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 1p5h_1_B DATA FIRST_RESID 2 DATA SEQUENCE TKPLDGINVL DFTHVQAGPA CTQMMGFLGA NVIKIERRGS GDMTRGWLQD DATA SEQUENCE KPNVDSLYFT MFNCNKRSIE LDMKTPEGKE LLEQMIKKAD VMVENFGPGA DATA SEQUENCE LDRMGFTWEY IQELNPRVIL ASVKGYAEGH ANEHLKVYEN VAQCSGGAAA DATA SEQUENCE TTGFWDGPPT VSGAALGDSN SGMHLMIGIL AALEMRHKTG RGQKVAVAMQ DATA SEQUENCE DAVLNLVRIK LRDQQRLERT GILAEYPQAQ PNFAFDRDGN PLSFDNITSV DATA SEQUENCE PRGGNAGGGG QPGWMLKCKG WETDADSYVY FTIAANMWPQ ICDMIDKPEW DATA SEQUENCE KDDPAYNTFE GRVDKLMDIF SFIETKFADK DKFEVTEWAA QYGIPCGPVM DATA SEQUENCE SMKELAHDPS LQKVGTVVEV VDEIRGNHLT VGAPFKFSGF QPEITRAPLL DATA SEQUENCE GEHTDEVLKE LGLDDAKIKE LHAKQVV 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.591 174.700 -0.181 0.000 1.109 2 T CA 0.000 62.055 62.100 -0.075 0.000 1.349 2 T CB 0.000 68.832 68.868 -0.060 0.000 0.612 3 K N 0.899 121.039 120.400 -0.434 0.000 2.623 3 K HA -0.071 4.247 4.320 -0.004 0.000 1.023 3 K C -2.894 173.355 176.600 -0.584 0.000 1.051 3 K CA -0.143 55.687 56.287 -0.762 0.000 1.015 3 K CB -0.581 31.670 32.500 -0.415 0.000 3.339 3 K HN 0.056 nan 8.250 nan 0.000 0.132 4 P HA -0.154 nan 4.420 nan 0.000 0.216 4 P C 0.893 178.034 177.300 -0.265 0.000 1.153 4 P CA 1.255 64.099 63.100 -0.427 0.000 0.858 4 P CB 0.238 31.656 31.700 -0.469 0.000 0.789 5 L N -1.776 119.292 121.223 -0.257 0.000 2.818 5 L HA 0.230 4.568 4.340 -0.004 0.000 0.243 5 L C 0.403 177.198 176.870 -0.125 0.000 1.185 5 L CA -0.507 54.242 54.840 -0.153 0.000 0.988 5 L CB -0.613 41.373 42.059 -0.122 0.000 1.292 5 L HN -0.097 nan 8.230 nan 0.000 0.519 6 D N 1.028 121.339 120.400 -0.148 0.000 2.531 6 D HA 0.215 4.853 4.640 -0.004 0.000 0.239 6 D C 1.374 177.630 176.300 -0.072 0.000 1.144 6 D CA 1.761 55.699 54.000 -0.104 0.000 0.869 6 D CB 0.623 41.356 40.800 -0.111 0.000 1.160 6 D HN 0.347 nan 8.370 nan 0.000 0.484 7 G N 3.427 112.194 108.800 -0.054 0.000 2.176 7 G HA2 -0.215 3.743 3.960 -0.004 0.000 0.253 7 G HA3 -0.215 3.743 3.960 -0.004 0.000 0.253 7 G C 0.285 175.162 174.900 -0.039 0.000 0.979 7 G CA -0.019 45.057 45.100 -0.039 0.000 0.641 7 G HN 0.516 nan 8.290 nan 0.000 0.530 8 I N 1.424 121.965 120.570 -0.048 0.000 2.325 8 I HA 0.281 4.449 4.170 -0.004 0.000 0.291 8 I C -0.023 176.068 176.117 -0.044 0.000 1.019 8 I CA -0.782 60.490 61.300 -0.046 0.000 1.302 8 I CB 0.785 38.752 38.000 -0.055 0.000 1.401 8 I HN 0.002 nan 8.210 nan 0.000 0.485 9 N N 5.439 124.117 118.700 -0.038 0.000 2.426 9 N HA 0.327 5.065 4.740 -0.004 0.000 0.257 9 N C -0.727 174.759 175.510 -0.040 0.000 1.002 9 N CA -0.155 52.872 53.050 -0.039 0.000 0.942 9 N CB 1.543 40.012 38.487 -0.031 0.000 1.112 9 N HN 0.254 nan 8.380 nan 0.000 0.499 10 V N 3.504 123.386 119.914 -0.053 0.000 2.357 10 V HA 0.305 4.423 4.120 -0.004 0.000 0.284 10 V C -0.374 175.667 176.094 -0.089 0.000 1.018 10 V CA -0.838 61.427 62.300 -0.057 0.000 0.841 10 V CB 1.246 33.033 31.823 -0.061 0.000 0.991 10 V HN 0.444 nan 8.190 nan 0.000 0.437 11 L N 4.923 126.092 121.223 -0.089 0.000 2.268 11 L HA 0.547 4.885 4.340 -0.004 0.000 0.289 11 L C -0.327 176.377 176.870 -0.276 0.000 1.064 11 L CA 0.287 55.010 54.840 -0.195 0.000 0.824 11 L CB 0.817 42.802 42.059 -0.122 0.000 1.202 11 L HN 0.683 nan 8.230 nan 0.000 0.433 12 D N 3.863 124.039 120.400 -0.374 0.000 2.461 12 D HA 0.193 4.831 4.640 -0.004 0.000 0.240 12 D C 0.072 176.174 176.300 -0.331 0.000 1.094 12 D CA -0.218 53.635 54.000 -0.245 0.000 0.868 12 D CB 0.388 41.100 40.800 -0.146 0.000 1.062 12 D HN 0.383 nan 8.370 nan 0.000 0.530 13 F N 1.028 120.942 119.950 -0.060 0.000 2.765 13 F HA 0.097 4.622 4.527 -0.004 0.000 0.302 13 F C 1.614 177.305 175.800 -0.182 0.000 1.111 13 F CA -0.248 57.709 58.000 -0.073 0.000 1.359 13 F CB -0.193 38.764 39.000 -0.070 0.000 1.097 13 F HN 0.190 nan 8.300 nan 0.000 0.577 14 T N -0.568 113.956 114.554 -0.049 0.000 2.860 14 T HA 0.308 4.656 4.350 -0.004 0.000 0.299 14 T C -0.280 174.379 174.700 -0.069 0.000 1.045 14 T CA -0.398 61.586 62.100 -0.192 0.000 1.071 14 T CB 0.882 69.634 68.868 -0.192 0.000 0.985 14 T HN 0.387 nan 8.240 nan 0.000 0.537 15 H N -1.289 117.709 119.070 -0.120 0.000 3.008 15 H HA 0.615 5.169 4.556 -0.004 0.000 0.354 15 H C 0.166 175.424 175.328 -0.116 0.000 1.252 15 H CA -0.769 55.234 56.048 -0.075 0.000 1.117 15 H CB 0.581 30.328 29.762 -0.026 0.000 1.857 15 H HN 0.670 nan 8.280 nan 0.000 0.547 16 V N -0.726 119.163 119.914 -0.041 0.000 0.689 16 V HA -0.405 3.713 4.120 -0.004 0.000 0.092 16 V C 1.541 177.369 176.094 -0.443 0.000 0.803 16 V CA 2.094 64.250 62.300 -0.240 0.000 3.103 16 V CB -1.677 30.116 31.823 -0.049 0.000 0.203 16 V HN 0.991 nan 8.190 nan 0.000 0.118 17 Q N -1.180 118.393 119.800 -0.378 0.000 2.586 17 Q HA 0.430 4.768 4.340 -0.004 0.000 0.243 17 Q C 1.933 177.784 176.000 -0.249 0.000 0.846 17 Q CA 0.979 56.485 55.803 -0.496 0.000 0.959 17 Q CB 0.586 29.062 28.738 -0.436 0.000 1.227 17 Q HN 0.934 nan 8.270 nan 0.000 0.611 18 A N 0.848 123.569 122.820 -0.165 0.000 1.845 18 A HA -0.079 4.239 4.320 -0.004 0.000 0.215 18 A C 2.108 179.641 177.584 -0.084 0.000 1.195 18 A CA 1.899 53.881 52.037 -0.092 0.000 0.616 18 A CB -1.508 17.434 19.000 -0.097 0.000 0.832 18 A HN 0.555 nan 8.150 nan 0.000 0.443 19 G N -0.007 108.709 108.800 -0.139 0.000 2.480 19 G HA2 -0.176 3.782 3.960 -0.004 0.000 0.216 19 G HA3 -0.176 3.782 3.960 -0.004 0.000 0.216 19 G C -0.262 174.581 174.900 -0.095 0.000 1.200 19 G CA 1.388 46.408 45.100 -0.133 0.000 0.782 19 G HN 0.482 nan 8.290 nan 0.000 0.554 20 P HA -0.066 nan 4.420 nan 0.000 0.216 20 P C 2.163 179.477 177.300 0.023 0.000 1.150 20 P CA 1.968 65.036 63.100 -0.053 0.000 0.843 20 P CB -0.144 31.514 31.700 -0.072 0.000 0.787 21 A N -1.040 121.845 122.820 0.109 0.000 1.902 21 A HA -0.276 4.042 4.320 -0.004 0.000 0.217 21 A C 2.489 180.078 177.584 0.009 0.000 1.181 21 A CA 1.914 54.046 52.037 0.159 0.000 0.623 21 A CB -1.846 17.300 19.000 0.242 0.000 0.818 21 A HN 0.316 nan 8.150 nan 0.000 0.443 22 C N -0.174 119.125 119.300 -0.003 0.000 2.442 22 C HA -0.128 4.330 4.460 -0.004 0.000 0.279 22 C C 3.251 178.207 174.990 -0.057 0.000 1.237 22 C CA 2.496 61.503 59.018 -0.019 0.000 1.722 22 C CB -1.440 26.288 27.740 -0.020 0.000 2.056 22 C HN 0.749 nan 8.230 nan 0.000 0.469 23 T N -1.160 113.350 114.554 -0.074 0.000 2.867 23 T HA -0.239 4.109 4.350 -0.004 0.000 0.268 23 T C 1.885 176.494 174.700 -0.152 0.000 1.057 23 T CA 1.911 63.954 62.100 -0.094 0.000 1.136 23 T CB -0.719 68.097 68.868 -0.086 0.000 0.874 23 T HN 0.823 nan 8.240 nan 0.000 0.466 24 Q N -0.055 119.617 119.800 -0.213 0.000 2.050 24 Q HA -0.116 4.222 4.340 -0.004 0.000 0.202 24 Q C 2.343 177.953 176.000 -0.649 0.000 0.980 24 Q CA 1.587 57.135 55.803 -0.426 0.000 0.840 24 Q CB -0.270 28.181 28.738 -0.478 0.000 0.898 24 Q HN 0.484 nan 8.270 nan 0.000 0.424 25 M N 0.012 119.356 119.600 -0.427 0.000 2.159 25 M HA -0.094 4.384 4.480 -0.004 0.000 0.263 25 M C 1.836 178.119 176.300 -0.029 0.000 1.063 25 M CA 1.615 56.775 55.300 -0.234 0.000 1.110 25 M CB -0.093 32.522 32.600 0.025 0.000 1.374 25 M HN 0.300 nan 8.290 nan 0.000 0.411 26 M N -1.157 118.410 119.600 -0.054 0.000 2.117 26 M HA -0.097 4.380 4.480 -0.004 0.000 0.262 26 M C 2.124 178.417 176.300 -0.013 0.000 1.065 26 M CA 1.672 56.956 55.300 -0.026 0.000 1.114 26 M CB -1.103 31.468 32.600 -0.048 0.000 1.361 26 M HN 0.495 nan 8.290 nan 0.000 0.408 27 G N 0.073 108.841 108.800 -0.052 0.000 2.440 27 G HA2 -0.203 3.755 3.960 -0.004 0.000 0.218 27 G HA3 -0.203 3.755 3.960 -0.004 0.000 0.218 27 G C 1.149 176.167 174.900 0.197 0.000 1.154 27 G CA 0.554 45.663 45.100 0.015 0.000 0.767 27 G HN 0.290 nan 8.290 nan 0.000 0.552 28 F N 0.764 120.751 119.950 0.062 0.000 2.269 28 F HA 0.113 4.638 4.527 -0.004 0.000 0.301 28 F C 2.311 178.223 175.800 0.186 0.000 1.082 28 F CA 0.113 58.182 58.000 0.115 0.000 1.360 28 F CB -0.506 38.577 39.000 0.138 0.000 1.041 28 F HN 0.079 nan 8.300 nan 0.000 0.512 29 L N -1.148 120.252 121.223 0.295 0.000 2.629 29 L HA 0.284 4.622 4.340 -0.004 0.000 0.230 29 L C 1.637 178.422 176.870 -0.142 0.000 1.151 29 L CA 0.714 55.602 54.840 0.080 0.000 0.924 29 L CB -0.579 41.475 42.059 -0.008 0.000 1.137 29 L HN 0.348 nan 8.230 nan 0.000 0.457 30 G N -0.227 108.558 108.800 -0.026 0.000 2.201 30 G HA2 -0.212 3.746 3.960 -0.004 0.000 0.212 30 G HA3 -0.212 3.746 3.960 -0.004 0.000 0.212 30 G C 0.474 175.340 174.900 -0.056 0.000 0.994 30 G CA -0.147 44.911 45.100 -0.071 0.000 0.644 30 G HN 0.438 nan 8.290 nan 0.000 0.508 31 A N 0.167 122.959 122.820 -0.047 0.000 2.466 31 A HA 0.493 4.811 4.320 -0.004 0.000 0.238 31 A C 0.588 178.149 177.584 -0.038 0.000 1.074 31 A CA 0.760 52.768 52.037 -0.048 0.000 0.774 31 A CB 0.099 19.068 19.000 -0.051 0.000 1.015 31 A HN 0.814 nan 8.150 nan 0.000 0.498 32 N N 2.018 120.690 118.700 -0.045 0.000 2.521 32 N HA 0.342 5.080 4.740 -0.004 0.000 0.236 32 N C -1.207 174.267 175.510 -0.060 0.000 1.067 32 N CA -0.421 52.600 53.050 -0.048 0.000 0.939 32 N CB 0.407 38.868 38.487 -0.044 0.000 1.201 32 N HN 0.302 nan 8.380 nan 0.000 0.511 33 V N 5.534 125.407 119.914 -0.067 0.000 2.370 33 V HA 0.349 4.466 4.120 -0.004 0.000 0.279 33 V C 0.326 176.363 176.094 -0.095 0.000 1.029 33 V CA -0.500 61.752 62.300 -0.080 0.000 0.870 33 V CB 1.058 32.834 31.823 -0.079 0.000 0.984 33 V HN 0.560 nan 8.190 nan 0.000 0.451 34 I N 5.294 125.801 120.570 -0.105 0.000 2.359 34 I HA 0.368 4.536 4.170 -0.004 0.000 0.284 34 I C 0.271 176.306 176.117 -0.136 0.000 1.018 34 I CA -0.352 60.882 61.300 -0.111 0.000 1.173 34 I CB 1.166 39.102 38.000 -0.106 0.000 1.326 34 I HN 0.496 nan 8.210 nan 0.000 0.462 35 K N 6.699 127.045 120.400 -0.090 0.000 2.285 35 K HA 0.381 4.698 4.320 -0.004 0.000 0.286 35 K C -0.738 175.819 176.600 -0.071 0.000 1.072 35 K CA -0.689 55.552 56.287 -0.076 0.000 0.913 35 K CB 0.652 33.157 32.500 0.008 0.000 1.067 35 K HN 0.403 nan 8.250 nan 0.000 0.479 36 I N 4.540 125.015 120.570 -0.157 0.000 2.337 36 I HA 0.103 4.271 4.170 -0.004 0.000 0.291 36 I C 0.075 176.211 176.117 0.031 0.000 1.046 36 I CA 0.281 61.519 61.300 -0.103 0.000 1.324 36 I CB 1.078 38.924 38.000 -0.257 0.000 1.409 36 I HN 0.546 nan 8.210 nan 0.000 0.494 37 E N 5.666 125.903 120.200 0.061 0.000 2.288 37 E HA 0.509 4.857 4.350 -0.004 0.000 0.268 37 E C -0.593 176.054 176.600 0.080 0.000 0.885 37 E CA -1.157 55.294 56.400 0.086 0.000 0.767 37 E CB 1.860 31.604 29.700 0.073 0.000 1.220 37 E HN 0.359 nan 8.360 nan 0.000 0.427 38 R N 1.351 121.898 120.500 0.078 0.000 2.590 38 R HA 0.140 4.478 4.340 -0.004 0.000 0.274 38 R C 0.255 176.577 176.300 0.037 0.000 1.061 38 R CA -0.105 56.030 56.100 0.059 0.000 1.081 38 R CB 0.476 30.804 30.300 0.046 0.000 0.984 38 R HN 0.226 nan 8.270 nan 0.000 0.448 39 R N 1.367 121.886 120.500 0.031 0.000 2.504 39 R HA -0.089 4.249 4.340 -0.004 0.000 0.291 39 R C 1.015 177.326 176.300 0.018 0.000 0.974 39 R CA 1.573 57.688 56.100 0.025 0.000 1.077 39 R CB 0.202 30.515 30.300 0.020 0.000 0.926 39 R HN 0.982 nan 8.270 nan 0.000 0.407 40 G N 1.507 110.316 108.800 0.016 0.000 2.454 40 G HA2 -0.382 3.575 3.960 -0.004 0.000 0.225 40 G HA3 -0.382 3.575 3.960 -0.004 0.000 0.225 40 G C 0.793 175.691 174.900 -0.004 0.000 1.138 40 G CA 0.460 45.564 45.100 0.007 0.000 0.667 40 G HN 0.632 nan 8.290 nan 0.000 0.512 41 S N 0.365 116.064 115.700 -0.003 0.000 2.433 41 S HA 0.519 4.987 4.470 -0.004 0.000 0.216 41 S C 1.977 176.565 174.600 -0.020 0.000 1.031 41 S CA 1.347 59.540 58.200 -0.012 0.000 0.931 41 S CB -0.398 62.797 63.200 -0.008 0.000 0.875 41 S HN 2.593 nan 8.310 nan 0.000 0.553 42 G N 2.192 110.989 108.800 -0.005 0.000 2.750 42 G HA2 -0.168 3.790 3.960 -0.004 0.000 0.228 42 G HA3 -0.168 3.790 3.960 -0.004 0.000 0.228 42 G C -0.810 174.097 174.900 0.011 0.000 1.367 42 G CA -0.195 44.906 45.100 0.002 0.000 0.871 42 G HN 0.530 nan 8.290 nan 0.000 0.560 43 D N 0.760 121.191 120.400 0.053 0.000 2.586 43 D HA 0.094 4.731 4.640 -0.004 0.000 0.234 43 D C 2.083 178.432 176.300 0.081 0.000 1.132 43 D CA 0.638 54.704 54.000 0.110 0.000 0.860 43 D CB 0.348 41.292 40.800 0.239 0.000 1.159 43 D HN 0.671 nan 8.370 nan 0.000 0.490 44 M N 2.131 121.790 119.600 0.099 0.000 2.446 44 M HA -0.158 4.320 4.480 -0.004 0.000 0.263 44 M C 1.457 177.906 176.300 0.248 0.000 1.066 44 M CA 1.606 56.983 55.300 0.129 0.000 1.087 44 M CB -0.521 32.152 32.600 0.121 0.000 1.406 44 M HN 0.300 nan 8.290 nan 0.000 0.459 45 T N -1.452 113.221 114.554 0.198 0.000 2.962 45 T HA -0.028 4.320 4.350 -0.004 0.000 0.270 45 T C 1.783 176.617 174.700 0.223 0.000 1.088 45 T CA 1.125 63.302 62.100 0.129 0.000 1.127 45 T CB -0.455 68.263 68.868 -0.250 0.000 0.883 45 T HN 0.564 nan 8.240 nan 0.000 0.493 46 R N 1.124 121.683 120.500 0.098 0.000 2.103 46 R HA -0.005 4.333 4.340 -0.004 0.000 0.242 46 R C 2.602 178.931 176.300 0.049 0.000 1.142 46 R CA 1.518 57.571 56.100 -0.078 0.000 0.960 46 R CB -0.625 29.489 30.300 -0.310 0.000 0.858 46 R HN 0.552 nan 8.270 nan 0.000 0.439 47 G N -1.048 107.809 108.800 0.094 0.000 3.284 47 G HA2 -0.087 3.871 3.960 -0.004 0.000 0.236 47 G HA3 -0.087 3.871 3.960 -0.004 0.000 0.236 47 G C -0.659 174.362 174.900 0.202 0.000 1.158 47 G CA -0.568 44.594 45.100 0.105 0.000 0.774 47 G HN 0.156 nan 8.290 nan 0.000 0.545 48 W N 1.362 122.706 121.300 0.073 0.000 2.308 48 W HA 0.514 5.172 4.660 -0.005 0.000 0.311 48 W C 0.152 176.763 176.519 0.153 0.000 1.088 48 W CA -1.491 55.927 57.345 0.122 0.000 1.309 48 W CB -0.275 29.281 29.460 0.159 0.000 1.229 48 W HN 0.019 nan 8.180 nan 0.000 0.427 49 L N 5.061 126.577 121.223 0.487 0.000 3.795 49 L HA -0.322 4.016 4.340 -0.004 0.000 0.489 49 L C 0.806 177.807 176.870 0.218 0.000 1.259 49 L CA 0.520 55.553 54.840 0.321 0.000 0.765 49 L CB -1.194 41.080 42.059 0.358 0.000 1.519 49 L HN 0.483 nan 8.230 nan 0.000 0.842 50 Q N 0.999 120.904 119.800 0.176 0.000 2.330 50 Q HA 0.000 4.338 4.340 -0.004 0.000 0.279 50 Q C 1.380 177.439 176.000 0.099 0.000 1.024 50 Q CA 0.516 56.396 55.803 0.129 0.000 0.900 50 Q CB 0.655 29.453 28.738 0.100 0.000 1.221 50 Q HN 0.432 nan 8.270 nan 0.000 0.396 51 D N 1.813 122.265 120.400 0.087 0.000 2.305 51 D HA -0.031 4.607 4.640 -0.004 0.000 0.206 51 D C -0.205 176.130 176.300 0.059 0.000 0.974 51 D CA 0.714 54.755 54.000 0.069 0.000 0.871 51 D CB 0.542 41.381 40.800 0.065 0.000 0.947 51 D HN 0.244 nan 8.370 nan 0.000 0.516 52 K N 1.398 121.833 120.400 0.059 0.000 2.427 52 K HA 0.370 4.688 4.320 -0.004 0.000 0.252 52 K C -2.785 173.843 176.600 0.046 0.000 0.931 52 K CA -1.992 54.324 56.287 0.049 0.000 0.793 52 K CB 2.762 35.290 32.500 0.047 0.000 1.211 52 K HN -0.103 nan 8.250 nan 0.000 0.426 53 P HA -0.028 nan 4.420 nan 0.000 0.268 53 P C -0.406 176.910 177.300 0.027 0.000 1.205 53 P CA 0.200 63.319 63.100 0.032 0.000 0.771 53 P CB 0.370 32.085 31.700 0.025 0.000 0.858 54 N N -0.955 117.758 118.700 0.022 0.000 2.741 54 N HA -0.114 4.624 4.740 -0.004 0.000 0.251 54 N C -0.798 174.721 175.510 0.015 