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 2g7e_1_A DATA FIRST_RESID 24 DATA SEQUENCE FSHAKNEAVK IYRDHPVSFY cGcEIRWQGK KGIPDLEScG YQVRKNENRA DATA SEQUENCE SRIEWEHVVP AWQFGHQLQc WQQGGRKNcT RTSPEFNQME ADLHNLTPAI DATA SEQUENCE GEVNGNRSNF SFSQWNGIDG VTYGQcEMQV NFKERTAMPP ERARGAIART DATA SEQUENCE YLYMSEQYGL RLSKAQNQLM QAWNNQYPVS EWEcVRDQKI EKVQGNSNRF DATA SEQUENCE VREQcPN 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 24 F HA 0.000 nan 4.527 nan 0.000 0.279 24 F C 0.000 175.820 175.800 0.033 0.000 0.967 24 F CA 0.000 58.046 58.000 0.076 0.000 1.383 24 F CB 0.000 39.085 39.000 0.142 0.000 1.145 25 S N 0.405 116.109 115.700 0.006 0.000 2.365 25 S HA -0.305 4.166 4.470 0.001 0.000 0.225 25 S C 1.456 175.995 174.600 -0.101 0.000 1.039 25 S CA 2.189 60.328 58.200 -0.101 0.000 1.033 25 S CB -0.629 62.573 63.200 0.004 0.000 0.887 25 S HN 0.628 nan 8.310 nan 0.000 0.447 26 H N 1.789 120.800 119.070 -0.098 0.000 2.321 26 H HA 0.032 4.588 4.556 0.001 0.000 0.300 26 H C 2.112 177.341 175.328 -0.165 0.000 1.087 26 H CA 1.802 57.788 56.048 -0.104 0.000 1.319 26 H CB -0.817 28.915 29.762 -0.050 0.000 1.379 26 H HN 0.283 nan 8.280 nan 0.000 0.501 27 A N 1.070 123.725 122.820 -0.274 0.000 1.908 27 A HA -0.220 4.101 4.320 0.001 0.000 0.218 27 A C 2.330 179.580 177.584 -0.555 0.000 1.181 27 A CA 2.055 53.871 52.037 -0.368 0.000 0.627 27 A CB -0.471 18.472 19.000 -0.096 0.000 0.818 27 A HN 0.549 nan 8.150 nan 0.000 0.445 28 K N -0.472 119.527 120.400 -0.668 0.000 2.097 28 K HA -0.129 4.192 4.320 0.001 0.000 0.206 28 K C 1.709 177.869 176.600 -0.733 0.000 1.049 28 K CA 1.317 57.029 56.287 -0.958 0.000 0.933 28 K CB -0.269 31.712 32.500 -0.865 0.000 0.717 28 K HN 0.405 nan 8.250 nan 0.000 0.442 29 N N 1.198 119.628 118.700 -0.451 0.000 2.166 29 N HA -0.147 4.594 4.740 0.001 0.000 0.186 29 N C 1.504 176.799 175.510 -0.359 0.000 1.019 29 N CA 1.115 53.978 53.050 -0.313 0.000 0.856 29 N CB -0.079 38.305 38.487 -0.170 0.000 0.993 29 N HN 0.225 nan 8.380 nan 0.000 0.426 30 E N 0.393 120.325 120.200 -0.446 0.000 2.285 30 E HA 0.080 4.431 4.350 0.001 0.000 0.194 30 E C 1.703 178.083 176.600 -0.367 0.000 0.997 30 E CA 0.287 56.455 56.400 -0.387 0.000 0.845 30 E CB -0.018 29.409 29.700 -0.456 0.000 0.782 30 E HN 0.319 nan 8.360 nan 0.000 0.491 31 A N 1.004 123.496 122.820 -0.547 0.000 1.929 31 A HA -0.073 4.248 4.320 0.001 0.000 0.216 31 A C 2.545 179.890 177.584 -0.398 0.000 1.176 31 A CA 0.814 52.489 52.037 -0.603 0.000 0.628 31 A CB -0.490 17.684 19.000 -1.376 0.000 0.816 31 A HN 0.098 nan 8.150 nan 0.000 0.444 32 V N 0.413 120.032 119.914 -0.493 0.000 2.287 32 V HA -0.305 3.816 4.120 0.001 0.000 0.248 32 V C 2.467 178.289 176.094 -0.454 0.000 1.053 32 V CA 2.425 64.442 62.300 -0.471 0.000 1.027 32 V CB -0.709 30.876 31.823 -0.398 0.000 0.646 32 V HN 0.541 nan 8.190 nan 0.000 0.447 33 K N -0.292 119.930 120.400 -0.296 0.000 2.032 33 K HA -0.151 4.170 4.320 0.001 0.000 0.209 33 K C 2.086 178.619 176.600 -0.113 0.000 1.048 33 K CA 1.764 57.931 56.287 -0.200 0.000 0.927 33 K CB -0.362 32.046 32.500 -0.155 0.000 0.712 33 K HN 0.374 nan 8.250 nan 0.000 0.441 34 I N 0.000 120.537 120.570 -0.056 0.000 2.248 34 I HA -0.289 3.882 4.170 0.001 0.000 0.248 34 I C 1.512 177.712 176.117 0.137 0.000 1.107 34 I CA 1.496 62.818 61.300 0.037 0.000 1.373 34 I CB -0.165 37.847 38.000 0.021 0.000 1.055 34 I HN 0.195 nan 8.210 nan 0.000 0.418 35 Y N 0.361 120.715 120.300 0.090 0.000 2.471 35 Y HA 0.097 4.647 4.550 0.001 0.000 0.286 35 Y C 2.219 178.141 175.900 0.037 0.000 1.188 35 Y CA -0.005 58.200 58.100 0.174 0.000 1.286 35 Y CB -0.337 38.377 38.460 0.423 0.000 1.072 35 Y HN 0.003 nan 8.280 nan 0.000 0.517 36 R N 0.046 120.512 120.500 -0.057 0.000 2.103 36 R HA -0.196 4.145 4.340 0.001 0.000 0.242 36 R C 0.784 177.139 176.300 0.092 0.000 1.142 36 R CA 1.831 57.910 56.100 -0.035 0.000 0.960 36 R CB -0.176 30.087 30.300 -0.062 0.000 0.858 36 R HN 0.312 nan 8.270 nan 0.000 0.439 37 D N -1.305 119.124 120.400 0.048 0.000 2.349 37 D HA -0.028 4.613 4.640 0.001 0.000 0.224 37 D C -0.125 176.087 176.300 -0.146 0.000 1.029 37 D CA 0.864 54.872 54.000 0.012 0.000 0.879 37 D CB 0.160 41.020 40.800 0.100 0.000 0.906 37 D HN 0.223 nan 8.370 nan 0.000 0.528 38 H N -0.501 118.336 119.070 -0.388 0.000 2.562 38 H HA 0.213 4.770 4.556 0.001 0.000 0.230 38 H C -2.540 172.704 175.328 -0.141 0.000 1.415 38 H CA -1.368 54.291 56.048 -0.647 0.000 1.454 38 H CB 1.022 29.531 29.762 -2.090 0.000 1.716 38 H HN -0.209 nan 8.280 nan 0.000 0.538 39 P HA 0.104 nan 4.420 nan 0.000 0.220 39 P C -0.902 176.200 177.300 -0.330 0.000 1.806 39 P CA 0.026 63.070 63.100 -0.094 0.000 0.976 39 P CB 0.239 31.859 31.700 -0.134 0.000 1.952 40 V N 0.803 120.512 119.914 -0.341 0.000 2.638 40 V HA 0.292 4.413 4.120 0.001 0.000 0.306 40 V C 0.605 176.621 176.094 -0.131 0.000 1.052 40 V CA -0.821 61.282 62.300 -0.327 0.000 0.885 40 V CB 2.055 33.565 31.823 -0.521 0.000 0.999 40 V HN 0.357 nan 8.190 nan 0.000 0.424 41 S N 3.670 119.275 115.700 -0.159 0.000 2.576 41 S HA 0.306 4.777 4.470 0.001 0.000 0.276 41 S C 0.720 175.315 174.600 -0.009 0.000 1.339 41 S CA -0.108 58.020 58.200 -0.119 0.000 1.039 41 S CB 0.678 63.769 63.200 -0.183 0.000 0.902 41 S HN 0.662 nan 8.310 nan 0.000 0.516 42 F N 2.389 122.231 119.950 -0.179 0.000 2.113 42 F HA 0.045 4.572 4.527 0.001 0.000 0.297 42 F C 1.423 177.067 175.800 -0.260 0.000 1.103 42 F CA 1.216 59.085 58.000 -0.219 0.000 1.248 42 F CB -0.476 38.293 39.000 -0.386 0.000 0.999 42 F HN 0.725 nan 8.300 nan 0.000 0.475 43 Y N -1.477 118.759 120.300 -0.107 0.000 2.262 43 Y HA -0.021 4.530 4.550 0.001 0.000 0.295 43 Y C 2.597 178.378 175.900 -0.199 0.000 1.121 43 Y CA 1.300 59.261 58.100 -0.232 0.000 1.144 43 Y CB -1.001 37.397 38.460 -0.102 0.000 1.043 43 Y HN 0.040 nan 8.280 nan 0.000 0.528 44 c N -1.365 117.256 118.600 0.034 0.000 2.865 44 c HA 0.486 5.056 4.570 0.001 0.000 0.280 44 c C 1.805 175.877 174.090 -0.029 0.000 1.255 44 c CA 0.416 56.755 56.329 0.016 0.000 1.705 44 c CB -0.497 42.059 42.510 0.077 0.000 2.080 44 c HN 0.815 nan 8.230 nan 0.000 0.591 45 G N 0.340 109.102 108.800 -0.063 0.000 2.176 45 G HA2 -0.253 3.708 3.960 0.001 0.000 0.252 45 G HA3 -0.253 3.708 3.960 0.001 0.000 0.252 45 G C -0.017 174.828 174.900 -0.092 0.000 1.024 45 G CA 0.152 45.207 45.100 -0.075 0.000 0.755 45 G HN 0.530 nan 8.290 nan 0.000 0.507 46 c N 1.001 119.534 118.600 -0.111 0.000 2.435 46 c HA 0.459 5.030 4.570 0.001 0.000 0.375 46 c C 1.184 175.158 174.090 -0.193 0.000 1.281 46 c CA -0.664 55.586 56.329 -0.133 0.000 1.963 46 c CB 0.142 42.565 42.510 -0.146 0.000 2.490 46 c HN 0.609 nan 8.230 nan 0.000 0.557 47 E N 2.239 122.329 120.200 -0.184 0.000 2.437 47 E HA 0.186 4.537 4.350 0.001 0.000 0.263 47 E C -0.651 175.772 176.600 -0.295 0.000 1.030 47 E CA 0.522 56.785 56.400 -0.228 0.000 0.934 47 E CB 0.543 30.137 29.700 -0.177 0.000 0.943 47 E HN 0.516 nan 8.360 nan 0.000 0.444 48 I N 2.065 122.396 120.570 -0.398 0.000 2.465 48 I HA 0.262 4.433 4.170 0.001 0.000 0.291 48 I C -0.123 175.654 176.117 -0.566 0.000 1.014 48 I CA -0.689 60.257 61.300 -0.589 0.000 1.093 48 I CB 1.793 39.208 38.000 -0.976 0.000 1.267 48 I HN 0.321 nan 8.210 nan 0.000 0.431 