.803 0.327 0.000 0.869 123 Q CB -0.509 28.397 28.738 0.281 0.000 0.906 123 Q HN 0.485 nan 8.270 nan 0.000 0.426 124 M N -1.558 118.154 119.600 0.187 0.000 2.629 124 M HA -0.035 4.444 4.480 -0.001 0.000 0.257 124 M C 1.010 177.368 176.300 0.097 0.000 1.071 124 M CA 1.262 56.639 55.300 0.130 0.000 1.077 124 M CB -0.034 32.620 32.600 0.090 0.000 1.423 124 M HN 0.326 nan 8.290 nan 0.000 0.508 125 G N -1.926 106.940 108.800 0.110 0.000 3.735 125 G HA2 0.107 4.067 3.960 -0.001 0.000 0.283 125 G HA3 0.107 4.067 3.960 -0.001 0.000 0.283 125 G C 0.731 175.661 174.900 0.051 0.000 1.007 125 G CA -0.268 44.867 45.100 0.059 0.000 0.821 125 G HN 0.418 nan 8.290 nan 0.000 0.505 126 c N 0.601 119.260 118.600 0.098 0.000 2.539 126 c HA 0.145 4.714 4.570 -0.001 0.000 0.271 126 c C 1.913 176.030 174.090 0.045 0.000 1.412 126 c CA 0.270 56.652 56.329 0.089 0.000 1.729 126 c CB -0.705 41.887 42.510 0.137 0.000 1.739 126 c HN 0.587 nan 8.230 nan 0.000 0.570 127 E N -0.785 119.434 120.200 0.030 0.000 2.474 127 E HA 0.056 4.406 4.350 -0.001 0.000 0.195 127 E C 0.428 177.022 176.600 -0.010 0.000 1.039 127 E CA -0.110 56.298 56.400 0.013 0.000 0.881 127 E CB 0.263 29.973 29.700 0.017 0.000 0.970 127 E HN 0.585 nan 8.360 nan 0.000 0.486 128 c N 1.206 119.790 118.600 -0.028 0.000 2.362 128 c HA 0.386 4.955 4.570 -0.001 0.000 0.363 128 c C 0.354 174.394 174.090 -0.084 0.000 1.220 128 c CA -0.743 55.544 56.329 -0.070 0.000 2.379 128 c CB 0.665 43.106 42.510 -0.114 0.000 2.351 128 c HN 0.156 nan 8.230 nan 0.000 0.582 129 K N 1.299 121.636 120.400 -0.105 0.000 2.292 129 K HA 0.595 4.914 4.320 -0.001 0.000 0.257 129 K C -1.242 175.268 176.600 -0.150 0.000 0.940 129 K CA -0.153 56.076 56.287 -0.097 0.000 0.811 129 K CB 1.405 33.872 32.500 -0.055 0.000 1.120 129 K HN 0.531 nan 8.250 nan 0.000 0.428 130 I N 2.511 122.991 120.570 -0.150 0.000 2.304 130 I HA 0.141 4.310 4.170 -0.001 0.000 0.291 130 I C -0.120 176.013 176.117 0.025 0.000 1.018 130 I CA -0.221 60.984 61.300 -0.157 0.000 1.260 130 I CB 1.570 39.404 38.000 -0.276 0.000 1.390 130 I HN 0.421 nan 8.210 nan 0.000 0.475 131 T N 6.316 120.926 114.554 0.092 0.000 2.771 131 T HA 0.332 4.681 4.350 -0.001 0.000 0.281 131 T C 0.002 174.868 174.700 0.277 0.000 0.982 131 T CA -0.586 61.599 62.100 0.141 0.000 0.978 131 T CB 1.118 70.021 68.868 0.059 0.000 0.930 131 T HN 0.479 nan 8.240 nan 0.000 0.447 132 R N 1.835 122.506 120.500 0.284 0.000 2.438 132 R HA 0.303 4.642 4.340 -0.001 0.000 0.287 132 R C -0.147 176.234 176.300 0.135 0.000 1.077 132 R CA -0.430 55.825 56.100 0.258 0.000 1.034 132 R CB 0.211 30.597 30.300 0.143 0.000 0.993 132 R HN 0.697 nan 8.270 nan 0.000 0.459 133 c N 9.152 127.824 118.600 0.120 0.000 2.158 133 c HA 0.381 4.950 4.570 -0.001 0.000 0.350 133 c C -1.226 172.943 174.090 0.131 0.000 1.064 133 c CA -2.486 53.897 56.329 0.090 0.000 1.507 133 c CB 0.053 42.608 42.510 0.076 0.000 1.934 133 c HN 0.767 nan 8.230 nan 0.000 0.479 134 P HA -0.115 nan 4.420 nan 0.000 0.215 134 P C 0.141 177.523 177.300 0.137 0.000 1.157 134 P CA 1.544 64.799 63.100 0.258 0.000 0.874 134 P CB 0.133 31.920 31.700 0.144 0.000 0.790 135 M N -1.978 117.638 119.600 0.026 0.000 2.325 135 M HA 0.230 4.709 4.480 -0.001 0.000 0.285 135 M C -1.245 175.033 176.300 -0.037 0.000 1.119 135 M CA -0.869 54.394 55.300 -0.062 0.000 0.959 135 M CB 2.322 34.888 32.600 -0.057 0.000 1.737 135 M HN -0.338 nan 8.290 nan 0.000 0.486 136 I N 4.965 125.499 120.570 -0.060 0.000 2.906 136 I HA 0.039 4.209 4.170 -0.001 0.000 0.301 136 I C -1.917 174.190 176.117 -0.016 0.000 1.221 136 I CA -0.488 60.794 61.300 -0.029 0.000 1.435 136 I CB -0.793 37.180 38.000 -0.044 0.000 1.345 136 I HN 0.444 nan 8.210 nan 0.000 0.558 137 P HA 0.472 nan 4.420 nan 0.000 0.301 137 P C -1.065 176.283 177.300 0.080 0.000 1.337 137 P CA -0.453 62.672 63.100 0.042 0.000 0.889 137 P CB 1.776 33.505 31.700 0.048 0.000 1.050 138 c N 1.674 120.330 118.600 0.094 0.000 2.913 138 c HA 0.979 5.549 4.570 -0.001 0.000 0.322 138 c C -0.904 173.303 174.090 0.195 0.000 1.292 138 c CA -0.945 55.441 56.329 0.094 0.000 1.649 138 c CB 0.997 43.529 42.510 0.036 0.000 2.139 138 c HN 0.764 nan 8.230 nan 0.000 0.475 139 Y N -0.352 119.967 120.300 0.033 0.000 2.689 139 Y HA 0.811 5.360 4.550 -0.001 0.000 0.333 139 Y C -0.966 174.953 175.900 0.032 0.000 1.208 139 Y CA -1.659 56.459 58.100 0.029 0.000 1.055 139 Y CB 0.611 39.083 38.460 0.020 0.000 1.304 139 Y HN 1.006 nan 8.280 nan 0.000 0.455 140 I N -0.527 120.165 120.570 0.203 0.000 2.648 140 I HA 0.716 4.886 4.170 -0.001 0.000 0.304 140 I C -0.117 176.109 176.117 0.182 0.000 1.009 140 I CA -0.701 60.653 61.300 0.090 0.000 1.114 140 I CB 2.512 40.544 38.000 0.054 0.000 1.293 140 I HN 0.732 nan 8.210 nan 0.000 0.449 141 S N 2.146 117.905 115.700 0.099 0.000 2.339 141 S HA 0.022 4.491 4.470 -0.001 0.000 0.213 141 S C 0.954 175.598 174.600 0.073 0.000 1.033 141 S CA 0.306 58.579 58.200 0.122 0.000 0.950 141 S CB -0.162 63.085 63.200 0.079 0.000 0.893 141 S HN 0.745 nan 8.310 nan 0.000 0.492 142 S N 1.550 117.273 115.700 0.038 0.000 2.585 142 S HA 0.343 4.813 4.470 -0.001 0.000 0.277 142 S C -2.079 172.527 174.600 0.010 0.000 1.241 142 S CA -1.807 56.405 58.200 0.020 0.000 1.041 142 S CB 0.980 64.184 63.200 0.008 0.000 0.987 142 S HN -0.031 nan 8.310 nan 0.000 0.512 143 P HA -0.031 nan 4.420 nan 0.000 0.221 143 P C 0.101 177.389 177.300 -0.020 0.000 1.150 143 P CA 0.744 63.843 63.100 -0.001 0.000 0.800 143 P CB -0.083 31.620 31.700 0.005 0.000 0.787 144 D N -0.920 119.466 120.400 -0.024 0.000 