0.000 1.112 54 N CA 0.712 53.770 53.050 0.014 0.000 0.750 54 N CB -1.149 37.344 38.487 0.010 0.000 1.119 54 N HN 0.227 nan 8.380 nan 0.000 0.561 55 V N 0.872 120.801 119.914 0.026 0.000 2.604 55 V HA 0.236 4.354 4.120 -0.004 0.000 0.305 55 V C 0.159 176.275 176.094 0.037 0.000 1.043 55 V CA -0.972 61.347 62.300 0.033 0.000 0.888 55 V CB 2.271 34.123 31.823 0.048 0.000 0.995 55 V HN -0.005 nan 8.190 nan 0.000 0.429 56 D N 2.797 123.210 120.400 0.022 0.000 2.525 56 D HA 0.056 4.693 4.640 -0.004 0.000 0.235 56 D C 0.680 177.051 176.300 0.118 0.000 1.137 56 D CA 0.437 54.448 54.000 0.019 0.000 0.868 56 D CB 0.996 41.786 40.800 -0.017 0.000 1.180 56 D HN 0.729 nan 8.370 nan 0.000 0.465 57 S N 1.607 117.404 115.700 0.161 0.000 2.600 57 S HA 0.115 4.583 4.470 -0.004 0.000 0.265 57 S C 1.531 176.241 174.600 0.183 0.000 1.325 57 S CA -0.730 57.579 58.200 0.183 0.000 1.002 57 S CB 0.798 64.140 63.200 0.237 0.000 0.921 57 S HN 0.453 nan 8.310 nan 0.000 0.554 58 L N 0.526 121.817 121.223 0.113 0.000 2.191 58 L HA -0.060 4.278 4.340 -0.004 0.000 0.212 58 L C 2.246 179.197 176.870 0.134 0.000 1.103 58 L CA 1.292 56.151 54.840 0.032 0.000 0.769 58 L CB -0.563 41.497 42.059 0.002 0.000 0.908 58 L HN 0.846 nan 8.230 nan 0.000 0.438 59 Y N -0.560 119.770 120.300 0.051 0.000 2.145 59 Y HA -0.386 4.163 4.550 -0.003 0.000 0.286 59 Y C 2.569 178.567 175.900 0.164 0.000 1.145 59 Y CA 1.434 59.568 58.100 0.056 0.000 1.148 59 Y CB -0.060 38.305 38.460 -0.159 0.000 0.981 59 Y HN 0.145 nan 8.280 nan 0.000 0.507 60 F N 1.128 121.183 119.950 0.176 0.000 2.075 60 F HA -0.285 4.240 4.527 -0.004 0.000 0.297 60 F C 2.711 178.580 175.800 0.114 0.000 1.113 60 F CA 2.428 60.485 58.000 0.096 0.000 1.218 60 F CB -0.753 38.283 39.000 0.060 0.000 0.984 60 F HN 0.075 nan 8.300 nan 0.000 0.472 61 T N -1.473 113.096 114.554 0.025 0.000 2.833 61 T HA -0.214 4.133 4.350 -0.004 0.000 0.269 61 T C 1.811 176.401 174.700 -0.184 0.000 1.054 61 T CA 1.618 63.620 62.100 -0.163 0.000 1.135 61 T CB -0.576 68.134 68.868 -0.263 0.000 0.869 61 T HN 0.400 nan 8.240 nan 0.000 0.466 62 M N -0.500 119.020 119.600 -0.134 0.000 2.595 62 M HA 0.317 4.795 4.480 -0.004 0.000 0.248 62 M C 0.517 176.593 176.300 -0.373 0.000 1.119 62 M CA 0.772 55.977 55.300 -0.160 0.000 1.079 62 M CB 0.040 32.530 32.600 -0.183 0.000 1.472 62 M HN 0.229 nan 8.290 nan 0.000 0.501 63 F N -0.951 118.920 119.950 -0.131 0.000 2.746 63 F HA 0.239 4.764 4.527 -0.004 0.000 0.320 63 F C 0.982 176.610 175.800 -0.288 0.000 1.097 63 F CA -0.086 57.813 58.000 -0.168 0.000 1.195 63 F CB 0.476 39.404 39.000 -0.119 0.000 1.056 63 F HN 0.089 nan 8.300 nan 0.000 0.562 64 N N -0.845 117.691 118.700 -0.272 0.000 2.305 64 N HA 0.135 4.873 4.740 -0.004 0.000 0.248 64 N C -0.529 174.864 175.510 -0.195 0.000 1.290 64 N CA 0.088 52.918 53.050 -0.367 0.000 0.873 64 N CB 0.525 38.487 38.487 -0.874 0.000 1.261 64 N HN 0.020 nan 8.380 nan 0.000 0.504 65 C N 1.420 120.689 119.300 -0.052 0.000 2.700 65 C HA 0.069 4.527 4.460 -0.004 0.000 0.397 65 C C 1.267 176.326 174.990 0.114 0.000 1.301 65 C CA 0.225 59.312 59.018 0.114 0.000 2.219 65 C CB -0.654 27.263 27.740 0.295 0.000 2.699 65 C HN 0.575 nan 8.230 nan 0.000 0.669 66 N N 0.660 119.447 118.700 0.146 0.000 2.740 66 N HA -0.166 4.572 4.740 -0.004 0.000 0.248 66 N C -1.032 174.484 175.510 0.010 0.000 1.062 66 N CA 1.169 54.288 53.050 0.115 0.000 0.704 66 N CB -0.891 37.747 38.487 0.252 0.000 0.968 66 N HN 0.725 nan 8.380 nan 0.000 0.547 67 K N -0.063 120.324 120.400 -0.022 0.000 2.508 67 K HA 0.519 4.837 4.320 -0.004 0.000 0.260 67 K C -0.342 176.181 176.600 -0.130 0.000 0.949 67 K CA -0.781 55.466 56.287 -0.067 0.000 0.834 67 K CB 2.460 34.929 32.500 -0.052 0.000 1.365 67 K HN -0.002 nan 8.250 nan 0.000 0.437 68 R N 0.383 120.758 120.500 -0.209 0.000 2.732 68 R HA 0.414 4.752 4.340 -0.004 0.000 0.278 68 R C -0.690 175.585 176.300 -0.042 0.000 0.976 68 R CA -0.750 55.108 56.100 -0.403 0.000 0.963 68 R CB 2.068 32.012 30.300 -0.594 0.000 1.150 68 R HN 0.498 nan 8.270 nan 0.000 0.478 69 S N 2.330 118.154 115.700 0.207 0.000 2.473 69 S HA 0.578 5.046 4.470 -0.004 0.000 0.307 69 S C -0.565 174.133 174.600 0.163 0.000 1.094 69 S CA -0.706 57.605 58.200 0.185 0.000 1.070 69 S CB 0.552 63.884 63.200 0.220 0.000 1.019 69 S HN 0.441 nan 8.310 nan 0.000 0.480 70 I N 3.365 123.985 120.570 0.084 0.000 2.474 70 I HA 0.452 4.620 4.170 -0.004 0.000 0.294 70 I C -0.050 176.097 176.117 0.049 0.000 1.005 70 I CA -0.726 60.613 61.300 0.065 0.000 1.113 70 I CB 1.984 40.001 38.000 0.028 0.000 1.289 70 I HN 0.560 nan 8.210 nan 0.000 0.436 71 E N 5.097 125.327 120.200 0.050 0.000 2.283 71 E HA 0.606 4.954 4.350 -0.004 0.000 0.278 71 E C -1.210 175.401 176.600 0.018 0.000 1.027 71 E CA -0.637 55.786 56.400 0.038 0.000 0.843 71 E CB 2.034 31.759 29.700 0.042 0.000 1.062 71 E HN 0.267 nan 8.360 nan 0.000 0.401 72 L N 2.827 124.067 121.223 0.028 0.000 2.614 72 L HA 0.219 4.557 4.340 -0.004 0.000 0.264 72 L C -1.686 175.209 176.870 0.042 0.000 0.940 72 L CA -0.488 54.367 54.840 0.026 0.000 0.903 72 L CB 1.996 44.078 42.059 0.038 0.000 1.306 72 L HN 0.369 nan 8.230 nan 0.000 0.410 73 D N 5.153 125.569 120.400 0.028 0.000 2.365 73 D HA 0.274 4.912 4.640 -0.004 0.000 0.237 73 D C 0.741 177.069 176.300 0.046 0.000 1.190 73 D CA -0.079 53.940 54.000 0.032 0.000 0.867 73 D CB 0.983 41.793 40.800 0.017 0.000 1.050 73 D HN 0.630 nan 8.370 nan 0.000 0.491 74 M N 2.319 121.955 119.600 0.060 0.000 2.541 74 M HA 0.028 4.506 4.480 -0.004 0.000 0.252 74 M C 1.173 177.512 176.300 0.065 0.000 1.125 74 M CA 0.402 55.749 55.300 0.079 0.000 1.091 74 M CB 0.262 32.915 32.600 0.089 0.000 1.420 74 M HN 0.067 nan 8.290 nan 0.000 0.486 75 K N 0.496 120.917 120.400 0.034 0.000 2.591 75 K HA 0.094 4.411 4.320 -0.004 0.000 0.197 75 K C -0.099 176.516 176.600 0.025 0.000 1.026 75 K CA 0.345 56.644 56.287 0.020 0.000 1.127 75 K CB -0.097 32.404 32.500 0.003 0.000 0.871 75 K HN 0.029 nan 8.250 nan 0.000 0.507 76 T N 1.162 115.740 114.554 0.040 0.000 2.861 76 T HA 0.171 4.519 4.350 -0.004 0.000 0.287 76 T C -1.992 172.736 174.700 0.047 0.000 1.003 76 T CA -1.932 60.188 62.100 0.034 0.000 0.977 76 T CB 1.821 70.706 68.868 0.027 0.000 0.996 76 T HN -0.123 nan 8.240 nan 0.000 0.448 77 P HA -0.090 nan 4.420 nan 0.000 0.215 77 P C 0.775 178.108 177.300 0.055 0.000 1.153 77 P CA 1.292 64.416 63.100 0.041 0.000 0.853 77 P CB 0.432 32.147 31.700 0.023 0.000 0.788 78 E N -0.361 119.865 120.200 0.043 0.000 2.208 78 E HA -0.014 4.334 4.350 -0.004 0.000 0.193 78 E C 2.336 178.968 176.600 0.053 0.000 0.988 78 E CA 1.186 57.611 56.400 0.042 0.000 0.828 78 E CB -1.016 28.698 29.700 0.023 0.000 0.763 78 E HN 0.290 nan 8.360 nan 0.000 0.478 79 G N 1.177 110.012 108.800 0.058 0.000 2.394 79 G HA2 -0.230 3.728 3.960 -0.004 0.000 0.215 79 G HA3 -0.230 3.728 3.960 -0.004 0.000 0.215 79 G C 1.365 176.337 174.900 0.120 0.000 1.165 79 G CA 0.346 45.488 45.100 0.070 0.000 0.784 79 G HN 0.101 nan 8.290 nan 0.000 0.535 80 K N 0.380 120.880 120.400 0.168 0.000 2.097 80 K HA -0.059 4.259 4.320 -0.004 0.000 0.206 80 K C 2.357 179.139 176.600 0.303 0.000 1.049 80 K CA 1.192 57.664 56.287 0.309 0.000 0.933 80 K CB -0.100 32.573 32.500 0.289 0.000 0.717 80 K HN 0.375 nan 8.250 nan 0.000 0.442 81 E N 0.834 121.143 120.200 0.181 0.000 2.106 81 E HA -0.133 4.215 4.350 -0.004 0.000 0.192 81 E C 2.046 178.716 176.600 0.117 0.000 0.984 81 E CA 0.685 57.171 56.400 0.145 0.000 0.806 81 E CB 0.013 29.768 29.700 0.092 0.000 0.750 81 E HN 0.224 nan 8.360 nan 0.000 0.458 82 L N 0.672 121.950 121.223 0.092 0.000 2.093 82 L HA -0.182 4.156 4.340 -0.004 0.000 0.208 82 L C 2.362 179.265 176.870 0.055 0.000 1.085 82 L CA 0.741 55.616 54.840 0.059 0.000 0.755 82 L CB -0.149 41.934 42.059 0.039 0.000 0.904 82 L HN 0.208 nan 8.230 nan 0.000 0.435 83 L N -0.638 120.626 121.223 0.068 0.000 2.083 83 L HA -0.239 4.099 4.340 -0.004 0.000 0.209 83 L C 2.454 179.341 176.870 0.030 0.000 1.083 83 L CA 1.306 56.151 54.840 0.008 0.000 0.752 83 L CB -0.403 41.576 42.059 -0.133 0.000 0.899 83 L HN 0.306 nan 8.230 nan 0.000 0.433 84 E N -0.389 119.894 120.200 0.138 0.000 2.085 84 E HA -0.271 4.077 4.350 -0.004 0.000 0.194 84 E C 2.244 178.883 176.600 0.065 0.000 0.994 84 E CA 1.205 57.695 56.400 0.149 0.000 0.801 84 E CB -0.031 29.787 29.700 0.196 0.000 0.743 84 E HN 0.546 nan 8.360 nan 0.000 0.453 85 Q N -0.092 119.740 119.800 0.054 0.000 2.079 85 Q HA -0.128 4.210 4.340 -0.004 0.000 0.200 85 Q C 2.207 178.217 176.000 0.016 0.000 0.974 85 Q CA 1.256 57.077 55.803 0.030 0.000 0.840 85 Q CB -0.070 28.685 28.738 0.028 0.000 0.898 85 Q HN 0.344 nan 8.270 nan 0.000 0.430 86 M N 0.047 119.654 119.600 0.011 0.000 2.159 86 M HA -0.154 4.324 4.480 -0.004 0.000 0.263 86 M C 2.081 178.380 176.300 -0.001 0.000 1.063 86 M CA 1.335 56.632 55.300 -0.005 0.000 1.110 86 M CB -0.207 32.379 32.600 -0.023 0.000 1.374 86 M HN 0.211 nan 8.290 nan 0.000 0.411 87 I N -0.024 120.552 120.570 0.010 0.000 2.286 87 I HA -0.280 3.888 4.170 -0.004 0.000 0.248 87 I C 2.192 178.316 176.117 0.011 0.000 1.115 87 I CA 1.299 62.612 61.300 0.021 0.000 1.392 87 I CB -0.405 37.609 38.000 0.023 0.000 1.065 87 I HN 0.260 nan 8.210 nan 0.000 0.418 88 K N 0.649 121.051 120.400 0.004 0.000 2.211 88 K HA -0.153 4.165 4.320 -0.004 0.000 0.203 88 K C 1.967 178.566 176.600 -0.002 0.000 1.050 88 K CA 1.021 57.305 56.287 -0.004 0.000 0.945 88 K CB 0.012 32.510 32.500 -0.003 0.000 0.732 88 K HN 0.148 nan 8.250 nan 0.000 0.451 89 K N 0.022 120.421 120.400 -0.001 0.000 2.367 89 K HA 0.152 4.470 4.320 -0.004 0.000 0.194 89 K C -0.083 176.512 176.600 -0.007 0.000 1.027 89 K CA -0.184 56.100 56.287 -0.005 0.000 1.075 89 K CB 0.661 33.157 32.500 -0.006 0.000 0.845 89 K HN 0.043 nan 8.250 nan 0.000 0.529 90 A N 0.818 123.637 122.820 -0.002 0.000 2.316 90 A HA 0.138 4.456 4.320 -0.004 0.000 0.284 90 A C 0.063 177.649 177.584 0.004 0.000 1.115 90 A CA -0.393 51.642 52.037 -0.002 0.000 0.812 90 A CB 0.457 19.462 19.000 0.009 0.000 1.064 90 A HN 0.184 nan 8.150 nan 0.000 0.489 91 D N -0.283 120.114 120.400 -0.004 0.000 2.262 91 D HA 0.099 4.737 4.640 -0.004 0.000 0.212 91 D C 0.286 176.591 176.300 0.009 0.000 0.964 91 D CA 1.581 55.577 54.000 -0.006 0.000 0.875 91 D CB 0.691 41.475 40.800 -0.027 0.000 0.996 91 D HN 0.420 nan 8.370 nan 0.000 0.497 92 V N 0.331 120.251 119.914 0.010 0.000 2.851 92 V HA 0.448 4.566 4.120 -0.004 0.000 0.307 92 V C -1.638 174.483 176.094 0.045 0.000 1.129 92 V CA -0.804 61.511 62.300 0.025 0.000 0.932 92 V CB 2.093 33.915 31.823 -0.001 0.000 1.024 92 V HN -0.129 nan 8.190 nan 0.000 0.426 93 M N 5.910 125.566 119.600 0.093 0.000 2.336 93 M HA 0.759 5.237 4.480 -0.004 0.000 0.342 93 M C -1.007 175.376 176.300 0.137 0.000 1.128 93 M CA -0.839 54.562 55.300 0.168 0.000 1.016 93 M CB 1.948 34.719 32.600 0.285 0.000 1.665 93 M HN 0.489 nan 8.290 nan 0.000 0.445 94 V N 1.546 121.554 119.914 0.157 0.000 2.656 94 V HA 0.667 4.785 4.120 -0.004 0.000 0.307 94 V C -0.439 175.729 176.094 0.122 0.000 1.051 94 V CA -0.580 61.767 62.300 0.078 0.000 0.893 94 V CB 1.934 33.760 31.823 0.005 0.000 0.999 94 V HN 0.884 nan 8.190 nan 0.000 0.426 95 E N 3.861 124.062 120.200 0.001 0.000 2.392 95 E HA 0.400 4.748 4.350 -0.004 0.000 0.279 95 E C -1.526 174.948 176.600 -0.210 0.000 0.964 95 E CA -0.571 55.759 56.400 -0.116 0.000 0.777 95 E CB 2.567 32.239 29.700 -0.047 0.000 1.249 95 E HN 0.858 nan 8.360 nan 0.000 0.449 96 N N 2.198 120.662 118.700 -0.393 0.000 2.598 96 N HA 0.207 4.944 4.740 -0.004 0.000 0.295 96 N C -0.311 175.067 175.510 -0.220 0.000 1.729 96 N CA -0.363 52.504 53.050 -0.305 0.000 0.877 96 N CB -0.474 37.791 38.487 -0.369 0.000 1.405 96 N HN 0.247 nan 8.380 nan 0.000 0.491 97 F N 1.098 121.063 119.950 0.024 0.000 2.456 97 F HA 0.308 4.833 4.527 -0.003 0.000 0.298 97 F C 1.576 177.412 175.800 0.061 0.000 1.104 97 F CA 1.034 59.092 58.000 0.097 0.000 1.435 97 F CB 0.250 39.287 39.000 0.061 0.000 1.078 97 F HN 0.454 nan 8.300 nan 0.000 0.546 98 G N -0.481 108.438 108.800 0.198 0.000 2.440 98 G HA2 -0.110 3.848 3.960 -0.004 0.000 0.684 98 G HA3 -0.110 3.848 3.960 -0.004 0.000 0.684 98 G C -2.244 172.734 174.900 0.131 0.000 1.309 98 G CA -0.901 44.280 45.100 0.136 0.000 0.931 98 G HN -0.155 nan 8.290 nan 0.000 0.612 99 P HA -0.060 nan 4.420 nan 0.000 0.218 99 P C 1.554 178.940 177.300 0.143 0.000 1.154 99 P CA 2.852 66.052 63.100 0.168 0.000 0.872 99 P CB 0.096 31.997 31.700 0.334 0.000 0.790 100 G N -3.005 105.860 108.800 0.109 0.000 3.829 100 G HA2 0.336 4.294 3.960 -0.004 0.000 0.279 100 G HA3 0.336 4.294 3.960 -0.004 0.000 0.279 100 G C 1.138 176.066 174.900 0.048 0.000 1.008 100 G CA 0.553 45.699 45.100 0.077 0.000 0.840 100 G HN 0.278 nan 8.290 nan 0.000 0.474 101 A N 0.523 123.376 122.820 0.055 0.000 1.898 101 A HA 0.126 4.444 4.320 -0.004 0.000 0.216 101 A C 2.130 179.668 177.584 -0.077 0.000 1.181 101 A CA 0.912 52.942 52.037 -0.011 0.000 0.620 101 A CB -0.336 18.676 19.000 0.020 0.000 0.819 101 A HN 0.360 nan 8.150 nan 0.000 0.442 102 L N -0.447 120.776 121.223 -0.001 0.000 2.093 102 L HA -0.172 4.166 4.340 -0.004 0.000 0.208 102 L C 1.711 178.616 176.870 0.058 0.000 1.085 102 L CA 1.888 56.723 54.840 -0.007 0.000 0.755 102 L CB -0.582 41.526 42.059 0.083 0.000 0.904 102 L HN 0.378 nan 8.230 nan 0.000 0.435 103 D N -0.216 120.222 120.400 0.064 0.000 2.117 103 D HA -0.174 4.464 4.640 -0.004 0.000 0.198 103 D C 2.197 178.502 176.300 0.008 0.000 0.982 103 D CA 1.027 55.062 54.000 0.058 0.000 0.828 103 D CB -0.152 40.681 40.800 0.055 0.000 0.967 103 D HN 0.243 nan 8.370 nan 0.000 0.464 104 R N -0.210 120.283 120.500 -0.011 0.000 2.193 104 R HA 0.036 4.373 4.340 -0.004 0.000 0.229 104 R C 2.060 178.333 176.300 -0.044 0.000 1.110 104 R CA 0.671 56.749 56.100 -0.036 0.000 0.988 104 R CB -0.129 30.145 30.300 -0.043 0.000 0.871 104 R HN 0.227 nan 8.270 nan 0.000 0.458 105 M N -1.120 118.461 119.600 -0.033 0.000 2.595 105 M HA 0.095 4.573 4.480 -0.004 0.000 0.248 105 M C 0.765 177.120 176.300 0.093 0.000 1.119 105 M CA 0.776 56.081 55.300 0.008 0.000 1.079 105 M CB 0.957 33.531 32.600 -0.043 0.000 1.472 105 M HN 0.406 nan 8.290 nan 0.000 0.501 106 G N 0.422 109.214 108.800 -0.013 0.000 2.135 106 G HA2 -0.226 3.732 3.960 -0.004 0.000 0.183 106 G HA3 -0.226 3.732 3.960 -0.004 0.000 0.183 106 G C -0.309 174.272 174.900 -0.531 0.000 1.004 106 G CA -0.717 44.229 45.100 -0.256 0.000 0.677 106 G HN 0.413 nan 8.290 nan 0.000 0.512 107 F N 2.188 122.184 119.950 0.077 0.000 2.769 107 F HA 0.378 4.903 4.527 -0.003 0.000 0.358 107 F C 0.835 176.725 175.800 0.149 0.000 1.285 107 F CA -0.501 57.597 58.000 0.163 0.000 1.199 107 F CB 1.012 40.066 39.000 0.089 0.000 1.558 107 F HN 0.041 nan 8.300 nan 0.000 0.583 108 T N 0.510 115.208 114.554 0.240 0.000 2.900 108 T HA -0.157 4.191 4.350 -0.004 0.000 0.307 108 T C 1.234 176.127 174.700 0.323 0.000 1.065 108 T CA -0.382 61.855 62.100 0.228 