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 2jer_1_B DATA FIRST_RESID 2 DATA SEQUENCE AKRIVGSTPK QDGFRMPGEF EPQEKVWMIW PERPDNWRDG GKPVQEAFTN DATA SEQUENCE VAKAISQFTP MNVVVSQQQF QNCRRQLPPE ITVYEMSNND AWVRDCGPSF DATA SEQUENCE VINDHGEIRG VDWTFNAWGG LVDGLYFPWD QDDLVAQKIC EIEHVDSYRT DATA SEQUENCE DDFVLEGGSF HVDGQGTVLT TEMCLLSEGR NPQLSKEAIE QKLCDYLNVE DATA SEQUENCE KVLWLGDGID PEETNGHVDD VACFIAPGEV ACIYTEDQNS PFYEAAQDAY DATA SEQUENCE QRLLKMTDAK GRQLKVHKLC CPVKNVTIKG SFKIDFVEGT MPREDGDICI DATA SEQUENCE ASYMNFLITN DGVIVPQYGD ENDRLALEQV QTMFPDKKIV GVNTVEVVYG DATA SEQUENCE GGNIHXITQQ EPKR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.531 177.584 -0.089 0.000 1.274 2 A CA 0.000 51.981 52.037 -0.094 0.000 0.836 2 A CB 0.000 18.959 19.000 -0.069 0.000 0.831 3 K N 0.044 120.386 120.400 -0.097 0.000 2.259 3 K HA 0.675 4.995 4.320 -0.001 0.000 0.249 3 K C -0.404 176.113 176.600 -0.138 0.000 0.942 3 K CA -0.743 55.481 56.287 -0.104 0.000 0.816 3 K CB 1.622 34.061 32.500 -0.102 0.000 1.155 3 K HN 0.660 nan 8.250 nan 0.000 0.428 4 R N 2.581 123.004 120.500 -0.129 0.000 2.390 4 R HA 0.259 4.598 4.340 -0.001 0.000 0.291 4 R C -0.356 175.825 176.300 -0.198 0.000 1.070 4 R CA -0.286 55.720 56.100 -0.157 0.000 1.014 4 R CB 0.473 30.712 30.300 -0.101 0.000 1.007 4 R HN 0.450 nan 8.270 nan 0.000 0.466 5 I N 5.795 126.169 120.570 -0.327 0.000 2.325 5 I HA 0.189 4.358 4.170 -0.001 0.000 0.291 5 I C -0.106 175.898 176.117 -0.188 0.000 1.019 5 I CA -0.383 60.695 61.300 -0.369 0.000 1.302 5 I CB 0.876 38.382 38.000 -0.823 0.000 1.401 5 I HN 0.364 nan 8.210 nan 0.000 0.485 6 V N 2.200 122.064 119.914 -0.084 0.000 2.680 6 V HA 0.956 5.075 4.120 -0.001 0.000 0.309 6 V C 0.671 176.778 176.094 0.022 0.000 1.052 6 V CA -0.174 62.123 62.300 -0.005 0.000 0.908 6 V CB 1.349 33.165 31.823 -0.012 0.000 1.001 6 V HN 1.022 nan 8.190 nan 0.000 0.431 7 G N 2.405 111.236 108.800 0.053 0.000 2.159 7 G HA2 -0.085 3.874 3.960 -0.001 0.000 0.256 7 G HA3 -0.085 3.874 3.960 -0.001 0.000 0.256 7 G C 0.221 175.152 174.900 0.051 0.000 0.977 7 G CA 0.839 45.965 45.100 0.044 0.000 0.652 7 G HN 2.262 nan 8.290 nan 0.000 0.531 8 S N -1.527 114.228 115.700 0.092 0.000 2.671 8 S HA 0.897 5.366 4.470 -0.001 0.000 0.277 8 S C -0.502 174.164 174.600 0.111 0.000 1.165 8 S CA 0.476 58.729 58.200 0.088 0.000 0.822 8 S CB 2.416 65.680 63.200 0.108 0.000 1.150 8 S HN 1.693 nan 8.310 nan 0.000 0.479 9 T N -2.493 112.001 114.554 -0.101 0.000 2.916 9 T HA 0.677 5.026 4.350 -0.001 0.000 0.292 9 T C -2.543 171.813 174.700 -0.572 0.000 1.064 9 T CA -2.070 59.696 62.100 -0.557 0.000 1.011 9 T CB 1.193 69.627 68.868 -0.724 0.000 1.152 9 T HN 0.267 nan 8.240 nan 0.000 0.510 10 P HA -0.154 nan 4.420 nan 0.000 0.216 10 P C 1.533 178.758 177.300 -0.125 0.000 1.157 10 P CA 1.341 64.164 63.100 -0.461 0.000 0.880 10 P CB 0.104 31.544 31.700 -0.434 0.000 0.791 11 K N -0.056 120.219 120.400 -0.208 0.000 2.063 11 K HA -0.226 4.093 4.320 -0.001 0.000 0.208 11 K C 2.129 178.698 176.600 -0.052 0.000 1.048 11 K CA 1.607 57.833 56.287 -0.102 0.000 0.928 11 K CB -0.349 32.071 32.500 -0.133 0.000 0.713 11 K HN 0.108 nan 8.250 nan 0.000 0.442 12 Q N 0.100 119.854 119.800 -0.077 0.000 2.124 12 Q HA -0.138 4.201 4.340 -0.001 0.000 0.202 12 Q C 1.050 177.078 176.000 0.046 0.000 0.977 12 Q CA 1.557 57.346 55.803 -0.024 0.000 0.850 12 Q CB 0.145 28.859 28.738 -0.039 0.000 0.901 12 Q HN 0.377 nan 8.270 nan 0.000 0.429 13 D N -1.496 118.974 120.400 0.117 0.000 2.339 13 D HA 0.089 4.728 4.640 -0.001 0.000 0.217 13 D C 0.725 177.206 176.300 0.301 0.000 1.050 13 D CA 0.819 54.973 54.000 0.256 0.000 0.856 13 D CB 0.694 41.723 40.800 0.382 0.000 0.922 13 D HN 0.372 nan 8.370 nan 0.000 0.518 14 G N 0.550 109.454 108.800 0.174 0.000 2.137 14 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.237 14 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.237 14 G C -0.081 174.789 174.900 -0.050 0.000 1.002 14 G CA -0.390 44.733 45.100 0.038 0.000 0.702 14 G HN 0.204 nan 8.290 nan 0.000 0.515 15 F N 0.507 120.473 119.950 0.026 0.000 2.458 15 F HA 0.801 5.327 4.527 -0.001 0.000 0.330 15 F C 0.906 176.708 175.800 0.005 0.000 1.082 15 F CA -0.708 57.317 58.000 0.042 0.000 0.995 15 F CB 1.489 40.536 39.000 0.078 0.000 1.170 15 F HN 0.366 nan 8.300 nan 0.000 0.478 16 R N 2.415 123.027 120.500 0.186 0.000 2.771 16 R HA 0.647 4.986 4.340 -0.001 0.000 0.274 16 R C -1.410 174.974 176.300 0.140 0.000 0.987 16 R CA -1.013 55.154 56.100 0.112 0.000 0.908 16 R CB 1.954 32.286 30.300 0.054 0.000 1.213 16 R HN 0.771 nan 8.270 nan 0.000 0.468 17 M N 4.031 123.707 119.600 0.126 0.000 2.143 17 M HA 0.291 4.770 4.480 -0.001 0.000 0.348 17 M C -2.127 174.233 176.300 0.101 0.000 1.375 17 M CA -1.688 53.707 55.300 0.159 0.000 1.124 17 M CB 1.031 33.762 32.600 0.218 0.000 1.669 17 M HN 0.504 nan 8.290 nan 0.000 0.469 18 P HA 0.213 nan 4.420 nan 0.000 0.274 18 P C -0.167 177.067 177.300 -0.110 0.000 1.246 18 P CA -0.238 62.856 63.100 -0.010 0.000 0.795 18 P CB 0.324 32.023 31.700 -0.003 0.000 1.006 19 G N 0.355 108.947 108.800 -0.347 0.000 2.554 19 G HA2 -0.062 3.898 3.960 -0.001 0.000 0.238 19 G HA3 -0.062 3.898 3.960 -0.001 0.000 0.238 19 G C 0.777 175.262 174.900 -0.692 0.000 1.259 19 G CA -0.233 44.371 45.100 -0.825 0.000 0.843 19 G HN 0.644 nan 8.290 nan 0.000 0.582 20 E N 0.600 120.527 120.200 -0.454 0.000 2.338 20 E HA -0.116 4.233 4.350 -0.001 0.000 0.197 20 E C 1.573 178.116 176.600 -0.095 0.000 1.007 20 E CA 0.864 57.201 56.400 -0.105 0.000 0.849 20 E CB -0.107 29.676 29.700 0.138 0.000 0.774 20 E HN 0.636 nan 8.360 nan 0.000 0.506 21 F N 0.033 120.078 119.950 0.159 0.000 2.797 21 F HA 0.350 4.877 4.527 -0.001 0.000 0.302 21 F C 0.385 176.245 175.800 0.100 0.000 1.130 21 F CA -0.452 57.632 58.000 0.139 0.000 1.387 21 F CB -0.318 38.815 39.000 0.221 0.000 1.107 21 F HN -0.240 nan 8.300 nan 0.000 0.577 22 E N 2.175 122.342 120.200 -0.055 0.000 2.349 22 E HA 0.230 4.579 4.350 -0.001 0.000 0.262 22 E C -2.303 174.324 176.600 0.044 0.000 1.088 22 E CA -2.093 54.333 56.400 0.044 0.000 0.899 22 E CB 0.157 29.833 29.700 -0.040 0.000 1.044 22 E HN -0.025 nan 8.360 nan 0.000 0.420 23 P HA -0.035 nan 4.420 nan 0.000 0.266 23 P C -1.116 176.201 177.300 0.028 0.000 1.195 23 P CA 0.476 63.602 63.100 0.043 0.000 0.768 23 P CB 0.442 32.165 31.700 0.037 0.000 0.838 24 Q N 1.042 120.859 119.800 0.028 0.000 2.337 24 Q HA 0.195 4.535 4.340 -0.001 0.000 0.266 24 Q C 0.547 176.550 176.000 0.006 0.000 1.023 24 Q CA -0.505 55.310 55.803 0.021 0.000 0.829 24 Q CB 1.998 30.758 28.738 0.036 0.000 1.306 24 Q HN 0.328 nan 8.270 nan 0.000 0.449 25 E N 2.140 122.330 120.200 -0.017 0.000 2.086 25 E HA 0.028 4.378 4.350 -0.001 0.000 0.190 25 E C -0.524 176.049 176.600 -0.044 0.000 0.975 25 E CA 1.402 57.784 56.400 -0.031 0.000 0.813 25 E CB 0.570 30.239 29.700 -0.051 0.000 0.768 25 E HN 0.348 nan 8.360 nan 0.000 0.457 26 K N -1.198 119.171 120.400 -0.052 0.000 2.579 26 K HA 0.472 4.791 4.320 -0.001 0.000 0.284 26 K C -1.718 174.827 176.600 -0.093 0.000 0.990 26 K CA -0.862 55.351 56.287 -0.122 0.000 0.880 26 K CB 2.726 35.109 32.500 -0.195 0.000 1.488 26 K HN -0.192 nan 8.250 nan 0.000 0.425 27 V N 0.784 120.583 119.914 -0.191 0.000 2.823 27 V HA 0.534 4.654 4.120 -0.001 0.000 0.312 27 V C -1.425 174.493 176.094 -0.293 0.000 1.072 27 V CA -0.850 61.397 62.300 -0.087 0.000 0.937 27 V CB 1.588 33.413 31.823 0.003 0.000 1.013 27 V HN 0.682 nan 8.190 nan 0.000 0.430 28 W N 3.316 124.676 121.300 0.099 0.000 2.706 28 W HA 0.868 5.528 4.660 -0.001 0.000 0.346 28 W C -0.145 176.432 176.519 0.098 0.000 1.071 28 W CA -0.483 56.929 57.345 0.111 0.000 1.206 28 W CB 1.761 31.294 29.460 0.123 0.000 1.413 28 W HN 0.487 nan 8.180 nan 0.000 0.542 29 M N 2.702 122.525 119.600 0.372 0.000 2.471 29 M HA 0.537 5.016 4.480 -0.001 0.000 0.284 29 M C -2.115 174.383 176.300 0.330 0.000 1.203 29 M CA -0.477 54.991 55.300 0.280 0.000 0.915 29 M CB 1.724 34.449 32.600 0.209 0.000 1.734 29 M HN 0.436 nan 8.290 nan 0.000 0.485 30 I N 2.779 123.532 120.570 0.306 0.000 2.437 30 I HA 0.312 4.481 4.170 -0.001 0.000 0.298 30 I C -0.777 175.510 176.117 0.282 0.000 0.984 30 I CA -0.479 60.989 61.300 0.279 0.000 1.214 30 I CB 1.423 39.540 38.000 0.195 0.000 1.365 30 I HN 0.665 nan 8.210 nan 0.000 0.469 31 W N 8.507 129.805 121.300 -0.002 0.000 2.304 31 W HA 0.255 4.914 4.660 -0.001 0.000 0.313 31 W C -2.415 173.877 176.519 -0.378 0.000 1.323 31 W CA -1.440 55.794 57.345 -0.186 0.000 1.223 31 W CB 1.221 30.615 29.460 -0.110 0.000 1.237 31 W HN 0.248 nan 8.180 nan 0.000 0.535 32 P HA 0.129 nan 4.420 nan 0.000 0.284 32 P C -0.521 176.242 177.300 -0.895 0.000 1.258 32 P CA 0.294 62.678 63.100 -1.193 0.000 0.824 32 P CB 1.843 32.194 31.700 -2.247 0.000 1.038 33 E N 0.970 120.933 120.200 -0.396 0.000 2.370 33 E HA 0.016 4.365 4.350 -0.001 0.000 0.195 33 E C 0.123 176.793 176.600 0.116 0.000 1.001 33 E CA -0.468 55.843 56.400 -0.148 0.000 1.531 33 E CB -0.301 29.374 29.700 -0.043 0.000 2.982 33 E HN 0.381 nan 8.360 nan 0.000 1.057 34 R N 2.873 123.533 120.500 0.266 0.000 2.484 34 R HA 0.205 4.544 4.340 -0.001 0.000 0.293 34 R C -1.773 174.631 176.300 0.173 0.000 1.023 34 R CA -0.854 55.347 56.100 0.169 0.000 1.037 34 R CB 0.289 30.639 30.300 0.083 0.000 0.951 34 R HN -0.062 nan 8.270 nan 0.000 0.418 35 P HA -0.076 nan 4.420 nan 0.000 0.241 35 P C -0.286 177.050 177.300 0.059 0.000 1.191 35 P CA 0.649 63.804 63.100 0.092 0.000 0.771 35 P CB 0.171 31.912 31.700 0.068 0.000 0.929 36 D N -1.564 118.851 120.400 0.025 0.000 2.328 36 D HA -0.025 4.614 4.640 -0.001 0.000 0.221 36 D C 1.181 177.456 176.300 -0.042 0.000 1.072 36 D CA -0.026 53.974 54.000 -0.001 0.000 0.850 36 D CB -0.818 39.968 40.800 -0.024 0.000 0.922 36 D HN 0.253 nan 8.370 nan 0.000 0.516 37 N N -1.234 117.398 118.700 -0.114 0.000 2.594 37 N HA 0.035 4.774 4.740 -0.001 0.000 0.237 37 N C -0.594 174.700 175.510 -0.361 0.000 1.057 37 N CA -0.339 52.509 53.050 -0.337 0.000 0.883 37 N CB 0.508 38.651 38.487 -0.574 0.000 1.538 37 N HN -0.023 nan 8.380 nan 0.000 0.451 38 W N 4.106 125.437 121.300 0.052 0.000 2.361 38 W HA 0.393 5.052 4.660 -0.001 0.000 0.309 38 W C 0.251 176.757 176.519 -0.022 0.000 1.122 38 W CA -1.068 56.281 57.345 0.007 0.000 1.208 38 W CB 0.790 30.202 29.460 -0.079 0.000 1.246 38 W HN 0.036 nan 8.180 nan 0.000 0.490 39 R N 2.478 123.089 120.500 0.184 0.000 2.734 39 R HA 0.046 4.386 4.340 -0.001 0.000 0.266 39 R C -0.270 176.052 176.300 0.036 0.000 1.044 39 R CA -0.089 56.037 56.100 0.044 0.000 1.128 39 R CB 0.353 30.560 30.300 -0.154 0.000 1.010 39 R HN 0.624 nan 8.270 nan 0.000 0.461 40 D N 0.815 121.229 120.400 0.024 0.000 2.772 40 D HA -0.153 4.487 4.640 -0.001 0.000 0.233 40 D C 0.772 177.082 176.300 0.018 0.000 1.143 40 D CA 1.887 55.896 54.000 0.014 0.000 0.700 40 D CB -1.455 39.337 40.800 -0.013 0.000 1.076 40 D HN 1.035 nan 8.370 nan 0.000 0.430 41 G N -1.145 107.681 108.800 0.043 0.000 2.258 41 G HA2 0.010 3.969 3.960 -0.001 0.000 0.274 41 G HA3 0.010 3.969 3.960 -0.001 0.000 0.274 41 G C 1.287 176.187 174.900 0.000 0.000 1.021 41 G CA 1.135 46.258 45.100 0.039 0.000 0.798 41 G HN 1.656 nan 8.290 nan 0.000 0.507 42 G N -1.267 107.532 108.800 -0.001 0.000 2.179 42 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.260 42 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.260 42 G C 1.390 176.140 174.900 -0.251 0.000 0.977 42 G CA 1.290 46.285 45.100 -0.173 0.000 0.641 42 G HN 0.767 nan 8.290 nan 0.000 0.533 43 K N 0.597 120.919 120.400 -0.129 0.000 2.002 43 K HA -0.047 4.272 4.320 -0.001 0.000 0.209 43 K C 0.093 176.607 176.600 -0.142 0.000 1.048 43 K CA 1.924 58.140 56.287 -0.119 0.000 0.930 43 K CB -1.351 31.120 32.500 -0.048 0.000 0.714 43 K HN 0.397 nan 8.250 nan 0.000 0.438 44 P HA -0.110 nan 4.420 nan 0.000 0.216 44 P C 1.775 178.987 177.300 -0.145 0.000 1.153 44 P CA 0.734 63.782 63.100 -0.086 0.000 0.848 44 P CB 0.059 31.734 31.700 -0.042 0.000 0.787 45 V N -0.496 119.272 119.914 -0.243 0.000 2.548 45 V HA -0.250 3.869 4.120 -0.001 0.000 0.249 45 V C 2.186 177.939 176.094 -0.568 0.000 1.055 45 V CA 1.853 63.911 62.300 -0.404 0.000 1.065 45 V CB -0.946 30.421 31.823 -0.761 0.000 0.681 45 V HN 0.092 nan 8.190 nan 0.000 0.462 46 Q N -0.380 119.004 119.800 -0.694 0.000 2.124 46 Q HA -0.270 4.070 4.340 -0.001 0.000 0.202 46 Q C 2.214 177.975 176.000 -0.399 0.000 0.977 46 Q CA 2.096 57.358 55.803 -0.902 0.000 0.850 46 Q CB -0.164 28.036 28.738 -0.896 0.000 0.901 46 Q HN 0.781 nan 8.270 nan 0.000 0.429 47 E N 0.283 120.364 120.200 -0.199 0.000 2.077 47 E HA -0.211 4.138 4.350 -0.001 0.000 0.193 47 E C 1.866 178.445 176.600 -0.035 0.000 