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 2g7f_1_A DATA FIRST_RESID 23 DATA SEQUENCE SFSHAKNEAV KIYRDHPVSF YcGcEIRWQG KKGIPDLESc GYQVRKNENR DATA SEQUENCE ASRIEWEHVV PAWQFGHQLQ cWQQGGRKNc TRTSPEFNQM EADLHNLTPA DATA SEQUENCE IGEVNGNRSN FSFSQWNGID GVTYGQcEMQ VNFKERTAMP PERARGAIAR DATA SEQUENCE TYLYMSEQYG LRLSKAQNQL MQAWNNQYPV SEWEcVRDQK IEKVQGNSNR DATA SEQUENCE FVREQcPN 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 23 S HA 0.000 nan 4.470 nan 0.000 0.327 23 S C 0.000 174.781 174.600 0.301 0.000 1.055 23 S CA 0.000 58.357 58.200 0.262 0.000 1.107 23 S CB 0.000 63.453 63.200 0.421 0.000 0.593 24 F N 3.833 123.854 119.950 0.118 0.000 2.187 24 F HA 0.068 4.632 4.527 0.061 0.000 0.295 24 F C 2.407 178.229 175.800 0.036 0.000 1.091 24 F CA 1.620 59.675 58.000 0.091 0.000 1.308 24 F CB -0.115 38.971 39.000 0.144 0.000 1.030 24 F HN 0.669 nan 8.300 nan 0.000 0.487 25 S N 0.023 115.689 115.700 -0.057 0.000 2.381 25 S HA -0.356 4.151 4.470 0.061 0.000 0.230 25 S C 1.669 176.104 174.600 -0.275 0.000 1.052 25 S CA 2.296 60.357 58.200 -0.231 0.000 1.068 25 S CB -0.623 62.461 63.200 -0.193 0.000 0.918 25 S HN 0.606 nan 8.310 nan 0.000 0.448 26 H N 0.316 119.327 119.070 -0.100 0.000 2.389 26 H HA 0.155 4.747 4.556 0.061 0.000 0.299 26 H C 2.333 177.566 175.328 -0.158 0.000 1.081 26 H CA 1.324 57.311 56.048 -0.103 0.000 1.345 26 H CB -0.346 29.387 29.762 -0.049 0.000 1.393 26 H HN 0.464 nan 8.280 nan 0.000 0.520 27 A N 1.192 123.996 122.820 -0.027 0.000 1.902 27 A HA -0.198 4.159 4.320 0.061 0.000 0.217 27 A C 2.069 179.427 177.584 -0.375 0.000 1.181 27 A CA 1.638 53.605 52.037 -0.117 0.000 0.623 27 A CB -0.275 18.758 19.000 0.055 0.000 0.818 27 A HN 0.324 nan 8.150 nan 0.000 0.443 28 K N -0.323 119.742 120.400 -0.558 0.000 2.097 28 K HA -0.139 4.218 4.320 0.061 0.000 0.206 28 K C 1.722 177.928 176.600 -0.657 0.000 1.049 28 K CA 1.368 57.139 56.287 -0.859 0.000 0.933 28 K CB -0.233 31.805 32.500 -0.770 0.000 0.717 28 K HN 0.400 nan 8.250 nan 0.000 0.442 29 N N 1.021 119.490 118.700 -0.384 0.000 2.120 29 N HA -0.144 4.633 4.740 0.061 0.000 0.188 29 N C 1.608 176.965 175.510 -0.254 0.000 1.024 29 N CA 1.084 53.979 53.050 -0.258 0.000 0.852 29 N CB -0.120 38.261 38.487 -0.177 0.000 1.003 29 N HN 0.180 nan 8.380 nan 0.000 0.424 30 E N 1.013 121.068 120.200 -0.243 0.000 2.106 30 E HA -0.038 4.349 4.350 0.061 0.000 0.192 30 E C 1.919 178.355 176.600 -0.273 0.000 0.984 30 E CA 0.724 57.000 56.400 -0.207 0.000 0.806 30 E CB -0.346 29.260 29.700 -0.156 0.000 0.750 30 E HN 0.317 nan 8.360 nan 0.000 0.458 31 A N 1.111 123.649 122.820 -0.470 0.000 1.883 31 A HA -0.158 4.199 4.320 0.061 0.000 0.217 31 A C 2.632 179.972 177.584 -0.407 0.000 1.186 31 A CA 1.604 53.266 52.037 -0.624 0.000 0.624 31 A CB -0.798 17.287 19.000 -1.524 0.000 0.822 31 A HN 0.141 nan 8.150 nan 0.000 0.444 32 V N 0.083 119.717 119.914 -0.467 0.000 2.392 32 V HA -0.310 3.847 4.120 0.061 0.000 0.249 32 V C 2.466 178.312 176.094 -0.413 0.000 1.059 32 V CA 2.493 64.549 62.300 -0.407 0.000 1.051 32 V CB -0.680 30.940 31.823 -0.338 0.000 0.658 32 V HN 0.567 nan 8.190 nan 0.000 0.455 33 K N -0.527 119.724 120.400 -0.248 0.000 2.103 33 K HA -0.043 4.314 4.320 0.061 0.000 0.204 33 K C 2.074 178.627 176.600 -0.079 0.000 1.052 33 K CA 1.079 57.268 56.287 -0.163 0.000 0.945 33 K CB -0.189 32.239 32.500 -0.120 0.000 0.722 33 K HN 0.286 nan 8.250 nan 0.000 0.443 34 I N 0.354 120.908 120.570 -0.027 0.000 2.208 34 I HA -0.276 3.930 4.170 0.061 0.000 0.245 34 I C 1.632 177.829 176.117 0.133 0.000 1.097 34 I CA 1.839 63.167 61.300 0.046 0.000 1.363 34 I CB -0.765 37.262 38.000 0.046 0.000 1.051 34 I HN 0.177 nan 8.210 nan 0.000 0.413 35 Y N 0.587 120.944 120.300 0.094 0.000 2.471 35 Y HA 0.135 4.721 4.550 0.060 0.000 0.286 35 Y C 2.314 178.236 175.900 0.037 0.000 1.188 35 Y CA -0.108 58.094 58.100 0.170 0.000 1.286 35 Y CB -0.397 38.308 38.460 0.408 0.000 1.072 35 Y HN 0.056 nan 8.280 nan 0.000 0.517 36 R N 0.225 120.702 120.500 -0.038 0.000 2.113 36 R HA -0.209 4.168 4.340 0.061 0.000 0.244 36 R C 0.731 177.098 176.300 0.112 0.000 1.142 36 R CA 1.980 58.074 56.100 -0.010 0.000 0.953 36 R CB -0.222 30.056 30.300 -0.036 0.000 0.860 36 R HN 0.337 nan 8.270 nan 0.000 0.438 37 D N -1.352 119.093 120.400 0.074 0.000 2.340 37 D HA -0.024 4.653 4.640 0.061 0.000 0.220 37 D C -0.064 176.191 176.300 -0.075 0.000 1.039 37 D CA 0.778 54.806 54.000 0.048 0.000 0.866 37 D CB 0.142 41.006 40.800 0.107 0.000 0.913 37 D HN 0.247 nan 8.370 nan 0.000 0.523 38 H N -0.113 118.763 119.070 -0.323 0.000 2.490 38 H HA 0.243 4.835 4.556 0.060 0.000 0.230 38 H C -2.541 172.711 175.328 -0.127 0.000 1.417 38 H CA -1.560 54.129 56.048 -0.599 0.000 1.449 38 H CB 0.929 29.486 29.762 -2.008 0.000 1.649 38 H HN -0.213 nan 8.280 nan 0.000 0.519 39 P HA 0.121 nan 4.420 nan 0.000 0.225 39 P C -0.928 176.190 177.300 -0.303 0.000 1.813 39 P CA 0.001 63.063 63.100 -0.065 0.000 1.013 39 P CB 0.288 31.919 31.700 -0.113 0.000 1.961 40 V N 1.001 120.733 119.914 -0.304 0.000 2.623 40 V HA 0.283 4.440 4.120 0.061 0.000 0.304 40 V C 0.507 176.533 176.094 -0.113 0.000 1.054 40 V CA -0.788 61.332 62.300 -0.299 0.000 0.882 40 V CB 2.113 33.639 31.823 -0.495 0.000 1.002 40 V HN 0.356 nan 8.190 nan 0.000 0.424 41 S N 3.815 119.428 115.700 -0.146 0.000 2.585 41 S HA 0.288 4.795 4.470 0.061 0.000 0.273 41 S C 0.738 175.345 174.600 0.011 0.000 1.339 41 S CA -0.059 58.076 58.200 -0.108 0.000 1.028 41 S CB 0.701 63.798 63.200 -0.171 0.000 0.906 41 S HN 0.661 nan 8.310 nan 0.000 0.528 42 F N 2.082 121.929 119.950 -0.171 0.000 2.128 42 F HA 0.063 4.631 4.527 0.067 0.000 0.295 42 F C 1.506 177.150 175.800 -0.259 0.000 1.100 42 F CA 1.068 58.941 58.000 -0.212 0.000 1.260 42 F CB -0.601 38.177 39.000 -0.369 0.000 1.009 42 F HN 0.714 nan 8.300 nan 0.000 0.476 43 Y N -1.149 119.054 120.300 -0.162 0.000 2.201 43 Y HA -0.049 4.537 4.550 0.059 0.000 0.292 43 Y C 2.700 178.478 175.900 -0.204 0.000 1.119 43 Y CA 1.422 59.357 58.100 -0.274 0.000 1.127 43 Y CB -1.195 37.178 38.460 -0.145 