0.000 1.105 108 T CB 1.048 70.001 68.868 0.142 0.000 0.979 108 T HN 0.756 nan 8.240 nan 0.000 0.544 109 W N 1.654 123.018 121.300 0.106 0.000 2.321 109 W HA -0.245 4.413 4.660 -0.003 0.000 0.306 109 W C 1.329 177.902 176.519 0.090 0.000 1.217 109 W CA 1.338 58.735 57.345 0.088 0.000 1.257 109 W CB 0.041 29.538 29.460 0.062 0.000 1.145 109 W HN 0.748 nan 8.180 nan 0.000 0.509 110 E N -0.188 119.999 120.200 -0.023 0.000 2.047 110 E HA -0.248 4.100 4.350 -0.004 0.000 0.191 110 E C 1.764 178.308 176.600 -0.093 0.000 0.987 110 E CA 1.692 57.983 56.400 -0.182 0.000 0.799 110 E CB -1.259 28.422 29.700 -0.032 0.000 0.752 110 E HN 0.339 nan 8.360 nan 0.000 0.449 111 Y N 0.592 120.830 120.300 -0.103 0.000 2.293 111 Y HA -0.095 4.452 4.550 -0.004 0.000 0.291 111 Y C 1.812 177.686 175.900 -0.043 0.000 1.137 111 Y CA 0.911 58.963 58.100 -0.079 0.000 1.202 111 Y CB -0.240 38.171 38.460 -0.082 0.000 0.990 111 Y HN 0.010 nan 8.280 nan 0.000 0.537 112 I N -0.223 120.320 120.570 -0.046 0.000 2.252 112 I HA -0.352 3.815 4.170 -0.004 0.000 0.245 112 I C 2.398 178.375 176.117 -0.233 0.000 1.102 112 I CA 1.481 62.738 61.300 -0.072 0.000 1.385 112 I CB -0.393 37.718 38.000 0.185 0.000 1.064 112 I HN 0.233 nan 8.210 nan 0.000 0.414 113 Q N 0.154 119.673 119.800 -0.468 0.000 2.135 113 Q HA -0.289 4.049 4.340 -0.004 0.000 0.204 113 Q C 2.114 177.953 176.000 -0.269 0.000 0.981 113 Q CA 1.732 57.240 55.803 -0.491 0.000 0.856 113 Q CB -0.203 28.104 28.738 -0.718 0.000 0.902 113 Q HN 0.515 nan 8.270 nan 0.000 0.425 114 E N 0.775 120.839 120.200 -0.227 0.000 2.038 114 E HA -0.210 4.138 4.350 -0.004 0.000 0.195 114 E C 1.978 178.482 176.600 -0.160 0.000 1.000 114 E CA 0.947 57.258 56.400 -0.149 0.000 0.803 114 E CB -0.039 29.617 29.700 -0.073 0.000 0.750 114 E HN 0.306 nan 8.360 nan 0.000 0.448 115 L N 0.001 121.080 121.223 -0.241 0.000 2.083 115 L HA -0.107 4.230 4.340 -0.004 0.000 0.209 115 L C 1.067 177.873 176.870 -0.105 0.000 1.083 115 L CA 0.630 55.355 54.840 -0.193 0.000 0.752 115 L CB -0.117 41.797 42.059 -0.242 0.000 0.899 115 L HN 0.122 nan 8.230 nan 0.000 0.433 116 N N -1.495 117.146 118.700 -0.099 0.000 2.629 116 N HA 0.167 4.905 4.740 -0.004 0.000 0.277 116 N C -2.287 173.185 175.510 -0.063 0.000 1.188 116 N CA -1.401 51.615 53.050 -0.057 0.000 0.835 116 N CB 1.491 39.964 38.487 -0.023 0.000 1.420 116 N HN -0.302 nan 8.380 nan 0.000 0.542 117 P HA -0.016 nan 4.420 nan 0.000 0.221 117 P C 0.618 177.911 177.300 -0.013 0.000 1.145 117 P CA 1.076 64.141 63.100 -0.059 0.000 0.795 117 P CB 0.366 32.039 31.700 -0.045 0.000 0.775 118 R N -1.304 119.196 120.500 0.000 0.000 2.280 118 R HA 0.164 4.501 4.340 -0.004 0.000 0.195 118 R C 0.683 177.009 176.300 0.044 0.000 0.935 118 R CA -0.100 56.010 56.100 0.016 0.000 1.033 118 R CB -0.204 30.096 30.300 -0.001 0.000 0.964 118 R HN 0.105 nan 8.270 nan 0.000 0.489 119 V N 1.759 121.715 119.914 0.069 0.000 2.775 119 V HA 0.206 4.324 4.120 -0.004 0.000 0.299 119 V C -0.058 176.152 176.094 0.192 0.000 1.062 119 V CA -0.263 62.100 62.300 0.106 0.000 1.063 119 V CB 1.034 32.922 31.823 0.108 0.000 0.994 119 V HN 0.051 nan 8.190 nan 0.000 0.483 120 I N 6.254 126.903 120.570 0.132 0.000 2.354 120 I HA 0.336 4.504 4.170 -0.004 0.000 0.292 120 I C -0.640 175.522 176.117 0.075 0.000 0.989 120 I CA -0.518 60.840 61.300 0.097 0.000 1.188 120 I CB 1.634 39.648 38.000 0.023 0.000 1.342 120 I HN 0.434 nan 8.210 nan 0.000 0.457 121 L N 7.601 128.816 121.223 -0.015 0.000 2.272 121 L HA 0.744 5.082 4.340 -0.004 0.000 0.289 121 L C -0.263 176.523 176.870 -0.140 0.000 1.032 121 L CA -0.039 54.767 54.840 -0.056 0.000 0.810 121 L CB 0.986 42.988 42.059 -0.094 0.000 1.205 121 L HN 0.661 nan 8.230 nan 0.000 0.422 122 A N 3.702 126.484 122.820 -0.062 0.000 2.330 122 A HA 0.872 5.190 4.320 -0.004 0.000 0.313 122 A C -0.773 176.778 177.584 -0.055 0.000 1.124 122 A CA -0.453 51.542 52.037 -0.069 0.000 0.774 122 A CB 1.098 20.071 19.000 -0.045 0.000 1.198 122 A HN 0.677 nan 8.150 nan 0.000 0.465 123 S N 0.536 116.194 115.700 -0.070 0.000 2.536 123 S HA 0.641 5.108 4.470 -0.004 0.000 0.287 123 S C -0.595 173.965 174.600 -0.067 0.000 1.101 123 S CA -0.605 57.557 58.200 -0.064 0.000 0.950 123 S CB 1.793 64.961 63.200 -0.054 0.000 1.056 123 S HN 0.653 nan 8.310 nan 0.000 0.481 124 V N 3.190 123.057 119.914 -0.079 0.000 2.472 124 V HA 0.600 4.718 4.120 -0.004 0.000 0.290 124 V C -0.103 175.944 176.094 -0.078 0.000 1.037 124 V CA -0.557 61.693 62.300 -0.083 0.000 0.908 124 V CB 1.319 33.079 31.823 -0.105 0.000 0.985 124 V HN 0.708 nan 8.190 nan 0.000 0.454 125 K N 2.176 122.534 120.400 -0.070 0.000 2.466 125 K HA 0.534 4.852 4.320 -0.004 0.000 0.260 125 K C 1.024 177.572 176.600 -0.086 0.000 1.011 125 K CA -0.206 56.049 56.287 -0.054 0.000 0.871 125 K CB 2.104 34.589 32.500 -0.025 0.000 1.404 125 K HN 0.617 nan 8.250 nan 0.000 0.450 126 G N -0.091 108.665 108.800 -0.072 0.000 2.404 126 G HA2 -0.069 3.889 3.960 -0.004 0.000 0.213 126 G HA3 -0.069 3.889 3.960 -0.004 0.000 0.213 126 G C -0.118 174.589 174.900 -0.322 0.000 1.189 126 G CA 1.120 46.122 45.100 -0.163 0.000 0.796 126 G HN 0.390 nan 8.290 nan 0.000 0.532 127 Y N -0.500 119.716 120.300 -0.140 0.000 2.536 127 Y HA 0.627 5.175 4.550 -0.003 0.000 0.347 127 Y C 0.468 176.310 175.900 -0.096 0.000 1.000 127 Y CA -1.054 56.928 58.100 -0.196 0.000 1.051 127 Y CB 1.919 40.145 38.460 -0.389 0.000 1.259 127 Y HN 0.252 nan 8.280 nan 0.000 0.468 128 A N 1.622 124.533 122.820 0.153 0.000 2.483 128 A HA 0.097 4.415 4.320 -0.004 0.000 0.238 128 A C 0.147 177.789 177.584 0.097 0.000 1.070 128 A CA -0.404 51.697 52.037 0.107 0.000 0.770 128 A CB 0.060 19.133 19.000 0.121 0.000 1.008 128 A HN 0.787 nan 8.150 nan 0.000 0.497 129 E N 0.474 120.696 120.200 0.038 0.000 2.415 129 E HA 0.316 4.664 4.350 -0.004 0.000 0.263 129 E C 1.212 177.824 176.600 0.021 0.000 0.995 129 E CA 1.042 57.450 56.400 0.013 0.000 0.915 129 E CB 0.039 29.741 29.700 0.003 0.000 0.951 129 E HN 1.367 nan 8.360 nan 0.000 0.449 130 G N 3.859 112.662 108.800 0.004 0.000 2.213 130 G HA2 -0.260 3.698 3.960 -0.004 0.000 0.236 130 G HA3 -0.260 3.698 3.960 -0.004 0.000 0.236 130 G C 0.242 175.145 174.900 0.005 0.000 0.991 130 G CA 0.230 45.331 45.100 0.001 0.000 0.629 130 G HN 0.764 nan 8.290 nan 0.000 0.517 131 H N 1.316 120.350 119.070 -0.060 0.000 2.897 131 H HA 0.488 5.042 4.556 -0.003 0.000 0.347 131 H C 1.815 177.064 175.328 -0.133 0.000 1.068 131 H CA 0.886 56.892 56.048 -0.069 0.000 1.426 131 H CB 1.248 30.995 29.762 -0.024 0.000 1.410 131 H HN 0.358 nan 8.280 nan 0.000 0.597 132 A N 4.542 127.405 122.820 0.071 0.000 1.978 132 A HA -0.214 4.104 4.320 -0.004 0.000 0.220 132 A C 1.532 179.110 177.584 -0.009 0.000 1.170 132 A CA 1.554 53.614 52.037 0.038 0.000 0.636 132 A CB -0.069 18.926 19.000 -0.008 0.000 0.810 132 A HN 0.728 nan 8.150 nan 0.000 0.448 133 N N -0.362 118.297 118.700 -0.068 0.000 2.327 133 N HA 0.071 4.809 4.740 -0.004 0.000 0.231 133 N C 0.935 176.085 175.510 -0.601 0.000 1.130 133 N CA 0.246 52.962 53.050 -0.557 0.000 0.845 133 N CB 0.196 37.945 38.487 -1.229 0.000 1.073 133 N HN 0.719 nan 8.380 nan 0.000 0.496 134 E N 0.095 120.094 120.200 -0.336 0.000 2.209 134 E HA -0.185 4.163 4.350 -0.004 0.000 0.196 134 E C 0.255 176.639 176.600 -0.360 0.000 0.993 134 E CA 1.084 57.292 56.400 -0.320 0.000 0.819 134 E CB 0.150 29.605 29.700 -0.408 0.000 0.745 134 E HN 0.428 nan 8.360 nan 0.000 0.477 135 H N -0.782 118.269 119.070 -0.032 0.000 2.542 135 H HA 0.212 4.765 4.556 -0.004 0.000 0.283 135 H C 0.039 175.371 175.328 0.007 0.000 1.059 135 H CA -0.106 55.942 56.048 -0.000 0.000 1.162 135 H CB 0.126 29.887 29.762 -0.002 0.000 1.539 135 H HN 0.118 nan 8.280 nan 0.000 0.543 136 L N 1.530 122.793 121.223 0.066 0.000 2.397 136 L HA 0.140 4.478 4.340 -0.004 0.000 0.271 136 L C 0.875 177.831 176.870 0.144 0.000 1.148 136 L CA -0.030 54.866 54.840 0.095 0.000 0.825 136 L CB 1.103 43.198 42.059 0.060 0.000 1.117 136 L HN -0.064 nan 8.230 nan 0.000 0.456 137 K N 2.247 122.712 120.400 0.109 0.000 2.234 137 K HA 0.477 4.795 4.320 -0.004 0.000 0.282 137 K C -1.339 175.301 176.600 0.066 0.000 1.039 137 K CA -0.458 55.868 56.287 0.065 0.000 0.928 137 K CB 1.178 33.707 32.500 0.047 0.000 1.039 137 K HN 0.329 nan 8.250 nan 0.000 0.470 138 V N 5.655 125.562 119.914 -0.011 0.000 2.482 138 V HA 0.253 4.371 4.120 -0.004 0.000 0.295 138 V C -1.140 174.910 176.094 -0.074 0.000 1.026 138 V CA -0.879 61.417 62.300 -0.007 0.000 0.856 138 V CB 0.869 32.651 31.823 -0.068 0.000 1.001 138 V HN 0.689 nan 8.190 nan 0.000 0.424 139 Y N 1.481 121.798 120.300 0.029 0.000 2.374 139 Y HA 0.303 4.851 4.550 -0.003 0.000 0.322 139 Y C 1.584 177.492 175.900 0.012 0.000 1.275 139 Y CA 0.127 58.252 58.100 0.041 0.000 1.307 139 Y CB 0.795 39.302 38.460 0.078 0.000 1.282 139 Y HN 0.765 nan 8.280 nan 0.000 0.509 140 E N 1.229 121.549 120.200 0.201 0.000 2.351 140 E HA -0.403 3.945 4.350 -0.004 0.000 0.249 140 E C 1.295 177.934 176.600 0.066 0.000 1.062 140 E CA 2.744 59.203 56.400 0.100 0.000 1.066 140 E CB -0.405 29.357 29.700 0.102 0.000 0.955 140 E HN 0.756 nan 8.360 nan 0.000 0.504 141 N N -0.754 117.993 118.700 0.078 0.000 2.331 141 N HA -0.068 4.670 4.740 -0.004 0.000 0.180 141 N C 1.851 177.387 175.510 0.044 0.000 1.019 141 N CA 1.154 54.231 53.050 0.045 0.000 0.881 141 N CB -0.189 38.320 38.487 0.035 0.000 0.972 141 N HN 0.137 nan 8.380 nan 0.000 0.435 142 V N 1.450 121.406 119.914 0.071 0.000 2.343 142 V HA -0.185 3.932 4.120 -0.004 0.000 0.247 142 V C 2.411 178.505 176.094 -0.000 0.000 1.051 142 V CA 1.806 64.141 62.300 0.059 0.000 1.036 142 V CB -0.927 30.959 31.823 0.104 0.000 0.654 142 V HN 0.277 nan 8.190 nan 0.000 0.451 143 A N -0.747 122.053 122.820 -0.035 0.000 1.930 143 A HA -0.252 4.066 4.320 -0.004 0.000 0.217 143 A C 2.186 179.726 177.584 -0.073 0.000 1.175 143 A CA 1.690 53.662 52.037 -0.109 0.000 0.627 143 A CB -0.428 18.501 19.000 -0.118 0.000 0.815 143 A HN 0.633 nan 8.150 nan 0.000 0.443 144 Q N -0.877 118.905 119.800 -0.031 0.000 2.084 144 Q HA -0.195 4.143 4.340 -0.004 0.000 0.202 144 Q C 2.345 178.341 176.000 -0.006 0.000 0.978 144 Q CA 1.661 57.453 55.803 -0.017 0.000 0.844 144 Q CB -0.490 28.246 28.738 -0.003 0.000 0.898 144 Q HN 0.763 nan 8.270 nan 0.000 0.426 145 C N 0.581 119.885 119.300 0.006 0.000 2.453 145 C HA -0.112 4.346 4.460 -0.004 0.000 0.277 145 C C 3.217 178.223 174.990 0.026 0.000 1.262 145 C CA 1.196 60.228 59.018 0.023 0.000 1.718 145 C CB -1.047 26.715 27.740 0.037 0.000 2.031 145 C HN 0.670 nan 8.230 nan 0.000 0.480 146 S N 0.859 116.563 115.700 0.007 0.000 2.419 146 S HA -0.030 4.438 4.470 -0.004 0.000 0.233 146 S C 1.694 176.299 174.600 0.008 0.000 1.016 146 S CA 1.679 59.890 58.200 0.019 0.000 0.974 146 S CB -0.570 62.580 63.200 -0.083 0.000 0.786 146 S HN 0.630 nan 8.310 nan 0.000 0.492 147 G N -0.624 108.161 108.800 -0.025 0.000 3.189 147 G HA2 0.478 4.436 3.960 -0.004 0.000 0.225 147 G HA3 0.478 4.436 3.960 -0.004 0.000 0.225 147 G C 0.956 175.860 174.900 0.006 0.000 1.159 147 G CA -0.018 45.069 45.100 -0.021 0.000 0.763 147 G HN 1.349 nan 8.290 nan 0.000 0.549 148 G N -0.836 107.976 108.800 0.021 0.000 2.194 148 G HA2 -0.068 3.890 3.960 -0.004 0.000 0.236 148 G HA3 -0.068 3.890 3.960 -0.004 0.000 0.236 148 G C 1.350 176.269 174.900 0.032 0.000 0.987 148 G CA 0.942 46.062 45.100 0.034 0.000 0.635 148 G HN 1.054 nan 8.290 nan 0.000 0.520 149 A N 0.653 123.484 122.820 0.018 0.000 1.872 149 A HA 0.510 4.827 4.320 -0.004 0.000 0.214 149 A C 2.839 180.435 177.584 0.019 0.000 1.187 149 A CA 2.705 54.751 52.037 0.015 0.000 0.614 149 A CB -0.953 18.048 19.000 0.002 0.000 0.826 149 A HN 1.751 nan 8.150 nan 0.000 0.442 150 A N 0.038 122.869 122.820 0.020 0.000 1.908 150 A HA 0.092 4.410 4.320 -0.004 0.000 0.218 150 A C 2.484 180.089 177.584 0.035 0.000 1.181 150 A CA 2.261 54.312 52.037 0.024 0.000 0.627 150 A CB -1.042 17.972 19.000 0.025 0.000 0.818 150 A HN 1.112 nan 8.150 nan 0.000 0.445 151 A N -0.601 122.245 122.820 0.044 0.000 1.972 151 A HA -0.059 4.259 4.320 -0.004 0.000 0.219 151 A C 2.150 179.777 177.584 0.071 0.000 1.169 151 A CA 2.261 54.333 52.037 0.057 0.000 0.635 151 A CB -0.971 18.066 19.000 0.061 0.000 0.810 151 A HN 0.840 nan 8.150 nan 0.000 0.446 152 T N -4.164 110.429 114.554 0.066 0.000 3.092 152 T HA 0.293 4.641 4.350 -0.004 0.000 0.258 152 T C 0.274 175.002 174.700 0.047 0.000 1.031 152 T CA 0.321 62.472 62.100 0.084 0.000 0.925 152 T CB 0.025 68.950 68.868 0.095 0.000 1.036 152 T HN 0.110 nan 8.240 nan 0.000 0.544 153 T N 1.550 116.117 114.554 0.023 0.000 2.829 153 T HA 0.690 5.038 4.350 -0.004 0.000 0.280 153 T C 0.512 175.201 174.700 -0.019 0.000 0.999 153 T CA 0.244 62.334 62.100 -0.016 0.000 0.983 153 T CB 1.347 70.206 68.868 -0.015 0.000 0.968 153 T HN 0.740 nan 8.240 nan 0.000 0.446 154 G N 2.320 111.076 108.800 -0.072 0.000 2.416 154 G HA2 -0.015 3.942 3.960 -0.004 0.000 0.203 154 G HA3 -0.015 3.942 3.960 -0.004 0.000 0.203 154 G C -1.363 173.414 174.900 -0.204 0.000 1.227 154 G CA -0.882 44.197 45.100 -0.036 0.000 1.041 154 G HN 0.597 nan 8.290 nan 0.000 0.546 155 F N 0.338 120.182 119.950 -0.176 0.000 2.538 155 F HA 0.543 5.068 4.527 -0.003 0.000 0.325 155 F C 1.409 177.058 175.800 -0.253 0.000 1.066 155 F CA 0.067 57.831 58.000 -0.393 0.000 0.946 155 F CB 1.445 40.049 39.000 -0.660 0.000 1.199 155 F HN 0.750 nan 8.300 nan 0.000 0.473 156 W N -0.100 121.336 121.300 0.226 0.000 2.392 156 W HA -0.085 4.574 4.660 -0.002 0.000 0.279 156 W C 1.017 177.608 176.519 0.120 0.000 1.225 156 W CA 1.101 58.526 57.345 0.134 0.000 1.233 156 W CB -0.759 28.763 29.460 0.104 0.000 1.122 156 W HN 0.401 nan 8.180 nan 0.000 0.561 157 D N -0.273 120.067 120.400 -0.100 0.000 2.388 157 D HA 0.304 4.942 4.640 -0.004 0.000 0.221 157 D C 0.732 177.010 176.300 -0.037 0.000 1.133 157 D CA 0.106 54.116 54.000 0.018 0.000 0.831 157 D CB -0.249 40.581 40.800 0.050 0.000 0.962 157 D HN 0.165 nan 8.370 nan 0.000 0.502 158 G N 0.270 109.052 108.800 -0.030 0.000 3.042 158 G HA2 0.620 4.578 3.960 -0.004 0.000 0.278 158 G HA3 0.620 4.578 3.960 -0.004 0.000 0.278 158 G C -2.876 172.037 174.900 0.023 0.000 1.371 158 G CA -1.430 43.661 45.100 -0.015 0.000 1.009 158 G HN -0.051 nan 8.290 nan 0.000 0.523 159 P HA 0.364 nan 4.420 nan 0.000 0.276 159 P C -2.767 174.555 177.300 0.036 0.000 1.261 159 P CA -1.406 61.711 63.100 0.028 0.000 0.800 159 P CB 0.374 32.085 31.700 0.018 0.000 1.066 160 P HA 0.122 nan 4.420 nan 0.000 0.266 160 P C -0.517 176.799 177.300 0.027 0.000 1.195 160 P CA 0.732 63.854 63.100 0.036 0.000 0.768 160 P CB -0.004 31.719 31.700 0.037 0.000 0.838 161 T N 1.483 116.051 114.554 0.022 0.000 2.881 161 T HA 0.414 4.762 4.350 -0.004 0.000 0.290 161 T C -0.103 174.601 174.700 0.007 0.000 1.000 161 T CA -0.655 61.453 62.100 0.014 0.000 0.978 161 T CB 1.098 69.976 68.868 0.017 0.000 0.997 161 T HN 0.283 nan 8.240 nan 0.000 0.443 162 V N 1.268 