2.519 144 D HA 0.020 4.659 4.640 -0.001 0.000 0.238 144 D C 0.051 176.307 176.300 -0.075 0.000 1.192 144 D CA -0.035 53.940 54.000 -0.042 0.000 0.835 144 D CB -0.640 40.143 40.800 -0.027 0.000 0.975 144 D HN 0.176 nan 8.370 nan 0.000 0.490 145 E N -0.406 119.744 120.200 -0.084 0.000 2.199 145 E HA 0.414 4.763 4.350 -0.001 0.000 0.269 145 E C -1.061 175.426 176.600 -0.187 0.000 0.899 145 E CA -0.814 55.518 56.400 -0.112 0.000 0.772 145 E CB 1.610 31.278 29.700 -0.055 0.000 1.155 145 E HN 0.161 nan 8.360 nan 0.000 0.408 146 c N 3.229 121.636 118.600 -0.323 0.000 2.391 146 c HA 0.470 5.039 4.570 -0.001 0.000 0.339 146 c C -0.505 173.490 174.090 -0.158 0.000 1.205 146 c CA -0.859 55.168 56.329 -0.502 0.000 1.937 146 c CB 0.430 42.105 42.510 -1.392 0.000 2.341 146 c HN 0.608 nan 8.230 nan 0.000 0.516 147 L N 3.097 124.379 121.223 0.098 0.000 2.257 147 L HA 0.422 4.761 4.340 -0.001 0.000 0.290 147 L C -0.720 176.527 176.870 0.629 0.000 1.044 147 L CA -0.142 54.877 54.840 0.297 0.000 0.810 147 L CB 0.212 42.393 42.059 0.203 0.000 1.193 147 L HN 0.804 nan 8.230 nan 0.000 0.425 148 W N 7.261 128.776 121.300 0.358 0.000 2.481 148 W HA 0.235 4.895 4.660 0.000 0.000 0.320 148 W C 0.124 176.747 176.519 0.173 0.000 1.209 148 W CA -0.997 56.560 57.345 0.353 0.000 1.400 148 W CB 0.742 30.400 29.460 0.329 0.000 1.361 148 W HN 0.532 nan 8.180 nan 0.000 0.456 149 M N 3.735 123.466 119.600 0.219 0.000 2.495 149 M HA -0.047 4.433 4.480 -0.001 0.000 0.237 149 M C 1.086 177.342 176.300 -0.074 0.000 1.131 149 M CA 0.392 55.708 55.300 0.027 0.000 1.032 149 M CB -0.632 31.969 32.600 0.002 0.000 1.513 149 M HN 0.273 nan 8.290 nan 0.000 0.488 150 D N 0.415 120.729 120.400 -0.143 0.000 2.104 150 D HA -0.224 4.415 4.640 -0.001 0.000 0.194 150 D C 1.734 178.003 176.300 -0.051 0.000 0.994 150 D CA 1.052 55.008 54.000 -0.073 0.000 0.830 150 D CB -0.278 40.545 40.800 0.039 0.000 0.959 150 D HN 0.548 nan 8.370 nan 0.000 0.452 151 W N 1.164 122.219 121.300 -0.409 0.000 2.317 151 W HA -0.255 4.404 4.660 -0.001 0.000 0.318 151 W C 1.978 178.386 176.519 -0.185 0.000 1.227 151 W CA 0.941 58.103 57.345 -0.304 0.000 1.269 151 W CB -0.243 28.985 29.460 -0.387 0.000 1.155 151 W HN -0.145 nan 8.180 nan 0.000 0.484 152 V N 1.404 121.154 119.914 -0.273 0.000 3.041 152 V HA -0.173 3.947 4.120 -0.001 0.000 0.260 152 V C 2.132 178.075 176.094 -0.253 0.000 1.105 152 V CA 2.389 64.462 62.300 -0.377 0.000 1.125 152 V CB -0.374 31.309 31.823 -0.233 0.000 0.730 152 V HN 0.425 nan 8.190 nan 0.000 0.479 153 T N -4.885 109.569 114.554 -0.166 0.000 2.969 153 T HA 0.200 4.549 4.350 -0.001 0.000 0.250 153 T C 1.376 176.016 174.700 -0.099 0.000 1.021 153 T CA 0.553 62.580 62.100 -0.122 0.000 1.003 153 T CB 0.322 69.136 68.868 -0.091 0.000 1.040 153 T