0.000 1.019 43 Y HN 0.043 nan 8.280 nan 0.000 0.514 44 c N -1.126 117.494 118.600 0.034 0.000 2.634 44 c HA 0.439 5.046 4.570 0.061 0.000 0.268 44 c C 1.894 175.966 174.090 -0.029 0.000 1.322 44 c CA 0.465 56.802 56.329 0.013 0.000 1.737 44 c CB -0.745 41.805 42.510 0.067 0.000 1.976 44 c HN 0.846 nan 8.230 nan 0.000 0.547 45 G N 0.285 109.049 108.800 -0.060 0.000 2.176 45 G HA2 -0.261 3.736 3.960 0.061 0.000 0.252 45 G HA3 -0.261 3.736 3.960 0.061 0.000 0.252 45 G C 0.031 174.877 174.900 -0.090 0.000 1.024 45 G CA 0.154 45.211 45.100 -0.071 0.000 0.755 45 G HN 0.544 nan 8.290 nan 0.000 0.507 46 c N 0.893 119.427 118.600 -0.109 0.000 2.593 46 c HA 0.414 5.021 4.570 0.061 0.000 0.409 46 c C 1.238 175.214 174.090 -0.190 0.000 1.304 46 c CA -0.581 55.668 56.329 -0.134 0.000 2.007 46 c CB 0.224 42.643 42.510 -0.151 0.000 2.614 46 c HN 0.614 nan 8.230 nan 0.000 0.585 47 E N 2.129 122.219 120.200 -0.184 0.000 2.415 47 E HA 0.211 4.597 4.350 0.061 0.000 0.262 47 E C -0.699 175.723 176.600 -0.297 0.000 1.038 47 E CA 0.512 56.776 56.400 -0.226 0.000 0.921 47 E CB 0.506 30.101 29.700 -0.176 0.000 0.950 47 E HN 0.489 nan 8.360 nan 0.000 0.438 48 I N 2.180 122.512 120.570 -0.397 0.000 2.465 48 I HA 0.285 4.491 4.170 0.061 0.000 0.291 48 I C -0.054 175.724 176.117 -0.565 0.000 1.014 48 I CA -0.740 60.205 61.300 -0.591 0.000 1.093 48 I CB 1.828 39.235 38.000 -0.989 0.000 1.267 48 I HN 0.313 nan 8.210 nan 0.000 0.431 49 R N 6.043 126.273 120.500 -0.451 0.000 2.198 49 R HA 0.293 4.670 4.340 0.061 0.000 0.339 49 R C -1.512 174.607 176.300 -0.301 0.000 1.020 49 R CA -0.455 55.469 56.100 -0.294 0.000 0.864 49 R CB 0.613 30.820 30.300 -0.156 0.000 1.105 49 R HN 0.549 nan 8.270 nan 0.000 0.463 50 W N 3.828 125.111 121.300 -0.027 0.000 2.266 50 W HA 0.145 4.841 4.660 0.061 0.000 0.317 50 W C 0.289 176.807 176.519 -0.003 0.000 1.310 50 W CA -0.277 57.065 57.345 -0.004 0.000 1.207 50 W CB 0.788 30.263 29.460 0.025 0.000 1.199 50 W HN 0.439 nan 8.180 nan 0.000 0.544 51 Q N 3.365 123.319 119.800 0.257 0.000 2.309 51 Q HA 0.427 4.804 4.340 0.061 0.000 0.254 51 Q C 0.524 176.601 176.000 0.127 0.000 0.938 51 Q CA 0.328 56.215 55.803 0.140 0.000 0.789 51 Q CB 1.203 29.984 28.738 0.072 0.000 1.313 51 Q HN 0.736 nan 8.270 nan 0.000 0.438 52 G N 3.550 112.409 108.800 0.099 0.000 2.629 52 G HA2 -0.400 3.596 3.960 0.061 0.000 0.313 52 G HA3 -0.400 3.596 3.960 0.061 0.000 0.313 52 G C 0.315 175.270 174.900 0.092 0.000 1.217 52 G CA 0.613 45.757 45.100 0.073 0.000 0.994 52 G HN 0.628 nan 8.290 nan 0.000 0.549 53 K N 1.094 121.544 120.400 0.084 0.000 2.404 53 K HA 0.180 4.537 4.320 0.061 0.000 0.194 53 K C 1.010 177.732 176.600 0.203 0.000 1.023 53 K CA 0.735 57.079 56.287 0.096 0.000 1.094 53 K CB 0.329 32.854 32.500 0.041 0.000 0.841 53 K HN 0.634 nan 8.250 nan 0.000 0.523 54 K N 0.017 120.545 120.400 0.213 0.000 2.118 54 K HA 0.363 4.720 4.320 0.061 0.000 0.254 54 K C -0.306 176.481 176.600 0.313 0.000 0.961 54 K CA -0.753 55.665 56.287 0.218 0.000 0.876 54 K CB 1.657 34.216 32.500 0.098 0.000 1.077 54 K HN -0.060 nan 8.250 nan 0.000 0.440 55 G N 2.988 111.876 108.800 0.148 0.000 2.417 55 G HA2 0.537 4.534 3.960 0.061 0.000 0.320 55 G HA3 0.537 4.534 3.960 0.061 0.000 0.320 55 G C -0.835 173.891 174.900 -0.290 0.000 1.204 55 G CA -0.982 43.957 45.100 -0.267 0.000 0.923 55 G HN 0.603 nan 8.290 nan 0.000 0.466 56 I N 4.400 124.779 120.570 -0.318 0.000 2.330 56 I HA 0.271 4.478 4.170 0.061 0.000 0.286 56 I C -2.023 173.921 176.117 -0.289 0.000 1.025 56 I CA -2.244 58.915 61.300 -0.236 0.000 1.197 56 I CB 2.358 40.270 38.000 -0.148 0.000 1.358 56 I HN 0.252 nan 8.210 nan 0.000 0.467 57 P HA 0.038 nan 4.420 nan 0.000 0.281 57 P C -0.809 176.374 177.300 -0.196 0.000 1.252 57 P CA -0.202 62.733 63.100 -0.274 0.000 0.778 57 P CB 1.064 32.589 31.700 -0.292 0.000 0.895 58 D N 3.646 123.938 120.400 -0.181 0.000 2.374 58 D HA 0.072 4.749 4.640 0.061 0.000 0.240 58 D C 1.184 177.430 176.300 -0.091 0.000 1.229 58 D CA -0.146 53.781 54.000 -0.121 0.000 0.895 58 D CB 0.168 40.898 40.800 -0.117 0.000 1.046 58 D HN 0.230 nan 8.370 nan 0.000 0.498 59 L N 2.737 123.927 121.223 -0.055 0.000 2.156 59 L HA -0.060 4.316 4.340 0.061 0.000 0.208 59 L C 2.270 179.167 176.870 0.045 0.000 1.095 59 L CA 0.631 55.478 54.840 0.011 0.000 0.770 59 L CB -0.232 41.873 42.059 0.076 0.000 0.914 59 L HN 0.477 nan 8.230 nan 0.000 0.439 60 E N 0.618 120.827 120.200 0.015 0.000 2.160 60 E HA -0.239 4.148 4.350 0.061 0.000 0.195 60 E C 2.249 178.848 176.600 -0.001 0.000 0.991 60 E CA 1.540 57.946 56.400 0.010 0.000 0.810 60 E CB 0.108 29.807 29.700 -0.003 0.000 0.742 60 E HN 0.532 nan 8.360 nan 0.000 0.466 61 S N -0.191 115.496 115.700 -0.023 0.000 2.419 61 S HA -0.170 4.337 4.470 0.061 0.000 0.233 61 S C 2.073 176.659 174.600 -0.024 0.000 1.016 61 S CA 1.042 59.221 58.200 -0.036 0.000 0.974 61 S CB -0.542 62.618 63.200 -0.066 0.000 0.786 61 S HN 0.526 nan 8.310 nan 0.000 0.492 62 c N -0.404 118.194 118.600 -0.003 0.000 3.240 62 c HA 0.803 5.410 4.570 0.061 0.000 0.271 62 c C 1.534 175.657 174.090 0.055 0.000 1.534 62 c CA -0.496 55.842 56.329 0.015 0.000 1.796 62 c CB -0.762 41.751 42.510 0.006 0.000 2.892 62 c HN 0.980 nan 8.230 nan 0.000 0.566 63 G N 1.058 109.889 108.800 0.053 0.000 2.283 63 G HA2 -0.328 3.669 3.960 0.061 0.000 0.280 63 G HA3 -0.328 3.669 3.960 0.061 0.000 0.280 63 G C -0.226 174.725 174.900 0.085 0.000 1.029 63 G CA 0.609 45.740 45.100 0.052 0.000 0.840 63 G HN 1.077 nan 8.290 nan 0.000 0.505 64 Y N 0.424 120.728 120.300 0.006 0.000 2.425 64 Y HA 0.445 5.032 4.550 0.061 0.000 0.331 64 Y C 0.613 176.540 175.900 0.047 0.000 1.157 64 Y CA 0.122 58.242 58.100 0.033 0.000 1.372 64 Y CB 0.792 39.261 38.460 0.015 0.000 1.253 64 Y HN 0.358 nan 8.280 nan 0.000 0.536 65 Q N 5.834 125.328 119.800 -0.510 0.000 2.348 65 Q HA 0.432 4.809 4.340 0.061 0.000 0.265 65 Q C -1.405 174.350 176.000 -0.408 0.000 0.998 65 Q CA -0.909 54.710 55.803 -0.307 0.000 0.831 65 Q CB 1.127 29.741 28.738 -0.205 0.000 1.251 65 Q HN 0.664 nan 8.270 nan 