121.184 119.914 0.004 0.000 2.834 162 V HA 0.732 4.850 4.120 -0.004 0.000 0.301 162 V C 0.595 176.684 176.094 -0.008 0.000 1.066 162 V CA -0.644 61.657 62.300 0.001 0.000 1.052 162 V CB 1.464 33.289 31.823 0.004 0.000 1.021 162 V HN 0.852 nan 8.190 nan 0.000 0.480 163 S N 2.749 118.441 115.700 -0.012 0.000 2.565 163 S HA 0.505 4.973 4.470 -0.004 0.000 0.274 163 S C 1.389 175.978 174.600 -0.018 0.000 1.309 163 S CA 0.081 58.269 58.200 -0.020 0.000 1.043 163 S CB 0.983 64.170 63.200 -0.023 0.000 0.939 163 S HN 1.428 nan 8.310 nan 0.000 0.504 164 G N 2.952 111.737 108.800 -0.025 0.000 2.432 164 G HA2 0.139 4.097 3.960 -0.004 0.000 0.219 164 G HA3 0.139 4.097 3.960 -0.004 0.000 0.219 164 G C 0.635 175.522 174.900 -0.022 0.000 1.135 164 G CA 0.550 45.635 45.100 -0.025 0.000 0.767 164 G HN 1.102 nan 8.290 nan 0.000 0.550 165 A N 0.210 123.017 122.820 -0.021 0.000 2.445 165 A HA 0.592 4.910 4.320 -0.004 0.000 0.242 165 A C 0.938 178.520 177.584 -0.002 0.000 1.075 165 A CA 0.395 52.424 52.037 -0.013 0.000 0.777 165 A CB 0.405 19.395 19.000 -0.016 0.000 1.013 165 A HN 1.003 nan 8.150 nan 0.000 0.493 166 A N 2.839 125.666 122.820 0.012 0.000 3.063 166 A HA 0.421 4.739 4.320 -0.004 0.000 0.263 166 A C 1.018 178.614 177.584 0.021 0.000 1.736 166 A CA -0.364 51.685 52.037 0.019 0.000 1.408 166 A CB -0.895 18.131 19.000 0.043 0.000 1.108 166 A HN 0.829 nan 8.150 nan 0.000 0.621 167 L N 0.438 121.666 121.223 0.009 0.000 2.191 167 L HA -0.129 4.209 4.340 -0.004 0.000 0.212 167 L C 2.490 179.354 176.870 -0.011 0.000 1.103 167 L CA 1.514 56.356 54.840 0.004 0.000 0.769 167 L CB -0.430 41.624 42.059 -0.007 0.000 0.908 167 L HN 0.651 nan 8.230 nan 0.000 0.438 168 G N -0.879 107.913 108.800 -0.013 0.000 2.441 168 G HA2 -0.115 3.843 3.960 -0.004 0.000 0.212 168 G HA3 -0.115 3.843 3.960 -0.004 0.000 0.212 168 G C 0.964 175.847 174.900 -0.029 0.000 1.164 168 G CA 0.310 45.390 45.100 -0.033 0.000 0.811 168 G HN 0.222 nan 8.290 nan 0.000 0.535 169 D N 0.257 120.652 120.400 -0.008 0.000 2.648 169 D HA 0.098 4.736 4.640 -0.004 0.000 0.261 169 D C 2.824 179.129 176.300 0.008 0.000 1.261 169 D CA 0.820 54.809 54.000 -0.019 0.000 1.011 169 D CB -0.337 40.446 40.800 -0.030 0.000 1.092 169 D HN 0.083 nan 8.370 nan 0.000 0.417 170 S N 0.685 116.415 115.700 0.051 0.000 2.383 170 S HA -0.184 4.284 4.470 -0.004 0.000 0.229 170 S C 1.654 176.310 174.600 0.093 0.000 1.030 170 S CA 1.217 59.480 58.200 0.105 0.000 1.002 170 S CB -0.373 62.927 63.200 0.167 0.000 0.829 170 S HN 0.237 nan 8.310 nan 0.000 0.467 171 N N 1.497 120.248 118.700 0.086 0.000 2.120 171 N HA -0.075 4.663 4.740 -0.004 0.000 0.188 171 N C 1.628 177.260 175.510 0.205 0.000 1.024 171 N CA 1.849 54.984 53.050 0.141 0.000 0.852 171 N CB -0.441 38.110 38.487 0.106 0.000 1.003 171 N HN 0.192 nan 8.380 nan 0.000 0.424 172 S N -0.855 114.888 115.700 0.072 0.000 2.368 172 S HA -0.037 4.431 4.470 -0.004 0.000 0.225 172 S C 1.932 176.573 174.600 0.067 0.000 1.030 172 S CA 1.177 59.393 58.200 0.027 0.000 0.999 172 S CB -1.022 62.151 63.200 -0.046 0.000 0.844 172 S HN 0.647 nan 8.310 nan 0.000 0.459 173 G N 1.927 110.757 108.800 0.051 0.000 2.446 173 G HA2 -0.202 3.756 3.960 -0.004 0.000 0.217 173 G HA3 -0.202 3.756 3.960 -0.004 0.000 0.217 173 G C 1.352 176.292 174.900 0.067 0.000 1.168 173 G CA 0.983 46.107 45.100 0.041 0.000 0.771 173 G HN 0.308 nan 8.290 nan 0.000 0.551 174 M N 0.124 119.783 119.600 0.097 0.000 2.117 174 M HA -0.000 4.478 4.480 -0.004 0.000 0.262 174 M C 2.193 178.520 176.300 0.044 0.000 1.065 174 M CA 1.187 56.536 55.300 0.082 0.000 1.114 174 M CB -1.352 31.294 32.600 0.077 0.000 1.361 174 M HN 0.317 nan 8.290 nan 0.000 0.408 175 H N -0.260 118.822 119.070 0.020 0.000 2.387 175 H HA -0.098 4.456 4.556 -0.004 0.000 0.299 175 H C 1.863 177.188 175.328 -0.006 0.000 1.090 175 H CA 1.388 57.440 56.048 0.007 0.000 1.332 175 H CB -0.184 29.576 29.762 -0.004 0.000 1.386 175 H HN 0.151 nan 8.280 nan 0.000 0.516 176 L N -0.116 121.171 121.223 0.106 0.000 2.141 176 L HA -0.118 4.220 4.340 -0.004 0.000 0.209 176 L C 2.255 179.133 176.870 0.013 0.000 1.094 176 L CA 1.393 56.255 54.840 0.037 0.000 0.763 176 L CB -0.435 41.628 42.059 0.006 0.000 0.908 176 L HN 0.316 nan 8.230 nan 0.000 0.437 177 M N -1.281 118.329 119.600 0.017 0.000 2.159 177 M HA -0.222 4.256 4.480 -0.004 0.000 0.263 177 M C 2.141 178.431 176.300 -0.017 0.000 1.063 177 M CA 1.776 57.076 55.300 -0.001 0.000 1.110 177 M CB -0.122 32.488 32.600 0.017 0.000 1.374 177 M HN 0.295 nan 8.290 nan 0.000 0.411 178 I N -0.319 120.241 120.570 -0.017 0.000 2.163 178 I HA -0.250 3.917 4.170 -0.004 0.000 0.243 178 I C 2.498 178.605 176.117 -0.016 0.000 1.085 178 I CA 1.554 62.837 61.300 -0.028 0.000 1.347 178 I CB -1.178 36.798 38.000 -0.041 0.000 1.044 178 I HN 0.445 nan 8.210 nan 0.000 0.408 179 G N 1.082 109.880 108.800 -0.003 0.000 2.440 179 G HA2 -0.221 3.737 3.960 -0.004 0.000 0.218 179 G HA3 -0.221 3.737 3.960 -0.004 0.000 0.218 179 G C 1.701 176.587 174.900 -0.023 0.000 1.154 179 G CA 0.752 45.846 45.100 -0.010 0.000 0.767 179 G HN 0.324 nan 8.290 nan 0.000 0.552 180 I N 0.304 120.859 120.570 -0.026 0.000 2.179 180 I HA -0.119 4.049 4.170 -0.004 0.000 0.242 180 I C 2.700 178.796 176.117 -0.035 0.000 1.088 180 I CA 0.689 61.969 61.300 -0.033 0.000 1.357 180 I CB -0.166 37.815 38.000 -0.032 0.000 1.051 180 I HN 0.122 nan 8.210 nan 0.000 0.409 181 L N 0.306 121.508 121.223 -0.035 0.000 2.083 181 L HA -0.184 4.154 4.340 -0.004 0.000 0.209 181 L C 2.793 179.649 176.870 -0.023 0.000 1.083 181 L CA 1.195 56.014 54.840 -0.035 0.000 0.752 181 L CB -0.714 41.319 42.059 -0.043 0.000 0.899 181 L HN 0.243 nan 8.230 nan 0.000 0.433 182 A N 0.019 122.828 122.820 -0.019 0.000 1.930 182 A HA -0.115 4.203 4.320 -0.004 0.000 0.217 182 A C 2.499 180.077 177.584 -0.010 0.000 1.175 182 A CA 1.587 53.619 52.037 -0.009 0.000 0.627 182 A CB -0.546 18.450 19.000 -0.007 0.000 0.815 182 A HN 0.391 nan 8.150 nan 0.000 0.443 183 A N -0.493 122.314 122.820 -0.021 0.000 1.968 183 A HA 0.096 4.414 4.320 -0.004 0.000 0.217 183 A C 2.097 179.657 177.584 -0.040 0.000 1.169 183 A CA 1.141 53.164 52.037 -0.023 0.000 0.638 183 A CB -0.465 18.518 19.000 -0.028 0.000 0.812 183 A HN 0.457 nan 8.150 nan 0.000 0.446 184 L N -0.979 120.210 121.223 -0.057 0.000 2.083 184 L HA -0.181 4.157 4.340 -0.004 0.000 0.209 184 L C 2.616 179.411 176.870 -0.125 0.000 1.083 184 L CA 1.730 56.500 54.840 -0.116 0.000 0.752 184 L CB -0.306 41.696 42.059 -0.096 0.000 0.899 184 L HN 0.439 nan 8.230 nan 0.000 0.433 185 E N 0.076 120.273 120.200 -0.004 0.000 2.106 185 E HA -0.202 4.146 4.350 -0.004 0.000 0.192 185 E C 2.262 178.903 176.600 0.067 0.000 0.984 185 E CA 1.238 57.692 56.400 0.089 0.000 0.806 185 E CB -0.029 29.712 29.700 0.069 0.000 0.750 185 E HN 0.310 nan 8.360 nan 0.000 0.458 186 M N -0.462 119.152 119.600 0.022 0.000 2.159 186 M HA -0.115 4.363 4.480 -0.004 0.000 0.263 186 M C 2.431 178.741 176.300 0.017 0.000 1.063 186 M CA 1.363 56.677 55.300 0.024 0.000 1.110 186 M CB -0.169 32.442 32.600 0.017 0.000 1.374 186 M HN 0.024 nan 8.290 nan 0.000 0.411 187 R N -0.464 120.017 120.500 -0.032 0.000 2.148 187 R HA -0.149 4.189 4.340 -0.004 0.000 0.227 187 R C 1.635 177.907 176.300 -0.046 0.000 1.103 187 R CA 1.452 57.516 56.100 -0.059 0.000 0.983 187 R CB -0.211 30.016 30.300 -0.122 0.000 0.874 187 R HN 0.487 nan 8.270 nan 0.000 0.451 188 H N -0.526 118.548 119.070 0.006 0.000 2.491 188 H HA -0.032 4.522 4.556 -0.004 0.000 0.290 188 H C 1.518 176.848 175.328 0.004 0.000 1.050 188 H CA 1.452 57.501 56.048 0.002 0.000 1.309 188 H CB 0.411 30.171 29.762 -0.004 0.000 1.392 188 H HN 0.224 nan 8.280 nan 0.000 0.554 189 K N -0.665 119.807 120.400 0.120 0.000 2.172 189 K HA 0.019 4.337 4.320 -0.004 0.000 0.203 189 K C 2.118 178.747 176.600 0.049 0.000 1.040 189 K CA 1.397 57.727 56.287 0.071 0.000 0.974 189 K CB 0.019 32.552 32.500 0.055 0.000 0.857 189 K HN 0.219 nan 8.250 nan 0.000 0.464 190 T N -1.665 112.913 114.554 0.041 0.000 3.067 190 T HA 0.124 4.472 4.350 -0.004 0.000 0.261 190 T C 1.560 176.277 174.700 0.027 0.000 1.110 190 T CA 0.665 62.785 62.100 0.032 0.000 1.113 190 T CB -0.003 68.885 68.868 0.034 0.000 0.917 190 T HN 0.422 nan 8.240 nan 0.000 0.499 191 G N 1.694 110.510 108.800 0.026 0.000 2.166 191 G HA2 -0.260 3.698 3.960 -0.004 0.000 0.260 191 G HA3 -0.260 3.698 3.960 -0.004 0.000 0.260 191 G C 0.100 175.006 174.900 0.010 0.000 0.986 191 G CA 0.215 45.325 45.100 0.016 0.000 0.683 191 G HN 0.699 nan 8.290 nan 0.000 0.527 192 R N -0.361 120.149 120.500 0.018 0.000 2.750 192 R HA 0.587 4.925 4.340 -0.004 0.000 0.281 192 R C 0.597 176.932 176.300 0.058 0.000 0.972 192 R CA -0.294 55.827 56.100 0.034 0.000 0.912 192 R CB 1.659 31.985 30.300 0.042 0.000 1.187 192 R HN 0.265 nan 8.270 nan 0.000 0.464 193 G N 0.757 109.616 108.800 0.098 0.000 2.599 193 G HA2 0.285 4.243 3.960 -0.004 0.000 0.264 193 G HA3 0.285 4.243 3.960 -0.004 0.000 0.264 193 G C -0.512 174.541 174.900 0.256 0.000 1.200 193 G CA -0.248 44.946 45.100 0.158 0.000 0.896 193 G HN 0.380 nan 8.290 nan 0.000 0.536 194 Q N -0.944 118.969 119.800 0.188 0.000 2.528 194 Q HA 0.364 4.702 4.340 -0.004 0.000 0.289 194 Q C -0.912 174.939 176.000 -0.248 0.000 1.091 194 Q CA -0.936 54.932 55.803 0.109 0.000 0.797 194 Q CB 2.717 31.470 28.738 0.026 0.000 1.466 194 Q HN 0.509 nan 8.270 nan 0.000 0.436 195 K N 1.063 121.107 120.400 -0.593 0.000 2.201 195 K HA 0.475 4.792 4.320 -0.004 0.000 0.278 195 K C -1.220 175.161 176.600 -0.365 0.000 1.027 195 K CA -0.270 55.532 56.287 -0.808 0.000 0.909 195 K CB 0.867 32.620 32.500 -1.245 0.000 1.062 195 K HN 0.328 nan 8.250 nan 0.000 0.465 196 V N 1.959 121.715 119.914 -0.264 0.000 2.735 196 V HA 0.831 4.949 4.120 -0.004 0.000 0.310 196 V C -0.777 175.238 176.094 -0.131 0.000 1.061 196 V CA -1.078 61.131 62.300 -0.151 0.000 0.913 196 V CB 1.522 33.288 31.823 -0.096 0.000 1.005 196 V HN 0.911 nan 8.190 nan 0.000 0.428 197 A N 2.864 125.628 122.820 -0.094 0.000 2.486 197 A HA 0.907 5.224 4.320 -0.004 0.000 0.300 197 A C -1.398 176.157 177.584 -0.047 0.000 1.048 197 A CA -0.595 51.399 52.037 -0.073 0.000 0.696 197 A CB 2.151 21.106 19.000 -0.075 0.000 1.278 197 A HN 0.761 nan 8.150 nan 0.000 0.405 198 V N 1.329 121.217 119.914 -0.044 0.000 2.540 198 V HA 0.712 4.830 4.120 -0.004 0.000 0.302 198 V C 0.466 176.521 176.094 -0.064 0.000 1.035 198 V CA -0.258 62.016 62.300 -0.043 0.000 0.873 198 V CB 1.586 33.396 31.823 -0.021 0.000 0.992 198 V HN 1.381 nan 8.190 nan 0.000 0.428 199 A N 4.693 127.468 122.820 -0.075 0.000 2.306 199 A HA 0.649 4.967 4.320 -0.004 0.000 0.314 199 A C 0.942 178.435 177.584 -0.152 0.000 1.164 199 A CA -0.512 51.464 52.037 -0.102 0.000 0.822 199 A CB 0.810 19.764 19.000 -0.077 0.000 1.130 199 A HN 0.901 nan 8.150 nan 0.000 0.496 200 M N 0.601 120.093 119.600 -0.181 0.000 2.149 200 M HA -0.211 4.267 4.480 -0.004 0.000 0.261 200 M C 2.247 178.411 176.300 -0.226 0.000 1.064 200 M CA 2.026 57.211 55.300 -0.192 0.000 1.102 200 M CB -0.266 32.224 32.600 -0.182 0.000 1.369 200 M HN 0.986 nan 8.290 nan 0.000 0.408 201 Q N 0.679 120.292 119.800 -0.310 0.000 2.135 201 Q HA -0.232 4.106 4.340 -0.004 0.000 0.204 201 Q C 1.022 176.928 176.000 -0.157 0.000 0.981 201 Q CA 1.872 57.507 55.803 -0.280 0.000 0.856 201 Q CB 0.057 28.553 28.738 -0.403 0.000 0.902 201 Q HN 0.464 nan 8.270 nan 0.000 0.425 202 D N -0.143 120.172 120.400 -0.142 0.000 2.162 202 D HA -0.026 4.612 4.640 -0.004 0.000 0.203 202 D C 1.663 177.845 176.300 -0.197 0.000 0.967 202 D CA 1.160 55.093 54.000 -0.112 0.000 0.840 202 D CB -0.222 40.531 40.800 -0.078 0.000 0.972 202 D HN 0.382 nan 8.370 nan 0.000 0.482 203 A N 0.585 123.223 122.820 -0.304 0.000 1.902 203 A HA -0.121 4.197 4.320 -0.004 0.000 0.217 203 A C 2.432 179.820 177.584 -0.327 0.000 1.181 203 A CA 1.130 52.823 52.037 -0.573 0.000 0.623 203 A CB -0.738 17.940 19.000 -0.536 0.000 0.818 203 A HN 0.130 nan 8.150 nan 0.000 0.443 204 V N 0.012 119.815 119.914 -0.185 0.000 2.295 204 V HA -0.246 3.871 4.120 -0.004 0.000 0.246 204 V C 2.497 178.553 176.094 -0.064 0.000 1.049 204 V CA 1.838 64.079 62.300 -0.098 0.000 1.024 204 V CB -0.739 31.034 31.823 -0.084 0.000 0.648 204 V HN 0.595 nan 8.190 nan 0.000 0.447 205 L N 0.354 121.537 121.223 -0.066 0.000 2.079 205 L HA -0.260 4.078 4.340 -0.004 0.000 0.210 205 L C 2.505 179.367 176.870 -0.013 0.000 1.081 205 L CA 2.115 56.939 54.840 -0.026 0.000 0.752 205 L CB -0.613 41.437 42.059 -0.014 0.000 0.896 205 L HN 0.556 nan 8.230 nan 0.000 0.433 206 N N 0.148 118.830 118.700 -0.030 0.000 2.104 206 N HA -0.208 4.530 4.740 -0.004 0.000 0.190 206 N C 1.841 177.381 175.510 0.050 0.000 1.024 206 N CA 1.051 54.114 53.050 0.022 0.000 0.853 206 N CB 0.037 38.554 38.487 0.050 0.000 1.008 206 N HN 0.357 nan 8.380 nan 0.000 0.424 207 L N 0.560 121.807 121.223 0.040 0.000 2.395 207 L HA 0.013 4.350 4.340 -0.004 0.000 0.218 207 L C 1.396 178.282 176.870 0.027 0.000 1.130 207 L CA 0.300 55.167 54.840 0.046 0.000 0.826 207 L CB 0.217 42.304 42.059 0.047 0.000 0.941 207 L HN 0.041 nan 8.230 nan 0.000 0.451 208 V N -0.439 119.487 119.914 0.020 0.000 3.421 208 V HA 0.034 4.152 4.120 -0.004 0.000 0.316 208 V C 2.171 178.284 176.094 0.032 0.000 1.347 208 V CA 0.200 62.515 62.300 0.025 0.000 1.183 208 V CB -0.148 31.687 31.823 0.020 0.000 1.092 208 V HN 0.361 nan 8.190 nan 0.000 0.433 209 R N 1.586 122.104 120.500 0.031 0.000 2.119 209 R HA -0.219 4.119 4.340 -0.004 0.000 0.246 209 R C 2.222 178.544 176.300 0.037 0.000 1.146 209 R CA 2.486 58.605 56.100 0.032 0.000 0.962 209 R CB -0.326 29.992 30.300 0.031 0.000 0.863 209 R HN 0.710 nan 8.270 nan 0.000 0.442 210 I N -0.969 119.626 120.570 0.040 0.000 2.454 210 I HA -0.190 3.978 4.170 -0.004 0.000 0.254 210 I C 1.425 177.586 176.117 0.072 0.000 1.156 210 I CA 1.301 62.631 61.300 0.051 0.000 1.433 210 I CB -0.211 37.819 38.000 0.050 0.000 1.082 210 I HN -0.062 nan 8.210 nan 0.000 0.432 211 K N 1.041 121.484 120.400 0.073 0.000 2.243 211 K HA 0.084 4.402 4.320 -0.004 0.000 0.201 211 K C 2.050 178.691 176.600 0.068 0.000 1.051 211 K CA 0.878 57.220 56.287 0.091 0.000 0.970 211 K CB -0.456 32.098 32.500 0.091 0.000 0.755 211 K HN 0.323 nan 8.250 nan 0.000 0.465 212 L N 1.813 123.066 121.223 0.050 0.000 2.156 212 L HA -0.023 4.315 4.340 -0.004 0.000 0.208 212 L C 2.511 179.399 176.870 0.030 0.000 1.095 212 L CA 1.385 56.248 54.840 0.037 0.000 0.770 212 L CB -0.320 41.758 42.059 0.031 0.000 0.914 212 L HN 0.053 nan 8.230 nan 0.000 0.439 213 R N -0.409 120.111 120.500 0.033 0.000 2.080 213 R HA -0.194 4.144 4.340 -0.004 0.000 0.236 213 R C 1.707 178.021 176.300 0.024 0.000 1.137 213 R CA 2.118 58.234 56.100 0.026 0.000 0.943 213 R CB -0.415 29.904 30.300 0.032 0.000 0.846 213 R HN 0.371 nan 8.270 nan 0.000 0.431 214 D N 0.047 120.474 120.400 0.045 0.000 2.219 214 D HA -0.154 4.484 4.640 -0.004 0.000 0.205 214 D C 1.867 178.161 176.300 -0.010 0.000 0.970 214 D CA 0.943 54.959 54.000 0.027 0.000 0.851 214 D CB -0.157 40.699 40.800 0.093 0.000 0.943 214 D HN 0.253 nan 8.370 nan 0.000 0.488 215 Q N 0.759 120.567 119.800 0.014 0.000 2.119 215 Q HA -0.105 4.233 4.340 -0.004 0.000 0.201 215 Q C 1.908 177.905 176.000 -0.005 0.000 0.972 215 Q CA 1.437 57.246 55.803 0.009 0.000 0.847 215 Q CB -0.104 28.649 28.738 0.025 0.000 0.903 215 Q HN 0.313 nan 8.270 nan 0.000 0.433 216 Q N -0.602 119.195 119.800 -0.005 0.000 2.079 216 Q HA -0.081 4.257 4.340 -0.004 0.000 0.200 216 Q C 2.194 178.177 176.000 -0.028 0.000 0.974 216 Q CA 1.262 57.058 55.803 -0.012 0.000 0.840 216 Q CB -0.046 28.688 28.738 -0.006 0.000 0.898 216 Q HN 0.310 nan 8.270 nan 0.000 0.430 217 R N 0.207 120.685 120.500 -0.038 0.000 2.083 217 R HA -0.178 4.160 4.340 -0.004 0.000 0.237 217 R C 2.274 178.518 176.300 -0.093 0.000 1.137 217 R CA 1.205 57.266 56.100 -0.064 0.000 0.951 217 R CB -0.463 29.794 30.300 -0.072 0.000 0.851 217 R HN 0.165 nan 8.270 nan 0.000 0.434 218 L N 1.471 122.634 121.223 -0.101 0.000 2.046 218 L HA -0.162 4.176 4.340 -0.004 0.000 0.208 218 L C 1.878 178.716 176.870 -0.054 0.000 1.077 218 L CA 1.840 56.617 54.840 -0.105 0.000 0.747 218 L CB -0.413 41.607 42.059 -0.064 0.000 0.896 218 L HN 0.112 nan 8.230 nan 0.000 0.432 219 E N -0.967 119.214 120.200 -0.033 0.000 2.110 219 E HA -0.206 4.142 4.350 -0.004 0.000 0.193 219 E C 2.301 178.886 176.600 -0.025 0.000 0.988 219 E CA 1.249 57.638 56.400 -0.018 0.000 0.804 219 E CB 0.019 29.712 29.700 -0.011 0.000 0.745 219 E HN 0.435 nan 8.360 nan 0.000 0.458 220 R N -0.991 119.488 120.500 -0.035 0.000 2.127 220 R HA -0.009 4.329 4.340 -0.004 0.000 0.217 220 R C 2.180 178.454 176.300 -0.043 0.000 1.074 220 R CA 1.653 57.733 56.100 -0.035 0.000 0.991 220 R CB 0.178 30.457 30.300 -0.035 0.000 0.895 220 R HN 0.227 nan 8.270 nan 0.000 0.450 221 T N -4.971 109.546 114.554 -0.062 0.000 2.959 221 T HA 0.215 4.563 4.350 -0.004 0.000 0.254 221 T C 1.374 176.024 174.700 -0.084 0.000 1.003 221 T CA 0.469 62.524 62.100 -0.075 0.000 0.950 221 T CB 1.127 69.938 68.868 -0.096 0.000 1.090 221 T HN 0.287 nan 8.240 nan 0.000 0.503 222 G N 1.436 110.186 108.800 -0.082 0.000 2.168 222 G HA2 -0.214 3.744 3.960 -0.004 0.000 0.263 222 G HA3 -0.214 3.744 3.960 -0.004 0.000 0.263 222 G C -0.073 174.751 174.900 -0.125 0.000 0.977 222 G CA 0.541 45.605 45.100 -0.059 0.000 0.659 222 G HN 0.881 nan 8.290 nan 0.000 0.533 223 I N -0.681 119.712 120.570 -0.295 0.000 2.918 223 I HA 0.593 4.761 4.170 -0.004 0.000 0.301 223 I C -1.111 174.531 176.117 -0.792 0.000 1.312 223 I CA -1.383 59.532 61.300 -0.641 0.000 1.007 223 I CB 1.707 39.488 38.000 -0.364 0.000 1.281 223 I HN -0.045 nan 8.210 nan 0.000 0.440 224 L N 7.183 127.586 121.223 -1.368 0.000 2.384 224 L HA 0.487 4.825 4.340 -0.004 0.000 0.261 224 L C 0.962 177.588 176.870 -0.406 0.000 1.024 224 L CA -0.345 54.040 54.840 -0.758 0.000 0.899 224 L CB 1.502 43.022 42.059 -0.897 0.000 1.243 224 L HN 0.784 nan 8.230 nan 0.000 0.449 225 A N 1.875 124.576 122.820 -0.198 0.000 2.070 225 A HA -0.134 4.184 4.320 -0.004 0.000 0.220 225 A C 2.030 179.617 177.584 0.005 0.000 1.159 225 A CA 1.422 53.405 52.037 -0.089 0.000 0.656 225 A CB -0.141 18.813 19.000 -0.077 0.000 0.800 225 A HN 0.795 nan 8.150 nan 0.000 0.453 226 E N -1.210 119.057 120.200 0.113 0.000 2.435 226 E HA -0.057 4.290 4.350 -0.004 0.000 0.195 226 E C -0.477 176.256 176.600 0.222 0.000 1.029 226 E CA -0.129 56.351 56.400 0.134 0.000 0.865 226 E CB -0.372 29.476 29.700 0.246 0.000 0.833 226 E HN 0.520 nan 8.360 nan 0.000 0.510 227 Y N 1.577 121.943 120.300 0.110 0.000 2.326 227 Y HA 0.164 4.712 4.550 -0.003 0.000 0.333 227 Y C -1.248 174.726 175.900 0.124 0.000 1.240 227 Y CA -2.133 56.085 58.100 0.197 0.000 1.365 227 Y CB 0.537 39.227 38.460 0.383 0.000 1.289 227 Y HN -0.112 nan 8.280 nan 0.000 0.548 228 P HA -0.198 nan 4.420 nan 0.000 0.217 228 P C 0.864 178.132 177.300 -0.053 0.000 1.148 228 P CA 1.607 64.700 63.100 -0.012 0.000 0.828 228 P CB 0.308 31.946 31.700 -0.104 0.000 0.783 229 Q N -0.856 118.910 119.800 -0.056 0.000 2.291 229 Q HA -0.014 4.324 4.340 -0.004 0.000 0.205 229 Q C 2.078 178.074 176.000 -0.008 0.000 0.970 229 Q CA 1.556 57.235 55.803 -0.207 0.000 0.876 229 Q CB -0.931 27.492 28.738 -0.524 0.000 0.935 229 Q HN 0.217 nan 8.270 nan 0.000 0.455 230 A N 0.049 123.009 122.820 0.234 0.000 2.169 230 A HA -0.029 4.289 4.320 -0.004 0.000 0.212 230 A C 0.950 178.546 177.584 0.020 0.000 1.153 230 A CA -0.110 52.045 52.037 0.197 0.000 0.756 230 A CB -0.134 18.980 19.000 0.191 0.000 0.813 230 A HN 0.348 nan 8.150 nan 0.000 0.471 231 Q N 0.989 120.770 119.800 -0.032 0.000 2.352 231 Q HA 0.245 4.582 4.340 -0.004 0.000 0.260 231 Q C -2.447 173.508 176.000 -0.075 0.000 0.976 231 Q CA -1.917 53.828 55.803 -0.097 0.000 0.881 231 Q CB 0.384 29.013 28.738 -0.181 0.000 1.235 231 Q HN 0.076 nan 8.270 nan 0.000 0.419 232 P HA -0.122 nan 4.420 nan 0.000 0.255 232 P C -1.221 176.045 177.300 -0.058 0.000 1.161 232 P CA 0.645 63.702 63.100 -0.072 0.000 0.768 232 P CB -0.263 31.394 31.700 -0.071 0.000 0.746 233 N N 1.658 120.286 118.700 -0.120 0.000 2.777 233 N HA -0.273 4.465 4.740 -0.004 0.000 0.290 233 N C -0.150 175.275 175.510 -0.143 0.000 1.040 233 N CA 0.671 53.580 53.050 -0.234 0.000 0.819 233 N CB -1.752 36.669 38.487 -0.109 0.000 0.952 233 N HN 0.394 nan 8.380 nan 0.000 0.584 234 F N -0.094 119.644 119.950 -0.354 0.000 2.537 234 F HA 0.519 5.044 4.527 -0.004 0.000 0.277 234 F C 0.943 176.632 175.800 -0.185 0.000 1.013 234 F CA 0.478 58.374 58.000 -0.173 0.000 1.332 234 F CB -0.148 38.739 39.000 -0.189 0.000 1.108 234 F HN 0.365 nan 8.300 nan 0.000 0.679 235 A N 0.674 123.076 122.820 -0.696 0.000 2.304 235 A HA 0.574 4.892 4.320 -0.004 0.000 0.301 235 A C -1.542 175.645 177.584 -0.662 0.000 1.132 235 A CA -0.136 51.468 52.037 -0.721 0.000 0.819 235 A CB -0.111 18.250 19.000 -1.064 0.000 1.094 235 A HN 0.269 nan 8.150 nan 0.000 0.492 236 F N 0.291 120.198 119.950 -0.073 0.000 2.576 236 F HA 0.344 4.868 4.527 -0.003 0.000 0.313 236 F C 0.824 176.670 175.800 0.076 0.000 1.078 236 F CA -0.602 57.395 58.000 -0.004 0.000 0.921 236 F CB 1.978 40.977 39.000 -0.002 0.000 1.232 236 F HN 0.746 nan 8.300 nan 0.000 0.459 237 D N 0.811 121.333 120.400 0.204 0.000 2.074 237 D HA 0.008 4.646 4.640 -0.004 0.000 0.221 237 D C 1.376 177.765 176.300 0.149 0.000 0.972 237 D CA 1.353 55.444 54.000 0.152 0.000 0.901 237 D CB 0.228 41.081 40.800 0.088 0.000 1.047 237 D HN 0.467 nan 8.370 nan 0.000 0.453 238 R N -1.292 119.274 120.500 0.112 0.000 2.871 238 R HA 0.144 4.482 4.340 -0.004 0.000 0.176 238 R C -0.473 175.864 176.300 0.062 0.000 0.830 238 R CA -0.175 55.971 56.100 0.078 0.000 1.160 238 R CB 0.571 30.905 30.300 0.058 0.000 1.614 238 R HN 0.175 nan 8.270 nan 0.000 0.596 239 D N 0.232 120.672 120.400 0.066 0.000 2.255 239 D HA 0.175 4.813 4.640 -0.004 0.000 0.249 239 D C 0.473 176.824 176.300 0.084 0.000 1.078 239 D CA 0.123 54.156 54.000 0.055 0.000 0.896 239 D CB 1.321 42.149 40.800 0.047 0.000 1.194 239 D HN 0.208 nan 8.370 nan 0.000 0.429 240 G N 1.739 110.572 108.800 0.055 0.000 3.157 240 G HA2 -0.074 3.884 3.960 -0.004 0.000 0.232 240 G HA3 -0.074 3.884 3.960 -0.004 0.000 0.232 240 G C 0.165 175.202 174.900 0.228 0.000 0.989 240 G CA 0.180 45.315 45.100 0.057 0.000 1.826 240 G HN 0.272 nan 8.290 nan 0.000 0.580 241 N N -0.913 117.969 118.700 0.302 0.000 2.509 241 N HA 0.497 5.235 4.740 -0.004 0.000 0.280 241 N C -2.727 172.889 175.510 0.176 0.000 1.306 241 N CA -1.615 51.621 53.050 0.310 0.000 0.782 241 N CB 2.032 40.601 38.487 0.137 0.000 1.493 241 N HN -0.212 nan 8.380 nan 0.000 0.498 242 P HA 0.034 nan 4.420 nan 0.000 0.267 242 P C -0.666 176.476 177.300 -0.264 0.000 1.201 242 P CA 0.411 63.297 63.100 -0.357 0.000 0.775 242 P CB 0.549 32.103 31.700 -0.242 0.000 0.854 243 L N 1.479 122.489 121.223 -0.356 0.000 2.322 243 L HA 0.668 5.005 4.340 -0.004 0.000 0.269 243 L C 0.373 177.098 176.870 -0.242 0.000 1.012 243 L CA -0.131 54.553 54.840 -0.260 0.000 0.815 243 L CB 1.738 43.616 42.059 -0.301 0.000 1.295 243 L HN 0.533 nan 8.230 nan 0.000 0.438 244 S N -0.068 115.503 115.700 -0.216 0.000 2.611 244 S HA 0.368 4.836 4.470 -0.004 0.000 0.268 244 S C -0.153 174.325 174.600 -0.203 0.000 1.156 244 S CA -0.695 57.409 58.200 -0.160 0.000 0.817 244 S CB 0.553 63.711 63.200 -0.070 0.000 1.122 244 S HN 0.379 nan 8.310 nan 0.000 0.466 245 F N 1.433 121.342 119.950 -0.067 0.000 2.802 245 F HA 0.171 4.696 4.527 -0.004 0.000 0.300 245 F C 0.525 176.296 175.800 -0.049 0.000 1.168 245 F CA 0.169 58.132 58.000 -0.062 0.000 1.433 245 F CB -0.079 38.876 39.000 -0.075 0.000 1.115 245 F HN 0.497 nan 8.300 nan 0.000 0.582 246 D N 0.540 120.984 120.400 0.073 0.000 2.458 246 D HA -0.049 4.589 4.640 -0.004 0.000 0.243 246 D C 0.813 177.116 176.300 0.005 0.000 1.146 246 D CA 0.443 54.462 54.000 0.032 0.000 0.877 246 D CB 0.301 41.106 40.800 0.008 0.000 1.176 246 D HN 0.245 nan 8.370 nan 0.000 0.461 247 N N -0.039 118.669 118.700 0.013 0.000 2.936 247 N HA -0.191 4.547 4.740 -0.004 0.000 0.236 247 N C -0.569 174.939 175.510 -0.005 0.000 0.930 247 N CA 0.289 53.340 53.050 0.002 0.000 0.966 247 N CB -0.552 37.930 38.487 -0.009 0.000 1.090 247 N HN 0.457 nan 8.380 nan 0.000 0.592 248 I N 1.409 121.976 120.570 -0.005 0.000 2.297 248 I HA 0.116 4.284 4.170 -0.004 0.000 0.291 248 I C 1.396 177.556 176.117 0.071 0.000 1.033 248 I CA 0.102 61.397 61.300 -0.008 0.000 1.253 248 I CB 1.071 38.977 38.000 -0.156 0.000 1.396 248 I HN 0.167 nan 8.210 nan 0.000 0.476 249 T N -0.115 114.468 114.554 0.049 0.000 3.023 249 T HA 0.113 4.461 4.350 -0.004 0.000 0.253 249 T C 0.587 175.316 174.700 0.048 0.000 1.038 249 T CA -0.273 61.857 62.100 0.050 0.000 0.962 249 T CB 0.402 69.290 68.868 0.033 0.000 1.018 249 T HN 0.411 nan 8.240 nan 0.000 0.521 250 S N 0.800 116.531 115.700 0.052 0.000 2.536 250 S HA 0.578 5.046 4.470 -0.004 0.000 0.287 250 S C -0.377 174.265 174.600 0.069 0.000 1.101 250 S CA -0.628 57.605 58.200 0.054 0.000 0.950 250 S CB 1.606 64.835 63.200 0.049 0.000 1.056 250 S HN 0.212 nan 8.310 nan 0.000 0.481 251 V N 6.661 126.619 119.914 0.074 0.000 2.539 251 V HA 0.150 4.268 4.120 -0.004 0.000 0.300 251 V C -1.552 174.627 176.094 0.141 0.000 1.019 251 V CA -0.386 61.973 62.300 0.099 0.000 1.160 251 V CB -0.494 31.400 31.823 0.118 0.000 0.901 251 V HN 0.729 nan 8.190 nan 0.000 0.481 252 P HA 0.375 nan 4.420 nan 0.000 0.281 252 P C -0.579 176.901 177.300 0.301 0.000 1.281 252 P CA -0.967 62.250 63.100 0.194 0.000 0.811 252 P CB 0.988 32.756 31.700 0.113 0.000 1.154 253 R N -0.529 120.122 120.500 0.252 0.000 2.389 253 R HA 0.401 4.739 4.340 -0.004 0.000 0.295 253 R C 1.237 177.739 176.300 0.337 0.000 1.075 253 R CA 0.079 56.310 56.100 0.219 0.000 1.005 253 R CB 0.140 30.524 30.300 0.140 0.000 0.987 253 R HN 0.653 nan 8.270 nan 0.000 0.452 254 G N 1.482 110.404 108.800 0.203 0.000 3.575 254 G HA2 0.296 4.254 3.960 -0.004 0.000 0.273 254 G HA3 0.296 4.254 3.960 -0.004 0.000 0.273 254 G C 0.836 175.861 174.900 0.207 0.000 1.053 254 G CA 0.236 45.485 45.100 0.249 0.000 0.803 254 G HN 0.925 nan 8.290 nan 0.000 0.528 255 G N 1.537 110.148 108.800 -0.316 0.000 2.629 255 G HA2 -0.378 3.580 3.960 -0.004 0.000 0.313 255 G HA3 -0.378 3.580 3.960 -0.004 0.000 0.313 255 G C 0.749 175.146 174.900 -0.838 0.000 1.217 255 G CA 0.476 44.746 45.100 -1.383 0.000 0.994 255 G HN 0.382 nan 8.290 nan 0.000 0.549 256 N N 2.410 120.510 118.700 -1.001 0.000 2.321 256 N HA 0.496 5.234 4.740 -0.004 0.000 0.242 256 N C 0.839 176.109 175.510 -0.401 0.000 1.141 256 N CA 0.712 53.266 53.050 -0.826 0.000 0.864 256 N CB 0.386 38.219 38.487 -1.089 0.000 1.100 256 N HN 0.915 nan 8.380 nan 0.000 0.510 257 A N -0.321 122.506 122.820 0.013 0.000 2.507 257 A HA 0.379 4.697 4.320 -0.004 0.000 0.235 257 A C 1.660 179.329 177.584 0.141 0.000 1.070 257 A CA 0.411 52.601 52.037 0.255 0.000 0.768 257 A CB 0.034 19.120 19.000 0.144 0.000 1.011 257 A HN 0.300 nan 8.150 nan 0.000 0.502 258 G N 0.198 109.128 108.800 0.216 0.000 2.442 258 G HA2 0.228 4.186 3.960 -0.004 0.000 0.219 258 G HA3 0.228 4.186 3.960 -0.004 0.000 0.219 258 G C 1.438 176.377 174.900 0.066 0.000 1.141 258 G CA 1.188 46.410 45.100 0.204 0.000 0.763 258 G HN 2.391 nan 8.290 nan 0.000 0.554 259 G N -1.658 107.153 108.800 0.018 0.000 2.205 259 G HA2 0.090 4.048 3.960 -0.004 0.000 0.261 259 G HA3 0.090 4.048 3.960 -0.004 0.000 0.261 259 G C 0.709 175.643 174.900 0.056 0.000 0.980 259 G CA 0.967 46.063 45.100 -0.007 0.000 0.632 259 G HN 1.517 nan 8.290 nan 0.000 0.533 260 G N -1.585 107.267 108.800 0.086 0.000 3.195 260 G HA2 0.631 4.589 3.960 -0.004 0.000 0.217 260 G HA3 0.631 4.589 3.960 -0.004 0.000 0.217 260 G C 1.022 175.989 174.900 0.111 0.000 1.166 260 G CA 0.655 45.807 45.100 0.087 0.000 0.812 260 G HN 1.180 nan 8.290 nan 0.000 0.617 261 G N -0.969 107.865 108.800 0.056 0.000 2.744 261 G HA2 0.235 4.193 3.960 -0.004 0.000 0.211 261 G HA3 0.235 4.193 3.960 -0.004 0.000 0.211 261 G C 0.482 175.434 174.900 0.086 0.000 1.143 261 G CA 0.333 45.425 45.100 -0.013 0.000 0.788 261 G HN 0.371 nan 8.290 nan 0.000 0.534 262 Q N 0.886 120.792 119.800 0.178 0.000 2.401 262 Q HA 0.256 4.594 4.340 -0.004 0.000 0.260 262 Q C -2.736 173.451 176.000 0.311 0.000 1.034 262 Q CA -1.945 54.005 55.803 0.246 0.000 0.737 262 Q CB 2.383 31.227 28.738 0.176 0.000 1.227 262 Q HN 0.046 nan 8.270 nan 0.000 0.488 263 P HA 0.142 nan 4.420 nan 0.000 0.267 263 P C -0.261 177.361 177.300 0.537 0.000 1.200 263 P CA 0.097 63.438 63.100 0.401 0.000 0.772 263 P CB 0.791 32.676 31.700 0.308 0.000 0.855 264 G N 0.787 109.866 108.800 0.464 0.000 2.684 264 G HA2 0.571 4.529 3.960 -0.004 0.000 0.290 264 G HA3 0.571 4.529 3.960 -0.004 0.000 0.290 264 G C -2.446 172.180 174.900 -0.456 0.000 1.425 264 G CA -0.453 44.728 45.100 0.135 0.000 0.822 264 G HN 0.504 nan 8.290 nan 0.000 0.482 265 W N 0.760 121.190 121.300 -1.451 0.000 3.074 265 W HA 0.549 5.207 4.660 -0.004 0.000 0.332 265 W C -1.544 174.414 176.519 -0.936 0.000 1.253 265 W CA -0.973 55.706 57.345 -1.109 0.000 1.180 265 W CB 2.339 31.044 29.460 -1.258 0.000 1.445 265 W HN 0.542 nan 8.180 nan 0.000 0.573 266 M N 3.964 123.095 119.600 -0.781 0.000 2.108 266 M HA 0.381 4.859 4.480 -0.004 0.000 0.347 266 M C -1.279 175.043 176.300 0.038 0.000 1.326 266 M CA 0.312 55.440 55.300 -0.287 0.000 1.126 266 M CB -0.041 32.384 32.600 -0.291 0.000 1.606 266 M HN 0.164 nan 8.290 nan 0.000 0.462 267 L N 5.518 126.849 121.223 0.180 0.000 2.296 267 L HA 0.490 4.828 4.340 -0.004 0.000 0.286 267 L C 0.123 177.111 176.870 0.196 0.000 1.023 267 L CA -0.964 54.018 54.840 0.237 0.000 0.812 267 L CB 1.401 43.630 42.059 0.282 0.000 1.223 267 L HN 0.604 nan 8.230 nan 0.000 0.421 268 K N 1.701 122.080 120.400 -0.034 0.000 2.436 268 K HA 0.299 4.617 4.320 -0.004 0.000 0.275 268 K C -0.668 175.869 176.600 -0.105 0.000 0.999 