HN 0.499 nan 8.240 nan 0.000 0.492 154 E N 0.092 120.246 120.200 -0.077 0.000 2.441 154 E HA 0.254 4.603 4.350 -0.001 0.000 0.212 154 E C 0.598 177.188 176.600 -0.016 0.000 0.840 154 E CA -0.044 56.340 56.400 -0.027 0.000 1.143 154 E CB 0.491 30.206 29.700 0.025 0.000 1.153 154 E HN 0.190 nan 8.360 nan 0.000 0.539 155 K N 0.755 121.140 120.400 -0.026 0.000 3.548 155 K HA -0.145 4.174 4.320 -0.001 0.000 0.296 155 K C -1.013 175.765 176.600 0.296 0.000 1.324 155 K CA 0.923 57.243 56.287 0.056 0.000 0.976 155 K CB -1.600 30.892 32.500 -0.013 0.000 1.294 155 K HN 0.181 nan 8.250 nan 0.000 0.464 156 N N 0.383 119.206 118.700 0.206 0.000 2.272 156 N HA 0.426 5.165 4.740 -0.001 0.000 0.305 156 N C 0.768 176.332 175.510 0.089 0.000 1.103 156 N CA -0.334 52.800 53.050 0.139 0.000 0.791 156 N CB 1.297 39.834 38.487 0.084 0.000 1.356 156 N HN 0.208 nan 8.380 nan 0.000 0.486 157 I N -0.213 120.363 120.570 0.011 0.000 3.728 157 I HA 0.275 4.445 4.170 -0.001 0.000 0.307 157 I C 0.107 176.317 176.117 0.155 0.000 1.276 157 I CA 0.489 61.764 61.300 -0.042 0.000 1.285 157 I CB 0.103 38.017 38.000 -0.142 0.000 1.038 157 I HN 0.416 nan 8.210 nan 0.000 0.445 158 N N 1.792 120.545 118.700 0.087 0.000 2.671 158 N HA 0.226 4.965 4.740 -0.001 0.000 0.303 158 N C 0.719 176.255 175.510 0.044 0.000 1.351 158 N CA -0.096 52.986 53.050 0.054 0.000 0.991 158 N CB 0.437 38.923 38.487 -0.000 0.000 1.307 158 N HN 0.485 nan 8.380 nan 0.000 0.512 159 G N -0.308 108.560 108.800 0.114 0.000 2.580 159 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.225 159 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.225 159 G C 0.756 175.728 174.900 0.120 0.000 1.521 159 G CA 0.126 45.296 45.100 0.118 0.000 1.068 159 G HN 0.457 nan 8.290 nan 0.000 0.564 160 H N -0.777 118.353 119.070 0.099 0.000 2.357 160 H HA -0.039 4.517 4.556 -0.001 0.000 0.301 160 H C 2.675 178.136 175.328 0.221 0.000 1.082 160 H CA 2.313 58.486 56.048 0.209 0.000 1.342 160 H CB 0.084 29.967 29.762 0.201 0.000 1.389 160 H HN 0.487 nan 8.280 nan 0.000 0.511 161 Q N -0.561 119.309 119.800 0.116 0.000 2.119 161 Q HA -0.052 4.288 4.340 -0.001 0.000 0.201 161 Q C 2.498 178.536 176.000 0.062 0.000 0.972 161 Q CA 1.006 56.759 55.803 -0.083 0.000 0.847 161 Q CB -0.010 28.438 28.738 -0.483 0.000 0.903 161 Q HN 0.592 nan 8.270 nan 0.000 0.433 162 A N 1.338 124.169 122.820 0.019 0.000 1.930 162 A HA -0.185 4.135 4.320 -0.001 0.000 0.217 162 A C 1.847 179.235 177.584 -0.326 0.000 1.175 162 A CA 1.381 53.216 52.037 -0.337 0.000 0.627 162 A CB -0.166 18.733 19.000 -0.169 0.000 0.815 162 A HN 0.152 nan 8.150 nan 0.000 0.443 163 K N -2.019 118.157 120.400 -0.375 0.000 2.167 163 K HA 0.064 4.384 4.320 -0.001 0.000 0.203 163 K C 0.491 176.637 176.600 -0.757 0.000 1.052 163 K CA 