0.000 0.456 66 V N 5.390 125.280 119.914 -0.040 0.000 2.540 66 V HA -0.040 4.117 4.120 0.061 0.000 0.297 66 V C 1.411 177.521 176.094 0.026 0.000 1.024 66 V CA 0.636 63.010 62.300 0.123 0.000 1.105 66 V CB 0.792 32.711 31.823 0.161 0.000 0.938 66 V HN 0.866 nan 8.190 nan 0.000 0.482 67 R N 3.496 124.038 120.500 0.070 0.000 2.105 67 R HA 0.092 4.469 4.340 0.061 0.000 0.214 67 R C 1.768 178.092 176.300 0.040 0.000 1.091 67 R CA 1.363 57.470 56.100 0.011 0.000 1.007 67 R CB 0.232 30.531 30.300 -0.002 0.000 0.912 67 R HN 0.800 nan 8.270 nan 0.000 0.450 68 K N -2.253 118.196 120.400 0.082 0.000 3.035 68 K HA 0.022 4.379 4.320 0.061 0.000 0.186 68 K C -0.581 176.060 176.600 0.069 0.000 1.903 68 K CA -0.184 56.139 56.287 0.060 0.000 1.445 68 K CB 0.242 32.773 32.500 0.051 0.000 2.187 68 K HN -0.080 nan 8.250 nan 0.000 0.619 69 N N 2.550 121.310 118.700 0.099 0.000 2.645 69 N HA 0.088 4.865 4.740 0.061 0.000 0.233 69 N C -0.105 175.456 175.510 0.085 0.000 1.058 69 N CA 0.289 53.389 53.050 0.082 0.000 0.942 69 N CB 1.161 39.699 38.487 0.085 0.000 1.210 69 N HN 0.269 nan 8.380 nan 0.000 0.512 70 E N 1.533 121.772 120.200 0.064 0.000 2.077 70 E HA -0.194 4.193 4.350 0.061 0.000 0.193 70 E C 1.315 177.940 176.600 0.041 0.000 0.989 70 E CA 0.814 57.249 56.400 0.058 0.000 0.800 70 E CB 0.119 29.844 29.700 0.042 0.000 0.746 70 E HN 0.635 nan 8.360 nan 0.000 0.452 71 N N 0.938 119.657 118.700 0.032 0.000 2.120 71 N HA -0.165 4.612 4.740 0.061 0.000 0.188 71 N C 1.887 177.405 175.510 0.014 0.000 1.024 71 N CA 0.768 53.830 53.050 0.020 0.000 0.852 71 N CB 0.131 38.630 38.487 0.020 0.000 1.003 71 N HN 0.064 nan 8.380 nan 0.000 0.424 72 R N 0.185 120.702 120.500 0.028 0.000 2.115 72 R HA 0.057 4.434 4.340 0.061 0.000 0.226 72 R C 2.225 178.523 176.300 -0.004 0.000 1.100 72 R CA 0.897 57.009 56.100 0.019 0.000 0.980 72 R CB -0.140 30.186 30.300 0.043 0.000 0.875 72 R HN 0.223 nan 8.270 nan 0.000 0.445 73 A N 1.113 123.948 122.820 0.024 0.000 2.067 73 A HA -0.128 4.229 4.320 0.061 0.000 0.219 73 A C 2.009 179.545 177.584 -0.080 0.000 1.158 73 A CA 1.627 53.656 52.037 -0.012 0.000 0.661 73 A CB -0.296 18.789 19.000 0.142 0.000 0.801 73 A HN 0.375 nan 8.150 nan 0.000 0.452 74 S N -0.353 115.319 115.700 -0.047 0.000 2.603 74 S HA 0.138 4.645 4.470 0.061 0.000 0.220 74 S C 0.639 175.184 174.600 -0.091 0.000 0.967 74 S CA -0.057 58.107 58.200 -0.061 0.000 0.920 74 S CB -0.298 62.885 63.200 -0.029 0.000 0.773 74 S HN 0.753 nan 8.310 nan 0.000 0.529 75 R N -0.436 119.997 120.500 -0.113 0.000 2.739 75 R HA 0.566 4.943 4.340 0.061 0.000 0.271 75 R C -1.361 174.828 176.300 -0.185 0.000 1.010 75 R CA -1.073 54.949 56.100 -0.129 0.000 0.897 75 R CB 0.604 30.860 30.300 -0.075 0.000 1.236 75 R HN 0.045 nan 8.270 nan 0.000 0.466 76 I N 1.946 122.374 120.570 -0.237 0.000 2.474 76 I HA 0.235 4.441 4.170 0.061 0.000 0.287 76 I C 0.257 176.202 176.117 -0.287 0.000 1.048 76 I CA -0.114 60.989 61.300 -0.328 0.000 1.383 76 I CB 1.119 38.836 38.000 -0.472 0.000 1.412 76 I HN 0.680 nan 8.210 nan 0.000 0.531 77 E N 4.378 124.405 120.200 -0.288 0.000 2.277 77 E HA 0.312 4.699 4.350 0.061 0.000 0.266 77 E C -1.524 174.892 176.600 -0.307 0.000 0.901 77 E CA -0.628 55.655 56.400 -0.195 0.000 0.782 77 E CB 1.666 31.352 29.700 -0.023 0.000 1.228 77 E HN 0.360 nan 8.360 nan 0.000 0.424 78 W N 1.835 123.146 121.300 0.018 0.000 2.388 78 W HA 0.163 4.860 4.660 0.062 0.000 0.308 78 W C 0.401 176.929 176.519 0.015 0.000 1.263 78 W CA -0.110 57.223 57.345 -0.020 0.000 1.286 78 W CB 0.658 30.074 29.460 -0.074 0.000 1.294 78 W HN 0.414 nan 8.180 nan 0.000 0.493 79 E N 3.151 123.459 120.200 0.180 0.000 2.167 79 E HA 0.135 4.522 4.350 0.061 0.000 0.284 79 E C -1.075 175.623 176.600 0.163 0.000 1.016 79 E CA -0.510 56.003 56.400 0.189 0.000 0.817 79 E CB 0.307 30.121 29.700 0.190 0.000 1.080 79 E HN 0.372 nan 8.360 nan 0.000 0.397 80 H N 3.833 123.089 119.070 0.311 0.000 2.934 80 H HA 0.112 4.705 4.556 0.061 0.000 0.273 80 H C 1.020 176.532 175.328 0.306 0.000 1.121 80 H CA -0.414 55.812 56.048 0.297 0.000 1.451 80 H CB 0.935 30.902 29.762 0.341 0.000 1.469 80 H HN 0.404 nan 8.280 nan 0.000 0.476 81 V N 3.709 123.845 119.914 0.370 0.000 2.295 81 V HA -0.151 4.006 4.120 0.061 0.000 0.246 81 V C 0.746 177.123 176.094 0.472 0.000 1.049 81 V CA 1.066 63.637 62.300 0.450 0.000 1.024 81 V CB 0.062 32.059 31.823 0.291 0.000 0.648 81 V HN 0.412 nan 8.190 nan 0.000 0.447 82 V N 2.539 122.555 119.914 0.170 0.000 2.408 82 V HA 0.232 4.388 4.120 0.061 0.000 0.267 82 V C -2.236 174.035 176.094 0.296 0.000 1.047 82 V CA -1.637 60.652 62.300 -0.018 0.000 0.937 82 V CB 0.651 32.328 31.823 -0.244 0.000 0.999 82 V HN 0.328 nan 8.190 nan 0.000 0.472 83 P HA 0.133 nan 4.420 nan 0.000 0.269 83 P C 0.747 177.890 177.300 -0.262 0.000 1.215 83 P CA 0.026 63.218 63.100 0.153 0.000 0.780 83 P CB 0.800 32.597 31.700 0.161 0.000 0.898 84 A N 2.118 124.644 122.820 -0.489 0.000 1.927 84 A HA -0.227 4.129 4.320 0.061 0.000 0.220 84 A C 2.031 179.082 177.584 -0.888 0.000 1.185 84 A CA 1.846 53.203 52.037 -1.134 0.000 0.639 84 A CB -2.038 16.852 19.000 -0.184 0.000 0.820 84 A HN 0.764 nan 8.150 nan 0.000 0.451 85 W N 0.271 121.251 121.300 -0.534 0.000 2.338 85 W HA -0.248 4.448 4.660 0.061 0.000 0.304 85 W C 2.322 178.470 176.519 -0.619 0.000 1.212 85 W CA 2.253 59.175 57.345 -0.706 0.000 1.264 85 W CB -0.204 29.101 29.460 -0.259 0.000 1.142 85 W HN 0.410 nan 8.180 nan 0.000 0.512 86 Q N 0.100 119.802 119.800 -0.164 0.000 2.079 86 Q HA -0.194 4.183 4.340 0.061 0.000 0.200 86 Q C 2.033 177.935 176.000 -0.163 0.000 0.974 86 Q CA 2.423 58.177 55.803 -0.081 0.000 0.840 86 Q CB -0.941 27.911 28.738 0.190 0.000 0.898 86 Q HN 0.518 nan 8.270 nan 0.000 0.430 87 F N -3.294 116.540 119.950 -0.193 0.000 2.743 87 F HA 0.478 5.041 4.527 0.060 0.000 0.297 87 F C 1.405 177.057 175.800 -0.248 0.000 1.131 87 F CA 0.547 58.414 58.000 -0.222 0.000 1.426 87 F CB -0.383 38.465 39.000 -0.252 0.000 1.116 87 F HN -0.001 nan 8.300 nan 0.000 0.583 88 G N 0.204 108.669 108.800 -0.558 0.000 