0.989 47 E CA 0.991 57.354 56.400 -0.063 0.000 0.800 47 E CB -0.050 29.625 29.700 -0.041 0.000 0.746 47 E HN 0.357 nan 8.360 nan 0.000 0.452 48 A N 0.327 123.119 122.820 -0.048 0.000 1.873 48 A HA -0.138 4.181 4.320 -0.001 0.000 0.215 48 A C 1.896 179.499 177.584 0.032 0.000 1.186 48 A CA 1.136 53.170 52.037 -0.005 0.000 0.616 48 A CB -0.829 18.171 19.000 -0.000 0.000 0.823 48 A HN 0.337 nan 8.150 nan 0.000 0.442 49 F N 0.915 120.708 119.950 -0.261 0.000 2.134 49 F HA -0.136 4.390 4.527 -0.001 0.000 0.299 49 F C 2.777 178.533 175.800 -0.074 0.000 1.097 49 F CA 1.776 59.644 58.000 -0.220 0.000 1.264 49 F CB -1.107 37.662 39.000 -0.385 0.000 1.001 49 F HN 0.155 nan 8.300 nan 0.000 0.479 50 T N -0.010 114.642 114.554 0.164 0.000 2.684 50 T HA -0.207 4.142 4.350 -0.001 0.000 0.267 50 T C 1.818 176.566 174.700 0.080 0.000 1.036 50 T CA 1.648 63.852 62.100 0.173 0.000 1.148 50 T CB -0.355 68.623 68.868 0.183 0.000 0.863 50 T HN 0.163 nan 8.240 nan 0.000 0.436 51 N N 0.768 119.493 118.700 0.041 0.000 2.188 51 N HA -0.044 4.695 4.740 -0.001 0.000 0.184 51 N C 1.969 177.480 175.510 0.003 0.000 1.018 51 N CA 0.666 53.724 53.050 0.014 0.000 0.858 51 N CB -0.677 37.811 38.487 0.002 0.000 0.989 51 N HN 0.221 nan 8.380 nan 0.000 0.426 52 V N 1.562 121.465 119.914 -0.018 0.000 2.295 52 V HA -0.184 3.936 4.120 -0.001 0.000 0.246 52 V C 2.443 178.533 176.094 -0.007 0.000 1.049 52 V CA 1.787 64.063 62.300 -0.039 0.000 1.024 52 V CB -1.003 30.738 31.823 -0.137 0.000 0.648 52 V HN 0.279 nan 8.190 nan 0.000 0.447 53 A N -0.042 122.785 122.820 0.013 0.000 1.883 53 A HA -0.271 4.048 4.320 -0.001 0.000 0.217 53 A C 2.276 179.867 177.584 0.013 0.000 1.186 53 A CA 2.194 54.249 52.037 0.029 0.000 0.624 53 A CB -0.495 18.549 19.000 0.073 0.000 0.822 53 A HN 0.558 nan 8.150 nan 0.000 0.444 54 K N -0.277 120.129 120.400 0.010 0.000 2.032 54 K HA -0.114 4.205 4.320 -0.001 0.000 0.209 54 K C 2.313 178.899 176.600 -0.024 0.000 1.048 54 K CA 1.292 57.571 56.287 -0.014 0.000 0.927 54 K CB -0.388 32.105 32.500 -0.013 0.000 0.712 54 K HN 0.453 nan 8.250 nan 0.000 0.441 55 A N 1.354 124.177 122.820 0.005 0.000 1.902 55 A HA -0.162 4.157 4.320 -0.001 0.000 0.217 55 A C 2.156 179.798 177.584 0.097 0.000 1.181 55 A CA 1.417 53.477 52.037 0.039 0.000 0.623 55 A CB -0.622 18.423 19.000 0.075 0.000 0.818 55 A HN 0.197 nan 8.150 nan 0.000 0.443 56 I N 0.618 121.251 120.570 0.104 0.000 2.252 56 I HA -0.238 3.931 4.170 -0.001 0.000 0.245 56 I C 2.817 178.990 176.117 0.094 0.000 1.102 56 I CA 1.511 62.907 61.300 0.161 0.000 1.385 56 I CB -0.277 37.773 38.000 0.084 0.000 1.064 56 I HN 0.505 nan 8.210 nan 0.000 0.414 57 S N 0.467 116.163 115.700 -0.006 0.000 2.440 57 S HA -0.214 4.255 4.470 -0.001 0.000 0.238 57 S C 1.869 176.389 174.600 -0.134 0.000 1.010 57 S CA 0.855 59.020 58.200 -0.059 0.000 0.972 57 S CB -0.323 62.837 63.200 -0.067 0.000 0.774 57 S HN 0.410 nan 8.310 nan 0.000 0.501 58 Q N 0.066 119.706 119.800 -0.267 0.000 2.291 58 Q HA 0.104 4.444 4.340 -0.001 0.000 0.205 58 Q C 1.143 176.773 176.000 -0.618 0.000 0.970 58 Q CA 1.105 56.598 55.803 -0.517 0.000 0.876 58 Q CB -0.493 27.747 28.738 -0.830 0.000 0.935 58 Q HN 0.780 nan 8.270 nan 0.000 0.455 59 F N -0.842 119.090 119.950 -0.030 0.000 2.637 59 F HA 0.219 4.745 4.527 -0.001 0.000 0.284 59 F C 0.473 176.256 175.800 -0.028 0.000 1.105 59 F CA 0.258 58.242 58.000 -0.026 0.000 1.356 59 F CB 0.627 39.611 39.000 -0.025 0.000 1.096 59 F HN -0.305 nan 8.300 nan 0.000 0.616 60 T N 0.653 115.281 114.554 0.123 0.000 3.041 60 T HA 0.310 4.659 4.350 -0.001 0.000 0.321 60 T C -2.877 171.817 174.700 -0.010 0.000 1.184 60 T CA -1.398 60.737 62.100 0.058 0.000 1.050 60 T CB 2.367 71.280 68.868 0.074 0.000 1.159 60 T HN -0.422 nan 8.240 nan 0.000 0.469 61 P HA 0.265 nan 4.420 nan 0.000 0.262 61 P C -0.810 176.410 177.300 -0.134 0.000 1.182 61 P CA -0.263 62.784 63.100 -0.087 0.000 0.761 61 P CB 0.341 31.985 31.700 -0.092 0.000 0.795 62 M N 3.799 123.316 119.600 -0.138 0.000 2.528 62 M HA 0.432 4.912 4.480 -0.001 0.000 0.321 62 M C -1.140 175.037 176.300 -0.205 0.000 1.153 62 M CA -0.131 55.075 55.300 -0.156 0.000 0.951 62 M CB 1.332 33.885 32.600 -0.078 0.000 1.705 62 M HN 0.155 nan 8.290 nan 0.000 0.451 63 N N 2.804 121.346 118.700 -0.262 0.000 2.336 63 N HA 0.614 5.353 4.740 -0.001 0.000 0.290 63 N C -1.919 173.596 175.510 0.009 0.000 1.058 63 N CA -0.461 52.442 53.050 -0.245 0.000 0.865 63 N CB 2.449 40.427 38.487 -0.848 0.000 1.581 63 N HN 0.460 nan 8.380 nan 0.000 0.480 64 V N 1.391 121.393 119.914 0.146 0.000 2.588 64 V HA 0.477 4.596 4.120 -0.001 0.000 0.304 64 V C 0.052 176.349 176.094 0.338 0.000 1.042 64 V CA -0.886 61.560 62.300 0.243 0.000 0.877 64 V CB 2.009 33.936 31.823 0.172 0.000 0.996 64 V HN 0.493 nan 8.190 nan 0.000 0.425 65 V N 3.339 123.480 119.914 0.378 0.000 2.667 65 V HA 0.979 5.098 4.120 -0.001 0.000 0.308 65 V C -0.732 175.528 176.094 0.277 0.000 1.048 65 V CA -0.631 61.887 62.300 0.364 0.000 0.928 65 V CB 1.823 33.851 31.823 0.342 0.000 1.004 65 V HN 0.840 nan 8.190 nan 0.000 0.444 66 V N 3.578 123.639 119.914 0.244 0.000 3.048 66 V HA 0.669 4.789 4.120 -0.001 0.000 0.303 66 V C 0.247 176.454 176.094 0.188 0.000 1.214 66 V CA 0.326 62.746 62.300 0.201 0.000 0.984 66 V CB 2.599 34.433 31.823 0.019 0.000 1.054 66 V HN 1.752 nan 8.190 nan 0.000 0.430 67 S N 3.939 119.741 115.700 0.170 0.000 2.572 67 S HA 0.038 4.507 4.470 -0.001 0.000 0.267 67 S C 1.084 175.761 174.600 0.129 0.000 1.361 67 S CA 1.005 59.283 58.200 0.130 0.000 1.009 67 S CB 0.772 64.042 63.200 0.117 0.000 0.888 67 S HN 1.052 nan 8.310 nan 0.000 0.553 68 Q N 0.195 120.045 119.800 0.084 0.000 2.062 68 Q HA -0.281 4.058 4.340 -0.001 0.000 0.209 68 Q C 2.158 178.213 176.000 0.091 0.000 0.996 68 Q CA 1.998 57.838 55.803 0.062 0.000 0.859 68 Q CB -0.290 28.463 28.738 0.025 0.000 0.920 68 Q HN 0.864 nan 8.270 nan 0.000 0.415 69 Q N -0.328 119.520 119.800 0.080 0.000 2.119 69 Q HA -0.149 4.191 4.340 -0.001 0.000 0.201 69 Q C 1.614 177.666 176.000 0.086 0.000 0.972 69 Q CA 1.367 57.215 55.803 0.075 0.000 0.847 69 Q CB 0.135 28.912 28.738 0.064 0.000 0.903 69 Q HN 0.448 nan 8.270 nan 0.000 0.433 70 Q N -0.759 119.101 119.800 0.101 0.000 2.360 70 Q HA 0.011 4.350 4.340 -0.001 0.000 0.202 70 Q C 1.563 177.511 176.000 -0.086 0.000 0.915 70 Q CA -0.157 55.681 55.803 0.059 0.000 0.943 70 Q CB -0.067 28.792 28.738 0.201 0.000 1.064 70 Q HN 0.328 nan 8.270 nan 0.000 0.511 71 F N 2.046 121.923 119.950 -0.122 0.000 2.065 71 F HA -0.300 4.226 4.527 -0.001 0.000 0.298 71 F C 2.135 177.815 175.800 -0.200 0.000 1.112 71 F CA 1.883 59.781 58.000 -0.170 0.000 1.212 71 F CB 0.172 39.116 39.000 -0.093 0.000 0.975 71 F HN 0.097 nan 8.300 nan 0.000 0.476 72 Q N -0.264 119.490 119.800 -0.077 0.000 2.050 72 Q HA -0.255 4.084 4.340 -0.001 0.000 0.202 72 Q C 2.023 177.849 176.000 -0.289 0.000 0.980 72 Q CA 1.722 57.418 55.803 -0.179 0.000 0.840 72 Q CB -0.566 28.178 28.738 0.009 0.000 0.898 72 Q HN 0.478 nan 8.270 nan 0.000 0.424 73 N N 0.622 119.190 118.700 -0.220 0.000 2.084 73 N HA -0.178 4.561 4.740 -0.001 0.000 0.190 73 N C 1.869 177.132 175.510 -0.411 0.000 1.030 73 N CA 1.479 54.406 53.050 -0.205 0.000 0.849 73 N CB -0.544 37.905 38.487 -0.063 0.000 1.012 73 N HN 0.303 nan 8.380 nan 0.000 0.423 74 C N 0.367 119.218 119.300 -0.749 0.000 2.413 74 C HA 0.016 4.476 4.460 -0.001 0.000 0.276 74 C C 2.769 177.243 174.990 -0.860 0.000 1.236 74 C CA 1.387 59.608 59.018 -1.328 0.000 1.735 74 C CB -1.228 25.528 27.740 -1.639 0.000 2.031 74 C HN 0.531 nan 8.230 nan 0.000 0.474 75 R N 0.830 120.855 120.500 -0.792 0.000 2.096 75 R HA -0.090 4.250 4.340 -0.001 0.000 0.235 75 R C 2.359 178.427 176.300 -0.387 0.000 1.127 75 R CA 1.947 57.673 56.100 -0.622 0.000 0.968 75 R CB -0.788 29.040 30.300 -0.788 0.000 0.861 75 R HN 0.560 nan 8.270 nan 0.000 0.440 76 R N 0.105 120.406 120.500 -0.332 0.000 2.075 76 R HA 0.000 4.340 4.340 -0.001 0.000 0.232 76 R C 2.012 178.215 176.300 -0.162 0.000 1.126 76 R CA 1.644 57.624 56.100 -0.201 0.000 0.963 76 R CB -0.190 30.020 30.300 -0.151 0.000 0.858 76 R HN 0.297 nan 8.270 nan 0.000 0.435 77 Q N 0.028 119.719 119.800 -0.182 0.000 2.119 77 Q HA -0.011 4.328 4.340 -0.001 0.000 0.201 77 Q C 0.282 176.243 176.000 -0.066 0.000 0.972 77 Q CA 0.791 56.550 55.803 -0.074 0.000 0.847 77 Q CB -0.088 28.674 28.738 0.041 0.000 0.903 77 Q HN 0.326 nan 8.270 nan 0.000 0.433 78 L N 3.378 124.514 121.223 -0.145 0.000 2.326 78 L HA 0.224 4.564 4.340 -0.001 0.000 0.278 78 L C -1.974 174.833 176.870 -0.105 0.000 1.092 78 L CA -1.959 52.819 54.840 -0.103 0.000 0.810 78 L CB 0.546 42.517 42.059 -0.147 0.000 1.153 78 L HN -0.021 nan 8.230 nan 0.000 0.439 79 P HA 0.070 nan 4.420 nan 0.000 0.269 79 P C -2.207 175.038 177.300 -0.091 0.000 1.215 79 P CA -1.319 61.736 63.100 -0.075 0.000 0.780 79 P CB 0.040 31.703 31.700 -0.060 0.000 0.898 80 P HA -0.148 nan 4.420 nan 0.000 0.222 80 P C 1.187 178.433 177.300 -0.091 0.000 1.147 80 P CA 1.318 64.362 63.100 -0.093 0.000 0.790 80 P CB -0.047 31.606 31.700 -0.078 0.000 0.780 81 E N 0.488 120.639 120.200 -0.082 0.000 2.338 81 E HA -0.085 4.264 4.350 -0.001 0.000 0.197 81 E C 0.738 177.284 176.600 -0.090 0.000 1.007 81 E CA 0.385 56.737 56.400 -0.080 0.000 0.849 81 E CB -0.601 29.055 29.700 -0.074 0.000 0.774 81 E HN 0.333 nan 8.360 nan 0.000 0.506 82 I N 2.680 123.193 120.570 -0.096 0.000 2.325 82 I HA 0.080 4.250 4.170 -0.001 0.000 0.291 82 I C 0.018 176.058 176.117 -0.127 0.000 1.019 82 I CA -0.425 60.815 61.300 -0.101 0.000 1.302 82 I CB 1.398 39.351 38.000 -0.079 0.000 1.401 82 I HN -0.194 nan 8.210 nan 0.000 0.485 83 T N 6.011 120.481 114.554 -0.139 0.000 2.869 83 T HA 0.351 4.700 4.350 -0.001 0.000 0.295 83 T C -0.043 174.539 174.700 -0.197 0.000 0.987 83 T CA -0.351 61.631 62.100 -0.197 0.000 1.109 83 T CB 1.366 70.109 68.868 -0.208 0.000 0.932 83 T HN 0.220 nan 8.240 nan 0.000 0.518 84 V N 3.969 123.721 119.914 -0.270 0.000 2.487 84 V HA 0.463 4.582 4.120 -0.001 0.000 0.298 84 V C -1.199 174.823 176.094 -0.120 0.000 1.028 84 V CA -0.911 61.301 62.300 -0.146 0.000 0.860 84 V CB 1.046 32.717 31.823 -0.255 0.000 0.991 84 V HN 0.799 nan 8.190 nan 0.000 0.427 85 Y N 1.496 121.932 120.300 0.227 0.000 2.429 85 Y HA 0.453 5.003 4.550 -0.001 0.000 0.342 85 Y C 0.407 176.462 175.900 0.258 0.000 1.004 85 Y CA -0.816 57.434 58.100 0.250 0.000 1.075 85 Y CB 1.552 40.158 38.460 0.244 0.000 1.214 85 Y HN 0.650 nan 8.280 nan 0.000 0.455 86 E N 3.842 124.223 120.200 0.302 0.000 2.344 86 E HA 0.346 4.696 4.350 -0.001 0.000 0.270 86 E C -1.087 175.617 176.600 0.174 0.000 1.021 86 E CA -0.133 56.375 56.400 0.180 0.000 0.887 86 E CB 0.561 30.232 29.700 -0.048 0.000 0.997 86 E HN 0.724 nan 8.360 nan 0.000 0.429 87 M N 3.342 123.035 119.600 0.154 0.000 2.296 87 M HA 0.179 4.658 4.480 -0.001 0.000 0.268 87 M C -1.331 175.025 176.300 0.093 0.000 1.048 87 M CA -0.294 55.071 55.300 0.108 0.000 0.966 87 M CB 1.779 34.446 32.600 0.111 0.000 1.912 87 M HN 0.395 nan 8.290 nan 0.000 0.484 88 S N 3.459 119.196 115.700 0.062 0.000 2.568 88 S HA 0.422 4.892 4.470 -0.001 0.000 0.282 88 S C -0.489 174.150 174.600 0.065 0.000 1.338 88 S CA -0.050 58.184 58.200 0.057 0.000 1.045 88 S CB 0.193 63.414 63.200 0.034 0.000 0.873 88 S HN 0.796 nan 8.310 nan 0.000 0.516 89 N N 0.300 119.044 118.700 0.074 0.000 2.961 89 N HA 0.339 5.078 4.740 -0.001 0.000 0.245 89 N C -0.532 175.031 175.510 0.088 0.000 1.404 89 N CA -0.863 52.243 53.050 0.093 0.000 0.880 89 N CB 0.555 39.108 38.487 0.110 0.000 1.461 89 N HN 0.288 nan 8.380 nan 0.000 0.510 90 N N -0.856 117.918 118.700 0.124 0.000 2.482 90 N HA 0.103 4.842 4.740 -0.001 0.000 0.179 90 N C -0.862 174.618 175.510 -0.050 0.000 1.039 90 N CA 0.723 53.795 53.050 0.036 0.000 0.884 90 N CB 0.128 38.692 38.487 0.127 0.000 1.113 90 N HN 0.677 nan 8.380 nan 0.000 0.440 91 D N -1.338 119.173 120.400 0.185 0.000 2.759 91 D HA 0.480 5.119 4.640 -0.001 0.000 0.321 91 D C -1.409 175.092 176.300 0.335 0.000 1.267 91 D CA -0.583 53.605 54.000 0.313 0.000 0.933 91 D CB 1.320 42.465 40.800 0.574 0.000 1.431 91 D HN -0.058 nan 8.370 nan 0.000 0.504 92 A N 0.699 123.609 122.820 0.150 0.000 3.213 92 A HA 0.395 4.714 4.320 -0.001 0.000 0.308 92 A C -1.121 176.357 177.584 -0.176 0.000 1.177 92 A CA -0.537 51.465 52.037 -0.059 0.000 1.010 92 A CB -0.638 18.192 19.000 -0.283 0.000 1.092 92 A HN 0.333 nan 8.150 nan 0.000 0.583 93 W N -0.096 121.460 121.300 0.427 0.000 2.165 93 W HA 0.369 5.029 4.660 -0.001 0.000 0.288 93 W C 0.819 177.481 176.519 0.239 0.000 0.900 93 W CA -0.459 57.133 57.345 0.412 0.000 1.914 93 W CB 0.910 30.758 29.460 0.645 0.000 2.091 93 W