49 R N 6.056 126.288 120.500 -0.445 0.000 2.198 49 R HA 0.302 4.642 4.340 0.001 0.000 0.339 49 R C -1.573 174.557 176.300 -0.283 0.000 1.020 49 R CA -0.421 55.511 56.100 -0.280 0.000 0.864 49 R CB 0.634 30.846 30.300 -0.148 0.000 1.105 49 R HN 0.516 nan 8.270 nan 0.000 0.463 50 W N 3.724 125.010 121.300 -0.023 0.000 2.287 50 W HA 0.183 4.844 4.660 0.001 0.000 0.313 50 W C 0.195 176.715 176.519 0.001 0.000 1.267 50 W CA -0.339 57.006 57.345 0.000 0.000 1.201 50 W CB 0.942 30.417 29.460 0.025 0.000 1.196 50 W HN 0.451 nan 8.180 nan 0.000 0.536 51 Q N 3.422 123.379 119.800 0.262 0.000 2.309 51 Q HA 0.449 4.790 4.340 0.001 0.000 0.254 51 Q C 0.445 176.526 176.000 0.134 0.000 0.938 51 Q CA 0.318 56.209 55.803 0.146 0.000 0.789 51 Q CB 1.140 29.925 28.738 0.079 0.000 1.313 51 Q HN 0.753 nan 8.270 nan 0.000 0.438 52 G N 3.490 112.354 108.800 0.107 0.000 2.583 52 G HA2 -0.384 3.577 3.960 0.001 0.000 0.292 52 G HA3 -0.384 3.577 3.960 0.001 0.000 0.292 52 G C 0.250 175.210 174.900 0.100 0.000 1.203 52 G CA 0.436 45.585 45.100 0.081 0.000 0.987 52 G HN 0.624 nan 8.290 nan 0.000 0.554 53 K N 0.799 121.255 120.400 0.093 0.000 2.404 53 K HA 0.187 4.508 4.320 0.001 0.000 0.194 53 K C 1.059 177.783 176.600 0.206 0.000 1.023 53 K CA 0.353 56.702 56.287 0.102 0.000 1.094 53 K CB 0.300 32.835 32.500 0.058 0.000 0.841 53 K HN 0.411 nan 8.250 nan 0.000 0.523 54 K N 0.595 121.128 120.400 0.222 0.000 2.110 54 K HA 0.281 4.602 4.320 0.001 0.000 0.263 54 K C -0.542 176.252 176.600 0.322 0.000 0.975 54 K CA -0.524 55.898 56.287 0.225 0.000 0.895 54 K CB 1.437 34.005 32.500 0.115 0.000 1.060 54 K HN 0.046 nan 8.250 nan 0.000 0.448 55 G N 3.667 112.577 108.800 0.183 0.000 2.416 55 G HA2 0.539 4.499 3.960 0.001 0.000 0.324 55 G HA3 0.539 4.499 3.960 0.001 0.000 0.324 55 G C -0.820 173.928 174.900 -0.254 0.000 1.194 55 G CA -0.744 44.236 45.100 -0.199 0.000 0.922 55 G HN 0.578 nan 8.290 nan 0.000 0.467 56 I N 4.230 124.618 120.570 -0.303 0.000 2.382 56 I HA 0.294 4.465 4.170 0.001 0.000 0.285 56 I C -2.115 173.836 176.117 -0.277 0.000 1.007 56 I CA -2.249 58.918 61.300 -0.221 0.000 1.142 56 I CB 2.698 40.615 38.000 -0.138 0.000 1.289 56 I HN 0.265 nan 8.210 nan 0.000 0.453 57 P HA 0.078 nan 4.420 nan 0.000 0.279 57 P C -1.010 176.178 177.300 -0.187 0.000 1.239 57 P CA -0.230 62.710 63.100 -0.267 0.000 0.789 57 P CB 1.330 32.859 31.700 -0.285 0.000 0.933 58 D N 3.162 123.459 120.400 -0.170 0.000 2.441 58 D HA 0.110 4.751 4.640 0.001 0.000 0.221 58 D C 1.142 177.395 176.300 -0.080 0.000 1.156 58 D CA -0.308 53.625 54.000 -0.111 0.000 0.896 58 D CB 0.117 40.850 40.800 -0.112 0.000 1.028 58 D HN 0.204 nan 8.370 nan 0.000 0.509 59 L N 2.632 123.829 121.223 -0.044 0.000 2.141 59 L HA -0.111 4.230 4.340 0.001 0.000 0.209 59 L C 1.855 178.756 176.870 0.051 0.000 1.094 59 L CA 0.744 55.599 54.840 0.024 0.000 0.763 59 L CB -0.070 42.042 42.059 0.090 0.000 0.908 59 L HN 0.311 nan 8.230 nan 0.000 0.437 60 E N 0.263 120.473 120.200 0.017 0.000 2.110 60 E HA -0.195 4.156 4.350 0.001 0.000 0.193 60 E C 2.333 178.933 176.600 0.001 0.000 0.988 60 E CA 1.536 57.943 56.400 0.012 0.000 0.804 60 E CB -0.215 29.483 29.700 -0.002 0.000 0.745 60 E HN 0.486 nan 8.360 nan 0.000 0.458 61 S N -0.287 115.401 115.700 -0.020 0.000 2.400 61 S HA -0.195 4.276 4.470 0.001 0.000 0.232 61 S C 2.026 176.612 174.600 -0.024 0.000 1.025 61 S CA 1.133 59.312 58.200 -0.035 0.000 0.993 61 S CB -0.619 62.541 63.200 -0.066 0.000 0.808 61 S HN 0.524 nan 8.310 nan 0.000 0.478 62 c N -0.397 118.202 118.600 -0.003 0.000 3.255 62 c HA 0.797 5.367 4.570 0.001 0.000 0.282 62 c C 1.618 175.739 174.090 0.052 0.000 1.441 62 c CA -0.430 55.907 56.329 0.013 0.000 1.785 62 c CB -0.752 41.760 42.510 0.002 0.000 2.583 62 c HN 1.000 nan 8.230 nan 0.000 0.615 63 G N 0.948 109.778 108.800 0.051 0.000 2.258 63 G HA2 -0.337 3.624 3.960 0.001 0.000 0.274 63 G HA3 -0.337 3.624 3.960 0.001 0.000 0.274 63 G C -0.183 174.767 174.900 0.084 0.000 1.021 63 G CA 0.588 45.719 45.100 0.052 0.000 0.798 63 G HN 1.035 nan 8.290 nan 0.000 0.507 64 Y N 0.508 120.813 120.300 0.008 0.000 2.620 64 Y HA 0.381 4.932 4.550 0.001 0.000 0.330 64 Y C 0.718 176.646 175.900 0.047 0.000 1.186 64 Y CA 0.456 58.578 58.100 0.035 0.000 1.467 64 Y CB 0.666 39.136 38.460 0.018 0.000 1.262 64 Y HN 0.370 nan 8.280 nan 0.000 0.550 65 Q N 5.397 124.912 119.800 -0.474 0.000 2.347 65 Q HA 0.438 4.779 4.340 0.001 0.000 0.262 65 Q C -1.323 174.422 176.000 -0.425 0.000 0.980 65 Q CA -0.886 54.735 55.803 -0.305 0.000 0.867 65 Q CB 1.053 29.666 28.738 -0.209 0.000 1.242 65 Q HN 0.646 nan 8.270 nan 0.000 0.453 66 V N 5.329 125.206 119.914 -0.063 0.000 2.529 66 V HA -0.027 4.094 4.120 0.001 0.000 0.292 66 V C 1.366 177.469 176.094 0.015 0.000 1.028 66 V CA 0.622 62.988 62.300 0.109 0.000 1.074 66 V CB 0.916 32.842 31.823 0.171 0.000 0.958 66 V HN 0.849 nan 8.190 nan 0.000 0.481 67 R N 3.726 124.258 120.500 0.054 0.000 2.090 67 R HA 0.078 4.419 4.340 0.001 0.000 0.219 67 R C 1.679 177.995 176.300 0.026 0.000 1.100 67 R CA 1.400 57.493 56.100 -0.012 0.000 0.991 67 R CB 0.251 30.523 30.300 -0.047 0.000 0.893 67 R HN 0.750 nan 8.270 nan 0.000 0.443 68 K N -2.080 118.365 120.400 0.074 0.000 3.055 68 K HA 0.090 4.411 4.320 0.001 0.000 0.190 68 K C -0.571 176.069 176.600 0.066 0.000 1.786 68 K CA -0.167 56.152 56.287 0.054 0.000 1.423 68 K CB 0.448 32.974 32.500 0.044 0.000 2.075 68 K HN -0.095 nan 8.250 nan 0.000 0.629 69 N N 2.212 120.971 118.700 0.098 0.000 2.678 69 N HA 0.093 4.834 4.740 0.001 0.000 0.231 69 N C -0.285 175.279 175.510 0.089 0.000 1.038 69 N CA 0.291 53.392 53.050 0.084 0.000 0.932 69 N CB 1.137 39.678 38.487 0.090 0.000 1.176 69 N HN 0.253 nan 8.380 nan 0.000 0.511 70 E N 1.404 121.644 120.200 0.067 0.000 2.072 70 E HA -0.176 4.174 4.350 0.001 0.000 0.191 70 E C 1.399 178.026 176.600 0.045 0.000 0.985 70 E CA 0.785 57.222 56.400 0.062 0.000 0.801 70 E CB 0.127 29.854 29.700 0.045 0.000 0.750 70 E HN 0.589 nan 8.360 nan 0.000 0.452 71 N N 1.074 119.795 118.700 0.035 0.000 2.188 71 N HA -0.166 4.575 4.740 0.001 0.000 0.184 71 N C 1.761 177.282 175.510 0.018 0.000 1.018 71 N CA 0.850 53.913 53.050 0.023 0.000 0.858 71 N CB 0.127 38.628 38.487 0.022 0.000 0.989 71 N HN 0.092 nan 8.380 nan 0.000 0.426 72 R N 0.175 120.694 120.500 0.030 0.000 2.119 72 R HA 0.084 4.425 4.340 0.001 0.000 0.222 72 R C 2.231 178.529 176.300 -0.004 0.000 1.088 72 R CA 0.890 57.002 56.100 0.022 0.000 0.984 72 R CB -0.153 30.174 30.300 0.045 0.000 0.884 72 R HN 0.207 nan 8.270 nan 0.000 0.447 73 A N 1.101 123.935 122.820 0.023 0.000 2.067 73 A HA -0.129 4.191 4.320 0.001 0.000 0.219 73 A C 2.025 179.557 177.584 -0.087 0.000 1.158 73 A CA 1.620 53.644 52.037 -0.022 0.000 0.661 73 A CB -0.307 18.774 19.000 0.135 0.000 0.801 73 A HN 0.363 nan 8.150 nan 0.000 0.452 74 S N -0.323 115.349 115.700 -0.046 0.000 2.603 74 S HA 0.117 4.588 4.470 0.001 0.000 0.220 74 S C 0.660 175.210 174.600 -0.083 0.000 0.967 74 S CA 0.016 58.183 58.200 -0.055 0.000 0.920 74 S CB -0.275 62.912 63.200 -0.022 0.000 0.773 74 S HN 0.753 nan 8.310 nan 0.000 0.529 75 R N -0.428 120.009 120.500 -0.105 0.000 2.739 75 R HA 0.539 4.880 4.340 0.001 0.000 0.271 75 R C -1.401 174.796 