2.781 88 G HA2 -0.046 3.951 3.960 0.061 0.000 0.208 88 G HA3 -0.046 3.951 3.960 0.061 0.000 0.208 88 G C 1.511 175.871 174.900 -0.899 0.000 1.099 88 G CA 0.512 45.361 45.100 -0.418 0.000 0.776 88 G HN 0.565 nan 8.290 nan 0.000 0.532 89 H N 0.273 118.345 119.070 -1.665 0.000 2.421 89 H HA 0.013 4.606 4.556 0.062 0.000 0.298 89 H C 1.725 176.599 175.328 -0.758 0.000 1.087 89 H CA 1.240 56.213 56.048 -1.792 0.000 1.330 89 H CB -0.152 28.173 29.762 -2.394 0.000 1.388 89 H HN 0.219 nan 8.280 nan 0.000 0.526 90 Q N 1.035 120.066 119.800 -1.280 0.000 2.297 90 Q HA 0.115 4.492 4.340 0.061 0.000 0.204 90 Q C 0.894 176.692 176.000 -0.338 0.000 0.962 90 Q CA 0.088 55.440 55.803 -0.752 0.000 0.879 90 Q CB 0.015 28.360 28.738 -0.654 0.000 0.947 90 Q HN 0.504 nan 8.270 nan 0.000 0.462 91 L N 1.578 122.653 121.223 -0.247 0.000 2.456 91 L HA -0.046 4.331 4.340 0.061 0.000 0.272 91 L C 1.780 178.637 176.870 -0.021 0.000 1.189 91 L CA -0.292 54.502 54.840 -0.076 0.000 0.846 91 L CB 0.271 42.337 42.059 0.010 0.000 1.111 91 L HN 0.008 nan 8.230 nan 0.000 0.475 92 Q N 1.719 121.513 119.800 -0.010 0.000 2.135 92 Q HA -0.186 4.190 4.340 0.061 0.000 0.204 92 Q C 2.266 178.276 176.000 0.016 0.000 0.981 92 Q CA 1.913 57.718 55.803 0.004 0.000 0.856 92 Q CB -0.525 28.212 28.738 -0.002 0.000 0.902 92 Q HN 1.048 nan 8.270 nan 0.000 0.425 93 c N -1.173 117.435 118.600 0.014 0.000 2.413 93 c HA -0.074 4.533 4.570 0.061 0.000 0.277 93 c C 2.287 176.359 174.090 -0.031 0.000 1.265 93 c CA 0.065 56.383 56.329 -0.019 0.000 1.752 93 c CB -1.646 40.840 42.510 -0.040 0.000 1.998 93 c HN 0.572 nan 8.230 nan 0.000 0.489 94 W N 1.852 123.043 121.300 -0.181 0.000 2.409 94 W HA -0.032 4.666 4.660 0.062 0.000 0.299 94 W C 2.514 178.972 176.519 -0.102 0.000 1.203 94 W CA 1.767 59.000 57.345 -0.187 0.000 1.298 94 W CB -0.662 28.655 29.460 -0.239 0.000 1.127 94 W HN 0.529 nan 8.180 nan 0.000 0.528 95 Q N -0.038 119.883 119.800 0.202 0.000 2.135 95 Q HA -0.255 4.121 4.340 0.061 0.000 0.204 95 Q C 2.125 178.160 176.000 0.058 0.000 0.981 95 Q CA 1.838 57.719 55.803 0.130 0.000 0.856 95 Q CB -0.356 28.425 28.738 0.072 0.000 0.902 95 Q HN 0.460 nan 8.270 nan 0.000 0.425 96 Q N -1.402 118.408 119.800 0.016 0.000 2.250 96 Q HA 0.033 4.410 4.340 0.061 0.000 0.200 96 Q C 1.182 177.152 176.000 -0.050 0.000 0.941 96 Q CA 1.025 56.820 55.803 -0.013 0.000 0.872 96 Q CB 0.638 29.366 28.738 -0.016 0.000 0.965 96 Q HN 0.381 nan 8.270 nan 0.000 0.480 97 G N -0.761 107.977 108.800 -0.102 0.000 4.750 97 G HA2 0.436 4.432 3.960 0.061 0.000 0.266 97 G HA3 0.436 4.432 3.960 0.061 0.000 0.266 97 G C 0.273 174.997 174.900 -0.293 0.000 1.000 97 G CA -0.010 44.996 45.100 -0.156 0.000 0.776 97 G HN 0.434 nan 8.290 nan 0.000 0.357 98 G N 0.547 109.077 108.800 -0.451 0.000 2.697 98 G HA2 -0.299 3.698 3.960 0.061 0.000 0.240 98 G HA3 -0.299 3.698 3.960 0.061 0.000 0.240 98 G C 0.881 175.065 174.900 -1.193 0.000 1.346 98 G CA 0.469 44.996 45.100 -0.955 0.000 0.887 98 G HN 0.594 nan 8.290 nan 0.000 0.569 99 R N 0.273 119.810 120.500 -1.605 0.000 2.103 99 R HA -0.139 4.238 4.340 0.061 0.000 0.242 99 R C 2.621 178.553 176.300 -0.612 0.000 1.142 99 R CA 2.273 57.637 56.100 -1.226 0.000 0.960 99 R CB -0.392 29.415 30.300 -0.822 0.000 0.858 99 R HN 0.594 nan 8.270 nan 0.000 0.439 100 K N 0.056 120.212 120.400 -0.407 0.000 2.063 100 K HA -0.218 4.138 4.320 0.061 0.000 0.208 100 K C 1.868 178.353 176.600 -0.191 0.000 1.048 100 K CA 1.911 58.071 56.287 -0.212 0.000 0.928 100 K CB -0.209 32.199 32.500 -0.154 0.000 0.713 100 K HN 0.136 nan 8.250 nan 0.000 0.442 101 N N 0.480 119.034 118.700 -0.245 0.000 2.120 101 N HA -0.147 4.630 4.740 0.061 0.000 0.188 101 N C 1.647 177.057 175.510 -0.166 0.000 1.024 101 N CA 1.648 54.591 53.050 -0.179 0.000 0.852 101 N CB -0.378 38.002 38.487 -0.178 0.000 1.003 101 N HN 0.226 nan 8.380 nan 0.000 0.424 102 c N -0.603 117.823 118.600 -0.290 0.000 2.429 102 c HA -0.053 4.554 4.570 0.061 0.000 0.277 102 c C 2.595 176.653 174.090 -0.053 0.000 1.262 102 c CA 1.310 57.471 56.329 -0.280 0.000 1.733 102 c CB -1.389 40.650 42.510 -0.785 0.000 2.010 102 c HN 0.539 nan 8.230 nan 0.000 0.483 103 T N 0.155 114.679 114.554 -0.050 0.000 2.720 103 T HA -0.233 4.154 4.350 0.061 0.000 0.268 103 T C 1.975 176.735 174.700 0.099 0.000 1.037 103 T CA 1.585 63.775 62.100 0.150 0.000 1.144 103 T CB -0.297 68.647 68.868 0.126 0.000 0.864 103 T HN 0.612 nan 8.240 nan 0.000 0.444 104 R N 0.780 121.297 120.500 0.029 0.000 2.200 104 R HA -0.019 4.357 4.340 0.061 0.000 0.208 104 R C 2.111 178.428 176.300 0.030 0.000 1.033 104 R CA 1.525 57.642 56.100 0.028 0.000 1.000 104 R CB 0.065 30.362 30.300 -0.005 0.000 0.906 104 R HN 0.513 nan 8.270 nan 0.000 0.462 105 T N -3.788 110.780 114.554 0.024 0.000 3.003 105 T HA 0.157 4.543 4.350 0.061 0.000 0.261 105 T C 0.343 175.071 174.700 0.047 0.000 1.003 105 T CA -0.249 61.866 62.100 0.024 0.000 0.917 105 T CB 0.618 69.486 68.868 0.001 0.000 1.084 105 T HN -0.004 nan 8.240 nan 0.000 0.522 106 S N 2.139 117.889 115.700 0.084 0.000 2.664 106 S HA 0.500 5.007 4.470 0.061 0.000 0.262 106 S C -2.244 172.445 174.600 0.149 0.000 1.229 106 S CA -1.412 56.861 58.200 0.121 0.000 1.151 106 S CB 1.398 64.690 63.200 0.154 0.000 1.054 106 S HN -0.044 nan 8.310 nan 0.000 0.483 107 P HA -0.188 nan 4.420 nan 0.000 0.216 107 P C 1.394 178.736 177.300 0.070 0.000 1.153 107 P CA 1.042 64.188 63.100 0.076 0.000 0.858 107 P CB 0.192 31.923 31.700 0.052 0.000 0.789 108 E N -1.273 118.974 120.200 0.079 0.000 2.049 108 E HA -0.246 4.141 4.350 0.061 0.000 0.198 108 E C 1.914 178.534 176.600 0.032 0.000 1.007 108 E CA 1.148 57.584 56.400 0.060 0.000 0.809 108 E CB -0.691 29.053 29.700 0.074 0.000 0.749 108 E HN 0.130 nan 8.360 nan 0.000 0.450 109 F N 2.053 122.006 119.950 0.004 0.000 2.102 109 F HA -0.203 4.361 4.527 0.061 0.000 0.298 109 F C 2.005 177.822 175.800 0.028 0.000 1.105 109 F CA 1.879 59.902 58.000 0.039 0.000 1.239 109 F CB -0.347 38.714 39.000 0.102 0.000 0.991 109 F HN 0.052 nan 8.300 nan 0.000 0.474 110 N N 0.551 