HN 0.116 nan 8.180 nan 0.000 0.399 94 V N 2.007 122.096 119.914 0.291 0.000 3.141 94 V HA -0.217 3.902 4.120 -0.001 0.000 0.265 94 V C 2.515 178.690 176.094 0.135 0.000 1.126 94 V CA 1.728 64.126 62.300 0.163 0.000 1.141 94 V CB -0.123 31.800 31.823 0.168 0.000 0.743 94 V HN 0.384 nan 8.190 nan 0.000 0.492 95 R N 0.808 121.414 120.500 0.177 0.000 2.120 95 R HA -0.126 4.214 4.340 -0.001 0.000 0.234 95 R C 1.560 177.922 176.300 0.104 0.000 1.123 95 R CA 2.329 58.478 56.100 0.082 0.000 0.975 95 R CB -0.461 29.869 30.300 0.049 0.000 0.866 95 R HN 0.533 nan 8.270 nan 0.000 0.446 96 D N -1.781 118.743 120.400 0.206 0.000 2.379 96 D HA 0.022 4.662 4.640 -0.001 0.000 0.218 96 D C 1.402 177.657 176.300 -0.076 0.000 1.006 96 D CA 1.168 55.289 54.000 0.203 0.000 0.893 96 D CB 0.079 41.229 40.800 0.583 0.000 1.019 96 D HN 0.466 nan 8.370 nan 0.000 0.503 97 C N -0.147 118.943 119.300 -0.349 0.000 2.906 97 C HA 0.639 5.098 4.460 -0.001 0.000 0.274 97 C C 1.421 176.264 174.990 -0.245 0.000 1.257 97 C CA -0.516 58.110 59.018 -0.654 0.000 1.695 97 C CB -0.593 26.423 27.740 -1.207 0.000 1.958 97 C HN 0.044 nan 8.230 nan 0.000 0.619 98 G N 2.207 110.940 108.800 -0.113 0.000 2.651 98 G HA2 0.500 4.460 3.960 -0.001 0.000 0.260 98 G HA3 0.500 4.460 3.960 -0.001 0.000 0.260 98 G C -2.491 172.326 174.900 -0.138 0.000 1.216 98 G CA -0.568 44.461 45.100 -0.118 0.000 0.913 98 G HN 0.392 nan 8.290 nan 0.000 0.535 99 P HA 0.224 nan 4.420 nan 0.000 0.278 99 P C -0.587 176.484 177.300 -0.380 0.000 1.238 99 P CA -0.330 62.492 63.100 -0.464 0.000 0.794 99 P CB 1.333 32.529 31.700 -0.840 0.000 0.955 100 S N 2.091 117.654 115.700 -0.228 0.000 2.422 100 S HA 0.401 4.870 4.470 -0.001 0.000 0.298 100 S C -0.147 174.394 174.600 -0.098 0.000 1.118 100 S CA -0.297 57.922 58.200 0.031 0.000 1.083 100 S CB -0.498 62.996 63.200 0.490 0.000 0.971 100 S HN 0.236 nan 8.310 nan 0.000 0.478 101 F N 2.563 122.581 119.950 0.114 0.000 2.399 101 F HA 0.453 4.979 4.527 -0.001 0.000 0.342 101 F C 0.672 176.552 175.800 0.133 0.000 1.106 101 F CA -0.518 57.541 58.000 0.098 0.000 1.196 101 F CB 0.926 39.989 39.000 0.106 0.000 1.163 101 F HN 0.326 nan 8.300 nan 0.000 0.547 102 V N 2.570 122.701 119.914 0.361 0.000 2.823 102 V HA 0.798 4.917 4.120 -0.001 0.000 0.312 102 V C -0.646 175.720 176.094 0.453 0.000 1.072 102 V CA -1.052 61.445 62.300 0.328 0.000 0.937 102 V CB 1.755 33.732 31.823 0.256 0.000 1.013 102 V HN 0.712 nan 8.190 nan 0.000 0.430 103 I N 1.113 121.908 120.570 0.375 0.000 2.785 103 I HA 0.715 4.884 4.170 -0.001 0.000 0.302 103 I C 0.232 176.354 176.117 0.007 0.000 1.069 103 I CA -0.743 60.728 61.300 0.285 0.000 1.045 103 I CB 2.540 40.620 38.000 0.133 0.000 1.236 103 I HN 0.680 nan 8.210 nan 0.000 0.429 104 N N 1.347 119.826 118.700 -0.367 0.000 2.230 104 N HA 0.005 4.744 4.740 -0.001 0.000 0.202 104 N C -0.159 175.239 175.510 -0.188 0.000 1.119 104 N CA -0.012 52.710 53.050 -0.547 0.000 0.851 104 N CB -0.281 37.502 38.487 -1.175 0.000 0.990 104 N HN 0.755 nan 8.380 nan 0.000 0.497 105 D N -0.040 120.267 120.400 -0.154 0.000 3.059 105 D HA -0.205 4.434 4.640 -0.001 0.000 0.220 105 D C -0.531 175.490 176.300 -0.465 0.000 1.169 105 D CA 0.869 54.736 54.000 -0.222 0.000 0.902 105 D CB -1.553 39.119 40.800 -0.213 0.000 1.116 105 D HN 0.648 nan 8.370 nan 0.000 0.417 106 H N -1.048 117.957 119.070 -0.109 0.000 2.637 106 H HA 0.399 4.955 4.556 -0.001 0.000 0.245 106 H C 1.745 177.045 175.328 -0.047 0.000 1.190 106 H CA 0.533 56.534 56.048 -0.077 0.000 0.934 106 H CB 0.941 30.646 29.762 -0.096 0.000 1.950 106 H HN 0.313 nan 8.280 nan 0.000 0.614 107 G N 1.334 110.146 108.800 0.019 0.000 2.175 107 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.244 107 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.244 107 G C 0.108 175.051 174.900 0.072 0.000 0.982 107 G CA -0.066 45.057 45.100 0.038 0.000 0.641 107 G HN 0.423 nan 8.290 nan 0.000 0.527 108 E N -0.429 119.825 120.200 0.090 0.000 2.212 108 E HA 0.781 5.130 4.350 -0.001 0.000 0.270 108 E C -0.448 176.353 176.600 0.336 0.000 0.956 108 E CA -0.765 55.764 56.400 0.215 0.000 0.825 108 E CB 2.548 32.440 29.700 0.319 0.000 1.167 108 E HN 0.357 nan 8.360 nan 0.000 0.400 109 I N 0.853 121.657 120.570 0.390 0.000 2.656 109 I HA 0.441 4.610 4.170 -0.001 0.000 0.292 109 I C -1.353 174.940 176.117 0.293 0.000 1.144 109 I CA -0.502 61.025 61.300 0.378 0.000 1.038 109 I CB 1.392 39.508 38.000 0.195 0.000 1.244 109 I HN 0.485 nan 8.210 nan 0.000 0.420 110 R N 3.680 124.323 120.500 0.238 0.000 2.888 110 R HA 0.734 5.074 4.340 -0.001 0.000 0.264 110 R C -0.738 175.670 176.300 0.179 0.000 1.045 110 R CA -1.029 55.105 56.100 0.056 0.000 0.962 110 R CB 2.073 32.206 30.300 -0.278 0.000 1.210 110 R HN 0.728 nan 8.270 nan 0.000 0.479 111 G N 0.203 109.022 108.800 0.032 0.000 2.448 111 G HA2 0.513 4.473 3.960 -0.001 0.000 0.324 111 G HA3 0.513 4.473 3.960 -0.001 0.000 0.324 111 G C -1.114 173.696 174.900 -0.150 0.000 1.203 111 G CA -0.418 44.583 45.100 -0.166 0.000 0.954 111 G HN 0.239 nan 8.290 nan 0.000 0.480 112 V N 1.851 121.573 119.914 -0.321 0.000 2.370 112 V HA 0.297 4.416 4.120 -0.001 0.000 0.279 112 V C -0.709 174.948 176.094 -0.728 0.000 1.029 112 V CA -0.656 61.322 62.300 -0.537 0.000 0.870 112 V CB 1.592 32.892 31.823 -0.872 0.000 0.984 112 V HN 0.741 nan 8.190 nan 0.000 0.451 113 D N 4.986 125.060 120.400 -0.543 0.000 2.473 113 D HA 0.263 4.902 4.640 -0.001 0.000 0.226 113 D C -0.471 175.652 176.300 -0.294 0.000 1.089 113 D CA -0.428 53.352 54.000 -0.367 0.000 0.883 113 D CB 0.510 41.184 40.800 -0.210 0.000 1.029 113 D HN 0.402 nan 8.370 nan 0.000 0.517 114 W N 1.840 123.109 121.300 -0.053 0.000 2.129 114 W HA 0.270 4.929 4.660 -0.001 0.000 0.349 114 W C 1.075 177.574 176.519 -0.033 0.000 1.279 114 W CA -0.758 56.557 57.345 -0.051 0.000 1.306 114 W CB 0.400 29.835 29.460 -0.042 0.000 1.140 114 W HN 0.098 nan 8.180 nan 0.000 0.613 115 T N 2.846 117.522 114.554 0.204 0.000 2.834 115 T HA 0.103 4.452 4.350 -0.001 0.000 0.298 115 T C -0.901 173.845 174.700 0.077 0.000 0.966 115 T CA -0.131 62.037 62.100 0.114 0.000 1.141 115 T CB -0.176 68.725 68.868 0.055 0.000 0.905 115 T HN 0.180 nan 8.240 nan 0.000 0.535 116 F N 4.498 124.402 119.950 -0.077 0.000 2.421 116 F HA 0.475 5.001 4.527 -0.001 0.000 0.337 116 F C 0.654 176.181 175.800 -0.455 0.000 1.105 116 F CA -1.336 56.515 58.000 -0.249 0.000 1.049 116 F CB 1.041 39.937 39.000 -0.173 0.000 1.139 116 F HN 0.568 nan 8.300 nan 0.000 0.479 117 N N 3.964 121.696 118.700 -1.615 0.000 2.466 117 N HA 0.223 4.962 4.740 -0.001 0.000 0.272 117 N C -0.233 173.847 175.510 -2.384 0.000 1.455 117 N CA 0.197 51.960 53.050 -2.145 0.000 0.875 117 N CB 0.229 37.954 38.487 -1.270 0.000 1.372 117 N HN 0.913 nan 8.380 nan 0.000 0.492 118 A N 0.142 121.356 122.820 -2.677 0.000 2.791 118 A HA -0.165 4.154 4.320 -0.001 0.000 0.292 118 A C 0.422 177.471 177.584 -0.891 0.000 1.487 118 A CA 0.551 51.557 52.037 -1.718 0.000 0.760 118 A CB -2.656 15.751 19.000 -0.988 0.000 1.031 118 A HN 0.610 nan 8.150 nan 0.000 0.503 119 W N -3.338 117.442 121.300 -0.868 0.000 5.158 119 W HA -0.108 4.552 4.660 -0.001 0.000 0.393 119 W C 1.173 177.411 176.519 -0.467 0.000 1.508 119 W CA 0.932 57.956 57.345 -0.534 0.000 0.901 119 W CB -2.125 27.069 29.460 -0.442 0.000 2.676 119 W HN 2.440 nan 8.180 nan 0.000 1.392 120 G N -1.852 106.704 108.800 -0.407 0.000 2.273 120 G HA2 0.286 4.245 3.960 -0.001 0.000 0.162 120 G HA3 0.286 4.245 3.960 -0.001 0.000 0.162 120 G C 0.949 175.648 174.900 -0.335 0.000 1.006 120 G CA 0.536 45.460 45.100 -0.293 0.000 0.704 120 G HN 1.558 nan 8.290 nan 0.000 0.487 121 G N 0.202 108.639 108.800 -0.605 0.000 2.596 121 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.295 121 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.295 121 G C 1.055 175.919 174.900 -0.061 0.000 1.240 121 G CA 0.616 45.376 45.100 -0.567 0.000 0.985 121 G HN 1.159 nan 8.290 nan 0.000 0.555 122 L N 0.859 122.150 121.223 0.114 0.000 2.599 122 L HA 0.126 4.465 4.340 -0.001 0.000 0.230 122 L C 2.696 179.562 176.870 -0.006 0.000 1.141 122 L CA 0.169 55.053 54.840 0.074 0.000 0.877 122 L CB -0.102 41.982 42.059 0.041 0.000 1.009 122 L HN 0.350 nan 8.230 nan 0.000 0.447 123 V N 0.395 120.289 119.914 -0.034 0.000 2.300 123 V HA -0.104 4.015 4.120 -0.001 0.000 0.241 123 V C 1.081 177.147 176.094 -0.046 0.000 1.034 123 V CA 1.927 64.201 62.300 -0.043 0.000 1.021 123 V CB -0.091 31.701 31.823 -0.053 0.000 0.662 123 V HN 0.641 nan 8.190 nan 0.000 0.458 124 D N -1.285 119.073 120.400 -0.069 0.000 2.672 124 D HA 0.180 4.820 4.640 -0.001 0.000 0.287 124 D C 0.597 176.846 176.300 -0.085 0.000 1.559 124 D CA 0.297 54.258 54.000 -0.065 0.000 0.796 124 D CB -0.587 40.176 40.800 -0.062 0.000 1.181 124 D HN 0.260 nan 8.370 nan 0.000 0.458 125 G N 0.262 108.995 108.800 -0.112 0.000 2.667 125 G HA2 0.347 4.306 3.960 -0.001 0.000 0.250 125 G HA3 0.347 4.306 3.960 -0.001 0.000 0.250 125 G C 0.803 175.659 174.900 -0.073 0.000 1.212 125 G CA -0.546 44.461 45.100 -0.155 0.000 0.874 125 G HN 0.202 nan 8.290 nan 0.000 0.561 126 L N -0.527 120.630 121.223 -0.110 0.000 2.554 126 L HA 0.270 4.609 4.340 -0.001 0.000 0.225 126 L C 0.046 176.975 176.870 0.098 0.000 1.104 126 L CA 0.125 54.928 54.840 -0.061 0.000 0.866 126 L CB -0.423 41.566 42.059 -0.118 0.000 1.047 126 L HN 0.700 nan 8.230 nan 0.000 0.468 127 Y N -3.564 116.897 120.300 0.268 0.000 2.741 127 Y HA 0.586 5.135 4.550 -0.001 0.000 0.339 127 Y C -1.542 174.644 175.900 0.477 0.000 1.226 127 Y CA -2.402 55.871 58.100 0.289 0.000 1.072 127 Y CB 0.909 39.522 38.460 0.254 0.000 1.331 127 Y HN -0.166 nan 8.280 nan 0.000 0.453 128 F N 3.385 123.618 119.950 0.472 0.000 2.588 128 F HA 0.856 5.382 4.527 -0.001 0.000 0.318 128 F C -2.975 172.922 175.800 0.162 0.000 1.155 128 F CA -1.885 56.303 58.000 0.312 0.000 0.967 128 F CB 1.873 40.973 39.000 0.167 0.000 1.236 128 F HN 0.599 nan 8.300 nan 0.000 0.455 129 P HA 0.438 nan 4.420 nan 0.000 0.289 129 P C -1.200 176.065 177.300 -0.058 0.000 1.300 129 P CA -0.324 62.212 63.100 -0.939 0.000 0.828 129 P CB 1.361 32.354 31.700 -1.179 0.000 1.235 130 W N -0.883 120.443 121.300 0.043 0.000 2.190 130 W HA 0.247 4.906 4.660 -0.001 0.000 0.337 130 W C 0.690 177.305 176.519 0.159 0.000 0.911 130 W CA -0.211 57.281 57.345 0.245 0.000 1.925 130 W CB -0.854 28.745 29.460 0.231 0.000 1.134 130 W HN 0.177 nan 8.180 nan 0.000 0.536 131 D N 0.664 120.991 120.400 -0.121 0.000 2.144 131 D HA -0.256 4.384 4.640 -0.001 0.000 0.199 131 D C 1.434 177.769 176.300 0.059 0.000 0.984 131 D CA 1.514 55.478 54.000 -0.061 0.000 0.834 131 D CB -0.367 40.330 40.800 -0.172 0.000 0.955 131 D HN 0.228 nan 8.370 nan 0.000 0.465 132 Q N 0.556 120.397 119.800 0.068 0.000 2.096 132 Q HA -0.060 4.279 4.340 -0.001 0.000 0.197 132 Q C 1.794 177.857 176.000 0.105 0.000 0.964 132 Q CA 0.871 56.716 55.803 0.069 0.000 0.838 132 Q CB -0.394 28.373 28.738 0.047 0.000 0.906 132 Q HN 0.379 nan 8.270 nan 0.000 0.444 133 D N 1.257 121.770 120.400 0.188 0.000 2.149 133 D HA -0.179 4.460 4.640 -0.001 0.000 0.194 133 D C 1.360 177.700 176.300 0.067 0.000 1.001 133 D CA 1.416 55.496 54.000 0.133 0.000 0.849 133 D CB -0.192 40.774 40.800 0.277 0.000 0.939 133 D HN 0.241 nan 8.370 nan 0.000 0.449 134 D N -0.551 119.990 120.400 0.235 0.000 2.348 134 D HA -0.020 4.620 4.640 -0.001 0.000 0.216 134 D C 1.797 178.146 176.300 0.083 0.000 0.970 134 D CA 0.230 54.362 54.000 0.220 0.000 0.889 134 D CB 0.012 41.022 40.800 0.350 0.000 0.912 134 D HN 0.181 nan 8.370 nan 0.000 0.524 135 L N -0.810 120.441 121.223 0.046 0.000 2.529 135 L HA 0.061 4.400 4.340 -0.001 0.000 0.223 135 L C 2.123 178.965 176.870 -0.047 0.000 1.113 135 L CA -0.087 54.751 54.840 -0.003 0.000 0.861 135 L CB 0.241 42.301 42.059 0.001 0.000 1.012 135 L HN -0.059 nan 8.230 nan 0.000 0.461 136 V N 0.639 120.518 119.914 -0.058 0.000 2.332 136 V HA -0.325 3.794 4.120 -0.001 0.000 0.248 136 V C 2.812 178.804 176.094 -0.169 0.000 1.055 136 V CA 2.016 64.255 62.300 -0.102 0.000 1.038 136 V CB -0.775 30.992 31.823 -0.093 0.000 0.651 136 V HN 0.516 nan 8.190 nan 0.000 0.450 137 A N -0.737 121.981 122.820 -0.169 0.000 1.877 137 A HA -0.324 3.996 4.320 -0.001 0.000 0.216 137 A C 2.272 179.718 177.584 -0.230 0.000 1.186 137 A CA 2.217 54.115 52.037 -0.233 0.000 0.620 137 A CB -0.575 18.301 19.000 -0.206 0.000 0.822 137 A HN 0.609 nan 8.150 nan 0.000 0.443 138 Q N -0.288 119.416 119.800 -0.160 0.000 2.079 138 Q HA -0.190 4.150 4.340 -0.001 0.000 0.200 138 Q C 1.947 177.863 176.000 -0.140 0.000 0.974 138 Q CA 1.820 57.540 55.803 -0.138 0.000 0.840 138 Q CB -0.115 28.566 28.738 -0.095 0.000 