176.300 -0.171 0.000 1.010 75 R CA -1.038 54.993 56.100 -0.115 0.000 0.897 75 R CB 0.587 30.852 30.300 -0.059 0.000 1.236 75 R HN 0.075 nan 8.270 nan 0.000 0.466 76 I N 1.983 122.424 120.570 -0.216 0.000 2.428 76 I HA 0.245 4.416 4.170 0.001 0.000 0.289 76 I C 0.199 176.158 176.117 -0.263 0.000 1.019 76 I CA -0.126 60.989 61.300 -0.309 0.000 1.351 76 I CB 1.279 39.010 38.000 -0.448 0.000 1.412 76 I HN 0.680 nan 8.210 nan 0.000 0.513 77 E N 4.518 124.550 120.200 -0.279 0.000 2.227 77 E HA 0.297 4.648 4.350 0.001 0.000 0.268 77 E C -1.518 174.880 176.600 -0.337 0.000 0.907 77 E CA -0.615 55.671 56.400 -0.191 0.000 0.786 77 E CB 1.632 31.318 29.700 -0.024 0.000 1.191 77 E HN 0.343 nan 8.360 nan 0.000 0.411 78 W N 2.029 123.330 121.300 0.002 0.000 2.437 78 W HA 0.160 4.821 4.660 0.001 0.000 0.312 78 W C 0.467 176.990 176.519 0.006 0.000 1.242 78 W CA -0.177 57.148 57.345 -0.033 0.000 1.340 78 W CB 0.417 29.816 29.460 -0.103 0.000 1.327 78 W HN 0.410 nan 8.180 nan 0.000 0.476 79 E N 2.886 123.164 120.200 0.130 0.000 2.289 79 E HA 0.092 4.443 4.350 0.001 0.000 0.278 79 E C -0.970 175.701 176.600 0.119 0.000 1.032 79 E CA -0.355 56.132 56.400 0.145 0.000 0.854 79 E CB 0.334 30.112 29.700 0.131 0.000 1.046 79 E HN 0.364 nan 8.360 nan 0.000 0.409 80 H N 3.739 122.980 119.070 0.284 0.000 2.846 80 H HA 0.125 4.682 4.556 0.001 0.000 0.278 80 H C 1.024 176.514 175.328 0.270 0.000 1.117 80 H CA -0.426 55.784 56.048 0.269 0.000 1.406 80 H CB 0.933 30.863 29.762 0.280 0.000 1.445 80 H HN 0.388 nan 8.280 nan 0.000 0.469 81 V N 3.535 123.649 119.914 0.333 0.000 2.261 81 V HA -0.162 3.959 4.120 0.001 0.000 0.246 81 V C 0.777 177.122 176.094 0.419 0.000 1.047 81 V CA 1.113 63.664 62.300 0.418 0.000 1.015 81 V CB 0.013 32.007 31.823 0.286 0.000 0.642 81 V HN 0.418 nan 8.190 nan 0.000 0.446 82 V N 2.655 122.648 119.914 0.130 0.000 2.408 82 V HA 0.224 4.345 4.120 0.001 0.000 0.267 82 V C -2.205 174.027 176.094 0.230 0.000 1.047 82 V CA -1.611 60.657 62.300 -0.054 0.000 0.937 82 V CB 0.650 32.345 31.823 -0.213 0.000 0.999 82 V HN 0.338 nan 8.190 nan 0.000 0.472 83 P HA 0.125 nan 4.420 nan 0.000 0.269 83 P C 0.737 177.829 177.300 -0.347 0.000 1.215 83 P CA 0.006 63.151 63.100 0.076 0.000 0.780 83 P CB 0.785 32.552 31.700 0.111 0.000 0.898 84 A N 2.064 124.533 122.820 -0.586 0.000 1.927 84 A HA -0.224 4.096 4.320 0.001 0.000 0.220 84 A C 2.029 179.059 177.584 -0.923 0.000 1.185 84 A CA 1.779 53.056 52.037 -1.267 0.000 0.639 84 A CB -2.018 16.780 19.000 -0.335 0.000 0.820 84 A HN 0.765 nan 8.150 nan 0.000 0.451 85 W N 0.275 121.251 121.300 -0.540 0.000 2.335 85 W HA -0.267 4.394 4.660 0.001 0.000 0.311 85 W C 2.446 178.584 176.519 -0.635 0.000 1.213 85 W CA 2.229 59.171 57.345 -0.672 0.000 1.274 85 W CB -0.220 29.088 29.460 -0.253 0.000 1.148 85 W HN 0.505 nan 8.180 nan 0.000 0.498 86 Q N -0.390 119.334 119.800 -0.127 0.000 2.119 86 Q HA -0.216 4.125 4.340 0.001 0.000 0.201 86 Q C 2.119 178.030 176.000 -0.149 0.000 0.972 86 Q CA 2.039 57.814 55.803 -0.047 0.000 0.847 86 Q CB -0.636 28.227 28.738 0.207 0.000 0.903 86 Q HN 0.482 nan 8.270 nan 0.000 0.433 87 F N -2.490 117.353 119.950 -0.178 0.000 2.743 87 F HA 0.425 4.953 4.527 0.001 0.000 0.297 87 F C 1.389 177.044 175.800 -0.240 0.000 1.131 87 F CA 0.621 58.498 58.000 -0.205 0.000 1.426 87 F CB -0.396 38.472 39.000 -0.221 0.000 1.116 87 F HN -0.014 nan 8.300 nan 0.000 0.583 88 G N 0.151 108.657 108.800 -0.491 0.000 2.781 88 G HA2 -0.044 3.917 3.960 0.001 0.000 0.208 88 G HA3 -0.044 3.917 3.960 0.001 0.000 0.208 88 G C 1.503 175.840 174.900 -0.939 0.000 1.099 88 G CA 0.506 45.352 45.100 -0.422 0.000 0.776 88 G HN 0.567 nan 8.290 nan 0.000 0.532 89 H N 0.696 118.743 119.070 -1.704 0.000 2.421 89 H HA 0.003 4.559 4.556 0.001 0.000 0.298 89 H C 1.710 176.587 175.328 -0.752 0.000 1.087 89 H CA 1.392 56.356 56.048 -1.806 0.000 1.330 89 H CB -0.260 28.146 29.762 -2.259 0.000 1.388 89 H HN 0.395 nan 8.280 nan 0.000 0.526 90 Q N 0.764 119.839 119.800 -1.207 0.000 2.435 90 Q HA 0.189 4.530 4.340 0.001 0.000 0.207 90 Q C 0.629 176.429 176.000 -0.334 0.000 0.956 90 Q CA -0.115 55.242 55.803 -0.743 0.000 0.917 90 Q CB 0.378 28.711 28.738 -0.676 0.000 0.997 90 Q HN 0.412 nan 8.270 nan 0.000 0.497 91 L N 1.263 122.338 121.223 -0.247 0.000 2.456 91 L HA -0.047 4.294 4.340 0.001 0.000 0.272 91 L C 1.470 178.324 176.870 -0.026 0.000 1.189 91 L CA -0.357 54.434 54.840 -0.082 0.000 0.846 91 L CB 0.402 42.460 42.059 -0.002 0.000 1.111 91 L HN 0.071 nan 8.230 nan 0.000 0.475 92 Q N 2.001 121.791 119.800 -0.016 0.000 2.112 92 Q HA -0.206 4.135 4.340 0.001 0.000 0.206 92 Q C 2.223 178.231 176.000 0.013 0.000 0.987 92 Q CA 2.434 58.236 55.803 -0.002 0.000 0.858 92 Q CB -0.432 28.303 28.738 -0.005 0.000 0.905 92 Q HN 0.976 nan 8.270 nan 0.000 0.420 93 c N -1.452 117.154 118.600 0.010 0.000 2.413 93 c HA -0.108 4.462 4.570 0.001 0.000 0.277 93 c C 2.333 176.407 174.090 -0.026 0.000 1.265 93 c CA 0.562 56.881 56.329 -0.018 0.000 1.752 93 c CB -1.806 40.681 42.510 -0.038 0.000 1.998 93 c HN 0.701 nan 8.230 nan 0.000 0.489 94 W N 1.712 122.902 121.300 -0.183 0.000 2.409 94 W HA -0.017 4.644 4.660 0.002 0.000 0.299 94 W C 2.515 178.967 176.519 -0.113 0.000 1.203 94 W CA 1.660 58.890 57.345 -0.193 0.000 1.298 94 W CB -0.713 28.601 29.460 -0.242 0.000 1.127 94 W HN 0.513 nan 8.180 nan 0.000 0.528 95 Q N 0.063 119.981 119.800 0.196 0.000 2.152 95 Q HA -0.283 4.058 4.340 0.001 0.000 0.206 95 Q C 2.172 178.201 176.000 0.048 0.000 0.985 95 Q CA 2.163 58.039 55.803 0.121 0.000 0.863 95 Q CB -0.320 28.453 28.738 0.059 0.000 0.904 95 Q HN 0.472 nan 8.270 nan 0.000 0.422 96 Q N -1.854 117.950 119.800 0.005 0.000 2.250 96 Q HA 0.038 4.379 4.340 0.001 0.000 0.200 96 Q C 1.122 177.083 176.000 -0.063 0.000 0.941 96 Q CA 1.002 56.790 55.803 -0.024 0.000 0.872 96 Q CB 0.681 29.404 28.738 -0.025 0.000 0.965 96 Q HN 0.372 nan 8.270 nan 0.000 0.480 97 G N -0.600 108.126 108.800 -0.123 0.000 5.070 97 G HA2 0.418 4.379 3.960 0.001 0.000 0.249 97 G HA3 0.418 4.379 3.960 0.001 0.000 0.249 97 G C 0.314 175.011 174.900 -0.339 0.000 0.931 97 G CA -0.018 44.973 45.100 -0.181 0.000 0.753 97 G HN 0.426 nan 8.290 nan 0.000 0.320 98 G N 0.666 109.147 108.800 -0.531 0.000 2.682 98 G HA2 -0.336 3.625 3.960 0.001 0.000 0.256 98 G HA3 -0.336 3.625 3.960 0.001 0.000 0.256 98 G C 0.965 175.121 174.900 -1.241 0.000 1.333 98 G CA 0.573 44.999 45.100 -1.124 0.000 0.904 98 G HN 0.615 nan 8.290 nan 0.000 0.569 99 R N 0.267 119.827 120.500 -1.567 0.000 2.113 99 R HA -0.173 4.167 4.340 0.001 0.000 0.244 99 R C 2.656 178.623 176.300 -0.554 0.000 1.142 99 R CA 2.468 57.931 56.100 -1.062 0.000 0.953 99 R CB -0.415 29.520 30.300 -0.607 0.000 0.860 99 R HN 0.619 nan 8.270 nan 0.000 0.438 100 K N -0.074 120.099 120.400 -0.379 0.000 2.063 100 K HA -0.219 4.102 4.320 0.001 0.000 0.208 100 K C 1.890 178.378 176.600 -0.186 0.000 1.048 100 K CA 1.981 58.149 56.287 -0.198 0.000 0.928 100 K CB -0.203 32.209 32.500 -0.147 0.000 0.713 100 K HN 0.129 nan 8.250 nan 0.000 0.442 101 N N 0.169 118.722 118.700 -0.245 0.000 2.188 101 N HA -0.129 4.611 4.740 0.001 0.000 0.184 101 N C 1.459 176.866 175.510 -0.172 0.000 1.018 101 N CA 1.535 54.477 53.050 -0.179 0.000 