119.274 118.700 0.038 0.000 2.149 110 N HA -0.248 4.529 4.740 0.061 0.000 0.188 110 N C 1.911 177.336 175.510 -0.142 0.000 1.019 110 N CA 1.477 54.502 53.050 -0.043 0.000 0.857 110 N CB -0.781 37.770 38.487 0.107 0.000 0.997 110 N HN 0.549 nan 8.380 nan 0.000 0.426 111 Q N 0.436 120.166 119.800 -0.118 0.000 2.030 111 Q HA -0.105 4.272 4.340 0.061 0.000 0.204 111 Q C 2.040 177.867 176.000 -0.288 0.000 0.986 111 Q CA 1.474 57.205 55.803 -0.121 0.000 0.843 111 Q CB -0.008 28.711 28.738 -0.033 0.000 0.904 111 Q HN 0.349 nan 8.270 nan 0.000 0.420 112 M N -0.038 119.207 119.600 -0.592 0.000 2.117 112 M HA -0.195 4.322 4.480 0.061 0.000 0.262 112 M C 2.149 177.826 176.300 -1.039 0.000 1.065 112 M CA 1.614 56.266 55.300 -1.080 0.000 1.114 112 M CB -0.371 31.383 32.600 -1.411 0.000 1.361 112 M HN 0.295 nan 8.290 nan 0.000 0.408 113 E N 0.327 120.016 120.200 -0.852 0.000 2.153 113 E HA -0.169 4.218 4.350 0.061 0.000 0.194 113 E C 1.686 178.255 176.600 -0.052 0.000 0.988 113 E CA 1.235 57.323 56.400 -0.521 0.000 0.811 113 E CB 0.100 29.437 29.700 -0.605 0.000 0.746 113 E HN 0.500 nan 8.360 nan 0.000 0.466 114 A N 0.570 123.353 122.820 -0.062 0.000 2.238 114 A HA -0.025 4.332 4.320 0.061 0.000 0.210 114 A C 0.731 178.332 177.584 0.028 0.000 1.179 114 A CA -0.096 51.989 52.037 0.080 0.000 0.827 114 A CB 0.173 19.206 19.000 0.055 0.000 0.856 114 A HN 0.125 nan 8.150 nan 0.000 0.488 115 D N 0.700 121.086 120.400 -0.024 0.000 2.389 115 D HA 0.110 4.787 4.640 0.061 0.000 0.263 115 D C 1.001 177.315 176.300 0.023 0.000 1.255 115 D CA 0.154 54.178 54.000 0.039 0.000 0.914 115 D CB 0.491 41.374 40.800 0.139 0.000 1.116 115 D HN 0.316 nan 8.370 nan 0.000 0.502 116 L N 4.102 125.278 121.223 -0.079 0.000 2.201 116 L HA -0.162 4.215 4.340 0.061 0.000 0.212 116 L C 2.166 178.938 176.870 -0.162 0.000 1.105 116 L CA 0.558 55.309 54.840 -0.149 0.000 0.775 116 L CB -0.358 41.564 42.059 -0.228 0.000 0.913 116 L HN 0.538 nan 8.230 nan 0.000 0.440 117 H N -0.592 118.420 119.070 -0.097 0.000 2.457 117 H HA -0.169 4.423 4.556 0.061 0.000 0.297 117 H C 1.492 176.777 175.328 -0.071 0.000 1.092 117 H CA 1.514 57.442 56.048 -0.200 0.000 1.309 117 H CB -0.195 29.201 29.762 -0.609 0.000 1.382 117 H HN 0.341 nan 8.280 nan 0.000 0.535 118 N N -0.079 118.696 118.700 0.126 0.000 2.235 118 N HA 0.090 4.867 4.740 0.061 0.000 0.209 118 N C -0.724 174.866 175.510 0.133 0.000 1.122 118 N CA -0.012 53.127 53.050 0.147 0.000 0.845 118 N CB 0.259 38.850 38.487 0.172 0.000 1.004 118 N HN 0.076 nan 8.380 nan 0.000 0.499 119 L N 0.651 121.924 121.223 0.083 0.000 2.333 119 L HA 0.506 4.882 4.340 0.061 0.000 0.280 119 L C -0.372 176.591 176.870 0.156 0.000 1.004 119 L CA -0.635 54.264 54.840 0.098 0.000 0.820 119 L CB 1.858 43.931 42.059 0.023 0.000 1.247 119 L HN 0.101 nan 8.230 nan 0.000 0.416 120 T N 0.521 115.136 114.554 0.101 0.000 2.903 120 T HA 0.633 5.019 4.350 0.061 0.000 0.299 120 T C -3.037 171.531 174.700 -0.220 0.000 1.093 120 T CA -2.197 59.832 62.100 -0.118 0.000 1.002 120 T CB 2.413 70.806 68.868 -0.792 0.000 1.127 120 T HN 0.191 nan 8.240 nan 0.000 0.488 121 P HA 0.568 nan 4.420 nan 0.000 0.293 121 P C -1.138 175.932 177.300 -0.384 0.000 1.313 121 P CA -0.322 62.272 63.100 -0.844 0.000 0.787 121 P CB 0.992 32.164 31.700 -0.881 0.000 0.910 122 A N 4.644 127.279 122.820 -0.309 0.000 2.380 122 A HA 0.598 4.955 4.320 0.061 0.000 0.315 122 A C 0.051 177.534 177.584 -0.169 0.000 1.101 122 A CA -1.121 50.859 52.037 -0.095 0.000 0.771 122 A CB 0.697 19.787 19.000 0.151 0.000 1.287 122 A HN 0.472 nan 8.150 nan 0.000 0.436 123 I N 2.223 122.689 120.570 -0.173 0.000 2.821 123 I HA -0.064 4.143 4.170 0.061 0.000 0.294 123 I C 1.834 177.862 176.117 -0.149 0.000 1.210 123 I CA 0.765 61.907 61.300 -0.262 0.000 1.430 123 I CB 0.615 38.315 38.000 -0.501 0.000 1.356 123 I HN 0.921 nan 8.210 nan 0.000 0.563 124 G N 4.670 113.391 108.800 -0.130 0.000 2.513 124 G HA2 -0.313 3.683 3.960 0.061 0.000 0.219 124 G HA3 -0.313 3.683 3.960 0.061 0.000 0.219 124 G C 1.417 176.322 174.900 0.008 0.000 1.160 124 G CA 1.018 46.089 45.100 -0.048 0.000 0.767 124 G HN 0.820 nan 8.290 nan 0.000 0.571 125 E N -0.131 120.083 120.200 0.022 0.000 2.085 125 E HA -0.132 4.255 4.350 0.061 0.000 0.194 125 E C 2.631 179.305 176.600 0.124 0.000 0.994 125 E CA 1.350 57.822 56.400 0.120 0.000 0.801 125 E CB -0.120 29.719 29.700 0.231 0.000 0.743 125 E HN 0.284 nan 8.360 nan 0.000 0.453 126 V N 1.445 121.374 119.914 0.024 0.000 2.295 126 V HA -0.277 3.880 4.120 0.061 0.000 0.246 126 V C 2.347 178.436 176.094 -0.009 0.000 1.049 126 V CA 2.038 64.289 62.300 -0.081 0.000 1.024 126 V CB -0.988 30.717 31.823 -0.198 0.000 0.648 126 V HN 0.386 nan 8.190 nan 0.000 0.447 127 N N 1.102 119.838 118.700 0.060 0.000 2.036 127 N HA -0.153 4.624 4.740 0.061 0.000 0.195 127 N C 1.856 177.407 175.510 0.068 0.000 1.037 127 N CA 2.102 55.216 53.050 0.107 0.000 0.855 127 N CB -0.742 37.816 38.487 0.117 0.000 1.033 127 N HN 0.394 nan 8.380 nan 0.000 0.423 128 G N -0.061 108.780 108.800 0.069 0.000 2.459 128 G HA2 -0.287 3.710 3.960 0.061 0.000 0.217 128 G HA3 -0.287 3.710 3.960 0.061 0.000 0.217 128 G C 1.574 176.509 174.900 0.059 0.000 1.183 128 G CA 0.890 46.029 45.100 0.066 0.000 0.776 128 G HN 0.343 nan 8.290 nan 0.000 0.552 129 N N 0.247 119.024 118.700 0.128 0.000 2.120 129 N HA -0.079 4.698 4.740 0.061 0.000 0.188 129 N C 2.170 177.651 175.510 -0.049 0.000 1.024 129 N CA 0.689 53.882 53.050 0.239 0.000 0.852 129 N CB -0.400 38.308 38.487 0.368 0.000 1.003 129 N HN 0.172 nan 8.380 nan 0.000 0.424 130 R N 1.494 121.922 120.500 -0.121 0.000 2.096 130 R HA -0.088 4.289 4.340 0.061 0.000 0.235 130 R C 1.013 176.970 176.300 -0.571 0.000 1.127 130 R CA 1.022 56.972 56.100 -0.251 0.000 0.968 130 R CB -0.422 29.814 30.300 -0.106 0.000 0.861 130 R HN 0.224 nan 8.270 nan 0.000 0.440 131 S N 0.180 115.649 115.700 -0.384 0.000 3.949 131 S HA -0.317 4.190 4.470 0.061 0.000 0.626 131 S C 0.291 174.752 174.600 -0.232 0.000 2.168 131 S CA 1.833 59.800 58.200 -0.389 0.000 4.124 131 