0.898 138 Q HN 0.685 nan 8.270 nan 0.000 0.430 139 K N 0.090 120.405 120.400 -0.141 0.000 2.097 139 K HA -0.084 4.235 4.320 -0.001 0.000 0.205 139 K C 2.055 178.525 176.600 -0.218 0.000 1.050 139 K CA 1.273 57.478 56.287 -0.137 0.000 0.938 139 K CB -0.040 32.397 32.500 -0.105 0.000 0.718 139 K HN 0.277 nan 8.250 nan 0.000 0.442 140 I N 0.774 121.144 120.570 -0.334 0.000 2.252 140 I HA -0.339 3.830 4.170 -0.001 0.000 0.245 140 I C 2.345 178.275 176.117 -0.311 0.000 1.102 140 I CA 0.874 61.840 61.300 -0.557 0.000 1.385 140 I CB -0.348 37.138 38.000 -0.857 0.000 1.064 140 I HN 0.257 nan 8.210 nan 0.000 0.414 141 C N 0.552 119.731 119.300 -0.202 0.000 2.413 141 C HA -0.139 4.321 4.460 -0.001 0.000 0.276 141 C C 2.741 177.728 174.990 -0.005 0.000 1.248 141 C CA 0.656 59.643 59.018 -0.051 0.000 1.742 141 C CB -0.956 26.727 27.740 -0.096 0.000 2.017 141 C HN 0.482 nan 8.230 nan 0.000 0.481 142 E N 0.742 120.914 120.200 -0.046 0.000 2.058 142 E HA -0.169 4.180 4.350 -0.001 0.000 0.194 142 E C 1.958 178.611 176.600 0.089 0.000 0.997 142 E CA 1.280 57.678 56.400 -0.004 0.000 0.801 142 E CB -0.466 29.213 29.700 -0.035 0.000 0.746 142 E HN 0.661 nan 8.360 nan 0.000 0.450 143 I N 1.433 122.018 120.570 0.025 0.000 2.194 143 I HA -0.249 3.920 4.170 -0.001 0.000 0.246 143 I C 1.966 178.191 176.117 0.179 0.000 1.093 143 I CA 1.226 62.575 61.300 0.082 0.000 1.355 143 I CB -0.137 37.798 38.000 -0.108 0.000 1.046 143 I HN -0.024 nan 8.210 nan 0.000 0.413 144 E N -0.485 119.806 120.200 0.150 0.000 2.502 144 E HA -0.077 4.272 4.350 -0.001 0.000 0.194 144 E C -0.166 176.554 176.600 0.201 0.000 1.062 144 E CA 0.164 56.657 56.400 0.156 0.000 0.867 144 E CB -0.208 29.594 29.700 0.170 0.000 0.888 144 E HN 0.433 nan 8.360 nan 0.000 0.510 145 H N -1.374 117.726 119.070 0.050 0.000 2.791 145 H HA -0.148 4.407 4.556 -0.001 0.000 0.302 145 H C -0.139 175.210 175.328 0.035 0.000 1.198 145 H CA 0.625 56.694 56.048 0.034 0.000 1.145 145 H CB -2.445 27.340 29.762 0.039 0.000 1.385 145 H HN 0.081 nan 8.280 nan 0.000 0.409 146 V N -0.855 119.146 119.914 0.146 0.000 2.459 146 V HA 0.522 4.641 4.120 -0.001 0.000 0.295 146 V C 0.324 176.426 176.094 0.013 0.000 1.029 146 V CA -0.928 61.436 62.300 0.106 0.000 0.874 146 V CB 2.076 34.016 31.823 0.195 0.000 0.985 146 V HN 0.137 nan 8.190 nan 0.000 0.438 147 D N 4.072 124.446 120.400 -0.044 0.000 2.362 147 D HA 0.511 5.150 4.640 -0.001 0.000 0.242 147 D C 0.228 176.404 176.300 -0.207 0.000 1.132 147 D CA 0.477 54.391 54.000 -0.143 0.000 0.907 147 D CB 1.621 42.307 40.800 -0.191 0.000 1.195 147 D HN 1.020 nan 8.370 nan 0.000 0.429 148 S N 0.198 115.740 115.700 -0.263 0.000 2.569 148 S HA 0.570 5.040 4.470 -0.001 0.000 0.280 148 S C -1.254 173.150 174.600 -0.327 0.000 1.111 148 S CA -0.945 57.104 58.200 -0.251 0.000 0.887 148 S CB 0.880 63.973 63.200 -0.179 0.000 1.095 148 S HN 0.285 nan 8.310 nan 0.000 0.476 149 Y N 0.625 120.825 120.300 -0.167 0.000 2.335 149 Y HA 0.652 5.201 4.550 -0.001 0.000 0.339 149 Y C 0.472 176.269 175.900 -0.171 0.000 0.987 149 Y CA -0.694 57.344 58.100 -0.103 0.000 1.140 149 Y CB 1.227 39.697 38.460 0.015 0.000 1.173 149 Y HN 0.735 nan 8.280 nan 0.000 0.486 150 R N 1.713 122.221 120.500 0.014 0.000 2.265 150 R HA 0.319 4.658 4.340 -0.001 0.000 0.319 150 R C -0.445 175.830 176.300 -0.042 0.000 1.006 150 R CA -0.527 55.544 56.100 -0.048 0.000 0.880 150 R CB 0.478 30.762 30.300 -0.027 0.000 1.077 150 R HN 0.695 nan 8.270 nan 0.000 0.454 151 T N 1.525 116.014 114.554 -0.109 0.000 3.364 151 T HA 0.227 4.577 4.350 -0.001 0.000 0.323 151 T C -0.441 174.310 174.700 0.084 0.000 1.323 151 T CA -0.937 61.112 62.100 -0.085 0.000 1.073 151 T CB -0.201 68.598 68.868 -0.115 0.000 1.150 151 T HN 0.454 nan 8.240 nan 0.000 0.727 152 D N 3.665 124.111 120.400 0.077 0.000 2.533 152 D HA 0.048 4.688 4.640 -0.001 0.000 0.236 152 D C 0.776 177.152 176.300 0.128 0.000 1.137 152 D CA 0.763 54.817 54.000 0.090 0.000 0.867 152 D CB 0.311 41.156 40.800 0.075 0.000 1.170 152 D HN 0.597 nan 8.370 nan 0.000 0.474 153 D N 0.703 121.175 120.400 0.119 0.000 2.983 153 D HA -0.284 4.356 4.640 -0.001 0.000 0.225 153 D C -0.193 176.225 176.300 0.198 0.000 1.174 153 D CA 0.749 54.824 54.000 0.125 0.000 0.831 153 D CB -1.570 39.294 40.800 0.106 0.000 1.104 153 D HN 0.405 nan 8.370 nan 0.000 0.421 154 F N 0.792 120.761 119.950 0.031 0.000 2.496 154 F HA 0.412 4.939 4.527 -0.001 0.000 0.341 154 F C -0.414 175.408 175.800 0.037 0.000 1.134 154 F CA -0.843 57.175 58.000 0.030 0.000 0.968 154 F CB 1.212 40.234 39.000 0.036 0.000 1.205 154 F HN -0.278 nan 8.300 nan 0.000 0.436 155 V N 7.198 126.779 119.914 -0.555 0.000 2.465 155 V HA 0.533 4.652 4.120 -0.001 0.000 0.279 155 V C -0.597 175.014 176.094 -0.805 0.000 1.045 155 V CA -0.372 61.624 62.300 -0.507 0.000 0.938 155 V CB 1.230 32.822 31.823 -0.384 0.000 0.986 155 V HN 0.679 nan 8.190 nan 0.000 0.467 156 L N 4.757 125.652 121.223 -0.547 0.000 2.582 156 L HA 0.657 4.996 4.340 -0.001 0.000 0.257 156 L C -1.151 175.476 176.870 -0.405 0.000 0.974 156 L CA -0.248 54.211 54.840 -0.635 0.000 0.851 156 L CB 2.684 44.086 42.059 -1.095 0.000 1.424 156 L HN 0.672 nan 8.230 nan 0.000 0.412 157 E N 0.942 120.952 120.200 -0.318 0.000 2.238 157 E HA 0.562 4.911 4.350 -0.001 0.000 0.267 157 E C 0.644 177.073 176.600 -0.285 0.000 0.887 157 E CA -0.009 56.312 56.400 -0.131 0.000 0.769 157 E CB 1.727 31.494 29.700 0.112 0.000 1.187 157 E HN 0.690 nan 8.360 nan 0.000 0.416 158 G N 1.851 110.544 108.800 -0.179 0.000 2.475 158 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.220 158 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.220 158 G C 1.228 175.660 174.900 -0.780 0.000 1.125 158 G CA 0.744 45.573 45.100 -0.451 0.000 0.755 158 G HN 0.627 nan 8.290 nan 0.000 0.565 159 G N 0.391 108.910 108.800 -0.468 0.000 2.598 159 G HA2 0.016 3.975 3.960 -0.001 0.000 0.215 159 G HA3 0.016 3.975 3.960 -0.001 0.000 0.215 159 G C 1.892 176.229 174.900 -0.939 0.000 1.131 159 G CA 1.313 46.121 45.100 -0.487 0.000 0.785 159 G HN 0.677 nan 8.290 nan 0.000 0.539 160 S N -0.309 114.756 115.700 -1.060 0.000 2.593 160 S HA 0.406 4.875 4.470 -0.001 0.000 0.217 160 S C 0.363 174.776 174.600 -0.310 0.000 0.966 160 S CA -0.429 57.335 58.200 -0.726 0.000 0.914 160 S CB -0.359 62.590 63.200 -0.418 0.000 0.776 160 S HN 0.506 nan 8.310 nan 0.000 0.523 161 F N -1.034 118.704 119.950 -0.354 0.000 2.645 161 F HA 0.768 5.294 4.527 -0.001 0.000 0.310 161 F C -0.938 174.735 175.800 -0.212 0.000 1.102 161 F CA -1.363 56.500 58.000 -0.228 0.000 0.952 161 F CB 0.746 39.633 39.000 -0.190 0.000 1.326 161 F HN -0.100 nan 8.300 nan 0.000 0.456 162 H N 0.990 120.233 119.070 0.289 0.000 2.806 162 H HA 0.701 5.256 4.556 -0.001 0.000 0.367 162 H C -1.133 174.508 175.328 0.522 0.000 1.136 162 H CA -0.723 55.520 56.048 0.326 0.000 1.178 162 H CB 2.371 32.263 29.762 0.218 0.000 1.718 162 H HN 0.819 nan 8.280 nan 0.000 0.540 163 V N 0.273 120.535 119.914 0.580 0.000 2.815 163 V HA 0.343 4.462 4.120 -0.001 0.000 0.314 163 V C 0.653 176.687 176.094 -0.100 0.000 1.064 163 V CA -0.843 61.601 62.300 0.240 0.000 0.952 163 V CB 2.144 34.081 31.823 0.190 0.000 1.020 163 V HN 0.799 nan 8.190 nan 0.000 0.439 164 D N 0.739 120.795 120.400 -0.573 0.000 2.350 164 D HA 0.212 4.851 4.640 -0.001 0.000 0.213 164 D C 1.410 177.663 176.300 -0.078 0.000 1.031 164 D CA 0.739 54.441 54.000 -0.497 0.000 0.861 164 D CB 0.395 40.636 40.800 -0.930 0.000 0.926 164 D HN 1.666 nan 8.370 nan 0.000 0.520 165 G N 0.396 109.137 108.800 -0.098 0.000 2.184 165 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.264 165 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.264 165 G C 0.551 175.444 174.900 -0.012 0.000 0.975 165 G CA 0.356 45.435 45.100 -0.036 0.000 0.642 165 G HN 0.472 nan 8.290 nan 0.000 0.536 166 Q N -1.050 118.726 119.800 -0.040 0.000 2.106 166 Q HA 0.456 4.795 4.340 -0.001 0.000 0.273 166 Q C 1.320 177.298 176.000 -0.037 0.000 0.853 166 Q CA 0.288 56.076 55.803 -0.025 0.000 1.118 166 Q CB 1.013 29.743 28.738 -0.014 0.000 1.240 166 Q HN 1.412 nan 8.270 nan 0.000 0.445 167 G N 0.596 109.372 108.800 -0.040 0.000 2.176 167 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.232 167 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.232 167 G C 0.202 175.084 174.900 -0.030 0.000 0.986 167 G CA 0.160 45.243 45.100 -0.029 0.000 0.643 167 G HN 0.280 nan 8.290 nan 0.000 0.522 168 T N -0.143 114.378 114.554 -0.055 0.000 2.863 168 T HA 0.693 5.042 4.350 -0.001 0.000 0.285 168 T C -0.608 174.102 174.700 0.016 0.000 1.009 168 T CA -0.072 62.019 62.100 -0.015 0.000 0.989 168 T CB 2.855 71.727 68.868 0.007 0.000 1.004 168 T HN 0.993 nan 8.240 nan 0.000 0.455 169 V N 3.699 123.655 119.914 0.069 0.000 2.823 169 V HA 0.725 4.844 4.120 -0.001 0.000 0.312 169 V C -1.327 174.853 176.094 0.144 0.000 1.072 169 V CA -1.030 61.349 62.300 0.132 0.000 0.937 169 V CB 1.872 33.685 31.823 -0.017 0.000 1.013 169 V HN 0.827 nan 8.190 nan 0.000 0.430 170 L N 5.352 126.722 121.223 0.246 0.000 2.341 170 L HA 0.815 5.155 4.340 -0.001 0.000 0.278 170 L C -0.351 176.528 176.870 0.014 0.000 1.005 170 L CA 0.178 55.074 54.840 0.093 0.000 0.818 170 L CB 1.944 44.042 42.059 0.065 0.000 1.259 170 L HN 0.924 nan 8.230 nan 0.000 0.418 171 T N 1.236 115.720 114.554 -0.116 0.000 2.645 171 T HA 0.570 4.919 4.350 -0.001 0.000 0.300 171 T C -1.070 173.628 174.700 -0.003 0.000 1.210 171 T CA -0.044 61.988 62.100 -0.113 0.000 1.034 171 T CB 1.907 70.612 68.868 -0.273 0.000 1.537 171 T HN 0.711 nan 8.240 nan 0.000 0.492 172 T N -0.319 114.294 114.554 0.099 0.000 2.841 172 T HA 0.535 4.884 4.350 -0.001 0.000 0.283 172 T C 0.771 175.722 174.700 0.419 0.000 1.000 172 T CA -0.650 61.588 62.100 0.230 0.000 0.977 172 T CB 1.724 70.671 68.868 0.132 0.000 0.979 172 T HN 0.648 nan 8.240 nan 0.000 0.446 173 E N 1.363 121.828 120.200 0.442 0.000 2.085 173 E HA -0.184 4.165 4.350 -0.001 0.000 0.194 173 E C 1.892 178.566 176.600 0.125 0.000 0.994 173 E CA 1.175 57.709 56.400 0.223 0.000 0.801 173 E CB -0.166 29.541 29.700 0.011 0.000 0.743 173 E HN 0.766 nan 8.360 nan 0.000 0.453 174 M N 0.519 120.180 119.600 0.102 0.000 2.144 174 M HA -0.223 4.257 4.480 -0.001 0.000 0.260 174 M C 2.385 178.723 176.300 0.062 0.000 1.067 174 M CA 1.524 56.858 55.300 0.056 0.000 1.095 174 M CB -0.164 32.461 32.600 0.041 0.000 1.365 174 M HN 0.319 nan 8.290 nan 0.000 0.406 175 C N 0.336 119.700 119.300 0.106 0.000 2.631 175 C HA 0.016 4.476 4.460 -0.001 0.000 0.283 175 C C 2.513 177.561 174.990 0.097 0.000 1.295 175 C CA 0.389 59.470 59.018 0.105 0.000 1.697 175 C CB -1.016 26.820 27.740 0.161 0.000 2.128 175 C HN 0.645 nan 8.230 nan 0.000 0.503 176 L N 0.805 122.130 121.223 0.170 0.000 2.217 176 L HA -0.017 4.322 4.340 -0.001 0.000 0.211 176 L C 1.745 178.693 176.870 0.131 0.000 1.107 176 L CA 0.758 55.703 54.840 0.174 0.000 0.783 176 L CB -0.554 41.711 42.059 0.343 0.000 0.919 176 L HN 0.340 nan 8.230 nan 0.000 0.442 177 L N -0.349 120.929 121.223 0.092 0.000 2.611 177 L HA 0.099 4.438 4.340 -0.001 0.000 0.229 177 L C 1.407 178.273 176.870 -0.007 0.000 1.137 177 L CA 0.294 55.139 54.840 0.008 0.000 0.901 177 L CB -0.934 41.079 42.059 -0.076 0.000 1.098 177 L HN 0.170 nan 8.230 nan 0.000 0.456 178 S N -1.808 113.892 115.700 -0.001 0.000 2.592 178 S HA 0.073 4.542 4.470 -0.001 0.000 0.271 178 S C 1.248 175.829 174.600 -0.032 0.000 1.326 178 S CA -0.434 57.754 58.200 -0.020 0.000 1.024 178 S CB 1.198 64.385 63.200 -0.023 0.000 0.921 178 S HN 0.341 nan 8.310 nan 0.000 0.527 179 E N 1.981 122.160 120.200 -0.035 0.000 2.160 179 E HA -0.122 4.227 4.350 -0.001 0.000 0.195 179 E C 1.719 178.288 176.600 -0.051 0.000 0.991 179 E CA 1.161 57.539 56.400 -0.036 0.000 0.810 179 E CB -0.791 28.889 29.700 -0.033 0.000 0.742 179 E HN 0.936 nan 8.360 nan 0.000 0.466 180 G N -0.118 108.640 108.800 -0.071 0.000 2.920 180 G HA2 -0.076 3.883 3.960 -0.001 0.000 0.208 180 G HA3 -0.076 3.883 3.960 -0.001 0.000 0.208 180 G C 1.288 176.101 174.900 -0.146 0.000 1.159 180 G CA -0.220 44.817 45.100 -0.106 0.000 0.784 180 G HN -0.018 nan 8.290 nan 0.000 0.535 181 R N 0.578 121.005 120.500 -0.121 0.000 1.864 181 R HA 0.173 4.512 4.340 -0.001 0.000 0.174 181 R C -0.008 176.218 176.300 -0.124 0.000 1.773 181 R CA 0.390 56.395 56.100 -0.159 0.000 1.381 181 R CB -0.887 29.328 30.300 -0.140 0.000 1.066 181 R HN 0.189 nan 8.270 nan 0.000 0.482 182 N N 1.870 120.532 118.700 -0.063 0.000 2.757 182 N HA 0.199 4.939 4.740 -0.001 0.000 0.296 182 N C -2.193 173.335 175.510 0.029 0.000 1.874 182 N CA -0.790 52.262 53.050 0.004 0.000 0.885 182 N CB 1.623 40.159 38.487 0.083 0.000 1.242 182 N HN 