0.858 101 N CB -0.311 38.067 38.487 -0.181 0.000 0.989 101 N HN 0.266 nan 8.380 nan 0.000 0.426 102 c N -0.774 117.646 118.600 -0.300 0.000 2.440 102 c HA 0.005 4.576 4.570 0.001 0.000 0.278 102 c C 2.520 176.565 174.090 -0.075 0.000 1.295 102 c CA 1.047 57.203 56.329 -0.288 0.000 1.738 102 c CB -1.298 40.759 42.510 -0.755 0.000 1.987 102 c HN 0.516 nan 8.230 nan 0.000 0.492 103 T N 0.040 114.562 114.554 -0.054 0.000 2.803 103 T HA -0.217 4.134 4.350 0.001 0.000 0.269 103 T C 2.013 176.771 174.700 0.097 0.000 1.052 103 T CA 1.365 63.557 62.100 0.153 0.000 1.136 103 T CB -0.233 68.718 68.868 0.138 0.000 0.864 103 T HN 0.574 nan 8.240 nan 0.000 0.467 104 R N -0.233 120.282 120.500 0.026 0.000 2.140 104 R HA 0.058 4.398 4.340 0.001 0.000 0.213 104 R C 1.906 178.221 176.300 0.026 0.000 1.059 104 R CA 1.003 57.117 56.100 0.022 0.000 1.000 104 R CB 0.160 30.457 30.300 -0.006 0.000 0.910 104 R HN 0.183 nan 8.270 nan 0.000 0.455 105 T N -1.332 113.233 114.554 0.019 0.000 2.990 105 T HA 0.114 4.464 4.350 0.001 0.000 0.250 105 T C -0.092 174.634 174.700 0.042 0.000 1.041 105 T CA 0.231 62.342 62.100 0.017 0.000 1.010 105 T CB 0.595 69.457 68.868 -0.009 0.000 1.003 105 T HN -0.033 nan 8.240 nan 0.000 0.499 106 S N 1.552 117.300 115.700 0.079 0.000 2.664 106 S HA 0.390 4.861 4.470 0.001 0.000 0.262 106 S C -2.335 172.352 174.600 0.145 0.000 1.229 106 S CA -1.543 56.726 58.200 0.116 0.000 1.151 106 S CB 1.254 64.544 63.200 0.150 0.000 1.054 106 S HN -0.095 nan 8.310 nan 0.000 0.483 107 P HA -0.170 nan 4.420 nan 0.000 0.216 107 P C 1.380 178.718 177.300 0.062 0.000 1.150 107 P CA 0.957 64.102 63.100 0.075 0.000 0.843 107 P CB 0.212 31.943 31.700 0.052 0.000 0.787 108 E N -1.085 119.155 120.200 0.066 0.000 2.033 108 E HA -0.259 4.092 4.350 0.001 0.000 0.199 108 E C 1.875 178.479 176.600 0.008 0.000 1.011 108 E CA 1.248 57.671 56.400 0.039 0.000 0.815 108 E CB -0.731 29.003 29.700 0.057 0.000 0.755 108 E HN 0.143 nan 8.360 nan 0.000 0.451 109 F N 1.901 121.842 119.950 -0.014 0.000 2.134 109 F HA -0.199 4.329 4.527 0.001 0.000 0.299 109 F C 1.952 177.753 175.800 0.001 0.000 1.097 109 F CA 1.851 59.864 58.000 0.020 0.000 1.264 109 F CB -0.325 38.734 39.000 0.098 0.000 1.001 109 F HN 0.057 nan 8.300 nan 0.000 0.479 110 N N 0.507 119.211 118.700 0.007 0.000 2.166 110 N HA -0.225 4.516 4.740 0.001 0.000 0.186 110 N C 1.926 177.344 175.510 -0.154 0.000 1.019 110 N CA 1.381 54.395 53.050 -0.060 0.000 0.856 110 N CB -0.737 37.808 38.487 0.097 0.000 0.993 110 N HN 0.540 nan 8.380 nan 0.000 0.426 111 Q N 0.326 120.045 119.800 -0.135 0.000 2.061 111 Q HA -0.082 4.259 4.340 0.001 0.000 0.204 111 Q C 1.985 177.790 176.000 -0.326 0.000 0.984 111 Q CA 1.303 57.024 55.803 -0.136 0.000 0.846 111 Q CB 0.018 28.727 28.738 -0.049 0.000 0.902 111 Q HN 0.364 nan 8.270 nan 0.000 0.421 112 M N -0.155 119.050 119.600 -0.657 0.000 2.117 112 M HA -0.179 4.302 4.480 0.001 0.000 0.262 112 M C 2.075 177.745 176.300 -1.049 0.000 1.065 112 M CA 1.504 56.108 55.300 -1.161 0.000 1.114 112 M CB -0.293 31.381 32.600 -1.543 0.000 1.361 112 M HN 0.248 nan 8.290 nan 0.000 0.408 113 E N 0.300 119.993 120.200 -0.844 0.000 2.204 113 E HA -0.117 4.233 4.350 0.001 0.000 0.194 113 E C 1.621 178.207 176.600 -0.022 0.000 0.989 113 E CA 1.008 57.124 56.400 -0.475 0.000 0.824 113 E CB 0.139 29.489 29.700 -0.584 0.000 0.756 113 E HN 0.478 nan 8.360 nan 0.000 0.477 114 A N 0.619 123.411 122.820 -0.047 0.000 2.238 114 A HA -0.015 4.305 4.320 0.001 0.000 0.210 114 A C 0.666 178.264 177.584 0.023 0.000 1.179 114 A CA -0.136 51.953 52.037 0.085 0.000 0.827 114 A CB 0.167 19.204 19.000 0.062 0.000 0.856 114 A HN 0.130 nan 8.150 nan 0.000 0.488 115 D N 0.616 121.009 120.400 -0.011 0.000 2.412 115 D HA 0.112 4.753 4.640 0.001 0.000 0.257 115 D C 0.941 177.259 176.300 0.029 0.000 1.217 115 D CA 0.123 54.156 54.000 0.054 0.000 0.897 115 D CB 0.508 41.411 40.800 0.172 0.000 1.132 115 D HN 0.297 nan 8.370 nan 0.000 0.493 116 L N 4.096 125.259 121.223 -0.101 0.000 2.275 116 L HA -0.148 4.192 4.340 0.001 0.000 0.215 116 L C 2.119 178.905 176.870 -0.140 0.000 1.119 116 L CA 0.543 55.286 54.840 -0.162 0.000 0.790 116 L CB -0.302 41.603 42.059 -0.257 0.000 0.919 116 L HN 0.534 nan 8.230 nan 0.000 0.443 117 H N -0.864 118.186 119.070 -0.034 0.000 2.456 117 H HA -0.122 4.435 4.556 0.002 0.000 0.296 117 H C 1.538 176.871 175.328 0.007 0.000 1.079 117 H CA 1.305 57.283 56.048 -0.117 0.000 1.322 117 H CB -0.067 29.424 29.762 -0.451 0.000 1.388 117 H HN 0.324 nan 8.280 nan 0.000 0.538 118 N N -0.015 118.804 118.700 0.199 0.000 2.230 118 N HA 0.069 4.810 4.740 0.001 0.000 0.202 118 N C -0.566 175.041 175.510 0.162 0.000 1.119 118 N CA 0.001 53.170 53.050 0.200 0.000 0.851 118 N CB 0.307 38.934 38.487 0.233 0.000 0.990 118 N HN 0.080 nan 8.380 nan 0.000 0.497 119 L N 0.773 122.069 121.223 0.121 0.000 2.313 119 L HA 0.484 4.825 4.340 0.001 0.000 0.283 119 L C -0.263 176.719 176.870 0.186 0.000 1.013 119 L CA -0.613 54.310 54.840 0.138 0.000 0.816 119 L CB 1.732 43.841 42.059 0.083 0.000 1.236 119 L HN 0.091 nan 8.230 nan 0.000 0.419 120 T N 0.551 115.160 114.554 0.090 0.000 2.903 120 T HA 0.614 4.965 4.350 0.001 0.000 0.299 120 T C -3.014 171.497 174.700 -0.315 0.000 1.093 120 T CA -2.199 59.814 62.100 -0.144 0.000 1.002 120 T CB 2.378 70.767 68.868 -0.799 0.000 1.127 120 T HN 0.199 nan 8.240 nan 0.000 0.488 121 P HA 0.563 nan 4.420 nan 0.000 0.293 121 P C -1.137 175.896 177.300 -0.444 0.000 1.313 121 P CA -0.314 62.207 63.100 -0.965 0.000 0.787 121 P CB 0.986 32.099 31.700 -0.979 0.000 0.910 122 A N 4.726 127.333 122.820 -0.354 0.000 2.374 122 A HA 0.589 4.910 4.320 0.001 0.000 0.317 122 A C 0.109 177.586 177.584 -0.179 0.000 1.094 122 A CA -1.129 50.834 52.037 -0.122 0.000 0.765 122 A CB 0.761 19.833 19.000 0.120 0.000 1.268 122 A HN 0.472 nan 8.150 nan 0.000 0.438 123 I N 2.238 122.702 120.570 -0.177 0.000 2.821 123 I HA -0.085 4.085 4.170 0.001 0.000 0.294 123 I C 1.802 177.826 176.117 -0.154 0.000 1.210 123 I CA 0.726 61.865 61.300 -0.268 0.000 1.430 123 I CB 0.576 38.270 38.000 -0.510 0.000 1.356 123 I HN 0.923 nan 8.210 nan 0.000 0.563 124 G N 4.741 113.461 108.800 -0.134 0.000 2.469 124 G HA2 -0.290 3.671 3.960 0.001 0.000 0.219 124 G HA3 -0.290 3.671 3.960 0.001 0.000 0.219 124 G C 1.423 176.328 174.900 0.007 0.000 1.150 124 G CA 0.883 45.954 45.100 -0.049 0.000 0.763 124 G HN 0.827 nan 8.290 nan 0.000 0.561 125 E N -0.074 120.137 120.200 0.019 0.000 2.077 125 E HA -0.114 4.237 4.350 0.001 0.000 0.193 125 E C 2.597 179.274 176.600 0.129 0.000 0.989 125 E CA 1.223 57.696 56.400 0.122 0.000 0.800 125 E CB -0.119 29.722 29.700 0.235 0.000 0.746 125 E HN 0.260 nan 8.360 nan 0.000 0.452 126 V N 1.579 121.513 119.914 0.033 0.000 2.295 126 V HA -0.282 3.839 4.120 0.001 0.000 0.246 126 V C 2.358 178.445 176.094 -0.012 0.000 1.049 126 V CA 2.036 64.286 62.300 -0.084 0.000 1.024 126 V CB -0.987 30.721 31.823 -0.191 0.000 0.648 126 V HN 0.399 nan 8.190 nan 0.000 0.447 127 N N 1.084 119.820 118.700 0.060 0.000 2.036 127 N HA -0.165 4.576 4.740 0.001 0.000 0.195 127 N C 1.824 177.371 175.510 0.062 0.000 1.037 127 N CA 2.174 55.286 53.050 0.104 0.000 0.855 127 N CB -0.697 37.854 38.487 