S CB -1.575 61.162 63.200 -0.771 0.000 0.220 131 S HN 0.762 nan 8.310 nan 0.000 0.750 132 N N 1.269 119.838 118.700 -0.219 0.000 2.273 132 N HA 0.300 5.077 4.740 0.061 0.000 0.231 132 N C -0.363 175.174 175.510 0.044 0.000 1.134 132 N CA -0.240 52.786 53.050 -0.040 0.000 0.856 132 N CB -0.423 38.065 38.487 0.002 0.000 1.068 132 N HN 0.301 nan 8.380 nan 0.000 0.510 133 F N 2.121 122.005 119.950 -0.110 0.000 2.572 133 F HA 0.158 4.720 4.527 0.060 0.000 0.370 133 F C 1.515 177.178 175.800 -0.228 0.000 1.103 133 F CA -1.541 56.372 58.000 -0.146 0.000 1.286 133 F CB 0.009 38.943 39.000 -0.109 0.000 1.105 133 F HN 0.045 nan 8.300 nan 0.000 0.583 134 S N 2.699 118.419 115.700 0.033 0.000 2.579 134 S HA 0.391 4.898 4.470 0.061 0.000 0.275 134 S C -0.421 174.128 174.600 -0.086 0.000 1.345 134 S CA -0.751 57.420 58.200 -0.050 0.000 1.031 134 S CB 0.188 63.400 63.200 0.019 0.000 0.892 134 S HN 0.230 nan 8.310 nan 0.000 0.529 135 F N 1.824 121.855 119.950 0.136 0.000 2.418 135 F HA 0.504 5.066 4.527 0.060 0.000 0.341 135 F C 1.371 177.212 175.800 0.067 0.000 1.120 135 F CA -0.077 58.015 58.000 0.153 0.000 1.232 135 F CB 0.888 40.035 39.000 0.246 0.000 1.175 135 F HN 0.928 nan 8.300 nan 0.000 0.569 136 S N 0.733 116.661 115.700 0.380 0.000 2.819 136 S HA 0.698 5.205 4.470 0.061 0.000 0.299 136 S C -1.269 173.498 174.600 0.278 0.000 1.192 136 S CA -1.207 57.133 58.200 0.234 0.000 0.847 136 S CB 2.244 65.626 63.200 0.303 0.000 1.224 136 S HN 0.638 nan 8.310 nan 0.000 0.537 137 Q N -0.528 119.422 119.800 0.250 0.000 2.359 137 Q HA 0.750 5.127 4.340 0.061 0.000 0.274 137 Q C -1.904 174.231 176.000 0.225 0.000 1.074 137 Q CA -0.937 54.951 55.803 0.141 0.000 0.810 137 Q CB 1.776 30.725 28.738 0.352 0.000 1.342 137 Q HN 0.918 nan 8.270 nan 0.000 0.427 138 W N 0.693 122.072 121.300 0.131 0.000 3.042 138 W HA 0.550 5.239 4.660 0.048 0.000 0.342 138 W C -1.450 175.112 176.519 0.072 0.000 1.240 138 W CA -0.919 56.476 57.345 0.083 0.000 1.166 138 W CB 0.831 30.324 29.460 0.055 0.000 1.469 138 W HN 0.700 nan 8.180 nan 0.000 0.579 139 N N 0.574 119.487 118.700 0.355 0.000 2.495 139 N HA 0.482 5.258 4.740 0.061 0.000 0.280 139 N C 0.507 176.198 175.510 0.300 0.000 1.168 139 N CA 0.917 54.102 53.050 0.225 0.000 0.978 139 N CB 1.337 39.916 38.487 0.153 0.000 1.191 139 N HN 1.149 nan 8.380 nan 0.000 0.497 140 G N 1.195 110.112 108.800 0.195 0.000 2.645 140 G HA2 -0.211 3.786 3.960 0.061 0.000 0.239 140 G HA3 -0.211 3.786 3.960 0.061 0.000 0.239 140 G C -0.663 174.380 174.900 0.237 0.000 1.331 140 G CA -0.425 44.778 45.100 0.172 0.000 0.890 140 G HN 0.534 nan 8.290 nan 0.000 0.572 141 I N 1.277 121.950 120.570 0.170 0.000 2.330 141 I HA 0.490 4.697 4.170 0.061 0.000 0.289 141 I C -0.245 175.950 176.117 0.131 0.000 1.001 141 I CA -0.136 61.269 61.300 0.174 0.000 1.193 141 I CB 1.246 39.300 38.000 0.091 0.000 1.345 141 I HN 0.573 nan 8.210 nan 0.000 0.461 142 D N 4.723 125.237 120.400 0.190 0.000 3.060 142 D HA 0.559 5.236 4.640 0.061 0.000 0.326 142 D C -0.187 176.106 176.300 -0.011 0.000 1.253 142 D CA 0.010 53.973 54.000 -0.060 0.000 0.737 142 D CB 0.633 41.167 40.800 -0.442 0.000 1.260 142 D HN 0.837 nan 8.370 nan 0.000 0.542 143 G N -0.610 108.236 108.800 0.076 0.000 2.328 143 G HA2 0.352 4.349 3.960 0.061 0.000 0.299 143 G HA3 0.352 4.349 3.960 0.061 0.000 0.299 143 G C -0.684 174.240 174.900 0.040 0.000 1.435 143 G CA -0.285 44.860 45.100 0.075 0.000 0.865 143 G HN 0.577 nan 8.290 nan 0.000 0.601 144 V N -0.627 119.274 119.914 -0.022 0.000 2.763 144 V HA 0.670 4.826 4.120 0.061 0.000 0.306 144 V C 0.718 176.651 176.094 -0.268 0.000 1.059 144 V CA 0.843 63.069 62.300 -0.123 0.000 1.138 144 V CB 0.585 32.356 31.823 -0.087 0.000 0.940 144 V HN 1.652 nan 8.190 nan 0.000 0.489 145 T N 1.759 116.090 114.554 -0.371 0.000 2.940 145 T HA 0.685 5.071 4.350 0.061 0.000 0.288 145 T C -0.618 173.682 174.700 -0.667 0.000 1.045 145 T CA -0.456 61.434 62.100 -0.352 0.000 1.018 145 T CB 1.698 70.494 68.868 -0.120 0.000 1.151 145 T HN 0.640 nan 8.240 nan 0.000 0.529 146 Y N 0.174 120.398 120.300 -0.126 0.000 2.666 146 Y HA 0.523 5.107 4.550 0.057 0.000 0.264 146 Y C 1.567 177.280 175.900 -0.311 0.000 1.054 146 Y CA -0.171 57.751 58.100 -0.298 0.000 1.121 146 Y CB 0.352 38.652 38.460 -0.267 0.000 1.190 146 Y HN 1.353 nan 8.280 nan 0.000 0.587 147 G N 0.901 109.632 108.800 -0.115 0.000 2.543 147 G HA2 -0.438 3.559 3.960 0.061 0.000 0.286 147 G HA3 -0.438 3.559 3.960 0.061 0.000 0.286 147 G C 1.101 175.985 174.900 -0.027 0.000 1.153 147 G CA 0.710 45.762 45.100 -0.081 0.000 0.968 147 G HN 0.389 nan 8.290 nan 0.000 0.544 148 Q N -0.169 119.626 119.800 -0.010 0.000 2.297 148 Q HA 0.094 4.471 4.340 0.061 0.000 0.204 148 Q C 1.659 177.675 176.000 0.027 0.000 0.962 148 Q CA 0.937 56.746 55.803 0.009 0.000 0.879 148 Q CB -0.234 28.512 28.738 0.012 0.000 0.947 148 Q HN 0.772 nan 8.270 nan 0.000 0.462 149 c N 1.805 120.440 118.600 0.059 0.000 2.632 149 c HA 0.091 4.698 4.570 0.061 0.000 0.415 149 c C 0.829 174.966 174.090 0.079 0.000 1.332 149 c CA -0.360 56.020 56.329 0.085 0.000 1.874 149 c CB 0.216 42.834 42.510 0.181 0.000 2.596 149 c HN 0.462 nan 8.230 nan 0.000 0.590 150 E N 3.137 123.354 120.200 0.028 0.000 2.479 150 E HA 0.100 4.487 4.350 0.061 0.000 0.193 150 E C 0.372 176.973 176.600 0.001 0.000 1.049 150 E CA -0.075 56.327 56.400 0.002 0.000 0.870 150 E CB -0.105 29.566 29.700 -0.049 0.000 0.944 150 E HN 0.813 nan 8.360 nan 0.000 0.492 151 M N 1.576 121.197 119.600 0.034 0.000 2.250 151 M HA -0.043 4.474 4.480 0.061 0.000 0.337 151 M C -0.567 175.853 176.300 0.200 0.000 1.161 151 M CA 1.037 56.349 55.300 0.019 0.000 1.088 151 M CB 0.392 32.898 32.600 -0.157 0.000 1.639 151 M HN -0.072 nan 8.290 nan 0.000 0.447 152 Q N 3.246 123.115 119.800 0.115 0.000 2.323 152 Q HA 0.606 4.983 4.340 0.061 0.000 0.271 152 Q C -1.646 174.511 176.000 0.262 0.000 1.048 152 Q CA -0.924 55.014 55.803 0.225 0.000 0.792 152 Q CB 2.559 31.449 28.738 0.253 0.000 1.280 152 Q HN 0.549 nan 8.270 nan 0.000 0.441 153 V N 2.819 122.861 