0.108 nan 8.380 nan 0.000 0.488 183 P HA -0.222 nan 4.420 nan 0.000 0.225 183 P C 1.030 178.340 177.300 0.017 0.000 1.148 183 P CA 1.161 64.264 63.100 0.005 0.000 0.779 183 P CB 0.388 32.084 31.700 -0.007 0.000 0.780 184 Q N -0.146 119.672 119.800 0.030 0.000 2.378 184 Q HA -0.003 4.336 4.340 -0.001 0.000 0.205 184 Q C 0.717 176.743 176.000 0.044 0.000 0.954 184 Q CA 0.604 56.428 55.803 0.034 0.000 0.901 184 Q CB -0.641 28.122 28.738 0.042 0.000 0.981 184 Q HN 0.315 nan 8.270 nan 0.000 0.483 185 L N 2.863 124.123 121.223 0.063 0.000 2.325 185 L HA 0.280 4.619 4.340 -0.001 0.000 0.279 185 L C 0.535 177.437 176.870 0.054 0.000 1.054 185 L CA -0.727 54.158 54.840 0.074 0.000 0.804 185 L CB 1.602 43.740 42.059 0.131 0.000 1.200 185 L HN 0.099 nan 8.230 nan 0.000 0.436 186 S N 1.586 117.310 115.700 0.040 0.000 2.600 186 S HA 0.082 4.551 4.470 -0.001 0.000 0.265 186 S C 0.960 175.579 174.600 0.032 0.000 1.325 186 S CA -0.487 57.724 58.200 0.017 0.000 1.002 186 S CB 1.218 64.424 63.200 0.009 0.000 0.921 186 S HN 0.746 nan 8.310 nan 0.000 0.554 187 K N 0.659 121.047 120.400 -0.020 0.000 2.074 187 K HA -0.203 4.117 4.320 -0.001 0.000 0.209 187 K C 1.677 178.334 176.600 0.095 0.000 1.048 187 K CA 2.026 58.292 56.287 -0.034 0.000 0.926 187 K CB -0.326 32.034 32.500 -0.234 0.000 0.713 187 K HN 0.719 nan 8.250 nan 0.000 0.444 188 E N 0.246 120.480 120.200 0.057 0.000 2.110 188 E HA -0.131 4.218 4.350 -0.001 0.000 0.193 188 E C 1.815 178.463 176.600 0.080 0.000 0.988 188 E CA 1.313 57.762 56.400 0.082 0.000 0.804 188 E CB -0.268 29.458 29.700 0.044 0.000 0.745 188 E HN 0.448 nan 8.360 nan 0.000 0.458 189 A N 0.539 123.396 122.820 0.062 0.000 1.933 189 A HA -0.144 4.175 4.320 -0.001 0.000 0.218 189 A C 2.232 179.842 177.584 0.043 0.000 1.175 189 A CA 1.149 53.211 52.037 0.042 0.000 0.628 189 A CB -0.604 18.419 19.000 0.039 0.000 0.814 189 A HN 0.202 nan 8.150 nan 0.000 0.444 190 I N -0.500 120.148 120.570 0.129 0.000 2.252 190 I HA -0.244 3.925 4.170 -0.001 0.000 0.245 190 I C 2.455 178.666 176.117 0.157 0.000 1.102 190 I CA 1.448 62.868 61.300 0.200 0.000 1.385 190 I CB -0.452 37.760 38.000 0.352 0.000 1.064 190 I HN 0.410 nan 8.210 nan 0.000 0.414 191 E N 0.302 120.636 120.200 0.223 0.000 2.070 191 E HA -0.346 4.003 4.350 -0.001 0.000 0.197 191 E C 2.112 178.735 176.600 0.039 0.000 1.004 191 E CA 1.595 58.087 56.400 0.152 0.000 0.805 191 E CB -0.157 29.671 29.700 0.215 0.000 0.744 191 E HN 0.342 nan 8.360 nan 0.000 0.451 192 Q N 1.014 120.826 119.800 0.020 0.000 2.124 192 Q HA -0.151 4.189 4.340 -0.001 0.000 0.202 192 Q C 1.751 177.711 176.000 -0.066 0.000 0.977 192 Q CA 1.418 57.206 55.803 -0.025 0.000 0.850 192 Q CB 0.151 28.875 28.738 -0.023 0.000 0.901 192 Q HN -0.003 nan 8.270 nan 0.000 0.429 193 K N -0.043 120.279 120.400 -0.131 0.000 2.057 193 K HA -0.068 4.251 4.320 -0.001 0.000 0.206 193 K C 2.101 178.699 176.600 -0.003 0.000 1.050 193 K CA 1.044 57.209 56.287 -0.203 0.000 0.935 193 K CB -0.434 31.491 32.500 -0.958 0.000 0.715 193 K HN 0.318 nan 8.250 nan 0.000 0.439 194 L N 0.388 121.585 121.223 -0.043 0.000 2.046 194 L HA -0.241 4.098 4.340 -0.001 0.000 0.208 194 L C 2.755 179.601 176.870 -0.041 0.000 1.077 194 L CA 1.060 55.869 54.840 -0.051 0.000 0.747 194 L CB -0.658 41.315 42.059 -0.142 0.000 0.896 194 L HN 0.166 nan 8.230 nan 0.000 0.432 195 C N -0.100 119.169 119.300 -0.051 0.000 2.432 195 C HA -0.170 4.289 4.460 -0.001 0.000 0.277 195 C C 2.465 177.399 174.990 -0.094 0.000 1.249 195 C CA 0.702 59.683 59.018 -0.061 0.000 1.725 195 C CB -0.779 26.931 27.740 -0.050 0.000 2.028 195 C HN 0.550 nan 8.230 nan 0.000 0.477 196 D N -0.790 119.530 120.400 -0.135 0.000 2.117 196 D HA -0.088 4.551 4.640 -0.001 0.000 0.198 196 D C 1.711 177.724 176.300 -0.480 0.000 0.982 196 D CA 1.512 55.319 54.000 -0.322 0.000 0.828 196 D CB -0.296 40.245 40.800 -0.430 0.000 0.967 196 D HN 0.599 nan 8.370 nan 0.000 0.464 197 Y N -0.522 119.714 120.300 -0.108 0.000 2.476 197 Y HA 0.061 4.610 4.550 -0.001 0.000 0.283 197 Y C 1.796 177.651 175.900 -0.076 0.000 1.109 197 Y CA 0.067 58.084 58.100 -0.138 0.000 1.246 197 Y CB 0.383 38.831 38.460 -0.020 0.000 1.068 197 Y HN -0.094 nan 8.280 nan 0.000 0.552 198 L N -0.408 120.862 121.223 0.079 0.000 2.477 198 L HA 0.073 4.413 4.340 -0.001 0.000 0.220 198 L C 0.298 177.171 176.870 0.004 0.000 1.106 198 L CA 0.500 55.362 54.840 0.037 0.000 0.851 198 L CB -1.527 40.504 42.059 -0.047 0.000 0.994 198 L HN 0.311 nan 8.230 nan 0.000 0.462 199 N N 0.156 118.832 118.700 -0.039 0.000 2.699 199 N HA -0.134 4.605 4.740 -0.001 0.000 0.257 199 N C -0.474 175.019 175.510 -0.027 0.000 1.077 199 N CA 0.347 53.374 53.050 -0.038 0.000 0.702 199 N CB -0.386 38.095 38.487 -0.010 0.000 0.886 199 N HN 0.152 nan 8.380 nan 0.000 0.549 200 V N -1.448 118.443 119.914 -0.038 0.000 3.126 200 V HA 0.673 4.793 4.120 -0.001 0.000 0.314 200 V C 0.841 176.917 176.094 -0.030 0.000 1.138 200 V CA 0.176 62.457 62.300 -0.033 0.000 1.034 200 V CB 1.946 33.746 31.823 -0.039 0.000 1.075 200 V HN 0.412 nan 8.190 nan 0.000 0.442 201 E N 0.251 120.439 120.200 -0.019 0.000 2.571 201 E HA 0.338 4.688 4.350 -0.001 0.000 0.222 201 E C 0.272 176.872 176.600 0.001 0.000 0.904 201 E CA -0.448 55.946 56.400 -0.010 0.000 1.157 201 E CB 0.925 30.621 29.700 -0.006 0.000 1.158 201 E HN 0.650 nan 8.360 nan 0.000 0.540 202 K N 1.488 121.887 120.400 -0.000 0.000 2.471 202 K HA 0.399 4.719 4.320 -0.001 0.000 0.252 202 K C -1.594 174.999 176.600 -0.011 0.000 0.938 202 K CA -0.728 55.566 56.287 0.012 0.000 0.796 202 K CB 2.428 34.945 32.500 0.028 0.000 1.161 202 K HN -0.058 nan 8.250 nan 0.000 0.425 203 V N 5.976 125.872 119.914 -0.030 0.000 2.370 203 V HA 0.345 4.464 4.120 -0.001 0.000 0.283 203 V C -0.233 175.759 176.094 -0.170 0.000 1.023 203 V CA -0.798 61.399 62.300 -0.171 0.000 0.857 203 V CB 1.141 32.800 31.823 -0.274 0.000 0.985 203 V HN 0.670 nan 8.190 nan 0.000 0.443 204 L N 4.813 125.935 121.223 -0.169 0.000 2.265 204 L HA 0.436 4.775 4.340 -0.001 0.000 0.289 204 L C -0.901 175.896 176.870 -0.121 0.000 1.033 204 L CA -0.176 54.635 54.840 -0.049 0.000 0.814 204 L CB 1.065 43.144 42.059 0.034 0.000 1.203 204 L HN 0.632 nan 8.230 nan 0.000 0.423 205 W N 5.067 126.393 121.300 0.043 0.000 2.291 205 W HA 0.483 5.143 4.660 -0.001 0.000 0.312 205 W C -0.099 176.433 176.519 0.021 0.000 1.061 205 W CA -0.375 56.990 57.345 0.034 0.000 1.296 205 W CB 0.891 30.367 29.460 0.027 0.000 1.223 205 W HN 0.302 nan 8.180 nan 0.000 0.421 206 L N 2.703 124.063 121.223 0.228 0.000 2.475 206 L HA 0.516 4.856 4.340 -0.001 0.000 0.253 206 L C 1.297 178.282 176.870 0.191 0.000 1.198 206 L CA -0.069 54.865 54.840 0.158 0.000 0.814 206 L CB 0.243 42.355 42.059 0.089 0.000 1.134 206 L HN 0.660 nan 8.230 nan 0.000 0.478 207 G N -0.460 108.410 108.800 0.117 0.000 2.549 207 G HA2 0.024 3.983 3.960 -0.001 0.000 0.219 207 G HA3 0.024 3.983 3.960 -0.001 0.000 0.219 207 G C -0.244 174.701 174.900 0.076 0.000 1.677 207 G CA -0.135 45.019 45.100 0.089 0.000 0.929 207 G HN 0.554 nan 8.290 nan 0.000 0.549 208 D N 0.793 121.222 120.400 0.048 0.000 2.345 208 D HA 0.483 5.123 4.640 -0.001 0.000 0.247 208 D C 0.742 177.058 176.300 0.027 0.000 1.108 208 D CA 0.165 54.185 54.000 0.034 0.000 0.894 208 D CB 1.449 42.263 40.800 0.023 0.000 1.203 208 D HN 0.274 nan 8.370 nan 0.000 0.430 209 G N 0.014 108.823 108.800 0.015 0.000 2.531 209 G HA2 0.439 4.399 3.960 -0.001 0.000 0.281 209 G HA3 0.439 4.399 3.960 -0.001 0.000 0.281 209 G C 0.896 175.769 174.900 -0.046 0.000 1.382 209 G CA -0.594 44.495 45.100 -0.017 0.000 1.045 209 G HN 0.568 nan 8.290 nan 0.000 0.533 210 I N -2.874 117.628 120.570 -0.114 0.000 4.018 210 I HA 0.327 4.496 4.170 -0.001 0.000 0.337 210 I C -0.274 175.778 176.117 -0.108 0.000 1.327 210 I CA -0.111 61.098 61.300 -0.151 0.000 1.100 210 I CB 0.689 38.406 38.000 -0.472 0.000 1.025 210 I HN 0.216 nan 8.210 nan 0.000 0.396 211 D N 1.398 121.728 120.400 -0.117 0.000 2.607 211 D HA 0.237 4.876 4.640 -0.001 0.000 0.318 211 D C -1.904 174.328 176.300 -0.112 0.000 1.212 211 D CA -1.845 52.085 54.000 -0.118 0.000 0.861 211 D CB 0.629 41.316 40.800 -0.187 0.000 1.064 211 D HN 0.117 nan 8.370 nan 0.000 0.500 212 P HA -0.161 nan 4.420 nan 0.000 0.218 212 P C 0.939 178.190 177.300 -0.083 0.000 1.148 212 P CA 1.178 64.242 63.100 -0.060 0.000 0.822 212 P CB 0.522 32.203 31.700 -0.031 0.000 0.784 213 E N -0.407 119.740 120.200 -0.089 0.000 2.299 213 E HA -0.076 4.273 4.350 -0.001 0.000 0.193 213 E C 1.760 178.267 176.600 -0.155 0.000 0.998 213 E CA 0.602 56.944 56.400 -0.097 0.000 0.851 213 E CB 0.106 29.763 29.700 -0.072 0.000 0.795 213 E HN 0.343 nan 8.360 nan 0.000 0.492 214 E N 0.998 121.068 120.200 -0.217 0.000 2.066 214 E HA -0.041 4.308 4.350 -0.001 0.000 0.207 214 E C 1.796 178.116 176.600 -0.466 0.000 0.937 214 E CA 1.606 57.793 56.400 -0.354 0.000 0.906 214 E CB -0.151 29.314 29.700 -0.392 0.000 0.986 214 E HN 0.115 nan 8.360 nan 0.000 0.490 215 T N -1.525 112.704 114.554 -0.542 0.000 3.107 215 T HA 0.177 4.526 4.350 -0.001 0.000 0.249 215 T C -0.015 174.516 174.700 -0.283 0.000 1.096 215 T CA 0.275 62.001 62.100 -0.624 0.000 1.012 215 T CB -0.380 67.797 68.868 -1.153 0.000 0.977 215 T HN 0.341 nan 8.240 nan 0.000 0.527 216 N N 1.251 119.840 118.700 -0.186 0.000 2.780 216 N HA -0.153 4.586 4.740 -0.001 0.000 0.248 216 N C 0.657 176.149 175.510 -0.030 0.000 1.102 216 N CA 0.507 53.509 53.050 -0.079 0.000 0.697 216 N CB -1.692 36.772 38.487 -0.037 0.000 1.028 216 N HN 1.022 nan 8.380 nan 0.000 0.554 217 G N 0.308 109.070 108.800 -0.063 0.000 2.255 217 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.239 217 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.239 217 G C -0.127 174.819 174.900 0.076 0.000 1.083 217 G CA 0.142 45.235 45.100 -0.011 0.000 0.826 217 G HN 0.792 nan 8.290 nan 0.000 0.493 218 H N -0.931 118.094 119.070 -0.074 0.000 3.094 218 H HA 0.133 4.688 4.556 -0.001 0.000 0.320 218 H C 1.683 176.965 175.328 -0.076 0.000 1.000 218 H CA 0.294 56.302 56.048 -0.068 0.000 1.413 218 H CB 1.601 31.317 29.762 -0.076 0.000 1.405 218 H HN 0.145 nan 8.280 nan 0.000 0.586 219 V N 3.463 123.367 119.914 -0.016 0.000 2.568 219 V HA -0.256 3.863 4.120 -0.001 0.000 0.253 219 V C 1.763 177.834 176.094 -0.039 0.000 1.072 219 V CA 2.385 64.665 62.300 -0.034 0.000 1.084 219 V CB -0.346 31.452 31.823 -0.042 0.000 0.676 219 V HN 0.886 nan 8.190 nan 0.000 0.469 220 D N -1.581 118.760 120.400 -0.099 0.000 2.378 220 D HA -0.125 4.514 4.640 -0.001 0.000 0.227 220 D C 1.317 177.580 176.300 -0.062 0.000 1.012 220 D CA 0.791 54.733 54.000 -0.098 0.000 0.905 220 D CB -0.374 40.323 40.800 -0.171 0.000 0.895 220 D HN 0.438 nan 8.370 nan 0.000 0.532 221 D N -0.427 119.946 120.400 -0.045 0.000 2.360 221 D HA 0.053 4.693 4.640 -0.001 0.000 0.210 221 D C 1.744 177.984 176.300 -0.101 0.000 1.047 221 D CA 0.149 54.098 54.000 -0.085 0.000 0.854 221 D CB 1.175 41.888 40.800 -0.145 0.000 0.936 221 D HN 0.182 nan 8.370 nan 0.000 0.514 222 V N -0.057 119.818 119.914 -0.064 0.000 2.854 222 V HA 0.459 4.578 4.120 -0.001 0.000 0.236 222 V C 0.654 176.743 176.094 -0.007 0.000 1.157 222 V CA 0.571 62.846 62.300 -0.041 0.000 1.187 222 V CB 0.553 32.358 31.823 -0.029 0.000 0.949 222 V HN 0.141 nan 8.190 nan 0.000 0.488 223 A N -0.591 122.216 122.820 -0.022 0.000 2.604 223 A HA 0.745 5.064 4.320 -0.001 0.000 0.295 223 A C -1.025 176.490 177.584 -0.115 0.000 1.067 223 A CA 0.013 52.020 52.037 -0.051 0.000 0.683 223 A CB 1.552 20.517 19.000 -0.058 0.000 1.281 223 A HN 0.824 nan 8.150 nan 0.000 0.407 224 C N -1.269 117.886 119.300 -0.242 0.000 3.318 224 C HA 0.897 5.356 4.460 -0.001 0.000 0.322 224 C C -1.200 173.566 174.990 -0.372 0.000 1.398 224 C CA -1.237 57.480 59.018 -0.502 0.000 1.339 224 C CB 0.249 27.504 27.740 -0.809 0.000 1.668 224 C HN 0.798 nan 8.230 nan 0.000 0.462 225 F N 1.967 121.842 119.950 -0.125 0.000 2.410 225 F HA 0.465 4.991 4.527 -0.001 0.000 0.348 225 F C 1.491 177.416 175.800 0.209 0.000 1.106 225 F CA -0.543 57.522 58.000 0.109 0.000 1.163 225 F CB 1.148 40.326 39.000 0.297 0.000 1.129 225 F HN 0.724 nan 8.300 nan 0.000 0.516 226 I N 0.400 121.114 120.570 0.240 0.000 3.035 226 I HA 0.559 4.728 4.170 -0.001 0.000 0.271 226 I C 0.631 176.599 176.117 -0.249 0.000 1.190 226 I CA 0.323 61.677 61.300 0.091 0.000 1.472 226 I CB 0.105 37.888 38.000 -0.361 0.000 1.116 226 I HN 0.443 nan 8.210 nan 0.000 0.443 227 A N 0.452 123.004 122.820 -0.447 0.000 2.566 227 A HA 0.659 4.978 4.320 -0.001 0.000 0.290 227 A C -2.964 174.356 177.584 -0.439 0.000 1.071 227 A CA -1.061 50.407 52.037 -0.949 0.000 0.658 227 A CB 0.002 18.705 19.000 -0.495 