1.199 57.059 56.287 -0.711 0.000 0.956 163 K CB -0.022 31.750 32.500 -1.215 0.000 0.735 163 K HN 0.527 nan 8.250 nan 0.000 0.451 164 F N -1.630 118.282 119.950 -0.064 0.000 2.817 164 F HA 0.312 4.838 4.527 -0.002 0.000 0.333 164 F C 0.032 175.713 175.800 -0.200 0.000 1.085 164 F CA -0.672 57.226 58.000 -0.171 0.000 1.170 164 F CB 0.545 39.333 39.000 -0.353 0.000 1.066 164 F HN -0.237 nan 8.300 nan 0.000 0.564 165 F N 0.547 120.563 119.950 0.110 0.000 2.522 165 F HA 0.750 5.278 4.527 0.001 0.000 0.324 165 F C 0.134 176.191 175.800 0.429 0.000 1.077 165 F CA -1.334 56.786 58.000 0.200 0.000 0.944 165 F CB 1.527 40.490 39.000 -0.062 0.000 1.175 165 F HN -0.178 nan 8.300 nan 0.000 0.468 166 A N 1.188 124.401 122.820 0.655 0.000 2.401 166 A HA 0.591 4.910 4.320 -0.001 0.000 0.310 166 A C -1.458 176.427 177.584 0.501 0.000 1.075 166 A CA -0.666 51.723 52.037 0.587 0.000 0.746 166 A CB 1.242 20.524 19.000 0.471 0.000 1.277 166 A HN 0.879 nan 8.150 nan 0.000 0.425 167 c N 4.443 123.099 118.600 0.093 0.000 2.225 167 c HA 0.651 5.220 4.570 -0.001 0.000 0.328 167 c C -0.592 173.478 174.090 -0.032 0.000 1.187 167 c CA -0.557 55.626 56.329 -0.244 0.000 1.665 167 c CB -2.004 40.048 42.510 -0.764 0.000 2.253 167 c HN 0.537 nan 8.230 nan 0.000 0.497 168 I N 5.706 126.352 120.570 0.127 0.000 2.441 168 I HA 0.402 4.572 4.170 -0.001 0.000 0.295 168 I C 0.175 176.354 176.117 0.105 0.000 0.994 168 I CA -0.388 60.991 61.300 0.132 0.000 1.144 168 I CB 1.541 39.617 38.000 0.127 0.000 1.314 168 I HN 0.628 nan 8.210 nan 0.000 0.445 169 K N 5.507 125.936 120.400 0.048 0.000 2.258 169 K HA 0.407 4.726 4.320 -0.001 0.000 0.284 169 K C -0.337 176.286 176.600 0.038 0.000 1.051 169 K CA -0.495 55.814 56.287 0.037 0.000 0.923 169 K CB 0.947 33.459 32.500 0.020 0.000 1.046 169 K HN 0.479 nan 8.250 nan 0.000 0.474 170 R N 0.844 121.376 120.500 0.052 0.000 2.608 170 R HA 0.192 4.532 4.340 -0.001 0.000 0.255 170 R C -0.324 175.993 176.300 0.029 0.000 1.086 170 R CA -0.461 55.667 56.100 0.046 0.000 1.125 170 R CB 1.061 31.412 30.300 0.084 0.000 1.193 170 R HN 0.439 nan 8.270 nan 0.000 0.553 171 S N 1.655 117.368 115.700 0.022 0.000 2.457 171 S HA 0.108 4.577 4.470 -0.001 0.000 0.294 171 S C -0.494 174.120 174.600 0.024 0.000 1.201 171 S CA 0.666 58.878 58.200 0.019 0.000 1.112 171 S CB -0.342 62.866 63.200 0.014 0.000 1.018 171 S HN 0.716 nan 8.310 nan 0.000 0.511 172 D N 1.874 122.286 120.400 0.021 0.000 4.359 172 D HA -0.039 4.600 4.640 -0.001 0.000 0.179 172 D C 0.740 177.050 176.300 0.017 0.000 0.415 172 D CA 0.534 54.546 54.000 0.019 0.000 0.619 172 D CB -1.363 39.451 40.800 0.023 0.000 1.635 172 D HN 0.862 nan 8.370 nan 0.000 0.074 173 G N 0.433 109.243 108.800 0.017 0.000 2.176 173 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.253 