0.106 0.000 1.033 127 N HN 0.404 nan 8.380 nan 0.000 0.423 128 G N -0.410 108.428 108.800 0.064 0.000 2.402 128 G HA2 -0.233 3.728 3.960 0.001 0.000 0.216 128 G HA3 -0.233 3.728 3.960 0.001 0.000 0.216 128 G C 1.568 176.494 174.900 0.044 0.000 1.162 128 G CA 0.629 45.764 45.100 0.059 0.000 0.777 128 G HN 0.319 nan 8.290 nan 0.000 0.539 129 N N 0.318 119.080 118.700 0.104 0.000 2.084 129 N HA -0.075 4.665 4.740 0.001 0.000 0.190 129 N C 2.155 177.588 175.510 -0.129 0.000 1.030 129 N CA 0.702 53.868 53.050 0.194 0.000 0.849 129 N CB -0.360 38.331 38.487 0.340 0.000 1.012 129 N HN 0.184 nan 8.380 nan 0.000 0.423 130 R N 1.409 121.801 120.500 -0.181 0.000 2.148 130 R HA -0.029 4.312 4.340 0.001 0.000 0.223 130 R C 0.947 176.899 176.300 -0.581 0.000 1.088 130 R CA 0.781 56.689 56.100 -0.319 0.000 0.985 130 R CB -0.345 29.868 30.300 -0.146 0.000 0.880 130 R HN 0.159 nan 8.270 nan 0.000 0.451 131 S N 0.502 115.979 115.700 -0.371 0.000 4.059 131 S HA -0.305 4.166 4.470 0.001 0.000 0.624 131 S C 0.366 174.851 174.600 -0.190 0.000 2.019 131 S CA 1.857 59.855 58.200 -0.336 0.000 4.197 131 S CB -1.495 61.306 63.200 -0.664 0.000 0.215 131 S HN 0.783 nan 8.310 nan 0.000 0.609 132 N N 1.371 119.972 118.700 -0.165 0.000 2.275 132 N HA 0.257 4.997 4.740 0.001 0.000 0.236 132 N C -0.368 175.180 175.510 0.064 0.000 1.154 132 N CA -0.211 52.827 53.050 -0.019 0.000 0.866 132 N CB -0.483 38.002 38.487 -0.003 0.000 1.093 132 N HN 0.301 nan 8.380 nan 0.000 0.515 133 F N 1.542 121.415 119.950 -0.130 0.000 2.563 133 F HA 0.207 4.734 4.527 0.001 0.000 0.363 133 F C 1.197 176.845 175.800 -0.252 0.000 1.123 133 F CA -1.247 56.655 58.000 -0.163 0.000 1.307 133 F CB 0.142 39.065 39.000 -0.128 0.000 1.115 133 F HN -0.129 nan 8.300 nan 0.000 0.592 134 S N 2.856 118.558 115.700 0.003 0.000 2.585 134 S HA 0.370 4.841 4.470 0.001 0.000 0.273 134 S C -0.404 174.147 174.600 -0.082 0.000 1.339 134 S CA -0.524 57.632 58.200 -0.073 0.000 1.028 134 S CB 0.300 63.494 63.200 -0.010 0.000 0.906 134 S HN 0.222 nan 8.310 nan 0.000 0.528 135 F N 1.533 121.557 119.950 0.124 0.000 2.389 135 F HA 0.539 5.067 4.527 0.002 0.000 0.337 135 F C 1.077 176.914 175.800 0.062 0.000 1.112 135 F CA -0.062 58.026 58.000 0.146 0.000 1.192 135 F CB 0.961 40.097 39.000 0.227 0.000 1.185 135 F HN 0.506 nan 8.300 nan 0.000 0.552 136 S N 0.723 116.649 115.700 0.377 0.000 2.776 136 S HA 0.666 5.136 4.470 0.001 0.000 0.292 136 S C -1.619 173.136 174.600 0.259 0.000 1.187 136 S CA -0.780 57.564 58.200 0.239 0.000 0.834 136 S CB 1.652 65.068 63.200 0.360 0.000 1.199 136 S HN 0.649 nan 8.310 nan 0.000 0.514 137 Q N 0.278 120.214 119.800 0.227 0.000 2.359 137 Q HA 0.758 5.098 4.340 0.001 0.000 0.274 137 Q C -1.480 174.638 176.000 0.198 0.000 1.074 137 Q CA -0.974 54.884 55.803 0.092 0.000 0.810 137 Q CB 1.688 30.587 28.738 0.269 0.000 1.342 137 Q HN 0.732 nan 8.270 nan 0.000 0.427 138 W N 0.262 121.634 121.300 0.119 0.000 3.038 138 W HA 0.559 5.220 4.660 0.001 0.000 0.347 138 W C -1.389 175.170 176.519 0.066 0.000 1.219 138 W CA -0.919 56.471 57.345 0.076 0.000 1.142 138 W CB 0.856 30.347 29.460 0.051 0.000 1.484 138 W HN 0.720 nan 8.180 nan 0.000 0.586 139 N N 0.363 119.290 118.700 0.379 0.000 2.489 139 N HA 0.473 5.213 4.740 0.001 0.000 0.284 139 N C 0.581 176.282 175.510 0.319 0.000 1.158 139 N CA 0.758 53.954 53.050 0.243 0.000 0.965 139 N CB 1.329 39.910 38.487 0.158 0.000 1.195 139 N HN 1.119 nan 8.380 nan 0.000 0.506 140 G N 1.050 109.972 108.800 0.203 0.000 2.601 140 G HA2 -0.226 3.735 3.960 0.001 0.000 0.261 140 G HA3 -0.226 3.735 3.960 0.001 0.000 0.261 140 G C -0.568 174.479 174.900 0.244 0.000 1.289 140 G CA -0.336 44.869 45.100 0.175 0.000 0.920 140 G HN 0.538 nan 8.290 nan 0.000 0.571 141 I N 1.342 122.017 120.570 0.175 0.000 2.328 141 I HA 0.460 4.631 4.170 0.001 0.000 0.287 141 I C -0.250 175.944 176.117 0.128 0.000 1.012 141 I CA -0.073 61.335 61.300 0.180 0.000 1.195 141 I CB 1.207 39.264 38.000 0.096 0.000 1.350 141 I HN 0.565 nan 8.210 nan 0.000 0.464 142 D N 4.718 125.223 120.400 0.176 0.000 2.945 142 D HA 0.559 5.200 4.640 0.001 0.000 0.340 142 D C -0.122 176.151 176.300 -0.044 0.000 1.240 142 D CA -0.018 53.929 54.000 -0.089 0.000 0.749 142 D CB 0.637 41.146 40.800 -0.484 0.000 1.217 142 D HN 0.814 nan 8.370 nan 0.000 0.514 143 G N -0.730 108.120 108.800 0.084 0.000 2.316 143 G HA2 0.366 4.326 3.960 0.001 0.000 0.296 143 G HA3 0.366 4.326 3.960 0.001 0.000 0.296 143 G C -0.714 174.229 174.900 0.071 0.000 1.399 143 G CA -0.239 44.916 45.100 0.092 0.000 0.833 143 G HN 0.525 nan 8.290 nan 0.000 0.565 144 V N -0.833 119.099 119.914 0.029 0.000 2.843 144 V HA 0.752 4.873 4.120 0.001 0.000 0.305 144 V C 0.650 176.618 176.094 -0.210 0.000 1.065 144 V CA 0.801 63.059 62.300 -0.071 0.000 1.116 144 V CB 0.754 32.563 31.823 -0.023 0.000 0.968 144 V HN 1.646 nan 8.190 nan 0.000 0.487 145 T N 1.198 115.543 114.554 -0.348 0.000 2.926 145 T HA 0.698 5.049 4.350 0.001 0.000 0.289 145 T C -0.754 173.560 174.700 -0.643 0.000 1.054 145 T CA -0.443 61.469 62.100 -0.314 0.000 1.015 145 T CB 1.775 70.582 68.868 -0.101 0.000 1.167 145 T HN 0.651 nan 8.240 nan 0.000 0.526 146 Y N 0.101 120.331 120.300 -0.117 0.000 2.685 146 Y HA 0.532 5.082 4.550 0.001 0.000 0.257 146 Y C 1.498 177.216 175.900 -0.303 0.000 1.053 146 Y CA -0.128 57.798 58.100 -0.291 0.000 1.106 146 Y CB 0.491 38.804 38.460 -0.245 0.000 1.193 146 Y HN 1.376 nan 8.280 nan 0.000 0.602 147 G N 0.951 109.685 108.800 -0.109 0.000 2.536 147 G HA2 -0.423 3.538 3.960 0.001 0.000 0.277 147 G HA3 -0.423 3.538 3.960 0.001 0.000 0.277 147 G C 1.102 175.987 174.900 -0.026 0.000 1.155 147 G CA 0.699 45.751 45.100 -0.080 0.000 0.960 147 G HN 0.387 nan 8.290 nan 0.000 0.544 148 Q N -0.114 119.680 119.800 -0.010 0.000 2.269 148 Q HA 0.108 4.449 4.340 0.001 0.000 0.201 148 Q C 1.682 177.699 176.000 0.027 0.000 0.946 148 Q CA 0.916 56.724 55.803 0.009 0.000 0.877 148 Q CB -0.179 28.567 28.738 0.012 0.000 0.963 148 Q HN 0.807 nan 8.270 nan 0.000 0.472 149 c N 2.064 120.699 118.600 0.059 0.000 2.648 149 c HA 0.061 4.631 4.570 0.001 0.000 0.419 149 c C 0.913 175.050 174.090 0.080 0.000 1.352 149 c CA -0.251 56.128 56.329 0.084 0.000 1.816 149 c CB 0.152 42.769 42.510 0.178 0.000 2.598 149 c HN 0.484 nan 8.230 nan 0.000 0.598 150 E N 3.017 123.234 120.200 0.029 0.000 2.489 150 E HA 0.080 4.431 4.350 0.001 0.000 0.193 150 E C 0.470 177.075 176.600 0.008 0.000 1.057 150 E CA -0.040 56.364 56.400 0.006 0.000 0.866 150 E CB -0.108 29.563 29.700 -0.048 0.000 0.916 150 E HN 0.821 nan 8.360 nan 0.000 0.500 151 M N 1.510 121.131 119.600 0.034 0.000 2.250 151 M HA -0.050 4.431 4.480 0.001 0.000 0.337 151 M C -0.520 175.896 176.300 0.193 0.000 1.161 151 M CA 0.999 56.309 55.300 0.017 0.000 1.088 151 M CB 0.406 32.912 32.600 -0.156 0.000 1.639 151 M HN -0.077 nan 8.290 nan 0.000 0.447 152 Q N 3.167 123.034 119.800 0.112 0.000 2.356 152 Q HA 0.632 4.972 4.340 0.001 0.000 0.270 152 Q C -1.641 174.527 176.000 0.280 0.000 1.058 152 Q CA -0.941 55.006 55.803 0.240 0.000 0.802 152 Q CB 2.625 31.540 28.738 0.296 0.000 1.303 152 Q HN 0.561 nan 8.270 nan 0.000 0.444 153 V N 2.754 122.805 119.914 0.228 0.000 2.444 153 V HA 0.292 4.412 4.120 