0.000 1.285 227 A HN -0.082 nan 8.150 nan 0.000 0.427 228 P HA 0.341 nan 4.420 nan 0.000 0.264 228 P C 1.010 178.301 177.300 -0.016 0.000 1.193 228 P CA 2.301 65.355 63.100 -0.077 0.000 0.763 228 P CB 0.592 32.275 31.700 -0.028 0.000 0.810 229 G N 1.873 110.719 108.800 0.077 0.000 2.179 229 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.260 229 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.260 229 G C -0.191 174.769 174.900 0.100 0.000 0.977 229 G CA -0.177 44.980 45.100 0.094 0.000 0.641 229 G HN 0.582 nan 8.290 nan 0.000 0.533 230 E N -0.423 119.862 120.200 0.141 0.000 2.263 230 E HA 0.545 4.894 4.350 -0.001 0.000 0.268 230 E C -0.122 176.551 176.600 0.122 0.000 0.884 230 E CA -0.559 55.891 56.400 0.084 0.000 0.766 230 E CB 2.857 32.574 29.700 0.029 0.000 1.196 230 E HN 0.748 nan 8.360 nan 0.000 0.416 231 V N -0.964 118.977 119.914 0.046 0.000 3.046 231 V HA 0.974 5.093 4.120 -0.001 0.000 0.316 231 V C -0.528 175.609 176.094 0.071 0.000 1.104 231 V CA -0.921 61.354 62.300 -0.043 0.000 1.006 231 V CB 1.725 33.409 31.823 -0.232 0.000 1.058 231 V HN 0.703 nan 8.190 nan 0.000 0.440 232 A N 1.220 124.075 122.820 0.057 0.000 2.340 232 A HA 0.864 5.183 4.320 -0.001 0.000 0.331 232 A C -0.528 177.114 177.584 0.096 0.000 1.140 232 A CA -0.353 51.765 52.037 0.136 0.000 0.801 232 A CB 1.448 20.564 19.000 0.193 0.000 1.234 232 A HN 1.760 nan 8.150 nan 0.000 0.469 233 C N 3.769 123.158 119.300 0.148 0.000 2.609 233 C HA 0.666 5.125 4.460 -0.001 0.000 0.313 233 C C 0.072 175.170 174.990 0.181 0.000 1.175 233 C CA -1.022 58.088 59.018 0.153 0.000 1.434 233 C CB -0.276 27.600 27.740 0.227 0.000 2.005 233 C HN 0.960 nan 8.230 nan 0.000 0.471 234 I N 3.012 123.676 120.570 0.156 0.000 2.872 234 I HA 0.366 4.535 4.170 -0.001 0.000 0.291 234 I C -0.982 175.267 176.117 0.220 0.000 1.216 234 I CA 0.412 61.816 61.300 0.174 0.000 1.424 234 I CB 0.311 38.377 38.000 0.110 0.000 1.351 234 I HN 0.743 nan 8.210 nan 0.000 0.592 235 Y N 3.402 123.729 120.300 0.046 0.000 2.513 235 Y HA 0.538 5.087 4.550 -0.001 0.000 0.340 235 Y C -0.549 175.377 175.900 0.043 0.000 1.055 235 Y CA -0.534 57.552 58.100 -0.023 0.000 1.020 235 Y CB 2.177 40.535 38.460 -0.171 0.000 1.301 235 Y HN 0.878 nan 8.280 nan 0.000 0.453 236 T N 3.937 118.208 114.554 -0.471 0.000 2.956 236 T HA 0.313 4.662 4.350 -0.001 0.000 0.312 236 T C -0.420 174.137 174.700 -0.237 0.000 1.151 236 T CA -0.499 61.493 62.100 -0.181 0.000 1.024 236 T CB 1.326 70.198 68.868 0.006 0.000 1.140 236 T HN 0.804 nan 8.240 nan 0.000 0.473 237 E N 1.731 121.936 120.200 0.008 0.000 2.474 237 E HA 0.055 4.405 4.350 -0.001 0.000 0.195 237 E C -0.370 176.277 176.600 0.079 0.000 1.039 237 E CA -0.155 56.322 56.400 0.129 0.000 0.881 237 E CB 0.410 30.193 29.700 0.139 0.000 0.970 237 E HN 0.510 nan 8.360 nan 0.000 0.486 238 D N 1.789 122.212 120.400 0.038 0.000 2.374 238 D HA 0.003 4.643 4.640 -0.001 0.000 0.240 238 D C 0.798 176.962 176.300 -0.227 0.000 1.229 238 D CA 0.181 54.135 54.000 -0.076 0.000 0.895 238 D CB 0.743 41.513 40.800 -0.050 0.000 1.046 238 D HN -0.049 nan 8.370 nan 0.000 0.498 239 Q N 2.330 121.824 119.800 -0.510 0.000 2.439 239 Q HA -0.075 4.265 4.340 -0.001 0.000 0.211 239 Q C 0.815 176.592 176.000 -0.371 0.000 0.978 239 Q CA 0.606 55.913 55.803 -0.827 0.000 0.897 239 Q CB 0.262 28.559 28.738 -0.736 0.000 0.956 239 Q HN 0.477 nan 8.270 nan 0.000 0.483 240 N N 0.153 118.718 118.700 -0.225 0.000 2.422 240 N HA -0.033 4.707 4.740 -0.001 0.000 0.181 240 N C 0.420 175.851 175.510 -0.133 0.000 1.080 240 N CA 0.140 53.101 53.050 -0.148 0.000 0.893 240 N CB 0.328 38.742 38.487 -0.122 0.000 0.973 240 N HN 0.001 nan 8.380 nan 0.000 0.456 241 S N 2.383 118.005 115.700 -0.130 0.000 2.549 241 S HA 0.086 4.555 4.470 -0.001 0.000 0.286 241 S C -1.259 173.253 174.600 -0.146 0.000 1.314 241 S CA -1.131 56.958 58.200 -0.184 0.000 1.062 241 S CB 1.049 64.161 63.200 -0.148 0.000 0.865 241 S HN 0.061 nan 8.310 nan 0.000 0.498 242 P HA -0.006 nan 4.420 nan 0.000 0.226 242 P C 0.569 177.949 177.300 0.132 0.000 1.153 242 P CA 0.879 63.927 63.100 -0.086 0.000 0.777 242 P CB -0.085 31.552 31.700 -0.107 0.000 0.794 243 F N -2.667 117.291 119.950 0.013 0.000 2.789 243 F HA 0.103 4.630 4.527 -0.001 0.000 0.300 243 F C 2.319 178.121 175.800 0.003 0.000 1.132 243 F CA -1.170 56.828 58.000 -0.003 0.000 1.404 243 F CB -1.804 37.183 39.000 -0.022 0.000 1.114 243 F HN -0.125 nan 8.300 nan 0.000 0.584 244 Y N 1.947 122.279 120.300 0.053 0.000 2.053 244 Y HA -0.273 4.276 4.550 -0.001 0.000 0.277 244 Y C 2.372 178.263 175.900 -0.015 0.000 1.159 244 Y CA 2.193 60.277 58.100 -0.026 0.000 1.125 244 Y CB -0.164 38.260 38.460 -0.060 0.000 0.969 244 Y HN -0.094 nan 8.280 nan 0.000 0.492 245 E N 0.231 120.446 120.200 0.025 0.000 2.077 245 E HA -0.190 4.160 4.350 -0.001 0.000 0.193 245 E C 2.423 178.973 176.600 -0.085 0.000 0.989 245 E CA 1.157 57.517 56.400 -0.066 0.000 0.800 245 E CB -0.842 28.899 29.700 0.069 0.000 0.746 245 E HN 0.587 nan 8.360 nan 0.000 0.452 246 A N 1.517 124.329 122.820 -0.014 0.000 1.902 246 A HA -0.113 4.206 4.320 -0.001 0.000 0.217 246 A C 2.429 180.001 177.584 -0.019 0.000 1.181 246 A CA 2.223 54.259 52.037 -0.003 0.000 0.623 246 A CB -0.622 18.389 19.000 0.019 0.000 0.818 246 A HN 0.271 nan 8.150 nan 0.000 0.443 247 A N -1.018 121.774 122.820 -0.047 0.000 1.877 247 A HA -0.193 4.127 4.320 -0.001 0.000 0.216 247 A C 2.150 179.717 177.584 -0.029 0.000 1.186 247 A CA 1.607 53.620 52.037 -0.040 0.000 0.620 247 A CB -0.534 18.405 19.000 -0.101 0.000 0.822 247 A HN 0.551 nan 8.150 nan 0.000 0.443 248 Q N -0.533 119.139 119.800 -0.212 0.000 2.061 248 Q HA -0.240 4.099 4.340 -0.001 0.000 0.204 248 Q C 1.778 177.813 176.000 0.058 0.000 0.984 248 Q CA 2.018 57.744 55.803 -0.128 0.000 0.846 248 Q CB -0.452 28.037 28.738 -0.414 0.000 0.902 248 Q HN 0.805 nan 8.270 nan 0.000 0.421 249 D N 0.018 120.421 120.400 0.006 0.000 2.149 249 D HA -0.060 4.579 4.640 -0.001 0.000 0.201 249 D C 1.790 178.128 176.300 0.063 0.000 0.972 249 D CA 1.228 55.250 54.000 0.036 0.000 0.835 249 D CB 0.047 40.858 40.800 0.019 0.000 0.966 249 D HN 0.215 nan 8.370 nan 0.000 0.476 250 A N -0.442 122.424 122.820 0.076 0.000 1.877 250 A HA -0.192 4.128 4.320 -0.001 0.000 0.216 250 A C 2.192 179.841 177.584 0.109 0.000 1.186 250 A CA 1.554 53.640 52.037 0.081 0.000 0.620 250 A CB -1.351 17.696 19.000 0.078 0.000 0.822 250 A HN 0.501 nan 8.150 nan 0.000 0.443 251 Y N 0.686 121.022 120.300 0.060 0.000 2.097 251 Y HA -0.300 4.249 4.550 -0.001 0.000 0.282 251 Y C 2.705 178.622 175.900 0.028 0.000 1.152 251 Y CA 2.511 60.651 58.100 0.066 0.000 1.136 251 Y CB -0.482 38.081 38.460 0.173 0.000 0.975 251 Y HN 0.542 nan 8.280 nan 0.000 0.498 252 Q N 0.564 120.350 119.800 -0.024 0.000 2.096 252 Q HA -0.243 4.096 4.340 -0.001 0.000 0.204 252 Q C 2.213 178.145 176.000 -0.112 0.000 0.982 252 Q CA 1.940 57.681 55.803 -0.103 0.000 0.850 252 Q CB -0.330 28.422 28.738 0.024 0.000 0.901 252 Q HN 0.533 nan 8.270 nan 0.000 0.422 253 R N -0.261 120.209 120.500 -0.050 0.000 2.073 253 R HA -0.091 4.249 4.340 -0.001 0.000 0.234 253 R C 2.445 178.705 176.300 -0.066 0.000 1.134 253 R CA 1.126 57.206 56.100 -0.032 0.000 0.952 253 R CB -0.228 30.080 30.300 0.013 0.000 0.850 253 R HN 0.252 nan 8.270 nan 0.000 0.433 254 L N 0.941 122.105 121.223 -0.098 0.000 2.083 254 L HA -0.133 4.206 4.340 -0.001 0.000 0.209 254 L C 2.157 178.931 176.870 -0.159 0.000 1.083 254 L CA 1.525 56.297 54.840 -0.114 0.000 0.752 254 L CB -0.877 41.112 42.059 -0.116 0.000 0.899 254 L HN 0.250 nan 8.230 nan 0.000 0.433 255 L N -0.885 120.181 121.223 -0.261 0.000 2.450 255 L HA -0.191 4.148 4.340 -0.001 0.000 0.224 255 L C 1.791 178.576 176.870 -0.141 0.000 1.149 255 L CA 0.948 55.636 54.840 -0.254 0.000 0.816 255 L CB -0.274 41.566 42.059 -0.365 0.000 0.932 255 L HN 0.293 nan 8.230 nan 0.000 0.449 256 K N -0.899 119.441 120.400 -0.100 0.000 2.374 256 K HA 0.269 4.588 4.320 -0.001 0.000 0.202 256 K C 0.218 176.802 176.600 -0.027 0.000 1.040 256 K CA -0.082 56.172 56.287 -0.054 0.000 1.085 256 K CB 0.661 33.138 32.500 -0.039 0.000 0.873 256 K HN 0.216 nan 8.250 nan 0.000 0.539 257 M N 1.434 121.018 119.600 -0.028 0.000 2.318 257 M HA 0.144 4.623 4.480 -0.001 0.000 0.347 257 M C 0.085 176.392 176.300 0.012 0.000 1.175 257 M CA -0.402 54.900 55.300 0.003 0.000 1.075 257 M CB 1.769 34.376 32.600 0.012 0.000 1.614 257 M HN -0.028 nan 8.290 nan 0.000 0.456 258 T N -1.849 112.723 114.554 0.029 0.000 2.912 258 T HA 0.577 4.926 4.350 -0.001 0.000 0.288 258 T C -0.635 174.101 174.700 0.061 0.000 1.030 258 T CA -1.153 60.969 62.100 0.037 0.000 1.020 258 T CB 1.377 70.260 68.868 0.025 0.000 1.056 258 T HN 0.667 nan 8.240 nan 0.000 0.480 259 D N 1.238 121.682 120.400 0.073 0.000 2.447 259 D HA 0.440 5.080 4.640 -0.001 0.000 0.265 259 D C 1.645 177.973 176.300 0.047 0.000 1.250 259 D CA -0.432 53.619 54.000 0.085 0.000 1.046 259 D CB 0.017 40.879 40.800 0.104 0.000 1.095 259 D HN 0.612 nan 8.370 nan 0.000 0.555 260 A N -0.575 122.265 122.820 0.033 0.000 2.019 260 A HA -0.166 4.153 4.320 -0.001 0.000 0.219 260 A C 1.742 179.334 177.584 0.014 0.000 1.164 260 A CA 1.132 53.181 52.037 0.019 0.000 0.644 260 A CB -0.614 18.390 19.000 0.006 0.000 0.805 260 A HN 0.509 nan 8.150 nan 0.000 0.449 261 K N -1.274 119.133 120.400 0.013 0.000 2.444 261 K HA 0.186 4.506 4.320 -0.001 0.000 0.193 261 K C 1.002 177.609 176.600 0.012 0.000 1.024 261 K CA 0.564 56.857 56.287 0.010 0.000 1.077 261 K CB -0.007 32.497 32.500 0.006 0.000 0.833 261 K HN 0.677 nan 8.250 nan 0.000 0.517 262 G N 2.334 111.144 108.800 0.017 0.000 2.143 262 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.249 262 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.249 262 G C -0.163 174.746 174.900 0.015 0.000 0.981 262 G CA -0.142 44.968 45.100 0.016 0.000 0.665 262 G HN 0.294 nan 8.290 nan 0.000 0.528 263 R N 0.131 120.642 120.500 0.019 0.000 2.298 263 R HA 0.404 4.744 4.340 -0.001 0.000 0.310 263 R C 0.513 176.824 176.300 0.019 0.000 1.068 263 R CA -0.522 55.588 56.100 0.016 0.000 0.957 263 R CB 0.653 30.965 30.300 0.020 0.000 1.003 263 R HN 0.304 nan 8.270 nan 0.000 0.454 264 Q N 3.035 122.837 119.800 0.004 0.000 2.255 264 Q HA 0.045 4.384 4.340 -0.001 0.000 0.280 264 Q C -0.686 175.310 176.000 -0.006 0.000 1.068 264 Q CA 0.221 56.020 55.803 -0.005 0.000 0.911 264 Q CB 0.496 29.222 28.738 -0.020 0.000 1.157 264 Q HN 0.456 nan 8.270 nan 0.000 0.380 265 L N 4.486 125.709 121.223 -0.001 0.000 2.499 265 L HA 0.073 4.413 4.340 -0.001 0.000 0.273 265 L C 0.416 177.254 176.870 -0.052 0.000 1.195 265 L CA 0.223 55.063 54.840 -0.000 0.000 0.882 265 L CB 0.194 42.254 42.059 0.001 0.000 1.133 265 L HN 0.543 nan 8.230 nan 0.000 0.483 266 K N 2.986 123.350 120.400 -0.061 0.000 2.297 266 K HA 0.381 4.700 4.320 -0.001 0.000 0.286 266 K C -0.860 175.632 176.600 -0.179 0.000 1.053 266 K CA -0.412 55.791 56.287 -0.141 0.000 0.940 266 K CB 1.366 33.773 32.500 -0.154 0.000 1.019 266 K HN 0.287 nan 8.250 nan 0.000 0.475 267 V N 4.680 124.464 119.914 -0.217 0.000 2.376 267 V HA 0.152 4.271 4.120 -0.001 0.000 0.287 267 V C -0.315 175.706 176.094 -0.121 0.000 1.015 267 V CA -0.931 61.298 62.300 -0.119 0.000 0.834 267 V CB 0.895 32.667 31.823 -0.085 0.000 1.001 267 V HN 0.725 nan 8.190 nan 0.000 0.428 268 H N 3.340 122.432 119.070 0.037 0.000 2.473 268 H HA 0.460 5.015 4.556 -0.001 0.000 0.327 268 H C -0.300 175.057 175.328 0.048 0.000 1.105 268 H CA -0.559 55.503 56.048 0.022 0.000 1.280 268 H CB 2.007 31.755 29.762 -0.022 0.000 1.450 268 H HN 0.514 nan 8.280 nan 0.000 0.492 269 K N 2.102 122.569 120.400 0.111 0.000 2.174 269 K HA 0.277 4.596 4.320 -0.001 0.000 0.275 269 K C -0.538 176.122 176.600 0.100 0.000 1.015 269 K CA -0.707 55.602 56.287 0.037 0.000 0.933 269 K CB 1.268 33.667 32.500 -0.168 0.000 1.025 269 K HN 0.154 nan 8.250 nan 0.000 0.463 270 L N 3.876 125.187 121.223 0.147 0.000 2.346 270 L HA 0.335 4.675 4.340 -0.001 0.000 0.276 270 L C -0.245 176.749 176.870 0.206 0.000 1.006 270 L CA -0.605 54.335 54.840 0.167 0.000 0.817 270 L CB 0.865 43.058 42.059 0.224 0.000 1.272 270 L HN 0.941 nan 8.230 nan 0.000 0.421 271 C N 1.782 121.194 119.300 0.186 0.000 2.705 271 C HA 0.618 5.078 4.460 -0.001 0.000 0.365 271 C C 0.559 175.785 174.990 0.394 0.000 1.353 271 C CA -0.976 58.181 59.018 0.233 0.000 2.339 271 C CB -0.410 27.426 27.740 0.160 0.000 2.576 271 C HN 0.906 nan 8.230 nan 0.000 0.716 272 C N 1.357 120.878 119.300 0.368 0.000 2.614 272 C HA 0.686 5.145 4.460 -0.001 0.000 0.320 272 C C -2.442 172.758 174.990 0.350 0.000 1.200 272 C CA -0.718 58.525 59.018 0.375 0.000 1.700 272 C