268 K CA -0.290 55.744 56.287 -0.421 0.000 0.980 268 K CB 0.861 32.854 32.500 -0.844 0.000 0.919 268 K HN 0.556 nan 8.250 nan 0.000 0.484 269 C N 1.339 120.578 119.300 -0.102 0.000 2.771 269 C HA 0.303 4.761 4.460 -0.004 0.000 0.333 269 C C 0.022 175.103 174.990 0.151 0.000 1.267 269 C CA -1.058 58.001 59.018 0.070 0.000 1.721 269 C CB 1.453 29.192 27.740 -0.001 0.000 2.222 269 C HN 0.818 nan 8.230 nan 0.000 0.485 270 K N 0.506 120.992 120.400 0.143 0.000 2.511 270 K HA 0.323 4.641 4.320 -0.004 0.000 0.280 270 K C 1.068 177.712 176.600 0.073 0.000 1.008 270 K CA 1.605 57.966 56.287 0.123 0.000 1.050 270 K CB -0.285 32.265 32.500 0.082 0.000 0.889 270 K HN 1.209 nan 8.250 nan 0.000 0.484 271 G N 4.573 113.383 108.800 0.017 0.000 2.179 271 G HA2 -0.201 3.757 3.960 -0.004 0.000 0.220 271 G HA3 -0.201 3.757 3.960 -0.004 0.000 0.220 271 G C 0.641 175.508 174.900 -0.055 0.000 0.990 271 G CA 0.323 45.401 45.100 -0.038 0.000 0.646 271 G HN 0.905 nan 8.290 nan 0.000 0.517 272 W N 1.338 122.570 121.300 -0.114 0.000 2.350 272 W HA 0.002 4.665 4.660 0.005 0.000 0.289 272 W C 1.384 177.879 176.519 -0.039 0.000 1.215 272 W CA 1.471 58.717 57.345 -0.166 0.000 1.236 272 W CB -0.778 28.457 29.460 -0.374 0.000 1.130 272 W HN 0.495 nan 8.180 nan 0.000 0.541 273 E N 0.755 120.433 120.200 -0.869 0.000 2.208 273 E HA -0.135 4.213 4.350 -0.004 0.000 0.193 273 E C 2.157 178.575 176.600 -0.305 0.000 0.988 273 E CA 2.077 57.986 56.400 -0.819 0.000 0.828 273 E CB -0.437 28.676 29.700 -0.980 0.000 0.763 273 E HN 0.399 nan 8.360 nan 0.000 0.478 274 T N -2.014 112.416 114.554 -0.207 0.000 3.014 274 T HA 0.035 4.383 4.350 -0.004 0.000 0.250 274 T C 0.178 174.867 174.700 -0.017 0.000 1.060 274 T CA -0.041 62.002 62.100 -0.094 0.000 1.040 274 T CB 0.281 69.096 68.868 -0.088 0.000 0.971 274 T HN -0.098 nan 8.240 nan 0.000 0.497 275 D N 0.283 120.695 120.400 0.020 0.000 2.505 275 D HA 0.678 5.316 4.640 -0.004 0.000 0.250 275 D C 1.031 177.431 176.300 0.167 0.000 1.164 275 D CA -0.283 53.764 54.000 0.078 0.000 0.870 275 D CB 1.550 42.392 40.800 0.070 0.000 1.160 275 D HN 0.066 nan 8.370 nan 0.000 0.549 276 A N 3.413 126.333 122.820 0.166 0.000 2.076 276 A HA -0.122 4.196 4.320 -0.004 0.000 0.220 276 A C 1.125 178.879 177.584 0.284 0.000 1.160 276 A CA 1.227 53.395 52.037 0.218 0.000 0.653 276 A CB -0.013 19.058 19.000 0.119 0.000 0.801 276 A HN 0.606 nan 8.150 nan 0.000 0.455 277 D N -0.972 119.568 120.400 0.235 0.000 2.424 277 D HA 0.135 4.773 4.640 -0.004 0.000 0.220 277 D C 0.110 176.575 176.300 0.276 0.000 1.150 277 D CA 0.186 54.326 54.000 0.233 0.000 0.831 277 D CB 0.262 41.133 40.800 0.119 0.000 0.981 277 D HN 0.199 nan 8.370 nan 0.000 0.500 278 S N 0.745 116.617 115.700 0.286 0.000 4.087 278 S HA 0.229 4.697 4.470 -0.004 0.000 0.213 278 S C -0.927 173.633 174.600 -0.066 0.000 1.415 278 S CA -0.286 57.964 58.200 0.084 0.000 0.893 278 S CB -0.601 62.623 63.200 0.040 0.000 1.529 278 S HN 0.018 nan 8.310 nan 0.000 0.457 279 Y N 0.353 120.665 120.300 0.020 0.000 2.625 279 Y HA 0.637 5.185 4.550 -0.005 0.000 0.338 279 Y C -0.202 175.693 175.900 -0.007 0.000 1.123 279 Y CA -0.935 57.182 58.100 0.028 0.000 1.046 279 Y CB 1.519 39.998 38.460 0.032 0.000 1.299 279 Y HN 0.100 nan 8.280 nan 0.000 0.464 280 V N 1.230 121.266 119.914 0.204 0.000 2.914 280 V HA 0.445 4.563 4.120 -0.004 0.000 0.314 280 V C -1.713 174.507 176.094 0.210 0.000 1.084 280 V CA -0.985 61.400 62.300 0.141 0.000 0.963 280 V CB 2.332 34.179 31.823 0.039 0.000 1.025 280 V HN 0.686 nan 8.190 nan 0.000 0.432 281 Y N 4.154 124.510 120.300 0.092 0.000 2.330 281 Y HA 0.602 5.149 4.550 -0.004 0.000 0.336 281 Y C -0.972 175.038 175.900 0.183 0.000 1.036 281 Y CA -0.470 57.685 58.100 0.092 0.000 1.125 281 Y CB 1.533 39.998 38.460 0.007 0.000 1.194 281 Y HN 0.574 nan 8.280 nan 0.000 0.469 282 F N 4.621 124.382 119.950 -0.315 0.000 2.499 282 F HA 0.448 4.972 4.527 -0.004 0.000 0.333 282 F C -0.754 175.075 175.800 0.048 0.000 1.138 282 F CA -0.504 57.498 58.000 0.004 0.000 0.945 282 F CB 1.309 40.404 39.000 0.159 0.000 1.181 282 F HN 0.351 nan 8.300 nan 0.000 0.435 283 T N 7.435 122.058 114.554 0.114 0.000 2.771 283 T HA 0.469 4.817 4.350 -0.004 0.000 0.281 283 T C 0.184 175.048 174.700 0.273 0.000 0.982 283 T CA -0.368 61.899 62.100 0.279 0.000 0.978 283 T CB 0.718 69.721 68.868 0.225 0.000 0.930 283 T HN 0.377 nan 8.240 nan 0.000 0.447 284 I N 3.504 124.349 120.570 0.459 0.000 2.278 284 I HA 0.296 4.464 4.170 -0.004 0.000 0.300 284 I C 0.934 177.230 176.117 0.299 0.000 1.174 284 I CA -0.454 61.096 61.300 0.416 0.000 1.347 284 I CB 0.028 38.271 38.000 0.405 0.000 1.473 284 I HN 0.600 nan 8.210 nan 0.000 0.595 285 A N 4.600 127.557 122.820 0.228 0.000 2.409 285 A HA 0.554 4.872 4.320 -0.004 0.000 0.267 285 A C 1.380 179.090 177.584 0.210 0.000 1.127 285 A CA 0.124 52.268 52.037 0.179 0.000 0.795 285 A CB 0.732 19.804 19.000 0.119 0.000 1.061 285 A HN 0.834 nan 8.150 nan 0.000 0.502 286 A N 3.105 126.032 122.820 0.178 0.000 1.877 286 A HA -0.185 4.132 4.320 -0.004 0.000 0.216 286 A C 1.867 179.559 177.584 0.180 0.000 1.186 286 A CA 1.778 53.920 52.037 0.174 0.000 0.620 286 A CB -0.740 18.328 19.000 0.114 0.000 0.822 286 A HN 1.037 nan 8.150 nan 0.000 0.443 287 N N 0.556 119.335 118.700 0.131 0.000 2.503 287 N HA -0.167 4.571 4.740 -0.004 0.000 0.189 287 N C 0.980 176.571 175.510 0.136 0.000 1.048 287 N CA 1.619 54.739 53.050 0.116 0.000 0.905 287 N CB -0.547 37.987 38.487 0.080 0.000 0.951 287 N HN 0.729 nan 8.380 nan 0.000 0.446 288 M N -4.000 115.702 119.600 0.170 0.000 3.181 288 M HA 0.241 4.719 4.480 -0.004 0.000 0.422 288 M C 0.431 176.855 176.300 0.207 0.000 1.481 288 M CA -0.756 54.639 55.300 0.159 0.000 0.783 288 M CB -0.376 32.292 32.600 0.113 0.000 1.437 288 M HN 0.072 nan 8.290 nan 0.000 0.505 289 W N 2.993 124.343 121.300 0.083 0.000 2.363 289 W HA -0.008 4.650 4.660 -0.004 0.000 0.296 289 W C -1.471 175.101 176.519 0.089 0.000 1.212 289 W CA 1.846 59.248 57.345 0.094 0.000 1.260 289 W CB -1.169 28.345 29.460 0.090 0.000 1.131 289 W HN 0.327 nan 8.180 nan 0.000 0.530 290 P HA -0.231 nan 4.420 nan 0.000 0.215 290 P C 1.335 178.568 177.300 -0.112 0.000 1.157 290 P CA 2.427 65.498 63.100 -0.048 0.000 0.874 290 P CB -0.248 31.490 31.700 0.064 0.000 0.790 291 Q N -0.972 118.804 119.800 -0.040 0.000 2.124 291 Q HA -0.101 4.237 4.340 -0.004 0.000 0.202 291 Q C 2.152 177.979 176.000 -0.289 0.000 0.977 291 Q CA 1.222 57.003 55.803 -0.037 0.000 0.850 291 Q CB -0.837 27.965 28.738 0.107 0.000 0.901 291 Q HN 0.267 nan 8.270 nan 0.000 0.429 292 I N -0.617 119.783 120.570 -0.284 0.000 2.202 292 I HA -0.331 3.837 4.170 -0.004 0.000 0.242 292 I C 2.007 177.836 176.117 -0.481 0.000 1.091 292 I CA 0.686 61.781 61.300 -0.341 0.000 1.368 292 I CB -0.295 37.564 38.000 -0.236 0.000 1.058 292 I HN 0.295 nan 8.210 nan 0.000 0.410 293 C N 0.700 119.629 119.300 -0.617 0.000 2.401 293 C HA -0.213 4.245 4.460 -0.004 0.000 0.276 293 C C 2.453 177.251 174.990 -0.319 0.000 1.233 293 C CA 0.974 59.698 59.018 -0.490 0.000 1.753 293 C CB -1.065 26.410 27.740 -0.441 0.000 2.029 293 C HN 0.533 nan 8.230 nan 0.000 0.478 294 D N -0.041 120.194 120.400 -0.274 0.000 2.144 294 D HA -0.129 4.508 4.640 -0.004 0.000 0.200 294 D C 2.051 178.217 176.300 -0.224 0.000 0.978 294 D CA 1.030 54.932 54.000 -0.163 0.000 0.833 294 D CB -0.515 40.282 40.800 -0.005 0.000 0.961 294 D HN 0.542 nan 8.370 nan 0.000 0.470 295 M N 0.869 120.137 119.600 -0.554 0.000 2.132 295 M HA -0.084 4.394 4.480 -0.004 0.000 0.263 295 M C 1.882 178.051 176.300 -0.219 0.000 1.065 295 M CA 1.397 56.352 55.300 -0.575 0.000 1.122 295 M CB 0.009 31.994 32.600 -1.025 0.000 1.365 295 M HN -0.002 nan 8.290 nan 0.000 0.411 296 I N -2.378 118.036 120.570 -0.259 0.000 3.735 296 I HA 0.124 4.292 4.170 -0.004 0.000 0.310 296 I C -0.251 175.819 176.117 -0.078 0.000 1.270 296 I CA 0.007 61.215 61.300 -0.152 0.000 1.207 296 I CB -0.733 37.160 38.000 -0.180 0.000 1.013 296 I HN 0.241 nan 8.210 nan 0.000 0.452 297 D N 3.192 123.540 120.400 -0.088 0.000 2.803 297 D HA -0.181 4.457 4.640 -0.004 0.000 0.233 297 D C -0.405 175.773 176.300 -0.204 0.000 1.182 297 D CA 0.791 54.736 54.000 -0.092 0.000 0.726 297 D CB -0.321 40.468 40.800 -0.018 0.000 0.987 297 D HN 0.446 nan 8.370 nan 0.000 0.412 298 K N 1.468 121.676 120.400 -0.321 0.000 2.753 298 K HA 0.239 4.557 4.320 -0.004 0.000 0.185 298 K C -1.953 174.424 176.600 -0.372 0.000 1.071 298 K CA -1.401 54.554 56.287 -0.552 0.000 0.999 298 K CB 1.562 33.446 32.500 -1.026 0.000 1.244 298 K HN 0.132 nan 8.250 nan 0.000 0.594 299 P HA -0.094 nan 4.420 nan 0.000 0.223 299 P C 0.514 177.767 177.300 -0.078 0.000 1.151 299 P CA 0.968 63.992 63.100 -0.125 0.000 0.787 299 P CB 0.494 32.142 31.700 -0.086 0.000 0.788 300 E N -1.173 118.943 120.200 -0.141 0.000 2.153 300 E HA -0.166 4.182 4.350 -0.004 0.000 0.194 300 E C 1.425 178.125 176.600 0.167 0.000 0.988 300 E CA 0.982 57.362 56.400 -0.033 0.000 0.811 300 E CB -0.858 28.780 29.700 -0.103 0.000 0.746 300 E HN 0.316 nan 8.360 nan 0.000 0.466 301 W N 1.558 122.811 121.300 -0.079 0.000 2.678 301 W HA 0.145 4.803 4.660 -0.004 0.000 0.256 301 W C 1.515 178.183 176.519 0.249 0.000 1.280 301 W CA -0.070 57.311 57.345 0.061 0.000 1.345 301 W CB -0.351 29.144 29.460 0.058 0.000 1.118 301 W HN 0.068 nan 8.180 nan 0.000 0.629 302 K N 0.146 120.730 120.400 0.306 0.000 2.009 302 K HA -0.131 4.187 4.320 -0.004 0.000 0.210 302 K C -0.053 176.693 176.600 0.243 0.000 1.049 302 K CA 1.358 57.791 56.287 0.244 0.000 0.929 302 K CB -0.349 32.214 32.500 0.105 0.000 0.714 302 K HN 0.000 nan 8.250 nan 0.000 0.440 303 D N 1.459 121.968 120.400 0.181 0.000 2.485 303 D HA 0.135 4.773 4.640 -0.004 0.000 0.256 303 D C -1.011 175.374 176.300 0.142 0.000 1.141 303 D CA 0.016 54.099 54.000 0.138 0.000 0.942 303 D CB 0.803 41.658 40.800 0.092 0.000 1.003 303 D HN 0.068 nan 8.370 nan 0.000 0.507 304 D N 1.549 122.045 120.400 0.159 0.000 2.484 304 D HA 0.120 4.758 4.640 -0.004 0.000 0.206 304 D C -2.211 174.141 176.300 0.086 0.000 1.322 304 D CA -1.513 52.571 54.000 0.140 0.000 0.913 304 D CB 2.324 43.256 40.800 0.220 0.000 1.559 304 D HN -0.148 nan 8.370 nan 0.000 0.565 305 P HA -0.118 nan 4.420 nan 0.000 0.218 305 P C 1.089 178.325 177.300 -0.108 0.000 1.146 305 P CA 1.541 64.621 63.100 -0.033 0.000 0.820 305 P CB 0.323 32.004 31.700 -0.032 0.000 0.778 306 A N -1.863 120.891 122.820 -0.110 0.000 1.898 306 A HA -0.159 4.159 4.320 -0.004 0.000 0.216 306 A C 1.346 178.622 177.584 -0.514 0.000 1.181 306 A CA 1.416 53.280 52.037 -0.289 0.000 0.620 306 A CB -1.409 17.436 19.000 -0.258 0.000 0.819 306 A HN 0.215 nan 8.150 nan 0.000 0.442 307 Y N -0.562 119.521 120.300 -0.361 0.000 2.584 307 Y HA 0.152 4.700 4.550 -0.004 0.000 0.254 307 Y C 1.430 176.981 175.900 -0.581 0.000 1.177 307 Y CA 0.029 57.798 58.100 -0.552 0.000 1.216 307 Y CB 0.346 38.385 38.460 -0.703 0.000 1.172 307 Y HN 0.585 nan 8.280 nan 0.000 0.529 308 N N -1.037 117.500 118.700 -0.271 0.000 2.171 308 N HA 0.086 4.824 4.740 -0.004 0.000 0.212 308 N C -0.333 175.019 175.510 -0.262 0.000 1.184 308 N CA 0.211 53.116 53.050 -0.242 0.000 0.888 308 N CB 0.363 38.922 38.487 0.121 0.000 1.038 308 N HN -0.081 nan 8.380 nan 0.000 0.517 309 T N 0.039 114.419 114.554 -0.290 0.000 2.916 309 T HA 0.290 4.638 4.350 -0.004 0.000 0.292 309 T C 0.364 174.937 174.700 -0.212 0.000 1.055 309 T CA -0.686 61.308 62.100 -0.176 0.000 1.009 309 T CB 1.542 70.357 68.868 -0.089 0.000 1.118 309 T HN -0.003 nan 8.240 nan 0.000 0.497 310 F N 1.581 121.398 119.950 -0.222 0.000 2.120 310 F HA -0.187 4.338 4.527 -0.004 0.000 0.300 310 F C 2.072 177.751 175.800 -0.201 0.000 1.095 310 F CA 1.909 59.789 58.000 -0.198 0.000 1.249 310 F CB 0.029 38.960 39.000 -0.114 0.000 0.995 310 F HN 0.620 nan 8.300 nan 0.000 0.480 311 E N 0.037 120.235 120.200 -0.003 0.000 2.072 311 E HA -0.062 4.285 4.350 -0.004 0.000 0.191 311 E C 2.477 178.939 176.600 -0.230 0.000 0.985 311 E CA 1.252 57.601 56.400 -0.085 0.000 0.801 311 E CB -1.023 28.668 29.700 -0.015 0.000 0.750 311 E HN 0.494 nan 8.360 nan 0.000 0.452 312 G N 0.060 108.708 108.800 -0.254 0.000 2.432 312 G HA2 -0.290 3.668 3.960 -0.004 0.000 0.219 312 G HA3 -0.290 3.668 3.960 -0.004 0.000 0.219 312 G C 1.682 176.297 174.900 -0.476 0.000 1.135 312 G CA 0.613 45.515 45.100 -0.330 0.000 0.767 312 G HN 0.100 nan 8.290 nan 0.000 0.550 313 R N -0.145 120.028 120.500 -0.544 0.000 2.119 313 R HA 0.027 4.365 4.340 -0.004 0.000 0.222 313 R C 2.688 178.628 176.300 -0.600 0.000 1.088 313 R CA 0.962 56.669 56.100 -0.656 0.000 0.984 313 R CB -0.156 29.716 30.300 -0.714 0.000 0.884 313 R HN 0.355 nan 8.270 nan 0.000 0.447 314 V N -0.131 119.430 119.914 -0.588 0.000 3.078 314 V HA -0.125 3.992 4.120 -0.004 0.000 0.265 314 V C 1.335 177.208 176.094 -0.369 0.000 1.122 314 V CA 1.817 63.802 62.300 -0.526 0.000 1.141 314 V CB -0.569 30.934 31.823 -0.534 0.000 0.735 314 V HN 0.364 nan 8.190 nan 0.000 0.498 315 D N 1.731 121.915 120.400 -0.359 0.000 2.349 315 D HA -0.036 4.601 4.640 -0.004 0.000 0.214 315 D C 1.167 177.280 176.300 -0.312 0.000 1.063 315 D CA 0.507 54.334 54.000 -0.289 0.000 0.847 315 D CB 0.088 40.737 40.800 -0.252 0.000 0.933 315 D HN 0.778 nan 8.370 nan 0.000 0.513 316 K N 0.166 120.331 120.400 -0.391 0.000 3.099 316 K HA 0.235 4.553 4.320 -0.004 0.000 0.197 316 K C 1.034 177.378 176.600 -0.426 0.000 1.114 316 K CA -0.362 55.691 56.287 -0.390 0.000 1.024 316 K CB -0.312 31.927 32.500 -0.435 0.000 0.711 316 K HN -0.097 nan 8.250 nan 0.000 0.432 317 L N 0.363 121.328 121.223 -0.430 0.000 2.042 317 L HA -0.114 4.223 4.340 -0.004 0.000 0.210 317 L C 1.959 178.568 176.870 -0.435 0.000 1.076 317 L CA 1.220 55.783 54.840 -0.461 0.000 0.749 317 L CB -0.394 41.489 42.059 -0.292 0.000 0.893 317 L HN 0.394 nan 8.230 nan 0.000 0.432 318 M N -1.006 118.325 119.600 -0.449 0.000 2.319 318 M HA -0.116 4.362 4.480 -0.004 0.000 0.265 318 M C 1.696 177.836 176.300 -0.267 0.000 1.068 318 M CA 1.277 56.281 55.300 -0.492 0.000 1.118 318 M CB -0.993 30.976 32.600 -1.052 0.000 1.395 318 M HN 0.227 nan 8.290 nan 0.000 0.435 319 D N 0.395 120.662 120.400 -0.223 0.000 2.149 319 D HA -0.005 4.633 4.640 -0.004 0.000 0.201 319 D C 2.184 178.479 176.300 -0.007 0.000 0.972 319 D CA 1.014 54.968 54.000 -0.077 0.000 0.835 319 D CB 0.105 40.865 40.800 -0.067 0.000 0.966 319 D HN 0.356 nan 8.370 nan 0.000 0.476 320 I N 0.281 120.769 120.570 -0.136 0.000 2.226 320 I HA -0.239 3.928 4.170 -0.004 0.000 0.245 320 I C 2.216 178.280 176.117 -0.088 0.000 1.100 320 I CA 1.008 62.255 61.300 -0.088 0.000 1.374 320 I CB -0.255 37.562 38.000 -0.305 0.000 1.057 320 I HN -0.102 nan 8.210 nan 0.000 0.413 321 F N 0.306 120.217 119.950 -0.066 0.000 2.163 321 F HA -0.166 4.359 4.527 -0.003 0.000 0.297 321 F C 2.782 178.512 175.800 -0.116 0.000 1.094 321 F CA 0.893 58.821 58.000 -0.120 0.000 1.290 321 F CB -0.332 38.567 39.000 -0.170 0.000 