0.001 0.000 0.294 153 V C -0.592 175.422 176.094 -0.133 0.000 1.022 153 V CA -0.849 61.486 62.300 0.058 0.000 0.850 153 V CB 1.752 33.504 31.823 -0.118 0.000 0.992 153 V HN 0.642 nan 8.190 nan 0.000 0.426 154 N N 3.871 122.542 118.700 -0.049 0.000 2.527 154 N HA 0.326 5.067 4.740 0.001 0.000 0.236 154 N C 0.418 175.783 175.510 -0.242 0.000 0.999 154 N CA -0.366 52.587 53.050 -0.162 0.000 0.935 154 N CB 0.793 39.145 38.487 -0.225 0.000 1.132 154 N HN 0.447 nan 8.380 nan 0.000 0.511 155 F N 2.297 122.280 119.950 0.056 0.000 2.186 155 F HA 0.036 4.564 4.527 0.002 0.000 0.299 155 F C 2.041 177.777 175.800 -0.106 0.000 1.090 155 F CA 0.918 58.962 58.000 0.073 0.000 1.307 155 F CB 0.125 39.212 39.000 0.146 0.000 1.019 155 F HN 0.395 nan 8.300 nan 0.000 0.489 156 K N -0.072 120.363 120.400 0.060 0.000 2.097 156 K HA -0.127 4.194 4.320 0.001 0.000 0.205 156 K C 1.599 178.114 176.600 -0.142 0.000 1.050 156 K CA 1.288 57.556 56.287 -0.032 0.000 0.938 156 K CB -0.156 32.323 32.500 -0.035 0.000 0.718 156 K HN 0.198 nan 8.250 nan 0.000 0.442 157 E N 0.400 120.463 120.200 -0.228 0.000 2.474 157 E HA 0.040 4.391 4.350 0.001 0.000 0.194 157 E C -0.314 176.039 176.600 -0.412 0.000 1.041 157 E CA 0.031 56.266 56.400 -0.276 0.000 0.874 157 E CB 0.383 29.918 29.700 -0.275 0.000 0.914 157 E HN 0.194 nan 8.360 nan 0.000 0.498 158 R N 0.987 121.055 120.500 -0.719 0.000 3.336 158 R HA -0.121 4.220 4.340 0.001 0.000 0.260 158 R C -0.239 175.480 176.300 -0.968 0.000 1.032 158 R CA 0.981 56.213 56.100 -1.446 0.000 0.693 158 R CB -2.754 27.065 30.300 -0.801 0.000 1.134 158 R HN 0.244 nan 8.270 nan 0.000 0.433 159 T N -2.901 111.300 114.554 -0.587 0.000 2.906 159 T HA 0.871 5.221 4.350 0.001 0.000 0.295 159 T C -0.512 174.337 174.700 0.248 0.000 1.075 159 T CA -0.391 61.680 62.100 -0.047 0.000 1.005 159 T CB 2.779 71.710 68.868 0.104 0.000 1.136 159 T HN 0.414 nan 8.240 nan 0.000 0.498 160 A N 2.090 125.129 122.820 0.366 0.000 2.427 160 A HA 0.726 5.047 4.320 0.001 0.000 0.298 160 A C -0.697 177.065 177.584 0.297 0.000 1.036 160 A CA -0.869 51.385 52.037 0.362 0.000 0.701 160 A CB 1.637 20.800 19.000 0.271 0.000 1.250 160 A HN 1.059 nan 8.150 nan 0.000 0.412 161 M N 5.389 124.954 119.600 -0.057 0.000 2.088 161 M HA 0.465 4.946 4.480 0.001 0.000 0.346 161 M C -2.569 173.642 176.300 -0.148 0.000 1.111 161 M CA -1.972 53.145 55.300 -0.304 0.000 1.017 161 M CB 1.741 33.701 32.600 -1.067 0.000 1.568 161 M HN 0.444 nan 8.290 nan 0.000 0.445 162 P HA 0.509 nan 4.420 nan 0.000 0.282 162 P C -2.904 174.207 177.300 -0.314 0.000 1.259 162 P CA -1.622 61.359 63.100 -0.199 0.000 0.826 162 P CB 0.072 31.592 31.700 -0.300 0.000 1.064 163 P HA 0.110 nan 4.420 nan 0.000 0.270 163 P C 1.005 178.027 177.300 -0.465 0.000 1.223 163 P CA 0.088 63.014 63.100 -0.289 0.000 0.785 163 P CB 0.343 31.931 31.700 -0.187 0.000 0.923 164 E N 1.162 121.095 120.200 -0.445 0.000 2.130 164 E HA -0.285 4.066 4.350 0.001 0.000 0.196 164 E C 1.835 178.048 176.600 -0.645 0.000 0.998 164 E CA 1.232 57.250 56.400 -0.637 0.000 0.806 164 E CB -0.252 29.259 29.700 -0.315 0.000 0.738 164 E HN 0.479 nan 8.360 nan 0.000 0.459 165 R N 0.457 120.720 120.500 -0.396 0.000 2.249 165 R HA -0.048 4.292 4.340 0.001 0.000 0.230 165 R C 1.765 177.804 176.300 -0.436 0.000 1.121 165 R CA 1.374 57.283 56.100 -0.317 0.000 0.997 165 R CB -0.115 30.058 30.300 -0.212 0.000 0.867 165 R HN 0.081 nan 8.270 nan 0.000 0.465 166 A N 0.725 123.182 122.820 -0.605 0.000 2.288 166 A HA 0.229 4.550 4.320 0.001 0.000 0.216 166 A C 1.813 179.021 177.584 -0.627 0.000 1.199 166 A CA -0.348 51.224 52.037 -0.775 0.000 0.891 166 A CB 0.114 18.519 19.000 -0.992 0.000 0.923 166 A HN 0.236 nan 8.150 nan 0.000 0.500 167 R N -0.162 119.821 120.500 -0.861 0.000 2.075 167 R HA -0.078 4.263 4.340 0.001 0.000 0.232 167 R C 2.328 178.396 176.300 -0.386 0.000 1.126 167 R CA 1.362 56.830 56.100 -1.054 0.000 0.963 167 R CB -0.464 28.588 30.300 -2.080 0.000 0.858 167 R HN 0.472 nan 8.270 nan 0.000 0.435 168 G N 0.765 109.419 108.800 -0.244 0.000 2.421 168 G HA2 -0.272 3.689 3.960 0.001 0.000 0.216 168 G HA3 -0.272 3.689 3.960 0.001 0.000 0.216 168 G C 1.564 176.541 174.900 0.127 0.000 1.171 168 G CA 0.795 45.955 45.100 0.100 0.000 0.775 168 G HN 0.409 nan 8.290 nan 0.000 0.543 169 A N 0.675 123.547 122.820 0.088 0.000 1.902 169 A HA 0.027 4.347 4.320 0.001 0.000 0.217 169 A C 2.408 180.178 177.584 0.309 0.000 1.181 169 A CA 1.330 53.495 52.037 0.213 0.000 0.623 169 A CB -0.360 18.833 19.000 0.323 0.000 0.818 169 A HN 0.390 nan 8.150 nan 0.000 0.443 170 I N -0.282 120.471 120.570 0.305 0.000 2.142 170 I HA -0.306 3.865 4.170 0.001 0.000 0.240 170 I C 3.021 179.415 176.117 0.462 0.000 1.078 170 I CA 1.156 62.702 61.300 0.408 0.000 1.343 170 I CB -0.403 37.715 38.000 0.197 0.000 1.046 170 I HN 0.361 nan 8.210 nan 0.000 0.405 171 A N 0.782 123.833 122.820 0.384 0.000 1.883 171 A HA -0.240 4.080 4.320 0.001 0.000 0.217 171 A C 2.379 180.094 177.584 0.219 0.000 1.186 171 A CA 1.776 54.003 52.037 0.317 0.000 0.624 171 A CB -0.662 18.538 19.000 0.334 0.000 0.822 171 A HN 0.339 nan 8.150 nan 0.000 0.444 172 R N -1.148 119.473 120.500 0.202 0.000 2.148 172 R HA -0.051 4.290 4.340 0.001 0.000 0.227 172 R C 2.088 178.487 176.300 0.166 0.000 1.103 172 R CA 1.577 57.764 56.100 0.145 0.000 0.983 172 R CB -0.435 29.978 30.300 0.187 0.000 0.874 172 R HN 0.557 nan 8.270 nan 0.000 0.451 173 T N -0.217 114.485 114.554 0.247 0.000 2.851 173 T HA -0.091 4.260 4.350 0.001 0.000 0.262 173 T C 1.272 176.128 174.700 0.259 0.000 1.043 173 T CA 1.009 63.273 62.100 0.274 0.000 1.140 173 T CB -0.251 68.781 68.868 0.273 0.000 0.872 173 T HN 0.197 nan 8.240 nan 0.000 0.446 174 Y N 1.422 121.827 120.300 0.174 0.000 2.181 174 Y HA 0.004 4.555 4.550 0.001 0.000 0.288 174 Y C 2.170 178.067 175.900 -0.004 0.000 1.146 174 Y CA 0.913 59.093 58.100 0.134 0.000 1.164 174 Y CB -0.479 38.073 38.460 0.153 0.000 0.982 174 Y HN 0.128 nan 8.280 nan 0.000 0.515 175 L N -1.877 119.323 121.223 -0.038 0.000 2.093 175 L HA -0.233 4.108 4.340 0.001 0.000 0.208 175 L C 2.243 178.885 176.870 -0.381 0.000 1.085 175 L CA 1.338 55.890 54.840 -0.480 0.000 0.755 175 L CB -0.775 40.567 42.059 -1.194 0.000 0.904 175 L HN 0.250 nan 8.230 nan 0.000 0.435 176 Y N 0.327 120.519 120.300 -0.181 0.000 2.145 176 Y HA -0.289 4.261 4.550 0.001 0.000 0.286 176 Y C 2.618 178.546 175.900 0.048 0.000 1.145 176 Y CA 1.657 59.835 58.100 0.130 0.000 1.148 176 Y CB -0.063 38.462 38.460 0.108 0.000 0.981 176 Y HN 0.014 nan 8.280 nan 0.000 0.507 177 M N -0.637 118.909 119.600 -0.089 0.000 2.132 177 M HA -0.174 4.306 4.480 0.001 0.000 0.263 177 M C 2.574 178.825 176.300 -0.082 0.000 1.065 177 M CA 1.697 56.928 55.300 -0.115 0.000 1.122 177 M CB -1.533 31.088 32.600 0.035 0.000 1.365 177 M HN 0.370 nan 8.290 nan 0.000 0.411 178 S N 0.220 115.902 115.700 -0.031 0.000 2.359 178 S HA -0.228 4.243 4.470 0.001 0.000 0.222 178 S C 1.951 176.529 174.600 -0.037 0.000 1.038 178 S CA 2.024 60.224 58.200 0.001 0.000 1.051 178 S CB -0.170 63.046 63.200 0.025 0.000 0.944 178 S HN 0.553 nan 8.310 nan 0.000 0.433 179 E N -0.333 119.842 120.200 -0.041 0.000 2.047 179 E HA -0.194 4.157 4.350 0.001 0.000 0.191 179 E C 