119.914 0.213 0.000 2.378 153 V HA 0.291 4.448 4.120 0.061 0.000 0.288 153 V C -0.516 175.492 176.094 -0.143 0.000 1.016 153 V CA -0.843 61.485 62.300 0.048 0.000 0.840 153 V CB 1.666 33.421 31.823 -0.114 0.000 0.994 153 V HN 0.637 nan 8.190 nan 0.000 0.431 154 N N 4.021 122.692 118.700 -0.048 0.000 2.485 154 N HA 0.320 5.097 4.740 0.061 0.000 0.243 154 N C 0.425 175.792 175.510 -0.239 0.000 0.987 154 N CA -0.377 52.578 53.050 -0.158 0.000 0.940 154 N CB 0.874 39.237 38.487 -0.207 0.000 1.122 154 N HN 0.416 nan 8.380 nan 0.000 0.509 155 F N 2.623 122.602 119.950 0.048 0.000 2.186 155 F HA 0.017 4.585 4.527 0.067 0.000 0.299 155 F C 2.036 177.754 175.800 -0.137 0.000 1.090 155 F CA 0.940 58.967 58.000 0.045 0.000 1.307 155 F CB 0.025 39.107 39.000 0.136 0.000 1.019 155 F HN 0.417 nan 8.300 nan 0.000 0.489 156 K N 0.345 120.778 120.400 0.054 0.000 2.032 156 K HA -0.184 4.173 4.320 0.061 0.000 0.209 156 K C 1.501 178.011 176.600 -0.151 0.000 1.048 156 K CA 1.839 58.101 56.287 -0.042 0.000 0.927 156 K CB -0.360 32.117 32.500 -0.039 0.000 0.712 156 K HN 0.360 nan 8.250 nan 0.000 0.441 157 E N 0.367 120.430 120.200 -0.229 0.000 2.479 157 E HA 0.077 4.464 4.350 0.061 0.000 0.193 157 E C -0.558 175.803 176.600 -0.398 0.000 1.049 157 E CA -0.190 56.048 56.400 -0.270 0.000 0.870 157 E CB 0.291 29.833 29.700 -0.263 0.000 0.944 157 E HN 0.162 nan 8.360 nan 0.000 0.492 158 R N 0.698 120.787 120.500 -0.685 0.000 3.416 158 R HA -0.150 4.227 4.340 0.061 0.000 0.263 158 R C -0.215 175.499 176.300 -0.977 0.000 1.053 158 R CA 0.876 56.145 56.100 -1.385 0.000 0.705 158 R CB -2.392 27.439 30.300 -0.783 0.000 1.124 158 R HN 0.057 nan 8.270 nan 0.000 0.444 159 T N -1.243 112.962 114.554 -0.582 0.000 2.906 159 T HA 0.817 5.203 4.350 0.061 0.000 0.295 159 T C -1.514 173.347 174.700 0.269 0.000 1.075 159 T CA 0.050 62.126 62.100 -0.041 0.000 1.005 159 T CB 1.975 70.868 68.868 0.040 0.000 1.136 159 T HN 0.402 nan 8.240 nan 0.000 0.498 160 A N 3.436 126.489 122.820 0.389 0.000 2.459 160 A HA 0.717 5.073 4.320 0.061 0.000 0.296 160 A C -0.811 176.966 177.584 0.321 0.000 1.039 160 A CA -0.714 51.551 52.037 0.381 0.000 0.698 160 A CB 1.539 20.705 19.000 0.276 0.000 1.261 160 A HN 0.900 nan 8.150 nan 0.000 0.405 161 M N 5.261 124.832 119.600 -0.050 0.000 2.088 161 M HA 0.473 4.990 4.480 0.061 0.000 0.346 161 M C -2.578 173.635 176.300 -0.145 0.000 1.111 161 M CA -1.969 53.160 55.300 -0.285 0.000 1.017 161 M CB 1.718 33.683 32.600 -1.059 0.000 1.568 161 M HN 0.444 nan 8.290 nan 0.000 0.445 162 P HA 0.512 nan 4.420 nan 0.000 0.282 162 P C -2.902 174.196 177.300 -0.336 0.000 1.259 162 P CA -1.578 61.383 63.100 -0.232 0.000 0.826 162 P CB 0.016 31.506 31.700 -0.349 0.000 1.064 163 P HA 0.116 nan 4.420 nan 0.000 0.271 163 P C 0.981 177.989 177.300 -0.487 0.000 1.233 163 P CA 0.084 63.001 63.100 -0.304 0.000 0.789 163 P CB 0.359 31.942 31.700 -0.194 0.000 0.951 164 E N 0.829 120.750 120.200 -0.465 0.000 2.118 164 E HA -0.266 4.121 4.350 0.061 0.000 0.195 164 E C 1.906 178.086 176.600 -0.700 0.000 0.992 164 E CA 1.108 57.101 56.400 -0.680 0.000 0.804 164 E CB -0.213 29.288 29.700 -0.332 0.000 0.741 164 E HN 0.458 nan 8.360 nan 0.000 0.458 165 R N 0.499 120.748 120.500 -0.419 0.000 2.200 165 R HA -0.057 4.320 4.340 0.061 0.000 0.234 165 R C 1.855 177.894 176.300 -0.434 0.000 1.127 165 R CA 1.456 57.359 56.100 -0.329 0.000 0.989 165 R CB -0.154 30.021 30.300 -0.209 0.000 0.869 165 R HN 0.072 nan 8.270 nan 0.000 0.459 166 A N 0.737 123.194 122.820 -0.605 0.000 2.252 166 A HA 0.209 4.566 4.320 0.061 0.000 0.213 166 A C 1.868 179.062 177.584 -0.650 0.000 1.188 166 A CA -0.240 51.323 52.037 -0.789 0.000 0.863 166 A CB 0.017 18.377 19.000 -1.066 0.000 0.893 166 A HN 0.260 nan 8.150 nan 0.000 0.495 167 R N -0.208 119.774 120.500 -0.863 0.000 2.073 167 R HA -0.110 4.266 4.340 0.061 0.000 0.234 167 R C 2.324 178.401 176.300 -0.370 0.000 1.134 167 R CA 1.455 56.922 56.100 -1.055 0.000 0.952 167 R CB -0.489 28.612 30.300 -2.000 0.000 0.850 167 R HN 0.487 nan 8.270 nan 0.000 0.433 168 G N 0.579 109.238 108.800 -0.235 0.000 2.404 168 G HA2 -0.248 3.749 3.960 0.061 0.000 0.215 168 G HA3 -0.248 3.749 3.960 0.061 0.000 0.215 168 G C 1.566 176.552 174.900 0.143 0.000 1.174 168 G CA 0.727 45.891 45.100 0.107 0.000 0.780 168 G HN 0.407 nan 8.290 nan 0.000 0.537 169 A N 0.840 123.726 122.820 0.110 0.000 1.908 169 A HA -0.044 4.313 4.320 0.061 0.000 0.218 169 A C 2.410 180.195 177.584 0.336 0.000 1.181 169 A CA 1.477 53.658 52.037 0.239 0.000 0.627 169 A CB -0.419 18.808 19.000 0.379 0.000 0.818 169 A HN 0.391 nan 8.150 nan 0.000 0.445 170 I N -0.357 120.420 120.570 0.345 0.000 2.163 170 I HA -0.314 3.893 4.170 0.061 0.000 0.243 170 I C 3.020 179.430 176.117 0.490 0.000 1.085 170 I CA 1.151 62.721 61.300 0.449 0.000 1.347 170 I CB -0.403 37.754 38.000 0.261 0.000 1.044 170 I HN 0.374 nan 8.210 nan 0.000 0.408 171 A N 0.854 123.914 122.820 0.400 0.000 1.883 171 A HA -0.242 4.115 4.320 0.061 0.000 0.217 171 A C 2.382 180.108 177.584 0.236 0.000 1.186 171 A CA 1.793 54.029 52.037 0.331 0.000 0.624 171 A CB -0.672 18.536 19.000 0.346 0.000 0.822 171 A HN 0.340 nan 8.150 nan 0.000 0.444 172 R N -1.089 119.545 120.500 0.224 0.000 2.148 172 R HA -0.060 4.317 4.340 0.061 0.000 0.227 172 R C 2.148 178.563 176.300 0.193 0.000 1.103 172 R CA 1.621 57.831 56.100 0.182 0.000 0.983 172 R CB -0.525 29.902 30.300 0.211 0.000 0.874 172 R HN 0.565 nan 8.270 nan 0.000 0.451 173 T N -0.066 114.643 114.554 0.257 0.000 2.812 173 T HA -0.108 4.279 4.350 0.061 0.000 0.264 173 T C 1.357 176.213 174.700 0.260 0.000 1.042 173 T CA 1.079 63.338 62.100 0.264 0.000 1.140 173 T CB -0.298 68.724 68.868 0.257 0.000 0.870 173 T HN 0.202 nan 8.240 nan 0.000 0.445 174 Y N 1.432 121.845 120.300 0.190 0.000 2.181 174 Y HA -0.017 4.574 4.550 0.067 0.000 0.288 174 Y C 2.205 178.107 175.900 0.003 0.000 1.146 174 Y CA 0.968 59.156 58.100 0.147 0.000 1.164 174 Y CB -0.500 38.060 38.460 0.167 0.000 0.982 174 Y HN 0.120 nan 8.280 nan 0.000 0.515 175 L N -1.808 119.393 