1.017 321 F HN -0.071 nan 8.300 nan 0.000 0.483 322 S N 0.127 115.882 115.700 0.091 0.000 2.383 322 S HA -0.220 4.248 4.470 -0.004 0.000 0.229 322 S C 1.736 176.361 174.600 0.043 0.000 1.030 322 S CA 1.315 59.550 58.200 0.057 0.000 1.002 322 S CB -0.543 62.698 63.200 0.068 0.000 0.829 322 S HN 0.370 nan 8.310 nan 0.000 0.467 323 F N 1.814 121.739 119.950 -0.042 0.000 2.149 323 F HA 0.097 4.623 4.527 -0.002 0.000 0.294 323 F C 1.815 177.502 175.800 -0.189 0.000 1.095 323 F CA 0.801 58.764 58.000 -0.062 0.000 1.276 323 F CB -0.366 38.660 39.000 0.042 0.000 1.023 323 F HN 0.076 nan 8.300 nan 0.000 0.480 324 I N 0.549 120.973 120.570 -0.243 0.000 2.248 324 I HA -0.337 3.831 4.170 -0.004 0.000 0.248 324 I C 2.445 177.983 176.117 -0.965 0.000 1.107 324 I CA 1.962 62.884 61.300 -0.629 0.000 1.373 324 I CB -0.595 37.002 38.000 -0.672 0.000 1.055 324 I HN 0.286 nan 8.210 nan 0.000 0.418 325 E N 0.575 120.411 120.200 -0.608 0.000 2.204 325 E HA -0.241 4.106 4.350 -0.004 0.000 0.195 325 E C 2.125 178.476 176.600 -0.415 0.000 0.990 325 E CA 1.823 57.926 56.400 -0.496 0.000 0.821 325 E CB 0.034 29.630 29.700 -0.172 0.000 0.750 325 E HN 0.629 nan 8.360 nan 0.000 0.477 326 T N -1.104 113.196 114.554 -0.423 0.000 2.788 326 T HA -0.109 4.239 4.350 -0.004 0.000 0.268 326 T C 1.779 176.314 174.700 -0.276 0.000 1.044 326 T CA 1.030 62.944 62.100 -0.310 0.000 1.139 326 T CB -0.159 68.490 68.868 -0.366 0.000 0.867 326 T HN -0.070 nan 8.240 nan 0.000 0.454 327 K N 0.422 120.564 120.400 -0.431 0.000 2.360 327 K HA 0.122 4.440 4.320 -0.004 0.000 0.201 327 K C 0.930 177.698 176.600 0.279 0.000 1.046 327 K CA 0.606 56.812 56.287 -0.135 0.000 0.945 327 K CB -0.443 31.940 32.500 -0.195 0.000 0.750 327 K HN 0.482 nan 8.250 nan 0.000 0.464 328 F N -1.445 118.541 119.950 0.061 0.000 2.678 328 F HA 0.376 4.901 4.527 -0.004 0.000 0.305 328 F C 1.642 177.485 175.800 0.072 0.000 1.090 328 F CA -0.778 57.287 58.000 0.108 0.000 1.272 328 F CB -0.781 38.262 39.000 0.072 0.000 1.060 328 F HN -0.113 nan 8.300 nan 0.000 0.576 329 A N -0.511 122.432 122.820 0.205 0.000 2.019 329 A HA -0.171 4.147 4.320 -0.004 0.000 0.219 329 A C 1.623 179.291 177.584 0.139 0.000 1.164 329 A CA 1.982 54.116 52.037 0.161 0.000 0.644 329 A CB -0.407 18.659 19.000 0.110 0.000 0.805 329 A HN 0.170 nan 8.150 nan 0.000 0.449 330 D N -0.631 119.839 120.400 0.117 0.000 2.501 330 D HA 0.207 4.845 4.640 -0.004 0.000 0.226 330 D C -0.369 175.972 176.300 0.069 0.000 1.198 330 D CA 0.138 54.183 54.000 0.075 0.000 0.830 330 D CB -0.019 40.806 40.800 0.041 0.000 1.014 330 D HN 0.352 nan 8.370 nan 0.000 0.496 331 K N 0.781 121.244 120.400 0.106 0.000 2.443 331 K HA 0.273 4.591 4.320 -0.004 0.000 0.252 331 K C -0.661 175.981 176.600 0.070 0.000 0.933 331 K CA -0.984 55.352 56.287 0.082 0.000 0.792 331 K CB 2.018 34.582 32.500 0.108 0.000 1.185 331 K HN -0.030 nan 8.250 nan 0.000 0.425 332 D N 1.222 121.655 120.400 0.055 0.000 2.384 332 D HA 0.030 4.668 4.640 -0.004 0.000 0.244 332 D C 0.708 176.985 176.300 -0.039 0.000 1.251 332 D CA -0.257 53.762 54.000 0.031 0.000 0.961 332 D CB 0.777 41.625 40.800 0.080 0.000 1.116 332 D HN 0.310 nan 8.370 nan 0.000 0.484 333 K N -0.680 119.620 120.400 -0.166 0.000 2.052 333 K HA -0.193 4.124 4.320 -0.004 0.000 0.215 333 K C 1.795 178.203 176.600 -0.320 0.000 1.053 333 K CA 1.965 58.042 56.287 -0.350 0.000 0.934 333 K CB -0.406 31.638 32.500 -0.760 0.000 0.717 333 K HN 0.411 nan 8.250 nan 0.000 0.450 334 F N 0.749 120.712 119.950 0.022 0.000 2.367 334 F HA -0.016 4.507 4.527 -0.006 0.000 0.298 334 F C 2.038 177.857 175.800 0.032 0.000 1.094 334 F CA 0.788 58.803 58.000 0.025 0.000 1.409 334 F CB -0.254 38.761 39.000 0.025 0.000 1.064 334 F HN 0.076 nan 8.300 nan 0.000 0.528 335 E N 0.300 120.607 120.200 0.179 0.000 2.047 335 E HA -0.137 4.211 4.350 -0.004 0.000 0.191 335 E C 2.393 179.080 176.600 0.144 0.000 0.987 335 E CA 1.358 57.836 56.400 0.129 0.000 0.799 335 E CB -0.322 29.428 29.700 0.082 0.000 0.752 335 E HN 0.148 nan 8.360 nan 0.000 0.449 336 V N 1.173 121.120 119.914 0.056 0.000 2.295 336 V HA -0.275 3.843 4.120 -0.004 0.000 0.246 336 V C 2.312 178.422 176.094 0.027 0.000 1.049 336 V CA 2.180 64.462 62.300 -0.030 0.000 1.024 336 V CB -0.784 30.725 31.823 -0.523 0.000 0.648 336 V HN 0.344 nan 8.190 nan 0.000 0.447 337 T N -0.637 113.926 114.554 0.014 0.000 2.684 337 T HA -0.259 4.089 4.350 -0.004 0.000 0.267 337 T C 1.900 176.676 174.700 0.127 0.000 1.036 337 T CA 1.877 64.011 62.100 0.057 0.000 1.148 337 T CB -0.252 68.659 68.868 0.072 0.000 0.863 337 T HN 0.618 nan 8.240 nan 0.000 0.436 338 E N -0.634 119.667 120.200 0.168 0.000 2.110 338 E HA -0.169 4.179 4.350 -0.004 0.000 0.193 338 E C 2.033 178.786 176.600 0.256 0.000 0.988 338 E CA 0.940 57.444 56.400 0.173 0.000 0.804 338 E CB -0.134 29.654 29.700 0.146 0.000 0.745 338 E HN 0.575 nan 8.360 nan 0.000 0.458 339 W N 1.345 122.690 121.300 0.075 0.000 2.355 339 W HA -0.093 4.565 4.660 -0.004 0.000 0.309 339 W C 2.133 178.785 176.519 0.222 0.000 1.206 339 W CA 2.063 59.488 57.345 0.134 0.000 1.284 339 W CB -0.866 28.667 29.460 0.121 0.000 1.145 339 W HN 0.127 nan 8.180 nan 0.000 0.502 340 A N 0.286 123.242 122.820 0.227 0.000 1.969 340 A HA 0.112 4.430 4.320 -0.004 0.000 0.218 340 A C 2.118 179.792 177.584 0.150 0.000 1.169 340 A CA 2.070 54.168 52.037 0.101 0.000 0.635 340 A CB -1.240 17.748 19.000 -0.020 0.000 0.810 340 A HN 0.305 nan 8.150 nan 0.000 0.445 341 A N -0.595 122.306 122.820 0.136 0.000 2.121 341 A HA -0.131 4.187 4.320 -0.004 0.000 0.218 341 A C 1.978 179.611 177.584 0.081 0.000 1.154 341 A CA 1.312 53.405 52.037 0.094 0.000 0.679 341 A CB -0.443 18.605 19.000 0.079 0.000 0.795 341 A HN 0.665 nan 8.150 nan 0.000 0.458 342 Q N -1.730 118.133 119.800 0.104 0.000 2.170 342 Q HA -0.163 4.175 4.340 -0.004 0.000 0.203 342 Q C 0.755 176.632 176.000 -0.206 0.000 0.976 342 Q CA 1.581 57.351 55.803 -0.054 0.000 0.858 342 Q CB -0.200 28.487 28.738 -0.084 0.000 0.907 342 Q HN 0.905 nan 8.270 nan 0.000 0.433 343 Y N -1.302 119.022 120.300 0.040 0.000 2.458 343 Y HA 0.272 4.820 4.550 -0.004 0.000 0.256 343 Y C 1.306 177.209 175.900 0.004 0.000 1.159 343 Y CA 0.139 58.249 58.100 0.017 0.000 1.261 343 Y CB 0.901 39.356 38.460 -0.008 0.000 1.119 343 Y HN 0.132 nan 8.280 nan 0.000 0.524 344 G N 1.381 110.250 108.800 0.114 0.000 2.225 344 G HA2 -0.328 3.630 3.960 -0.004 0.000 0.267 344 G HA3 -0.328 3.630 3.960 -0.004 0.000 0.267 344 G C 0.123 175.052 174.900 0.050 0.000 1.024 344 G CA 0.132 45.273 45.100 0.068 0.000 0.784 344 G HN 0.372 nan 8.290 nan 0.000 0.507 345 I N 1.298 121.893 120.570 0.041 0.000 2.575 345 I HA 0.234 4.402 4.170 -0.004 0.000 0.285 345 I C -1.526 174.527 176.117 -0.106 0.000 1.085 345 I CA -2.041 59.223 61.300 -0.059 0.000 1.403 345 I CB 1.022 38.938 38.000 -0.141 0.000 1.409 345 I HN -0.099 nan 8.210 nan 0.000 0.557 346 P HA 0.116 nan 4.420 nan 0.000 0.260 346 P C -0.941 176.247 177.300 -0.188 0.000 1.651 346 P CA -0.185 62.856 63.100 -0.098 0.000 1.139 346 P CB 0.073 31.755 31.700 -0.030 0.000 1.756 347 C N 3.142 122.352 119.300 -0.151 0.000 2.608 347 C HA 0.897 5.355 4.460 -0.004 0.000 0.325 347 C C -0.113 174.870 174.990 -0.012 0.000 1.147 347 C CA -0.040 58.906 59.018 -0.120 0.000 1.359 347 C CB 1.096 28.703 27.740 -0.222 0.000 1.912 347 C HN 0.626 nan 8.230 nan 0.000 0.466 348 G N 5.068 113.894 108.800 0.043 0.000 2.684 348 G HA2 0.816 4.774 3.960 -0.004 0.000 0.290 348 G HA3 0.816 4.774 3.960 -0.004 0.000 0.290 348 G C -3.445 171.476 174.900 0.034 0.000 1.425 348 G CA -0.835 44.287 45.100 0.037 0.000 0.822 348 G HN 0.592 nan 8.290 nan 0.000 0.482 349 P HA 0.370 nan 4.420 nan 0.000 0.281 349 P C -0.105 177.187 177.300 -0.013 0.000 1.249 349 P CA -0.437 62.618 63.100 -0.074 0.000 0.810 349 P CB 1.769 33.314 31.700 -0.259 0.000 1.008 350 V N 4.103 124.021 119.914 0.008 0.000 2.421 350 V HA 0.050 4.168 4.120 -0.004 0.000 0.271 350 V C 0.928 177.027 176.094 0.009 0.000 1.031 350 V CA 0.308 62.622 62.300 0.024 0.000 1.032 350 V CB -0.458 31.401 31.823 0.060 0.000 1.009 350 V HN 0.466 nan 8.190 nan 0.000 0.477 351 M N 4.726 124.341 119.600 0.025 0.000 2.146 351 M HA 0.280 4.758 4.480 -0.004 0.000 0.357 351 M C 0.571 176.901 176.300 0.049 0.000 1.261 351 M CA 0.197 55.532 55.300 0.059 0.000 1.106 351 M CB 1.244 33.885 32.600 0.069 0.000 1.612 351 M HN 0.777 nan 8.290 nan 0.000 0.470 352 S N 3.215 118.957 115.700 0.069 0.000 2.614 352 S HA 0.296 4.764 4.470 -0.004 0.000 0.265 352 S C 1.228 175.852 174.600 0.040 0.000 1.303 352 S CA -0.676 57.557 58.200 0.056 0.000 1.000 352 S CB 0.974 64.220 63.200 0.076 0.000 0.935 352 S HN 0.637 nan 8.310 nan 0.000 0.551 353 M N 1.140 120.753 119.600 0.022 0.000 2.159 353 M HA -0.038 4.440 4.480 -0.004 0.000 0.263 353 M C 2.084 178.383 176.300 -0.002 0.000 1.063 353 M CA 1.601 56.900 55.300 -0.002 0.000 1.110 353 M CB -1.678 30.916 32.600 -0.009 0.000 1.374 353 M HN 0.928 nan 8.290 nan 0.000 0.411 354 K N 0.814 121.240 120.400 0.043 0.000 2.044 354 K HA -0.211 4.107 4.320 -0.004 0.000 0.210 354 K C 1.764 178.429 176.600 0.109 0.000 1.049 354 K CA 1.848 58.193 56.287 0.097 0.000 0.927 354 K CB -0.015 32.554 32.500 0.115 0.000 0.713 354 K HN 0.396 nan 8.250 nan 0.000 0.443 355 E N 0.435 120.692 120.200 0.096 0.000 2.106 355 E HA -0.159 4.189 4.350 -0.004 0.000 0.192 355 E C 2.126 178.755 176.600 0.048 0.000 0.984 355 E CA 1.158 57.621 56.400 0.105 0.000 0.806 355 E CB -0.009 29.785 29.700 0.157 0.000 0.750 355 E HN 0.303 nan 8.360 nan 0.000 0.458 356 L N 0.347 121.574 121.223 0.006 0.000 2.072 356 L HA -0.070 4.267 4.340 -0.004 0.000 0.205 356 L C 2.551 179.353 176.870 -0.112 0.000 1.079 356 L CA 0.752 55.571 54.840 -0.035 0.000 0.752 356 L CB -0.384 41.655 42.059 -0.033 0.000 0.906 356 L HN 0.130 nan 8.230 nan 0.000 0.436 357 A N -0.430 122.261 122.820 -0.215 0.000 1.978 357 A HA -0.223 4.095 4.320 -0.004 0.000 0.220 357 A C 1.473 178.698 177.584 -0.598 0.000 1.170 357 A CA 1.709 53.480 52.037 -0.442 0.000 0.636 357 A CB -0.727 17.900 19.000 -0.623 0.000 0.810 357 A HN 0.603 nan 8.150 nan 0.000 0.448 358 H N -1.893 117.175 119.070 -0.003 0.000 2.674 358 H HA 0.214 4.769 4.556 -0.003 0.000 0.274 358 H C -0.550 174.768 175.328 -0.017 0.000 1.121 358 H CA -0.425 55.617 56.048 -0.009 0.000 1.132 358 H CB 0.249 30.009 29.762 -0.005 0.000 1.606 358 H HN 0.416 nan 8.280 nan 0.000 0.558 359 D N 2.554 122.968 120.400 0.024 0.000 2.401 359 D HA -0.011 4.627 4.640 -0.004 0.000 0.254 359 D C -1.221 175.076 176.300 -0.005 0.000 1.192 359 D CA -1.900 52.104 54.000 0.007 0.000 0.885 359 D CB 1.356 42.152 40.800 -0.006 0.000 1.147 359 D HN 0.087 nan 8.370 nan 0.000 0.478 360 P HA -0.111 nan 4.420 nan 0.000 0.217 360 P C 1.181 178.465 177.300 -0.026 0.000 1.150 360 P CA 0.673 63.763 63.100 -0.016 0.000 0.832 360 P CB 0.220 31.907 31.700 -0.021 0.000 0.787 361 S N 0.210 115.893 115.700 -0.028 0.000 2.359 361 S HA -0.095 4.372 4.470 -0.004 0.000 0.224 361 S C 1.986 176.564 174.600 -0.037 0.000 1.035 361 S CA 1.095 59.276 58.200 -0.030 0.000 1.018 361 S CB -1.141 62.043 63.200 -0.026 0.000 0.876 361 S HN 0.132 nan 8.310 nan 0.000 0.448 362 L N 1.064 122.264 121.223 -0.038 0.000 2.191 362 L HA -0.156 4.182 4.340 -0.004 0.000 0.212 362 L C 2.662 179.497 176.870 -0.058 0.000 1.103 362 L CA 1.127 55.938 54.840 -0.050 0.000 0.769 362 L CB -0.413 41.615 42.059 -0.052 0.000 0.908 362 L HN 0.380 nan 8.230 nan 0.000 0.438 363 Q N -0.429 119.341 119.800 -0.050 0.000 2.137 363 Q HA -0.146 4.192 4.340 -0.004 0.000 0.198 363 Q C 2.181 178.148 176.000 -0.055 0.000 0.960 363 Q CA 0.906 56.676 55.803 -0.054 0.000 0.847 363 Q CB 0.116 28.830 28.738 -0.040 0.000 0.915 363 Q HN 0.396 nan 8.270 nan 0.000 0.448 364 K N 0.294 120.666 120.400 -0.046 0.000 2.063 364 K HA -0.145 4.173 4.320 -0.004 0.000 0.208 364 K C 1.966 178.534 176.600 -0.053 0.000 1.048 364 K CA 1.764 58.024 56.287 -0.045 0.000 0.928 364 K CB -0.155 32.323 32.500 -0.038 0.000 0.713 364 K HN 0.201 nan 8.250 nan 0.000 0.442 365 V N -2.617 117.263 119.914 -0.057 0.000 3.623 365 V HA 0.270 4.388 4.120 -0.004 0.000 0.271 365 V C 0.944 176.989 176.094 -0.081 0.000 1.248 365 V CA 0.641 62.903 62.300 -0.064 0.000 1.156 365 V CB -0.432 31.354 31.823 -0.060 0.000 0.870 365 V HN 0.462 nan 8.190 nan 0.000 0.453 366 G N 0.062 108.809 108.800 -0.087 0.000 2.143 366 G HA2 -0.299 3.659 3.960 -0.004 0.000 0.248 366 G HA3 -0.299 3.659 3.960 -0.004 0.000 0.248 366 G C 0.564 175.392 174.900 -0.119 0.000 0.991 366 G CA 0.783 45.817 45.100 -0.110 0.000 0.689 366 G HN 0.535 nan 8.290 nan 0.000 0.522 367 T N -0.756 113.736 114.554 -0.104 0.000 2.937 367 T HA 0.259 4.607 4.350 -0.004 0.000 0.260 367 T C 1.136 175.775 174.700 -0.102 0.000 1.051 367 T CA 1.208 63.244 62.100 -0.107 0.000 1.141 367 T CB 0.382 69.191 68.868 -0.097 0.000 0.879 367 T HN 0.287 nan 8.240 nan 0.000 0.459 368 V N 2.652 122.510 119.914 -0.093 0.000 2.398 368 V HA 0.482 4.600 4.120 -0.004 0.000 0.286 368 V C -0.528 175.507 176.094 -0.098 0.000 1.026 368 V CA -0.651 61.594 62.300 -0.092 0.000 0.868 368 V CB 1.643 33.414 31.823 -0.087 0.000 0.982 368 V HN 0.033 nan 8.190 nan 0.000 0.443 369 V N 3.967 123.815 119.914 -0.109 0.000 2.540 369 V HA 0.410 4.528 4.120 -0.004 0.000 0.302 369 V C 0.043 176.060 176.094 -0.127 0.000 1.035 369 V CA -0.818 61.406 62.300 -0.127 0.000 0.873 369 V CB 2.080 33.797 31.823 -0.177 0.000 0.992 369 V HN 0.787 nan 8.190 nan 0.000 0.428 370 E N 2.892 123.022 120.200 -0.116 0.000 2.129 370 E HA 0.244 4.592 4.350 -0.004 0.000 0.283 370 E C -0.870 175.625 176.600 -0.176 0.000 1.080 370 E CA -0.100 56.224 56.400 -0.127 0.000 0.867 370 E CB 1.590 31.243 29.700 -0.079 0.000 1.056 370 E HN 0.465 nan 8.360 nan 0.000 0.404 371 V N 4.599 124.337 119.914 -0.292 0.000 2.461 371 V HA 0.052 4.170 4.120 -0.004 0.000 0.275 371 V C 0.467 176.433 176.094 -0.213 0.000 1.047 371 V CA -0.582 61.531 62.300 -0.312 0.000 0.955 371 V CB 1.487 32.968 31.823 -0.570 0.000 0.988 371 V HN 0.356 nan 8.190 nan 0.000 0.471 372 V N 4.718 124.564 119.914 -0.114 0.000 2.397 372 V HA 0.163 4.280 4.120 -0.004 0.000 0.262 372 V C 0.209 176.291 176.094 -0.020 0.000 1.047 372 V CA 0.119 62.387 62.300 -0.054 0.000 1.003 372 V CB 0.692 32.495 31.823 -0.033 0.000 1.037 372 V HN 0.895 nan 8.190 nan 0.000 0.480 373 D N 4.700 125.104 120.400 0.007 0.000 2.446 373 D HA 0.150 4.788 4.640 -0.004 0.000 0.251 373 D C 1.153 177.490 176.300 0.063 0.000 1.137 373 D CA -0.442 53.596 54.000 0.065 0.000 0.890 373 D CB 1.509 42.392 40.800 0.138 0.000 1.071 373 D HN 0.652 nan 8.370 nan 0.000 0.528 374 E N 4.204 124.436 120.200 0.053 0.000 2.358 374 E HA -0.115 4.233 4.350 -0.004 0.000 0.195 374 E C 1.218 177.847 176.600 0.049 0.000 1.010 374 E CA 0.300 56.726 56.400 0.043 0.000 0.856 374 E CB 0.216 29.936 29.700 0.034 0.000 0.795 374 E HN 0.428 nan 8.360 nan 0.000 0.504 375 I N 1.139 121.747 120.570 0.063 0.000 2.339 375 I HA -0.042 