2.231 178.714 176.600 -0.195 0.000 0.987 179 E CA 1.258 57.641 56.400 -0.028 0.000 0.799 179 E CB -0.251 29.542 29.700 0.154 0.000 0.752 179 E HN 0.526 nan 8.360 nan 0.000 0.449 180 Q N -0.756 118.772 119.800 -0.454 0.000 2.167 180 Q HA -0.136 4.205 4.340 0.001 0.000 0.202 180 Q C 0.485 175.990 176.000 -0.825 0.000 0.970 180 Q CA 1.492 56.823 55.803 -0.787 0.000 0.855 180 Q CB 0.059 27.937 28.738 -1.433 0.000 0.911 180 Q HN 0.384 nan 8.270 nan 0.000 0.438 181 Y N -1.901 118.273 120.300 -0.210 0.000 2.588 181 Y HA 0.412 4.963 4.550 0.002 0.000 0.247 181 Y C 0.992 176.837 175.900 -0.091 0.000 1.157 181 Y CA -0.208 57.804 58.100 -0.148 0.000 1.215 181 Y CB 0.918 39.270 38.460 -0.180 0.000 1.245 181 Y HN 0.104 nan 8.280 nan 0.000 0.534 182 G N 1.386 110.191 108.800 0.009 0.000 2.221 182 G HA2 -0.297 3.663 3.960 0.001 0.000 0.265 182 G HA3 -0.297 3.663 3.960 0.001 0.000 0.265 182 G C -0.161 174.756 174.900 0.027 0.000 1.041 182 G CA 0.030 45.137 45.100 0.012 0.000 0.807 182 G HN 0.295 nan 8.290 nan 0.000 0.502 183 L N 0.208 121.457 121.223 0.045 0.000 2.331 183 L HA 0.426 4.767 4.340 0.001 0.000 0.278 183 L C 1.168 178.072 176.870 0.057 0.000 1.106 183 L CA -0.607 54.265 54.840 0.053 0.000 0.824 183 L CB 0.678 42.786 42.059 0.082 0.000 1.142 183 L HN 0.177 nan 8.230 nan 0.000 0.443 184 R N 4.864 125.398 120.500 0.055 0.000 2.202 184 R HA 0.495 4.835 4.340 0.001 0.000 0.334 184 R C -0.867 175.485 176.300 0.085 0.000 1.036 184 R CA -0.631 55.505 56.100 0.058 0.000 0.878 184 R CB 0.782 31.106 30.300 0.041 0.000 1.067 184 R HN 0.522 nan 8.270 nan 0.000 0.457 185 L N 2.101 123.377 121.223 0.087 0.000 2.350 185 L HA 0.194 4.534 4.340 0.001 0.000 0.275 185 L C 1.183 178.092 176.870 0.066 0.000 1.099 185 L CA -0.453 54.447 54.840 0.100 0.000 0.808 185 L CB 1.358 43.478 42.059 0.102 0.000 1.149 185 L HN 0.719 nan 8.230 nan 0.000 0.442 186 S N 2.131 117.869 115.700 0.063 0.000 2.587 186 S HA -0.012 4.459 4.470 0.001 0.000 0.260 186 S C 1.073 175.683 174.600 0.016 0.000 1.353 186 S CA -0.097 58.127 58.200 0.039 0.000 0.995 186 S CB 0.838 64.060 63.200 0.036 0.000 0.912 186 S HN 0.758 nan 8.310 nan 0.000 0.568 187 K N 1.126 121.532 120.400 0.009 0.000 2.063 187 K HA -0.099 4.221 4.320 0.001 0.000 0.208 187 K C 2.214 178.803 176.600 -0.018 0.000 1.048 187 K CA 1.475 57.762 56.287 -0.001 0.000 0.928 187 K CB -0.860 31.640 32.500 0.001 0.000 0.713 187 K HN 0.755 nan 8.250 nan 0.000 0.442 188 A N 0.600 123.407 122.820 -0.023 0.000 1.929 188 A HA -0.125 4.196 4.320 0.001 0.000 0.216 188 A C 2.053 179.589 177.584 -0.080 0.000 1.176 188 A CA 1.006 53.017 52.037 -0.044 0.000 0.628 188 A CB -0.353 18.626 19.000 -0.034 0.000 0.816 188 A HN 0.331 nan 8.150 nan 0.000 0.444 189 Q N -0.130 119.631 119.800 -0.065 0.000 2.079 189 Q HA -0.138 4.203 4.340 0.001 0.000 0.200 189 Q C 1.899 177.832 176.000 -0.113 0.000 0.974 189 Q CA 1.285 57.026 55.803 -0.103 0.000 0.840 189 Q CB -0.498 28.214 28.738 -0.044 0.000 0.898 189 Q HN 0.703 nan 8.270 nan 0.000 0.430 190 N N 0.708 119.375 118.700 -0.054 0.000 2.244 190 N HA -0.144 4.597 4.740 0.001 0.000 0.183 190 N C 1.685 177.155 175.510 -0.065 0.000 1.016 190 N CA 0.890 53.913 53.050 -0.044 0.000 0.866 190 N CB 0.205 38.687 38.487 -0.009 0.000 0.980 190 N HN 0.345 nan 8.380 nan 0.000 0.430 191 Q N 0.279 120.036 119.800 -0.071 0.000 2.084 191 Q HA -0.138 4.202 4.340 0.001 0.000 0.202 191 Q C 2.104 178.023 176.000 -0.135 0.000 0.978 191 Q CA 0.982 56.741 55.803 -0.074 0.000 0.844 191 Q CB -0.063 28.640 28.738 -0.057 0.000 0.898 191 Q HN 0.242 nan 8.270 nan 0.000 0.426 192 L N 0.005 121.093 121.223 -0.226 0.000 2.017 192 L HA -0.187 4.154 4.340 0.001 0.000 0.208 192 L C 2.047 178.634 176.870 -0.472 0.000 1.073 192 L CA 1.654 56.223 54.840 -0.451 0.000 0.745 192 L CB -0.242 41.461 42.059 -0.593 0.000 0.894 192 L HN 0.229 nan 8.230 nan 0.000 0.432 193 M N -1.142 118.280 119.600 -0.296 0.000 2.229 193 M HA -0.118 4.363 4.480 0.001 0.000 0.264 193 M C 2.204 178.503 176.300 -0.003 0.000 1.063 193 M CA 1.211 56.436 55.300 -0.124 0.000 1.114 193 M CB -1.353 31.206 32.600 -0.068 0.000 1.387 193 M HN 0.322 nan 8.290 nan 0.000 0.420 194 Q N 0.234 120.017 119.800 -0.029 0.000 2.061 194 Q HA -0.072 4.269 4.340 0.001 0.000 0.204 194 Q C 2.306 178.340 176.000 0.057 0.000 0.984 194 Q CA 2.066 57.880 55.803 0.019 0.000 0.846 194 Q CB -0.824 27.918 28.738 0.006 0.000 0.902 194 Q HN 0.561 nan 8.270 nan 0.000 0.421 195 A N 0.196 123.033 122.820 0.028 0.000 1.858 195 A HA -0.185 4.135 4.320 0.001 0.000 0.216 195 A C 1.864 179.599 177.584 0.252 0.000 1.190 195 A CA 1.436 53.524 52.037 0.084 0.000 0.617 195 A CB -1.032 17.986 19.000 0.029 0.000 0.827 195 A HN 0.401 nan 8.150 nan 0.000 0.443 196 W N 0.248 121.607 121.300 0.099 0.000 2.358 196 W HA -0.122 4.538 4.660 -0.001 0.000 0.303 196 W C 2.174 178.816 176.519 0.205 0.000 1.208 196 W CA 1.053 58.530 57.345 0.220 0.000 1.274 196 W CB -1.313 28.242 29.460 0.158 0.000 1.138 196 W HN 0.518 nan 8.180 nan 0.000 0.515 197 N N 0.673 119.582 118.700 0.349 0.000 2.094 197 N HA -0.196 4.545 4.740 0.001 0.000 0.191 197 N C 1.331 176.945 175.510 0.173 0.000 1.023 197 N CA 1.889 55.079 53.050 0.233 0.000 0.857 197 N CB -0.607 37.981 38.487 0.169 0.000 1.013 197 N HN -0.034 nan 8.380 nan 0.000 0.426 198 N N 0.183 118.964 118.700 0.136 0.000 2.171 198 N HA -0.111 4.630 4.740 0.001 0.000 0.184 198 N C 1.540 177.051 175.510 0.003 0.000 1.021 198 N CA 0.619 53.709 53.050 0.067 0.000 0.854 198 N CB -0.386 38.132 38.487 0.051 0.000 0.994 198 N HN 0.520 nan 8.380 nan 0.000 0.426 199 Q N -0.761 119.012 119.800 -0.045 0.000 2.172 199 Q HA -0.043 4.298 4.340 0.001 0.000 0.200 199 Q C -0.446 175.254 176.000 -0.499 0.000 0.964 199 Q CA 0.937 56.535 55.803 -0.341 0.000 0.855 199 Q CB 0.236 28.640 28.738 -0.557 0.000 0.918 199 Q HN 0.333 nan 8.270 nan 0.000 0.444 200 Y N 1.281 121.596 120.300 0.026 0.000 2.646 200 Y HA 0.397 4.949 4.550 0.004 0.000 0.334 200 Y C -2.183 173.724 175.900 0.012 0.000 1.004 200 Y CA -2.950 55.141 58.100 -0.014 0.000 1.301 200 Y CB 1.050 39.462 38.460 -0.081 0.000 1.093 200 Y HN 0.144 nan 8.280 nan 0.000 0.530 201 P HA 0.098 nan 4.420 nan 0.000 0.274 201 P C -0.007 177.344 177.300 0.084 0.000 1.256 201 P CA -0.305 62.846 63.100 0.084 0.000 0.795 201 P CB 1.390 33.118 31.700 0.048 0.000 1.038 202 V N -0.950 119.003 119.914 0.064 0.000 2.788 202 V HA 0.190 4.311 4.120 0.001 0.000 0.307 202 V C 0.632 176.750 176.094 0.039 0.000 1.069 202 V CA -0.210 62.117 62.300 0.045 0.000 1.173 202 V CB -0.703 31.131 31.823 0.019 0.000 0.925 202 V HN 0.734 nan 8.190 nan 0.000 0.492 203 S N 2.073 117.796 115.700 0.039 0.000 2.652 203 S HA 0.285 4.756 4.470 0.001 0.000 0.270 203 S C 0.929 175.551 174.600 0.035 0.000 1.243 203 S CA 0.283 58.516 58.200 0.054 0.000 0.999 203 S CB 1.341 64.596 63.200 0.093 0.000 0.973 203 S HN 0.984 nan 8.310 nan 0.000 0.544 204 E N 0.799 121.037 120.200 0.063 0.000 2.058 204 E HA -0.197 4.154 4.350 0.001 0.000 0.194 204 E C 1.663 178.297 176.600 0.058 0.000 0.997 204 E CA 1.580 58.016 56.400 0.059 0.000 0.801 204 E CB -0.234 29.517 29.700 0.086 0.000 0.746 204 E HN 0.877 nan 8.360 nan 0.000 0.450 205 W N 1.546 122.783 121.300 -0.106 0.000 2.335 