173 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.253 173 G C 0.291 175.196 174.900 0.009 0.000 0.979 173 G CA 0.929 46.036 45.100 0.012 0.000 0.641 173 G HN 1.431 nan 8.290 nan 0.000 0.530 174 S N -1.080 114.629 115.700 0.015 0.000 2.617 174 S HA 0.773 5.243 4.470 -0.001 0.000 0.283 174 S C 0.270 174.876 174.600 0.010 0.000 1.189 174 S CA -0.096 58.109 58.200 0.008 0.000 1.036 174 S CB 2.456 65.665 63.200 0.015 0.000 1.014 174 S HN 0.828 nan 8.310 nan 0.000 0.522 175 c N 1.382 119.969 118.600 -0.022 0.000 2.562 175 c HA 1.038 5.607 4.570 -0.001 0.000 0.332 175 c C 0.376 174.418 174.090 -0.079 0.000 1.201 175 c CA -0.198 56.109 56.329 -0.038 0.000 1.803 175 c CB 0.935 43.383 42.510 -0.103 0.000 2.328 175 c HN 1.231 nan 8.230 nan 0.000 0.500 176 A N 0.265 123.043 122.820 -0.070 0.000 2.604 176 A HA 0.711 5.031 4.320 -0.001 0.000 0.295 176 A C -1.871 175.596 177.584 -0.195 0.000 1.067 176 A CA -0.538 51.392 52.037 -0.180 0.000 0.683 176 A CB 0.399 19.289 19.000 -0.182 0.000 1.281 176 A HN 0.880 nan 8.150 nan 0.000 0.407 177 W N 0.532 121.754 121.300 -0.130 0.000 2.216 177 W HA 0.521 5.179 4.660 -0.002 0.000 0.326 177 W C -0.616 175.868 176.519 -0.058 0.000 1.319 177 W CA 0.813 58.177 57.345 0.031 0.000 1.213 177 W CB 0.541 30.007 29.460 0.010 0.000 1.171 177 W HN 0.598 nan 8.180 nan 0.000 0.557 178 Y N 1.054 121.742 120.300 0.645 0.000 2.553 178 Y HA 0.318 4.869 4.550 0.001 0.000 0.347 178 Y C 0.864 176.757 175.900 -0.011 0.000 1.019 178 Y CA -1.421 56.872 58.100 0.323 0.000 1.032 178 Y CB 1.841 40.398 38.460 0.161 0.000 1.284 178 Y HN 0.352 nan 8.280 nan 0.000 0.466 179 R N 1.286 121.674 120.500 -0.186 0.000 2.427 179 R HA 0.306 4.646 4.340 -0.001 0.000 0.262 179 R C -0.306 175.839 176.300 -0.260 0.000 0.943 179 R CA 0.582 56.279 56.100 -0.671 0.000 1.081 179 R CB -0.129 29.693 30.300 -0.796 0.000 1.166 179 R HN 1.008 nan 8.270 nan 0.000 0.534 180 G N 0.687 109.440 108.800 -0.080 0.000 3.445 180 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.680 180 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.680 180 G C -0.565 174.299 174.900 -0.060 0.000 0.972 180 G CA -0.197 44.864 45.100 -0.064 0.000 0.798 180 G HN 0.368 nan 8.290 nan 0.000 0.461 181 A N 2.283 125.075 122.820 -0.046 0.000 2.347 181 A HA 1.068 5.387 4.320 -0.001 0.000 0.287 181 A C 1.212 178.772 177.584 -0.040 0.000 1.199 181 A CA 1.698 53.714 52.037 -0.035 0.000 0.851 181 A CB 0.132 19.110 19.000 -0.036 0.000 1.118 181 A HN 2.948 nan 8.150 nan 0.000 0.525 182 A N 0.000 122.798 122.820 -0.037 0.000 2.254 182 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 182 A CA 0.000 52.016 52.037 -0.035 0.000 0.836 182 A CB 0.000 18.983 19.000 -0.029 0.000 0.831 182 A HN 0.000 nan 8.150 nan 0.000 0.486