4.126 4.170 -0.004 0.000 0.245 375 I C 2.229 178.386 176.117 0.067 0.000 1.096 375 I CA 0.874 62.210 61.300 0.061 0.000 1.408 375 I CB -0.581 37.461 38.000 0.070 0.000 1.092 375 I HN 0.124 nan 8.210 nan 0.000 0.423 376 R N 0.439 120.992 120.500 0.089 0.000 2.335 376 R HA 0.391 4.729 4.340 -0.004 0.000 0.210 376 R C 0.498 176.854 176.300 0.094 0.000 0.892 376 R CA 0.509 56.666 56.100 0.095 0.000 1.048 376 R CB 0.677 31.053 30.300 0.127 0.000 1.067 376 R HN 0.359 nan 8.270 nan 0.000 0.524 377 G N 1.780 110.633 108.800 0.088 0.000 2.712 377 G HA2 -0.208 3.750 3.960 -0.004 0.000 0.686 377 G HA3 -0.208 3.750 3.960 -0.004 0.000 0.686 377 G C -1.022 173.940 174.900 0.104 0.000 1.181 377 G CA -0.898 44.250 45.100 0.080 0.000 0.762 377 G HN 0.294 nan 8.290 nan 0.000 0.641 378 N N 0.554 119.292 118.700 0.064 0.000 2.416 378 N HA 0.435 5.173 4.740 -0.004 0.000 0.246 378 N C 0.344 175.909 175.510 0.092 0.000 1.260 378 N CA 1.011 54.077 53.050 0.027 0.000 0.897 378 N CB 0.330 38.809 38.487 -0.012 0.000 1.110 378 N HN 0.914 nan 8.380 nan 0.000 0.439 379 H N -1.348 117.739 119.070 0.030 0.000 2.985 379 H HA 0.481 5.035 4.556 -0.004 0.000 0.360 379 H C -1.236 174.096 175.328 0.007 0.000 1.221 379 H CA -0.931 55.133 56.048 0.028 0.000 1.121 379 H CB 0.566 30.352 29.762 0.039 0.000 1.854 379 H HN 0.218 nan 8.280 nan 0.000 0.551 380 L N 0.892 122.187 121.223 0.121 0.000 2.421 380 L HA 0.596 4.934 4.340 -0.004 0.000 0.263 380 L C 0.416 177.370 176.870 0.140 0.000 1.122 380 L CA -0.361 54.501 54.840 0.037 0.000 0.804 380 L CB 1.593 43.650 42.059 -0.002 0.000 1.150 380 L HN 0.881 nan 8.230 nan 0.000 0.457 381 T N 0.118 114.685 114.554 0.021 0.000 2.762 381 T HA 0.484 4.832 4.350 -0.004 0.000 0.301 381 T C -1.306 173.367 174.700 -0.045 0.000 1.299 381 T CA -0.409 61.704 62.100 0.022 0.000 1.005 381 T CB 1.724 70.650 68.868 0.096 0.000 1.377 381 T HN 0.175 nan 8.240 nan 0.000 0.504 382 V N 2.552 122.433 119.914 -0.056 0.000 2.465 382 V HA 0.643 4.761 4.120 -0.004 0.000 0.279 382 V C 1.314 177.403 176.094 -0.008 0.000 1.045 382 V CA 0.135 62.398 62.300 -0.062 0.000 0.938 382 V CB 1.036 32.808 31.823 -0.085 0.000 0.986 382 V HN 1.039 nan 8.190 nan 0.000 0.467 383 G N 2.738 111.494 108.800 -0.074 0.000 2.582 383 G HA2 0.551 4.509 3.960 -0.004 0.000 0.232 383 G HA3 0.551 4.509 3.960 -0.004 0.000 0.232 383 G C 0.066 174.965 174.900 -0.003 0.000 1.458 383 G CA -0.125 44.899 45.100 -0.125 0.000 1.062 383 G HN 1.056 nan 8.290 nan 0.000 0.566 384 A N 0.720 123.529 122.820 -0.018 0.000 2.404 384 A HA 0.527 4.845 4.320 -0.004 0.000 0.273 384 A C -1.121 176.302 177.584 -0.267 0.000 1.144 384 A CA -1.025 51.004 52.037 -0.012 0.000 0.806 384 A CB 0.603 19.759 19.000 0.260 0.000 1.080 384 A HN 0.384 nan 8.150 nan 0.000 0.509 385 P HA 0.069 nan 4.420 nan 0.000 0.245 385 P C -0.529 176.457 177.300 -0.523 0.000 1.212 385 P CA 0.465 63.241 63.100 -0.539 0.000 0.774 385 P CB -0.198 31.187 31.700 -0.524 0.000 0.999 386 F N 0.331 120.273 119.950 -0.013 0.000 2.444 386 F HA 0.554 5.079 4.527 -0.003 0.000 0.342 386 F C 0.507 176.166 175.800 -0.236 0.000 1.121 386 F CA -1.588 56.308 58.000 -0.172 0.000 0.997 386 F CB 1.031 39.923 39.000 -0.179 0.000 1.130 386 F HN -0.430 nan 8.300 nan 0.000 0.454 387 K N 3.799 124.080 120.400 -0.199 0.000 2.206 387 K HA 0.550 4.868 4.320 -0.004 0.000 0.264 387 K C -1.374 175.046 176.600 -0.301 0.000 0.967 387 K CA -0.521 55.677 56.287 -0.148 0.000 0.844 387 K CB 1.769 34.208 32.500 -0.102 0.000 1.099 387 K HN 0.510 nan 8.250 nan 0.000 0.441 388 F N -0.049 119.893 119.950 -0.013 0.000 2.522 388 F HA 0.151 4.676 4.527 -0.004 0.000 0.324 388 F C 1.742 177.551 175.800 0.015 0.000 1.077 388 F CA -0.744 57.286 58.000 0.050 0.000 0.944 388 F CB 1.744 40.856 39.000 0.188 0.000 1.175 388 F HN 0.541 nan 8.300 nan 0.000 0.468 389 S N 0.262 116.090 115.700 0.213 0.000 2.406 389 S HA -0.021 4.447 4.470 -0.004 0.000 0.228 389 S C 1.654 176.335 174.600 0.135 0.000 1.020 389 S CA 0.886 59.161 58.200 0.124 0.000 0.965 389 S CB -0.511 62.743 63.200 0.089 0.000 0.798 389 S HN 0.854 nan 8.310 nan 0.000 0.488 390 G N 0.234 109.155 108.800 0.202 0.000 3.233 390 G HA2 0.473 4.431 3.960 -0.004 0.000 0.234 390 G HA3 0.473 4.431 3.960 -0.004 0.000 0.234 390 G C -0.233 174.810 174.900 0.238 0.000 1.137 390 G CA -0.333 44.870 45.100 0.172 0.000 0.763 390 G HN 0.590 nan 8.290 nan 0.000 0.549 391 F N -0.560 119.426 119.950 0.060 0.000 2.672 391 F HA 0.607 5.132 4.527 -0.003 0.000 0.311 391 F C -1.961 173.872 175.800 0.055 0.000 1.113 391 F CA -1.201 56.805 58.000 0.010 0.000 0.996 391 F CB 1.272 40.219 39.000 -0.088 0.000 1.286 391 F HN -0.160 nan 8.300 nan 0.000 0.441 392 Q N 5.099 124.655 119.800 -0.407 0.000 2.353 392 Q HA 0.479 4.817 4.340 -0.004 0.000 0.268 392 Q C -2.715 173.059 176.000 -0.376 0.000 1.045 392 Q CA -1.966 53.526 55.803 -0.519 0.000 0.811 392 Q CB 2.798 31.414 28.738 -0.203 0.000 1.305 392 Q HN 0.455 nan 8.270 nan 0.000 0.447 393 P HA 0.120 nan 4.420 nan 0.000 0.272 393 P C -1.010 176.250 177.300 -0.066 0.000 1.223 393 P CA -0.058 63.029 63.100 -0.022 0.000 0.784 393 P CB 0.695 32.353 31.700 -0.070 0.000 0.923 394 E N 1.437 121.628 120.200 -0.015 0.000 2.186 394 E HA 0.375 4.723 4.350 -0.004 0.000 0.255 394 E C -0.448 176.101 176.600 -0.084 0.000 0.881 394 E CA -0.379 55.990 56.400 -0.051 0.000 0.752 394 E CB 0.726 30.426 29.700 0.000 0.000 1.176 394 E HN 0.368 nan 8.360 nan 0.000 0.421 395 I N 2.203 122.666 120.570 -0.179 0.000 2.395 395 I HA 0.219 4.386 4.170 -0.004 0.000 0.289 395 I C 0.280 176.353 176.117 -0.073 0.000 1.023 395 I CA 0.050 61.225 61.300 -0.209 0.000 1.350 395 I CB 1.451 39.196 38.000 -0.425 0.000 1.409 395 I HN 0.336 nan 8.210 nan 0.000 0.507 396 T N 5.301 119.864 114.554 0.016 0.000 2.876 396 T HA 0.415 4.763 4.350 -0.004 0.000 0.289 396 T C -0.369 174.382 174.700 0.087 0.000 1.014 396 T CA -0.816 61.312 62.100 0.045 0.000 0.986 396 T CB 1.330 70.232 68.868 0.058 0.000 1.021 396 T HN 0.615 nan 8.240 nan 0.000 0.458 397 R N 1.956 122.509 120.500 0.088 0.000 2.694 397 R HA 0.667 5.005 4.340 -0.004 0.000 0.268 397 R C 0.245 176.645 176.300 0.167 0.000 1.061 397 R CA -0.451 55.732 56.100 0.138 0.000 1.133 397 R CB 0.082 30.463 30.300 0.135 0.000 1.020 397 R HN 0.556 nan 8.270 nan 0.000 0.475 398 A N 3.539 126.477 122.820 0.196 0.000 2.498 398 A HA 0.272 4.590 4.320 -0.004 0.000 0.239 398 A C -1.893 175.874 177.584 0.305 0.000 1.068 398 A CA -1.197 50.950 52.037 0.182 0.000 0.766 398 A CB -0.467 18.588 19.000 0.093 0.000 1.003 398 A HN 0.770 nan 8.150 nan 0.000 0.497 399 P HA 0.305 nan 4.420 nan 0.000 0.278 399 P C -0.491 177.008 177.300 0.332 0.000 1.238 399 P CA -0.206 63.123 63.100 0.381 0.000 0.794 399 P CB 0.594 32.538 31.700 0.407 0.000 0.955 400 L N 2.113 123.448 121.223 0.186 0.000 2.467 400 L HA 0.072 4.410 4.340 -0.004 0.000 0.270 400 L C 1.191 178.094 176.870 0.055 0.000 1.205 400 L CA -0.807 54.076 54.840 0.072 0.000 0.828 400 L CB -0.157 41.916 42.059 0.025 0.000 1.101 400 L HN 0.302 nan 8.230 nan 0.000 0.479 401 L N 3.057 124.269 121.223 -0.019 0.000 2.615 401 L HA 0.196 4.534 4.340 -0.004 0.000 0.271 401 L C 1.019 177.905 176.870 0.027 0.000 1.183 401 L CA 1.296 56.131 54.840 -0.007 0.000 0.933 401 L CB -0.190 41.839 42.059 -0.049 0.000 1.199 401 L HN 0.791 nan 8.230 nan 0.000 0.487 402 G N 2.776 111.613 108.800 0.063 0.000 2.155 402 G HA2 -0.359 3.599 3.960 -0.004 0.000 0.257 402 G HA3 -0.359 3.599 3.960 -0.004 0.000 0.257 402 G C 0.912 175.836 174.900 0.040 0.000 0.983 402 G CA 0.672 45.813 45.100 0.069 0.000 0.676 402 G HN 0.773 nan 8.290 nan 0.000 0.528 403 E N -0.527 119.672 120.200 -0.001 0.000 2.118 403 E HA -0.188 4.160 4.350 -0.004 0.000 0.195 403 E C 1.653 178.063 176.600 -0.316 0.000 0.992 403 E CA 1.592 57.876 56.400 -0.194 0.000 0.804 403 E CB -0.058 29.441 29.700 -0.335 0.000 0.741 403 E HN 0.827 nan 8.360 nan 0.000 0.458 404 H N -1.427 117.673 119.070 0.049 0.000 2.542 404 H HA 0.197 4.751 4.556 -0.004 0.000 0.283 404 H C 1.441 176.795 175.328 0.043 0.000 1.059 404 H CA 0.382 56.456 56.048 0.042 0.000 1.162 404 H CB 0.614 30.399 29.762 0.037 0.000 1.539 404 H HN 0.018 nan 8.280 nan 0.000 0.543 405 T N 0.687 115.316 114.554 0.125 0.000 2.597 405 T HA -0.201 4.147 4.350 -0.004 0.000 0.267 405 T C 1.394 176.157 174.700 0.106 0.000 1.053 405 T CA 2.055 64.221 62.100 0.111 0.000 1.165 405 T CB -0.149 68.797 68.868 0.130 0.000 0.863 405 T HN 0.454 nan 8.240 nan 0.000 0.427 406 D N 0.348 120.816 120.400 0.113 0.000 2.117 406 D HA -0.054 4.583 4.640 -0.004 0.000 0.198 406 D C 2.135 178.479 176.300 0.073 0.000 0.982 406 D CA 0.833 54.892 54.000 0.099 0.000 0.828 406 D CB -0.420 40.430 40.800 0.084 0.000 0.967 406 D HN 0.553 nan 8.370 nan 0.000 0.464 407 E N 0.621 120.867 120.200 0.077 0.000 2.085 407 E HA -0.155 4.193 4.350 -0.004 0.000 0.194 407 E C 1.993 178.634 176.600 0.069 0.000 0.994 407 E CA 0.930 57.376 56.400 0.077 0.000 0.801 407 E CB 0.171 29.938 29.700 0.112 0.000 0.743 407 E HN 0.008 nan 8.360 nan 0.000 0.453 408 V N 1.204 121.164 119.914 0.077 0.000 2.358 408 V HA -0.233 3.885 4.120 -0.004 0.000 0.246 408 V C 2.432 178.546 176.094 0.034 0.000 1.047 408 V CA 1.318 63.647 62.300 0.047 0.000 1.035 408 V CB -0.374 31.473 31.823 0.041 0.000 0.658 408 V HN 0.342 nan 8.190 nan 0.000 0.452 409 L N -0.581 120.666 121.223 0.041 0.000 2.083 409 L HA -0.203 4.135 4.340 -0.004 0.000 0.209 409 L C 2.548 179.437 176.870 0.031 0.000 1.083 409 L CA 1.588 56.447 54.840 0.032 0.000 0.752 409 L CB -0.505 41.577 42.059 0.038 0.000 0.899 409 L HN 0.273 nan 8.230 nan 0.000 0.433 410 K N 0.084 120.506 120.400 0.036 0.000 2.057 410 K HA -0.182 4.136 4.320 -0.004 0.000 0.206 410 K C 2.002 178.616 176.600 0.024 0.000 1.050 410 K CA 1.208 57.513 56.287 0.030 0.000 0.935 410 K CB 0.006 32.525 32.500 0.032 0.000 0.715 410 K HN 0.239 nan 8.250 nan 0.000 0.439 411 E N 0.346 120.560 120.200 0.023 0.000 2.204 411 E HA -0.171 4.177 4.350 -0.004 0.000 0.195 411 E C 1.796 178.403 176.600 0.012 0.000 0.990 411 E CA 0.756 57.166 56.400 0.016 0.000 0.821 411 E CB 0.036 29.745 29.700 0.014 0.000 0.750 411 E HN 0.241 nan 8.360 nan 0.000 0.477 412 L N -1.051 120.179 121.223 0.013 0.000 2.027 412 L HA -0.052 4.286 4.340 -0.004 0.000 0.206 412 L C 1.432 178.310 176.870 0.013 0.000 1.074 412 L CA 1.139 55.986 54.840 0.011 0.000 0.745 412 L CB 0.023 42.089 42.059 0.013 0.000 0.898 412 L HN 0.328 nan 8.230 nan 0.000 0.433 413 G N -0.427 108.383 108.800 0.015 0.000 2.334 413 G HA2 -0.019 3.939 3.960 -0.004 0.000 0.222 413 G HA3 -0.019 3.939 3.960 -0.004 0.000 0.222 413 G C -0.496 174.414 174.900 0.017 0.000 1.077 413 G CA -0.761 44.348 45.100 0.015 0.000 0.861 413 G HN 0.024 nan 8.290 nan 0.000 0.508 414 L N 0.819 122.054 121.223 0.020 0.000 2.334 414 L HA 0.578 4.916 4.340 -0.004 0.000 0.272 414 L C -0.122 176.762 176.870 0.024 0.000 1.020 414 L CA -1.248 53.605 54.840 0.022 0.000 0.812 414 L CB 1.293 43.367 42.059 0.024 0.000 1.264 414 L HN 0.127 nan 8.230 nan 0.000 0.439 415 D N 0.089 120.503 120.400 0.024 0.000 2.423 415 D HA 0.098 4.736 4.640 -0.004 0.000 0.255 415 D C -0.058 176.259 176.300 0.029 0.000 1.174 415 D CA -0.495 53.519 54.000 0.023 0.000 1.008 415 D CB 1.002 41.814 40.800 0.020 0.000 1.101 415 D HN 0.408 nan 8.370 nan 0.000 0.516 416 D N -0.217 120.199 120.400 0.027 0.000 2.269 416 D HA -0.023 4.615 4.640 -0.004 0.000 0.208 416 D C 1.764 178.083 176.300 0.033 0.000 0.963 416 D CA 0.782 54.800 54.000 0.030 0.000 0.864 416 D CB -0.161 40.653 40.800 0.023 0.000 0.936 416 D HN 0.429 nan 8.370 nan 0.000 0.505 417 A N 0.781 123.617 122.820 0.027 0.000 1.855 417 A HA -0.188 4.129 4.320 -0.004 0.000 0.215 417 A C 2.072 179.675 177.584 0.032 0.000 1.191 417 A CA 1.383 53.436 52.037 0.027 0.000 0.613 417 A CB -0.396 18.616 19.000 0.021 0.000 0.829 417 A HN 0.091 nan 8.150 nan 0.000 0.442 418 K N -0.593 119.825 120.400 0.030 0.000 2.097 418 K HA -0.015 4.303 4.320 -0.004 0.000 0.205 418 K C 1.843 178.466 176.600 0.038 0.000 1.050 418 K CA 1.225 57.529 56.287 0.030 0.000 0.938 418 K CB -0.278 32.237 32.500 0.024 0.000 0.718 418 K HN 0.522 nan 8.250 nan 0.000 0.442 419 I N 1.115 121.717 120.570 0.052 0.000 2.226 419 I HA -0.300 3.868 4.170 -0.004 0.000 0.245 419 I C 2.109 178.314 176.117 0.146 0.000 1.100 419 I CA 1.390 62.742 61.300 0.086 0.000 1.374 419 I CB -0.099 37.960 38.000 0.099 0.000 1.057 419 I HN 0.101 nan 8.210 nan 0.000 0.413 420 K N 0.111 120.578 120.400 0.113 0.000 2.211 420 K HA -0.129 4.189 4.320 -0.004 0.000 0.203 420 K C 1.938 178.600 176.600 0.104 0.000 1.050 420 K CA 0.813 57.169 56.287 0.116 0.000 0.945 420 K CB 0.006 32.543 32.500 0.060 0.000 0.732 420 K HN 0.233 nan 8.250 nan 0.000 0.451 421 E N 0.842 121.083 120.200 0.068 0.000 2.230 421 E HA -0.028 4.320 4.350 -0.004 0.000 0.192 421 E C 1.964 178.585 176.600 0.035 0.000 0.987 421 E CA 0.510 56.938 56.400 0.047 0.000 0.841 421 E CB 0.112 29.831 29.700 0.031 0.000 0.783 421 E HN 0.279 nan 8.360 nan 0.000 0.481 422 L N 0.326 121.558 121.223 0.016 0.000 2.141 422 L HA -0.149 4.189 4.340 -0.004 0.000 0.209 422 L C 2.424 179.231 176.870 -0.105 0.000 1.094 422 L CA 0.857 55.667 54.840 -0.050 0.000 0.763 422 L CB -0.352 41.654 42.059 -0.090 0.000 0.908 422 L HN 0.176 nan 8.230 nan 0.000 0.437 423 H N -0.548 118.531 119.070 0.015 0.000 2.428 423 H HA 0.019 4.573 4.556 -0.004 0.000 0.296 423 H C 2.241 177.575 175.328 0.011 0.000 1.062 423 H CA 1.267 57.322 56.048 0.012 0.000 1.350 423 H CB 0.231 29.999 29.762 0.010 0.000 1.403 423 H HN 0.333 nan 8.280 nan 0.000 0.533 424 A N 1.305 124.194 122.820 0.115 0.000 1.930 424 A HA -0.123 4.195 4.320 -0.004 0.000 0.217 424 A C 2.184 179.792 177.584 0.040 0.000 1.175 424 A CA 1.168 53.245 52.037 0.067 0.000 0.627 424 A CB -0.164 18.866 19.000 0.051 0.000 0.815 424 A HN 0.270 nan 8.150 nan 0.000 0.443 425 K N -0.611 119.804 120.400 0.025 0.000 2.486 425 K HA 0.014 4.332 4.320 -0.004 0.000 0.194 425 K C -0.173 176.430 176.600 0.005 0.000 1.033 425 K CA 0.535 56.829 56.287 0.012 0.000 1.004 425 K CB 0.053 32.557 32.500 0.005 0.000 0.798 425 K HN 0.556 nan 8.250 nan 0.000 0.495 426 Q N -0.729 119.073 119.800 0.003 0.000 2.503 426 Q HA -0.143 4.195 4.340 -0.004 0.000 0.267 426 Q C 0.917 176.906 176.000 -0.017 0.000 1.030 426 Q CA 0.858 56.661 55.803 0.002 0.000 1.041 426 Q CB -2.444 26.303 28.738 0.015 0.000 1.406 426 Q HN 0.405 nan 8.270 nan 0.000 0.524 427 V N -4.498 115.391 119.914 -0.042 0.000 3.235 427 V HA 0.215 4.333 4.120 -0.004 0.000 0.259 427 V C 0.940 176.987 176.094 -0.079 0.000 1.133 427 V CA 0.990 63.266 62.300 -0.041 0.000 1.128 427 V CB 0.670 32.475 31.823 -0.030 0.000 0.757 427 V HN 0.148 nan 8.190 nan 0.000 0.469 428 V N 0.000 119.815 119.914 -0.166 0.000 2.409 428 V HA 0.000 4.118 4.120 -0.004 0.000 0.244 428 V CA 0.000 62.153 62.300 -0.244 0.000 1.235 428 V CB 0.000 31.548 31.823 -0.458 0.000 1.184 428 V HN 0.000 nan 8.190 nan 0.000 0.556