CB 1.200 29.126 27.740 0.310 0.000 2.275 272 C HN 0.762 nan 8.230 nan 0.000 0.492 273 P HA 0.063 nan 4.420 nan 0.000 0.265 273 P C 0.680 178.033 177.300 0.089 0.000 1.193 273 P CA 0.325 63.523 63.100 0.164 0.000 0.765 273 P CB 0.420 32.089 31.700 -0.052 0.000 0.823 274 V N 2.956 122.933 119.914 0.106 0.000 2.295 274 V HA -0.188 3.931 4.120 -0.001 0.000 0.246 274 V C 1.080 177.170 176.094 -0.008 0.000 1.049 274 V CA 1.815 64.143 62.300 0.047 0.000 1.024 274 V CB -0.705 31.154 31.823 0.060 0.000 0.648 274 V HN 0.543 nan 8.190 nan 0.000 0.447 275 K N 0.982 121.383 120.400 0.001 0.000 2.138 275 K HA 0.306 4.625 4.320 -0.001 0.000 0.263 275 K C -0.496 176.068 176.600 -0.061 0.000 0.965 275 K CA -0.695 55.578 56.287 -0.025 0.000 0.868 275 K CB 0.754 33.260 32.500 0.010 0.000 1.083 275 K HN 0.167 nan 8.250 nan 0.000 0.443 276 N N 1.266 119.912 118.700 -0.090 0.000 2.454 276 N HA 0.010 4.749 4.740 -0.001 0.000 0.260 276 N C -0.479 175.009 175.510 -0.037 0.000 1.218 276 N CA -0.024 52.963 53.050 -0.106 0.000 0.904 276 N CB 0.577 38.998 38.487 -0.110 0.000 1.065 276 N HN 0.184 nan 8.380 nan 0.000 0.462 277 V N 1.957 121.855 119.914 -0.027 0.000 2.530 277 V HA 0.316 4.435 4.120 -0.001 0.000 0.282 277 V C 0.725 176.877 176.094 0.096 0.000 1.048 277 V CA -0.268 62.072 62.300 0.066 0.000 0.997 277 V CB 0.754 32.606 31.823 0.049 0.000 0.987 277 V HN 0.841 nan 8.190 nan 0.000 0.477 278 T N 2.817 117.443 114.554 0.120 0.000 2.906 278 T HA 0.625 4.974 4.350 -0.001 0.000 0.295 278 T C -0.512 174.175 174.700 -0.021 0.000 1.061 278 T CA -0.885 61.241 62.100 0.042 0.000 1.000 278 T CB 1.574 70.418 68.868 -0.039 0.000 1.103 278 T HN 0.214 nan 8.240 nan 0.000 0.486 279 I N 2.355 122.876 120.570 -0.081 0.000 2.683 279 I HA 0.153 4.322 4.170 -0.001 0.000 0.286 279 I C 0.846 176.623 176.117 -0.567 0.000 1.175 279 I CA 0.042 61.162 61.300 -0.300 0.000 1.429 279 I CB -0.087 37.851 38.000 -0.104 0.000 1.371 279 I HN 0.694 nan 8.210 nan 0.000 0.569 280 K N 4.308 123.932 120.400 -1.292 0.000 2.118 280 K HA 0.351 4.670 4.320 -0.001 0.000 0.267 280 K C 1.250 177.477 176.600 -0.622 0.000 0.991 280 K CA -0.366 55.334 56.287 -0.979 0.000 0.916 280 K CB 1.084 32.889 32.500 -1.159 0.000 1.041 280 K HN 0.732 nan 8.250 nan 0.000 0.455 281 G N 0.587 109.195 108.800 -0.320 0.000 2.422 281 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.218 281 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.218 281 G C 1.427 176.272 174.900 -0.092 0.000 1.146 281 G CA 1.036 46.039 45.100 -0.161 0.000 0.769 281 G HN 0.658 nan 8.290 nan 0.000 0.547 282 S N -0.015 115.627 115.700 -0.096 0.000 2.469 282 S HA 0.123 4.592 4.470 -0.001 0.000 0.238 282 S C 0.944 175.650 174.600 0.178 0.000 0.998 282 S CA -0.313 57.903 58.200 0.027 0.000 0.957 282 S CB -0.544 62.681 63.200 0.041 0.000 0.764 282 S HN 0.269 nan 8.310 nan 0.000 0.514 283 F N 2.399 122.318 119.950 -0.052 0.000 2.572 283 F HA 0.153 4.680 4.527 -0.001 0.000 0.370 283 F C 0.864 176.655 175.800 -0.015 0.000 1.103 283 F CA -0.566 57.403 58.000 -0.053 0.000 1.286 283 F CB 0.510 39.440 39.000 -0.116 0.000 1.105 283 F HN -0.028 nan 8.300 nan 0.000 0.583 284 K N 6.316 126.820 120.400 0.172 0.000 2.231 284 K HA 0.439 4.758 4.320 -0.001 0.000 0.255 284 K C -0.664 175.993 176.600 0.095 0.000 1.108 284 K CA -0.001 56.350 56.287 0.108 0.000 0.997 284 K CB 0.622 33.167 32.500 0.076 0.000 1.549 284 K HN 0.513 nan 8.250 nan 0.000 0.419 285 I N 1.618 122.254 120.570 0.110 0.000 2.498 285 I HA 0.152 4.321 4.170 -0.001 0.000 0.290 285 I C -0.205 175.975 176.117 0.105 0.000 1.032 285 I CA -1.006 60.355 61.300 0.101 0.000 1.073 285 I CB 1.972 40.037 38.000 0.108 0.000 1.251 285 I HN 0.193 nan 8.210 nan 0.000 0.426 286 D N 4.819 125.273 120.400 0.090 0.000 2.382 286 D HA 0.129 4.768 4.640 -0.001 0.000 0.245 286 D C -0.660 175.719 176.300 0.132 0.000 1.120 286 D CA 0.291 54.352 54.000 0.100 0.000 0.890 286 D CB 0.839 41.676 40.800 0.062 0.000 1.201 286 D HN 0.219 nan 8.370 nan 0.000 0.433 287 F N 2.236 122.207 119.950 0.035 0.000 2.408 287 F HA 0.457 4.983 4.527 -0.001 0.000 0.344 287 F C -0.912 174.914 175.800 0.042 0.000 1.112 287 F CA -0.513 57.508 58.000 0.035 0.000 1.096 287 F CB 0.839 39.855 39.000 0.027 0.000 1.129 287 F HN 0.019 nan 8.300 nan 0.000 0.486 288 V N 5.219 124.585 119.914 -0.915 0.000 2.569 288 V HA 0.196 4.316 4.120 -0.001 0.000 0.301 288 V C -0.647 174.908 176.094 -0.899 0.000 1.044 288 V CA -0.963 60.948 62.300 -0.649 0.000 0.874 288 V CB 1.548 33.227 31.823 -0.240 0.000 1.002 288 V HN 0.705 nan 8.190 nan 0.000 0.424 289 E N 3.073 122.904 120.200 -0.615 0.000 2.480 289 E HA 0.401 4.750 4.350 -0.001 0.000 0.258 289 E C 1.165 177.689 176.600 -0.127 0.000 0.984 289 E CA 1.728 57.964 56.400 -0.273 0.000 0.930 289 E CB 0.482 30.187 29.700 0.008 0.000 0.936 289 E HN 1.047 nan 8.360 nan 0.000 0.466 290 G N 3.270 112.032 108.800 -0.063 0.000 2.254 290 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.225 290 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.225 290 G C 0.356 175.301 174.900 0.076 0.000 1.003 290 G CA 0.154 45.276 45.100 0.037 0.000 0.622 290 G HN 0.657 nan 8.290 nan 0.000 0.507 291 T N 2.271 116.817 114.554 -0.012 0.000 2.799 291 T HA 0.548 4.897 4.350 -0.001 0.000 0.286 291 T C 0.442 175.145 174.700 0.005 0.000 0.973 291 T CA 0.004 62.134 62.100 0.050 0.000 1.035 291 T CB 1.435 70.304 68.868 0.002 0.000 0.932 291 T HN 0.540 nan 8.240 nan 0.000 0.469 292 M N 6.048 125.679 119.600 0.051 0.000 2.409 292 M HA 0.106 4.585 4.480 -0.001 0.000 0.376 292 M C -2.438 173.884 176.300 0.038 0.000 1.631 292 M CA -1.658 53.657 55.300 0.023 0.000 0.987 292 M CB -0.428 32.159 32.600 -0.022 0.000 2.090 292 M HN 0.185 nan 8.290 nan 0.000 0.474 293 P HA 0.149 nan 4.420 nan 0.000 0.269 293 P C -1.055 176.299 177.300 0.090 0.000 1.209 293 P CA 0.102 63.303 63.100 0.168 0.000 0.776 293 P CB 0.507 32.356 31.700 0.248 0.000 0.876 294 R N 2.763 123.321 120.500 0.097 0.000 2.287 294 R HA 0.328 4.668 4.340 -0.001 0.000 0.316 294 R C -0.057 176.276 176.300 0.056 0.000 1.050 294 R CA -0.248 55.891 56.100 0.064 0.000 0.983 294 R CB 0.320 30.662 30.300 0.068 0.000 1.140 294 R HN 0.560 nan 8.270 nan 0.000 0.528 295 E N 0.619 120.833 120.200 0.023 0.000 2.212 295 E HA 0.113 4.462 4.350 -0.001 0.000 0.270 295 E C -0.828 175.741 176.600 -0.051 0.000 0.956 295 E CA -0.944 55.451 56.400 -0.009 0.000 0.825 295 E CB 1.640 31.334 29.700 -0.011 0.000 1.167 295 E HN 0.253 nan 8.360 nan 0.000 0.400 296 D N 0.295 120.649 120.400 -0.078 0.000 2.586 296 D HA 0.033 4.672 4.640 -0.001 0.000 0.234 296 D C 0.979 177.222 176.300 -0.096 0.000 1.132 296 D CA 2.155 56.085 54.000 -0.118 0.000 0.860 296 D CB 0.208 40.943 40.800 -0.109 0.000 1.159 296 D HN 0.620 nan 8.370 nan 0.000 0.490 297 G N 3.085 111.818 108.800 -0.112 0.000 2.199 297 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.254 297 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.254 297 G C 0.059 174.925 174.900 -0.057 0.000 0.982 297 G CA 0.095 45.147 45.100 -0.081 0.000 0.632 297 G HN 0.659 nan 8.290 nan 0.000 0.529 298 D N 0.656 121.027 120.400 -0.048 0.000 2.487 298 D HA 0.281 4.921 4.640 -0.001 0.000 0.243 298 D C 1.137 177.433 176.300 -0.007 0.000 1.154 298 D CA 0.305 54.292 54.000 -0.022 0.000 0.876 298 D CB 0.442 41.238 40.800 -0.006 0.000 1.161 298 D HN 0.406 nan 8.370 nan 0.000 0.478 299 I N 2.988 123.555 120.570 -0.005 0.000 2.396 299 I HA 0.042 4.212 4.170 -0.001 0.000 0.289 299 I C 0.263 176.403 176.117 0.039 0.000 1.056 299 I CA -0.422 60.881 61.300 0.004 0.000 1.365 299 I CB 0.442 38.429 38.000 -0.022 0.000 1.407 299 I HN 0.209 nan 8.210 nan 0.000 0.509 300 C N 5.836 125.176 119.300 0.066 0.000 2.463 300 C HA 0.431 4.891 4.460 -0.001 0.000 0.380 300 C C 1.217 176.243 174.990 0.061 0.000 1.264 300 C CA -0.846 58.221 59.018 0.081 0.000 2.161 300 C CB 0.479 28.317 27.740 0.164 0.000 2.515 300 C HN 0.668 nan 8.230 nan 0.000 0.565 301 I N 1.973 122.560 120.570 0.028 0.000 2.352 301 I HA 0.528 4.697 4.170 -0.001 0.000 0.303 301 I C 0.927 176.985 176.117 -0.098 0.000 1.194 301 I CA 0.055 61.356 61.300 0.001 0.000 1.518 301 I CB -1.240 36.693 38.000 -0.112 0.000 1.489 301 I HN 0.944 nan 8.210 nan 0.000 0.702 302 A N 4.176 126.924 122.820 -0.121 0.000 2.478 302 A HA 0.665 4.984 4.320 -0.001 0.000 0.327 302 A C 0.440 177.762 177.584 -0.435 0.000 1.431 302 A CA -0.026 51.626 52.037 -0.642 0.000 1.014 302 A CB 0.109 18.446 19.000 -1.105 0.000 1.143 302 A HN 1.277 nan 8.150 nan 0.000 0.532 303 S N 1.777 117.340 115.700 -0.228 0.000 2.473 303 S HA 0.504 4.973 4.470 -0.001 0.000 0.307 303 S C 0.335 175.041 174.600 0.177 0.000 1.094 303 S CA -0.494 57.662 58.200 -0.074 0.000 1.070 303 S CB 0.441 63.565 63.200 -0.126 0.000 1.019 303 S HN 0.553 nan 8.310 nan 0.000 0.480 304 Y N 2.899 123.416 120.300 0.362 0.000 2.574 304 Y HA -0.027 4.522 4.550 -0.001 0.000 0.294 304 Y C 2.121 178.238 175.900 0.363 0.000 1.142 304 Y CA 0.427 58.744 58.100 0.361 0.000 1.314 304 Y CB -0.086 38.549 38.460 0.291 0.000 0.991 304 Y HN 0.655 nan 8.280 nan 0.000 0.555 305 M N 0.293 120.108 119.600 0.359 0.000 2.460 305 M HA -0.137 4.342 4.480 -0.001 0.000 0.263 305 M C 0.862 177.108 176.300 -0.091 0.000 1.071 305 M CA 1.227 56.635 55.300 0.180 0.000 1.096 305 M CB -0.356 32.272 32.600 0.046 0.000 1.408 305 M HN 0.028 nan 8.290 nan 0.000 0.463 306 N N 1.168 119.923 118.700 0.091 0.000 3.243 306 N HA 0.058 4.797 4.740 -0.001 0.000 0.310 306 N C -1.157 174.459 175.510 0.176 0.000 1.313 306 N CA -0.105 52.990 53.050 0.076 0.000 1.204 306 N CB -0.195 38.391 38.487 0.165 0.000 1.483 306 N HN 0.209 nan 8.380 nan 0.000 0.553 307 F N -0.498 119.542 119.950 0.151 0.000 2.497 307 F HA 0.556 5.082 4.527 -0.001 0.000 0.331 307 F C -0.551 175.359 175.800 0.182 0.000 1.060 307 F CA -1.342 56.736 58.000 0.129 0.000 0.989 307 F CB 0.818 39.866 39.000 0.080 0.000 1.245 307 F HN -0.211 nan 8.300 nan 0.000 0.486 308 L N 3.784 125.259 121.223 0.420 0.000 2.305 308 L HA 0.541 4.880 4.340 -0.001 0.000 0.284 308 L C -1.001 176.011 176.870 0.236 0.000 1.013 308 L CA -0.789 54.245 54.840 0.324 0.000 0.819 308 L CB 1.237 43.405 42.059 0.181 0.000 1.227 308 L HN 0.696 nan 8.230 nan 0.000 0.417 309 I N 4.171 124.866 120.570 0.209 0.000 2.352 309 I HA 0.185 4.354 4.170 -0.001 0.000 0.290 309 I C 0.271 176.385 176.117 -0.005 0.000 1.036 309 I CA 0.141 61.441 61.300 -0.001 0.000 1.336 309 I CB 1.392 39.421 38.000 0.048 0.000 1.407 309 I HN 0.510 nan 8.210 nan 0.000 0.497 310 T N 5.445 119.934 114.554 -0.109 0.000 3.089 310 T HA 0.346 4.696 4.350 -0.001 0.000 0.340 310 T C 0.016 174.662 174.700 -0.090 0.000 1.008 310 T CA -0.342 61.727 62.100 -0.052 0.000 1.096 310 T CB -0.152 68.721 68.868 0.009 0.000 1.024 310 T HN 0.945 nan 8.240 nan 0.000 0.477 311 N N 2.667 121.353 118.700 -0.024 0.000 1.241 311 N HA -0.219 4.520 4.740 -0.001 0.000 0.135 311 N C -0.231 175.235 175.510 -0.073 0.000 0.723 311 N CA 1.801 54.850 53.050 -0.001 0.000 0.950 311 N CB -0.775 37.748 38.487 0.059 0.000 1.215 311 N HN 0.575 nan 8.380 nan 0.000 0.520 312 D N 0.920 121.290 120.400 -0.051 0.000 2.336 312 D HA 0.228 4.867 4.640 -0.001 0.000 0.229 312 D C 0.540 176.571 176.300 -0.447 0.000 1.061 312 D CA 0.876 54.820 54.000 -0.093 0.000 0.875 312 D CB -0.328 40.535 40.800 0.104 0.000 0.904 312 D HN 0.429 nan 8.370 nan 0.000 0.525 313 G N -0.573 107.652 108.800 -0.959 0.000 2.533 313 G HA2 0.551 4.510 3.960 -0.001 0.000 0.304 313 G HA3 0.551 4.510 3.960 -0.001 0.000 0.304 313 G C -1.109 173.289 174.900 -0.836 0.000 1.263 313 G CA -0.435 43.693 45.100 -1.621 0.000 0.964 313 G HN -0.045 nan 8.290 nan 0.000 0.479 314 V N 2.042 121.573 119.914 -0.637 0.000 2.577 314 V HA 0.383 4.502 4.120 -0.001 0.000 0.303 314 V C -0.749 175.194 176.094 -0.250 0.000 1.042 314 V CA -0.810 61.221 62.300 -0.448 0.000 0.872 314 V CB 1.652 33.091 31.823 -0.641 0.000 0.998 314 V HN 0.597 nan 8.190 nan 0.000 0.423 315 I N 5.531 126.048 120.570 -0.089 0.000 2.307 315 I HA 0.473 4.642 4.170 -0.001 0.000 0.289 315 I C -0.140 176.024 176.117 0.078 0.000 1.021 315 I CA -0.523 60.784 61.300 0.011 0.000 1.224 315 I CB 1.257 39.291 38.000 0.056 0.000 1.376 315 I HN 0.244 nan 8.210 nan 0.000 0.470 316 V N 8.579 128.516 119.914 0.039 0.000 2.459 316 V HA 0.398 4.518 4.120 -0.001 0.000 0.295 316 V C -2.205 173.929 176.094 0.067 0.000 1.029 316 V CA -1.977 60.377 62.300 0.090 0.000 0.874 316 V CB 2.036 33.851 31.823 -0.014 0.000 0.985 316 V HN 0.529 nan 8.190 nan 0.000 0.438 317 P HA 0.116 nan 4.420 nan 0.000 0.266 317 P C -0.849 176.352 177.300 -0.165 0.000 1.195 317 P CA 0.084 63.092 63.100 -0.154 0.000 0.768 317 P CB 0.333 31.880 