205 W HA -0.235 4.426 4.660 0.001 0.000 0.311 205 W C 1.615 178.018 176.519 -0.194 0.000 1.213 205 W CA 1.676 58.879 57.345 -0.238 0.000 1.274 205 W CB -0.171 28.935 29.460 -0.590 0.000 1.148 205 W HN 0.154 nan 8.180 nan 0.000 0.498 206 E N -0.028 119.921 120.200 -0.418 0.000 2.097 206 E HA -0.287 4.063 4.350 0.001 0.000 0.196 206 E C 2.182 178.541 176.600 -0.402 0.000 1.000 206 E CA 2.248 58.377 56.400 -0.452 0.000 0.804 206 E CB -0.461 29.143 29.700 -0.159 0.000 0.740 206 E HN 0.271 nan 8.360 nan 0.000 0.454 207 c N -0.075 118.374 118.600 -0.252 0.000 2.453 207 c HA -0.091 4.480 4.570 0.001 0.000 0.277 207 c C 2.735 176.682 174.090 -0.239 0.000 1.262 207 c CA 0.245 56.461 56.329 -0.189 0.000 1.718 207 c CB -0.796 41.658 42.510 -0.095 0.000 2.031 207 c HN 0.258 nan 8.230 nan 0.000 0.480 208 V N 1.149 120.906 119.914 -0.260 0.000 2.343 208 V HA -0.220 3.900 4.120 0.001 0.000 0.247 208 V C 2.702 178.526 176.094 -0.449 0.000 1.051 208 V CA 2.152 64.317 62.300 -0.224 0.000 1.036 208 V CB -0.800 31.021 31.823 -0.002 0.000 0.654 208 V HN 0.516 nan 8.190 nan 0.000 0.451 209 R N 0.302 120.208 120.500 -0.991 0.000 2.083 209 R HA -0.262 4.078 4.340 0.001 0.000 0.237 209 R C 2.128 178.111 176.300 -0.528 0.000 1.137 209 R CA 2.501 57.916 56.100 -1.140 0.000 0.951 209 R CB -0.537 28.747 30.300 -1.693 0.000 0.851 209 R HN 0.614 nan 8.270 nan 0.000 0.434 210 D N -0.366 119.796 120.400 -0.397 0.000 2.178 210 D HA -0.170 4.471 4.640 0.001 0.000 0.201 210 D C 1.945 178.163 176.300 -0.137 0.000 0.980 210 D CA 1.139 55.028 54.000 -0.184 0.000 0.842 210 D CB 0.176 40.886 40.800 -0.151 0.000 0.948 210 D HN 0.264 nan 8.370 nan 0.000 0.472 211 Q N 0.090 119.792 119.800 -0.163 0.000 2.083 211 Q HA -0.092 4.249 4.340 0.001 0.000 0.198 211 Q C 2.175 178.109 176.000 -0.109 0.000 0.969 211 Q CA 0.873 56.610 55.803 -0.111 0.000 0.838 211 Q CB -0.098 28.584 28.738 -0.093 0.000 0.900 211 Q HN 0.417 nan 8.270 nan 0.000 0.436 212 K N 0.482 120.795 120.400 -0.144 0.000 2.063 212 K HA -0.092 4.229 4.320 0.001 0.000 0.208 212 K C 2.198 178.716 176.600 -0.136 0.000 1.048 212 K CA 1.019 57.233 56.287 -0.121 0.000 0.928 212 K CB -0.163 32.267 32.500 -0.117 0.000 0.713 212 K HN 0.169 nan 8.250 nan 0.000 0.442 213 I N 1.051 121.509 120.570 -0.186 0.000 2.252 213 I HA -0.253 3.917 4.170 0.001 0.000 0.245 213 I C 2.628 178.653 176.117 -0.154 0.000 1.102 213 I CA 1.173 62.333 61.300 -0.233 0.000 1.385 213 I CB -0.216 37.525 38.000 -0.433 0.000 1.064 213 I HN 0.273 nan 8.210 nan 0.000 0.414 214 E N 1.470 121.619 120.200 -0.084 0.000 2.085 214 E HA -0.261 4.089 4.350 0.001 0.000 0.194 214 E C 2.147 178.720 176.600 -0.046 0.000 0.994 214 E CA 1.370 57.748 56.400 -0.037 0.000 0.801 214 E CB 0.112 29.796 29.700 -0.027 0.000 0.743 214 E HN 0.369 nan 8.360 nan 0.000 0.453 215 K N -0.011 120.355 120.400 -0.057 0.000 2.097 215 K HA -0.132 4.189 4.320 0.001 0.000 0.206 215 K C 2.288 178.860 176.600 -0.048 0.000 1.049 215 K CA 1.580 57.839 56.287 -0.047 0.000 0.933 215 K CB 0.013 32.486 32.500 -0.046 0.000 0.717 215 K HN 0.233 nan 8.250 nan 0.000 0.442 216 V N -1.505 118.368 119.914 -0.068 0.000 2.599 216 V HA -0.082 4.039 4.120 0.001 0.000 0.245 216 V C 2.006 178.066 176.094 -0.057 0.000 1.046 216 V CA 1.188 63.448 62.300 -0.066 0.000 1.065 216 V CB -0.177 31.591 31.823 -0.092 0.000 0.703 216 V HN 0.241 nan 8.190 nan 0.000 0.464 217 Q N 0.299 120.054 119.800 -0.074 0.000 2.373 217 Q HA 0.330 4.671 4.340 0.001 0.000 0.210 217 Q C 1.728 177.719 176.000 -0.015 0.000 0.913 217 Q CA 1.273 57.043 55.803 -0.054 0.000 0.911 217 Q CB 0.879 29.555 28.738 -0.104 0.000 1.040 217 Q HN 0.828 nan 8.270 nan 0.000 0.521 218 G N 1.308 110.099 108.800 -0.015 0.000 2.339 218 G HA2 -0.227 3.733 3.960 0.001 0.000 0.209 218 G HA3 -0.227 3.733 3.960 0.001 0.000 0.209 218 G C -0.216 174.695 174.900 0.019 0.000 1.015 218 G CA 0.021 45.123 45.100 0.003 0.000 0.635 218 G HN 0.527 nan 8.290 nan 0.000 0.499 219 N N 0.554 119.286 118.700 0.055 0.000 2.269 219 N HA 0.627 5.368 4.740 0.001 0.000 0.304 219 N C -0.694 174.905 175.510 0.148 0.000 1.072 219 N CA 0.299 53.401 53.050 0.087 0.000 0.802 219 N CB 2.056 40.612 38.487 0.115 0.000 1.348 219 N HN 0.352 nan 8.380 nan 0.000 0.484 220 S N 0.972 116.700 115.700 0.046 0.000 2.578 220 S HA 0.210 4.681 4.470 0.001 0.000 0.283 220 S C -0.249 174.201 174.600 -0.251 0.000 1.195 220 S CA -0.727 57.452 58.200 -0.034 0.000 1.050 220 S CB 0.295 63.461 63.200 -0.058 0.000 1.012 220 S HN 0.641 nan 8.310 nan 0.000 0.511 221 N N 2.407 120.762 118.700 -0.575 0.000 2.406 221 N HA 0.135 4.876 4.740 0.001 0.000 0.251 221 N C 1.317 176.682 175.510 -0.241 0.000 1.069 221 N CA -0.509 52.163 53.050 -0.629 0.000 0.947 221 N CB 0.685 38.596 38.487 -0.959 0.000 1.111 221 N HN 0.810 nan 8.380 nan 0.000 0.497 222 R N 3.272 123.657 120.500 -0.191 0.000 2.115 222 R HA -0.052 4.289 4.340 0.001 0.000 0.230 222 R C 0.971 177.103 176.300 -0.280 0.000 1.111 222 R CA 1.207 57.147 56.100 -0.266 0.000 0.976 222 R CB -0.516 29.572 30.300 -0.353 0.000 0.870 222 R HN 0.398 nan 8.270 nan 0.000 0.445 223 F N 1.111 121.052 119.950 -0.015 0.000 2.269 223 F HA -0.112 4.415 4.527 -0.000 0.000 0.301 223 F C 2.171 177.965 175.800 -0.010 0.000 1.082 223 F CA 0.870 58.877 58.000 0.011 0.000 1.360 223 F CB -0.043 38.993 39.000 0.060 0.000 1.041 223 F HN -0.154 nan 8.300 nan 0.000 0.512 224 V N -0.478 119.483 119.914 0.079 0.000 2.326 224 V HA -0.141 3.980 4.120 0.001 0.000 0.238 224 V C 2.387 178.457 176.094 -0.039 0.000 1.038 224 V CA 1.413 63.715 62.300 0.003 0.000 1.032 224 V CB -0.510 31.276 31.823 -0.062 0.000 0.675 224 V HN 0.071 nan 8.190 nan 0.000 0.467 225 R N 0.987 121.439 120.500 -0.080 0.000 2.103 225 R HA -0.197 4.143 4.340 0.001 0.000 0.242 225 R C 2.058 178.320 176.300 -0.064 0.000 1.142 225 R CA 1.903 57.955 56.100 -0.080 0.000 0.960 225 R CB -0.657 29.586 30.300 -0.096 0.000 0.858 225 R HN 0.614 nan 8.270 nan 0.000 0.439 226 E N -0.177 119.980 120.200 -0.072 0.000 2.219 226 E HA -0.219 4.132 4.350 0.001 0.000 0.198 226 E C 1.220 177.805 176.600 -0.024 0.000 0.998 226 E CA 1.314 57.680 56.400 -0.057 0.000 0.818 226 E CB 0.016 29.670 29.700 -0.078 0.000 0.741 226 E HN 0.581 nan 8.360 nan 0.000 0.477 227 Q N -0.788 119.006 119.800 -0.009 0.000 2.220 227 Q HA 0.150 4.491 4.340 0.001 0.000 0.205 227 Q C -0.298 175.698 176.000 -0.006 0.000 0.865 227 Q CA -0.244 55.561 55.803 0.004 0.000 0.960 227 Q CB 0.894 29.648 28.738 0.028 0.000 1.097 227 Q HN 0.115 nan 8.270 nan 0.000 0.493 228 c N 2.202 120.790 118.600 -0.020 0.000 2.493 228 c HA 0.452 5.022 4.570 0.001 0.000 0.326 228 c C -2.226 171.850 174.090 -0.023 0.000 1.200 228 c CA -1.828 54.486 56.329 -0.025 0.000 1.739 228 c CB 1.255 43.738 42.510 -0.044 0.000 2.300 228 c HN 0.253 nan 8.230 nan 0.000 0.500 229 P HA 0.081 nan 4.420 nan 0.000 0.258 229 P C -0.558 176.727 177.300 -0.024 0.000 1.187 229 P CA 0.659 63.749 63.100 -0.016 0.000 0.767 229 P CB 0.179 31.873 31.700 -0.009 0.000 0.770 230 N N 0.000 118.684 118.700 -0.027 0.000 1.763 230 N HA 0.000 4.741 4.740 0.001 0.000 0.220 230 N CA 0.000 53.035 53.050 -0.024 0.000 0.885 230 N CB 0.000 38.468 38.487 -0.031 0.000 1.341 230 N HN 0.000 nan 8.380 nan 0.000 0.667