31.700 -0.255 0.000 0.838 318 Q N 2.008 121.608 119.800 -0.333 0.000 2.292 318 Q HA 0.230 4.570 4.340 -0.001 0.000 0.270 318 Q C -0.517 175.312 176.000 -0.285 0.000 1.024 318 Q CA -0.319 55.396 55.803 -0.147 0.000 0.768 318 Q CB 1.626 30.343 28.738 -0.034 0.000 1.250 318 Q HN 0.558 nan 8.270 nan 0.000 0.447 319 Y N -0.394 120.004 120.300 0.164 0.000 2.467 319 Y HA 0.228 4.777 4.550 -0.001 0.000 0.250 319 Y C 1.515 177.466 175.900 0.084 0.000 1.155 319 Y CA 0.199 58.340 58.100 0.069 0.000 1.249 319 Y CB 1.090 39.549 38.460 -0.001 0.000 1.146 319 Y HN 0.945 nan 8.280 nan 0.000 0.524 320 G N 1.231 110.155 108.800 0.206 0.000 2.147 320 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.244 320 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.244 320 G C -0.390 174.616 174.900 0.176 0.000 1.005 320 G CA 0.409 45.607 45.100 0.164 0.000 0.713 320 G HN 0.428 nan 8.290 nan 0.000 0.515 321 D N -0.638 119.902 120.400 0.234 0.000 2.277 321 D HA 0.496 5.135 4.640 -0.001 0.000 0.250 321 D C 1.723 178.134 176.300 0.185 0.000 1.032 321 D CA 0.088 54.218 54.000 0.217 0.000 0.947 321 D CB 0.592 41.567 40.800 0.292 0.000 1.159 321 D HN 0.349 nan 8.370 nan 0.000 0.460 322 E N 1.175 121.458 120.200 0.139 0.000 2.219 322 E HA -0.285 4.064 4.350 -0.001 0.000 0.198 322 E C 0.581 177.246 176.600 0.108 0.000 0.998 322 E CA 1.292 57.755 56.400 0.105 0.000 0.818 322 E CB -0.347 29.399 29.700 0.078 0.000 0.741 322 E HN 0.450 nan 8.360 nan 0.000 0.477 323 N N 0.333 119.132 118.700 0.165 0.000 2.383 323 N HA -0.036 4.704 4.740 -0.001 0.000 0.192 323 N C 0.397 175.914 175.510 0.011 0.000 1.141 323 N CA 0.057 53.180 53.050 0.122 0.000 0.851 323 N CB 0.204 38.822 38.487 0.218 0.000 0.976 323 N HN 0.155 nan 8.380 nan 0.000 0.465 324 D N 1.275 121.742 120.400 0.111 0.000 2.104 324 D HA -0.184 4.455 4.640 -0.001 0.000 0.194 324 D C 1.919 178.152 176.300 -0.112 0.000 0.994 324 D CA 1.077 55.098 54.000 0.034 0.000 0.830 324 D CB 0.010 40.886 40.800 0.126 0.000 0.959 324 D HN 0.231 nan 8.370 nan 0.000 0.452 325 R N 0.050 120.518 120.500 -0.053 0.000 2.075 325 R HA -0.106 4.233 4.340 -0.001 0.000 0.232 325 R C 2.256 178.497 176.300 -0.100 0.000 1.126 325 R CA 0.721 56.783 56.100 -0.063 0.000 0.963 325 R CB -0.411 29.873 30.300 -0.026 0.000 0.858 325 R HN 0.124 nan 8.270 nan 0.000 0.435 326 L N 0.807 121.968 121.223 -0.103 0.000 2.042 326 L HA -0.097 4.243 4.340 -0.001 0.000 0.210 326 L C 2.238 179.003 176.870 -0.175 0.000 1.076 326 L CA 2.213 56.990 54.840 -0.104 0.000 0.749 326 L CB -0.805 41.215 42.059 -0.064 0.000 0.893 326 L HN 0.274 nan 8.230 nan 0.000 0.432 327 A N -0.432 122.181 122.820 -0.344 0.000 1.883 327 A HA -0.193 4.126 4.320 -0.001 0.000 0.217 327 A C 2.265 179.695 177.584 -0.257 0.000 1.186 327 A CA 2.112 53.879 52.037 -0.451 0.000 0.624 327 A CB -0.951 17.370 19.000 -1.131 0.000 0.822 327 A HN 0.528 nan 8.150 nan 0.000 0.444 328 L N -0.982 120.114 121.223 -0.212 0.000 2.083 328 L HA -0.208 4.131 4.340 -0.001 0.000 0.209 328 L C 2.609 179.411 176.870 -0.113 0.000 1.083 328 L CA 1.659 56.415 54.840 -0.141 0.000 0.752 328 L CB -0.708 41.291 42.059 -0.100 0.000 0.899 328 L HN 0.487 nan 8.230 nan 0.000 0.433 329 E N -0.087 120.053 120.200 -0.100 0.000 2.058 329 E HA -0.266 4.083 4.350 -0.001 0.000 0.194 329 E C 2.287 178.838 176.600 -0.082 0.000 0.997 329 E CA 1.325 57.679 56.400 -0.076 0.000 0.801 329 E CB -0.047 29.616 29.700 -0.062 0.000 0.746 329 E HN 0.539 nan 8.360 nan 0.000 0.450 330 Q N 0.048 119.793 119.800 -0.092 0.000 2.084 330 Q HA -0.133 4.206 4.340 -0.001 0.000 0.202 330 Q C 2.354 178.282 176.000 -0.121 0.000 0.978 330 Q CA 1.289 57.039 55.803 -0.088 0.000 0.844 330 Q CB 0.058 28.760 28.738 -0.060 0.000 0.898 330 Q HN 0.161 nan 8.270 nan 0.000 0.426 331 V N 0.785 120.619 119.914 -0.132 0.000 2.427 331 V HA -0.273 3.847 4.120 -0.001 0.000 0.248 331 V C 2.255 178.314 176.094 -0.057 0.000 1.051 331 V CA 1.914 64.126 62.300 -0.147 0.000 1.048 331 V CB -0.560 31.087 31.823 -0.293 0.000 0.666 331 V HN 0.327 nan 8.190 nan 0.000 0.456 332 Q N 1.173 120.930 119.800 -0.073 0.000 2.096 332 Q HA -0.226 4.114 4.340 -0.001 0.000 0.204 332 Q C 2.262 178.227 176.000 -0.057 0.000 0.982 332 Q CA 2.738 58.516 55.803 -0.041 0.000 0.850 332 Q CB -0.656 28.053 28.738 -0.048 0.000 0.901 332 Q HN 0.791 nan 8.270 nan 0.000 0.422 333 T N -2.389 112.103 114.554 -0.103 0.000 2.951 333 T HA -0.086 4.263 4.350 -0.001 0.000 0.268 333 T C 1.756 176.304 174.700 -0.253 0.000 1.073 333 T CA 1.275 63.294 62.100 -0.136 0.000 1.134 333 T CB -0.222 68.578 68.868 -0.115 0.000 0.884 333 T HN 0.294 nan 8.240 nan 0.000 0.479 334 M N 0.014 119.390 119.600 -0.374 0.000 2.229 334 M HA 0.213 4.693 4.480 -0.001 0.000 0.264 334 M C -0.069 175.760 176.300 -0.786 0.000 1.063 334 M CA 1.226 56.101 55.300 -0.708 0.000 1.114 334 M CB -0.035 32.071 32.600 -0.823 0.000 1.387 334 M HN 0.217 nan 8.290 nan 0.000 0.420 335 F N -0.322 119.523 119.950 -0.176 0.000 2.531 335 F HA 0.306 4.832 4.527 -0.001 0.000 0.333 335 F C -1.787 173.948 175.800 -0.108 0.000 1.292 335 F CA -1.989 55.933 58.000 -0.129 0.000 1.184 335 F CB 0.226 39.143 39.000 -0.138 0.000 1.426 335 F HN -0.105 nan 8.300 nan 0.000 0.559 336 P HA -0.132 nan 4.420 nan 0.000 0.222 336 P C 0.431 177.744 177.300 0.021 0.000 1.147 336 P CA 1.423 64.524 63.100 0.002 0.000 0.790 336 P CB 0.439 32.124 31.700 -0.024 0.000 0.780 337 D N -0.666 119.758 120.400 0.040 0.000 2.340 337 D HA 0.100 4.740 4.640 -0.001 0.000 0.217 337 D C 0.584 176.901 176.300 0.030 0.000 1.081 337 D CA 0.302 54.322 54.000 0.034 0.000 0.842 337 D CB 0.523 41.343 40.800 0.033 0.000 0.934 337 D HN 0.310 nan 8.370 nan 0.000 0.511 338 K N 0.820 121.236 120.400 0.027 0.000 2.123 338 K HA 0.328 4.647 4.320 -0.001 0.000 0.248 338 K C 0.184 176.749 176.600 -0.059 0.000 0.969 338 K CA -0.715 55.543 56.287 -0.048 0.000 0.882 338 K CB 2.193 34.610 32.500 -0.138 0.000 1.080 338 K HN -0.239 nan 8.250 nan 0.000 0.441 339 K N 2.611 122.956 120.400 -0.090 0.000 2.276 339 K HA 0.181 4.500 4.320 -0.001 0.000 0.285 339 K C -0.654 175.874 176.600 -0.120 0.000 1.062 339 K CA -0.502 55.774 56.287 -0.019 0.000 0.918 339 K CB 0.473 33.091 32.500 0.196 0.000 1.055 339 K HN 0.363 nan 8.250 nan 0.000 0.477 340 I N 5.381 125.908 120.570 -0.071 0.000 2.315 340 I HA 0.214 4.383 4.170 -0.001 0.000 0.291 340 I C -0.346 175.750 176.117 -0.034 0.000 1.006 340 I CA -0.829 60.406 61.300 -0.108 0.000 1.265 340 I CB 1.196 39.132 38.000 -0.107 0.000 1.387 340 I HN 0.285 nan 8.210 nan 0.000 0.475 341 V N 5.573 125.473 119.914 -0.022 0.000 2.407 341 V HA 0.598 4.717 4.120 -0.001 0.000 0.291 341 V C 0.637 176.736 176.094 0.007 0.000 1.018 341 V CA -0.696 61.626 62.300 0.037 0.000 0.842 341 V CB 1.644 33.551 31.823 0.140 0.000 0.996 341 V HN 0.908 nan 8.190 nan 0.000 0.426 342 G N 3.470 112.269 108.800 -0.003 0.000 2.415 342 G HA2 0.570 4.530 3.960 -0.001 0.000 0.269 342 G HA3 0.570 4.530 3.960 -0.001 0.000 0.269 342 G C -0.823 174.074 174.900 -0.005 0.000 1.209 342 G CA -0.271 44.824 45.100 -0.010 0.000 0.835 342 G HN 0.574 nan 8.290 nan 0.000 0.534 343 V N 2.365 122.267 119.914 -0.020 0.000 2.709 343 V HA 0.250 4.369 4.120 -0.001 0.000 0.308 343 V C -0.632 175.428 176.094 -0.056 0.000 1.062 343 V CA -1.445 60.839 62.300 -0.027 0.000 0.901 343 V CB 2.005 33.813 31.823 -0.025 0.000 1.003 343 V HN 0.671 nan 8.190 nan 0.000 0.425 344 N N 2.990 121.666 118.700 -0.039 0.000 2.416 344 N HA 0.159 4.898 4.740 -0.001 0.000 0.271 344 N C 0.801 176.274 175.510 -0.060 0.000 1.245 344 N CA 0.251 53.274 53.050 -0.044 0.000 0.940 344 N CB 0.928 39.410 38.487 -0.007 0.000 1.175 344 N HN 0.948 nan 8.380 nan 0.000 0.483 345 T N -2.851 111.637 114.554 -0.110 0.000 3.288 345 T HA 0.065 4.415 4.350 -0.001 0.000 0.293 345 T C 1.300 175.985 174.700 -0.025 0.000 1.008 345 T CA -0.405 61.646 62.100 -0.083 0.000 0.929 345 T CB -0.189 68.613 68.868 -0.109 0.000 1.152 345 T HN 0.117 nan 8.240 nan 0.000 0.517 346 V N 1.935 121.836 119.914 -0.021 0.000 2.469 346 V HA -0.168 3.952 4.120 -0.001 0.000 0.251 346 V C 2.378 178.201 176.094 -0.451 0.000 1.064 346 V CA 2.008 64.258 62.300 -0.083 0.000 1.066 346 V CB -0.331 31.469 31.823 -0.039 0.000 0.667 346 V HN 0.475 nan 8.190 nan 0.000 0.461 347 E N -0.197 119.869 120.200 -0.223 0.000 2.204 347 E HA -0.134 4.216 4.350 -0.001 0.000 0.195 347 E C 2.172 178.871 176.600 0.165 0.000 0.990 347 E CA 1.457 57.805 56.400 -0.087 0.000 0.821 347 E CB -0.315 29.401 29.700 0.028 0.000 0.750 347 E HN 0.602 nan 8.360 nan 0.000 0.477 348 V N 0.593 120.614 119.914 0.177 0.000 2.488 348 V HA -0.125 3.995 4.120 -0.001 0.000 0.246 348 V C 2.429 178.855 176.094 0.554 0.000 1.046 348 V CA 0.937 63.497 62.300 0.433 0.000 1.053 348 V CB -0.345 31.620 31.823 0.236 0.000 0.679 348 V HN 0.074 nan 8.190 nan 0.000 0.458 349 V N -0.608 119.474 119.914 0.279 0.000 2.626 349 V HA -0.243 3.877 4.120 -0.001 0.000 0.252 349 V C 2.170 178.414 176.094 0.250 0.000 1.067 349 V CA 1.779 64.225 62.300 0.244 0.000 1.081 349 V CB -0.534 31.402 31.823 0.188 0.000 0.686 349 V HN 0.634 nan 8.190 nan 0.000 0.468 350 Y N 0.161 120.647 120.300 0.309 0.000 2.315 350 Y HA -0.138 4.411 4.550 -0.001 0.000 0.288 350 Y C 2.300 178.260 175.900 0.099 0.000 1.154 350 Y CA 0.620 58.861 58.100 0.234 0.000 1.229 350 Y CB -0.361 38.264 38.460 0.275 0.000 0.980 350 Y HN 0.412 nan 8.280 nan 0.000 0.540 351 G N -1.219 107.724 108.800 0.238 0.000 3.042 351 G HA2 0.339 4.298 3.960 -0.001 0.000 0.212 351 G HA3 0.339 4.298 3.960 -0.001 0.000 0.212 351 G C 1.169 176.041 174.900 -0.046 0.000 1.166 351 G CA 0.382 45.311 45.100 -0.285 0.000 0.767 351 G HN 0.484 nan 8.290 nan 0.000 0.546 352 G N -2.119 106.687 108.800 0.010 0.000 2.175 352 G HA2 0.323 4.282 3.960 -0.001 0.000 0.182 352 G HA3 0.323 4.282 3.960 -0.001 0.000 0.182 352 G C 0.461 175.146 174.900 -0.358 0.000 1.003 352 G CA 0.176 45.112 45.100 -0.274 0.000 0.666 352 G HN 1.511 nan 8.290 nan 0.000 0.506 353 G N -0.842 107.953 108.800 -0.008 0.000 2.494 353 G HA2 0.651 4.611 3.960 -0.001 0.000 0.308 353 G HA3 0.651 4.611 3.960 -0.001 0.000 0.308 353 G C -0.930 174.218 174.900 0.414 0.000 1.263 353 G CA 0.532 45.691 45.100 0.098 0.000 0.840 353 G HN 0.710 nan 8.290 nan 0.000 0.479 354 N N -2.372 116.568 118.700 0.401 0.000 3.633 354 N HA 0.429 5.169 4.740 -0.001 0.000 0.344 354 N C 1.599 177.230 175.510 0.203 0.000 1.627 354 N CA -0.607 52.627 53.050 0.307 0.000 0.754 354 N CB 0.628 39.287 38.487 0.286 0.000 2.450 354 N HN 0.285 nan 8.380 nan 0.000 0.592 355 I N 0.382 121.022 120.570 0.117 0.000 2.151 355 I HA -0.242 3.928 4.170 -0.001 0.000 0.243 355 I C 1.402 177.581 176.117 0.102 0.000 1.080 355 I CA 1.190 62.516 61.300 0.044 0.000 1.339 355 I CB -0.444 37.595 38.000 0.065 0.000 1.039 355 I HN 0.495 nan 8.210 nan 0.000 0.409 359 T N -1.042 113.514 114.554 0.005 0.000 2.916 359 T HA 0.774 5.123 4.350 -0.001 0.000 0.292 359 T C -0.779 173.949 174.700 0.048 0.000 1.055 359 T CA -0.546 61.573 62.100 0.032 0.000 1.009 359 T CB 2.661 71.528 68.868 -0.000 0.000 1.118 359 T HN 0.264 nan 8.240 nan 0.000 0.497 360 Q N 1.969 121.865 119.800 0.160 0.000 2.263 360 Q HA 0.325 4.664 4.340 -0.001 0.000 0.266 360 Q C -0.848 175.344 176.000 0.320 0.000 1.002 360 Q CA -0.627 55.296 55.803 0.200 0.000 0.790 360 Q CB 1.669 30.538 28.738 0.218 0.000 1.272 360 Q HN 0.779 nan 8.270 nan 0.000 0.435 361 Q N 2.227 122.180 119.800 0.255 0.000 2.312 361 Q HA 0.297 4.636 4.340 -0.001 0.000 0.236 361 Q C -0.925 175.295 176.000 0.366 0.000 0.965 361 Q CA -0.251 55.707 55.803 0.258 0.000 0.894 361 Q CB 1.355 30.191 28.738 0.164 0.000 1.225 361 Q HN 0.741 nan 8.270 nan 0.000 0.478 362 E N 2.550 122.878 120.200 0.214 0.000 2.182 362 E HA 0.390 4.739 4.350 -0.001 0.000 0.258 362 E C -2.434 174.121 176.600 -0.075 0.000 0.879 362 E CA -2.447 53.914 56.400 -0.066 0.000 0.754 362 E CB 1.696 31.270 29.700 -0.210 0.000 1.162 362 E HN 0.442 nan 8.360 nan 0.000 0.419 363 P HA 0.066 nan 4.420 nan 0.000 0.274 363 P C -0.845 176.435 177.300 -0.033 0.000 1.237 363 P CA -0.260 62.840 63.100 -0.000 0.000 0.793 363 P CB 0.818 32.548 31.700 0.050 0.000 0.977 364 K N 2.118 122.513 120.400 -0.010 0.000 2.382 364 K HA 0.113 4.433 4.320 -0.001 0.000 0.275 364 K C 1.030 177.630 176.600 0.000 0.000 1.009 364 K CA 0.026 56.307 56.287 -0.010 0.000 0.970 364 K CB 0.400 32.901 32.500 0.000 0.000 0.934 364 K HN 0.375 nan 8.250 nan 0.000 0.479 365 R N 0.000 120.501 120.500 0.002 0.000 2.786 365 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 365 R CA 0.000 56.110 56.100 0.016 0.000 0.921 365 R CB 0.000 30.315 30.300 0.026 0.000 0.687 365 R HN 0.000 nan 8.270 nan 0.000 0.535