121.223 -0.038 0.000 2.093 175 L HA -0.247 4.130 4.340 0.061 0.000 0.208 175 L C 2.264 178.867 176.870 -0.444 0.000 1.085 175 L CA 1.487 56.023 54.840 -0.506 0.000 0.755 175 L CB -0.847 40.477 42.059 -1.225 0.000 0.904 175 L HN 0.260 nan 8.230 nan 0.000 0.435 176 Y N 0.440 120.614 120.300 -0.209 0.000 2.097 176 Y HA -0.316 4.270 4.550 0.060 0.000 0.282 176 Y C 2.667 178.603 175.900 0.059 0.000 1.152 176 Y CA 1.739 59.922 58.100 0.138 0.000 1.136 176 Y CB -0.101 38.438 38.460 0.131 0.000 0.975 176 Y HN 0.010 nan 8.280 nan 0.000 0.498 177 M N -0.490 119.103 119.600 -0.011 0.000 2.159 177 M HA -0.199 4.317 4.480 0.061 0.000 0.263 177 M C 2.569 178.847 176.300 -0.037 0.000 1.063 177 M CA 1.805 57.089 55.300 -0.027 0.000 1.110 177 M CB -1.562 31.086 32.600 0.080 0.000 1.374 177 M HN 0.410 nan 8.290 nan 0.000 0.411 178 S N 0.090 115.778 115.700 -0.020 0.000 2.348 178 S HA -0.204 4.303 4.470 0.061 0.000 0.221 178 S C 1.935 176.512 174.600 -0.038 0.000 1.033 178 S CA 1.834 60.035 58.200 0.001 0.000 1.010 178 S CB -0.133 63.079 63.200 0.021 0.000 0.891 178 S HN 0.550 nan 8.310 nan 0.000 0.442 179 E N -0.221 119.950 120.200 -0.048 0.000 2.047 179 E HA -0.209 4.177 4.350 0.061 0.000 0.191 179 E C 2.239 178.716 176.600 -0.205 0.000 0.987 179 E CA 1.330 57.706 56.400 -0.039 0.000 0.799 179 E CB -0.260 29.523 29.700 0.138 0.000 0.752 179 E HN 0.505 nan 8.360 nan 0.000 0.449 180 Q N -0.749 118.773 119.800 -0.463 0.000 2.167 180 Q HA -0.136 4.241 4.340 0.061 0.000 0.202 180 Q C 0.462 175.937 176.000 -0.875 0.000 0.970 180 Q CA 1.541 56.850 55.803 -0.824 0.000 0.855 180 Q CB 0.060 27.900 28.738 -1.496 0.000 0.911 180 Q HN 0.412 nan 8.270 nan 0.000 0.438 181 Y N -2.213 117.968 120.300 -0.199 0.000 2.626 181 Y HA 0.412 4.998 4.550 0.060 0.000 0.248 181 Y C 1.004 176.854 175.900 -0.084 0.000 1.147 181 Y CA -0.148 57.871 58.100 -0.134 0.000 1.219 181 Y CB 0.944 39.315 38.460 -0.149 0.000 1.279 181 Y HN 0.087 nan 8.280 nan 0.000 0.541 182 G N 1.362 110.171 108.800 0.016 0.000 2.221 182 G HA2 -0.290 3.706 3.960 0.061 0.000 0.265 182 G HA3 -0.290 3.706 3.960 0.061 0.000 0.265 182 G C -0.138 174.779 174.900 0.028 0.000 1.041 182 G CA -0.007 45.101 45.100 0.014 0.000 0.807 182 G HN 0.292 nan 8.290 nan 0.000 0.502 183 L N 0.342 121.593 121.223 0.047 0.000 2.313 183 L HA 0.361 4.738 4.340 0.061 0.000 0.282 183 L C 1.200 178.103 176.870 0.055 0.000 1.092 183 L CA -0.512 54.359 54.840 0.051 0.000 0.831 183 L CB 0.600 42.707 42.059 0.080 0.000 1.159 183 L HN 0.154 nan 8.230 nan 0.000 0.442 184 R N 4.838 125.367 120.500 0.048 0.000 2.216 184 R HA 0.438 4.815 4.340 0.061 0.000 0.332 184 R C -0.733 175.617 176.300 0.084 0.000 1.056 184 R CA -0.485 55.647 56.100 0.053 0.000 0.901 184 R CB 0.620 30.942 30.300 0.037 0.000 1.039 184 R HN 0.522 nan 8.270 nan 0.000 0.456 185 L N 2.204 123.478 121.223 0.086 0.000 2.350 185 L HA 0.226 4.603 4.340 0.061 0.000 0.275 185 L C 1.014 177.924 176.870 0.065 0.000 1.099 185 L CA -0.575 54.324 54.840 0.099 0.000 0.808 185 L CB 1.383 43.503 42.059 0.102 0.000 1.149 185 L HN 0.687 nan 8.230 nan 0.000 0.442 186 S N 1.835 117.573 115.700 0.063 0.000 2.584 186 S HA 0.029 4.536 4.470 0.061 0.000 0.270 186 S C 1.036 175.647 174.600 0.019 0.000 1.346 186 S CA -0.412 57.812 58.200 0.040 0.000 1.018 186 S CB 1.051 64.275 63.200 0.040 0.000 0.899 186 S HN 0.784 nan 8.310 nan 0.000 0.542 187 K N 1.368 121.775 120.400 0.012 0.000 2.044 187 K HA -0.218 4.139 4.320 0.061 0.000 0.210 187 K C 2.166 178.756 176.600 -0.016 0.000 1.049 187 K CA 1.711 57.998 56.287 0.001 0.000 0.927 187 K CB -0.993 31.509 32.500 0.002 0.000 0.713 187 K HN 0.817 nan 8.250 nan 0.000 0.443 188 A N 1.079 123.887 122.820 -0.020 0.000 1.898 188 A HA -0.159 4.198 4.320 0.061 0.000 0.216 188 A C 2.095 179.633 177.584 -0.078 0.000 1.181 188 A CA 1.196 53.208 52.037 -0.042 0.000 0.620 188 A CB -0.372 18.609 19.000 -0.032 0.000 0.819 188 A HN 0.397 nan 8.150 nan 0.000 0.442 189 Q N -0.275 119.487 119.800 -0.062 0.000 2.079 189 Q HA -0.148 4.229 4.340 0.061 0.000 0.200 189 Q C 2.000 177.938 176.000 -0.104 0.000 0.974 189 Q CA 1.349 57.092 55.803 -0.099 0.000 0.840 189 Q CB -0.533 28.183 28.738 -0.038 0.000 0.898 189 Q HN 0.791 nan 8.270 nan 0.000 0.430 190 N N 0.655 119.326 118.700 -0.048 0.000 2.188 190 N HA -0.168 4.609 4.740 0.061 0.000 0.184 190 N C 1.649 177.122 175.510 -0.062 0.000 1.018 190 N CA 0.962 53.988 53.050 -0.039 0.000 0.858 190 N CB 0.218 38.700 38.487 -0.008 0.000 0.989 190 N HN 0.349 nan 8.380 nan 0.000 0.426 191 Q N 0.347 120.107 119.800 -0.067 0.000 2.084 191 Q HA -0.146 4.231 4.340 0.061 0.000 0.202 191 Q C 2.153 178.076 176.000 -0.129 0.000 0.978 191 Q CA 0.931 56.692 55.803 -0.070 0.000 0.844 191 Q CB -0.106 28.599 28.738 -0.054 0.000 0.898 191 Q HN 0.263 nan 8.270 nan 0.000 0.426 192 L N 0.267 121.359 121.223 -0.218 0.000 2.012 192 L HA -0.198 4.179 4.340 0.061 0.000 0.210 192 L C 2.089 178.689 176.870 -0.450 0.000 1.073 192 L CA 1.747 56.321 54.840 -0.444 0.000 0.748 192 L CB -0.300 41.408 42.059 -0.584 0.000 0.891 192 L HN 0.231 nan 8.230 nan 0.000 0.431 193 M N -1.221 118.223 119.600 -0.260 0.000 2.175 193 M HA -0.115 4.401 4.480 0.061 0.000 0.264 193 M C 2.177 178.491 176.300 0.024 0.000 1.063 193 M CA 1.223 56.472 55.300 -0.086 0.000 1.119 193 M CB -1.347 31.230 32.600 -0.038 0.000 1.377 193 M HN 0.320 nan 8.290 nan 0.000 0.415 194 Q N 0.159 119.954 119.800 -0.008 0.000 2.050 194 Q HA -0.041 4.335 4.340 0.061 0.000 0.202 194 Q C 2.296 178.338 176.000 0.070 0.000 0.980 194 Q CA 1.973 57.797 55.803 0.036 0.000 0.840 194 Q CB -0.820 27.929 28.738 0.017 0.000 0.898 194 Q HN 0.562 nan 8.270 nan 0.000 0.424 195 A N 0.152 122.997 122.820 0.041 0.000 1.902 195 A HA -0.171 4.186 4.320 0.061 0.000 0.217 195 A C 1.826 179.571 177.584 0.267 0.000 1.181 195 A CA 1.246 53.338 52.037 0.092 0.000 0.623 195 A CB -0.881 18.138 19.000 0.032 0.000 0.818 195 A HN 0.375 nan 8.150 nan 0.000 0.443 196 W N 0.238 121.600 121.300 0.104 0.000 2.381 196 W HA -0.095 4.586 4.660 0.035 0.000 0.301 196 W C 2.190 178.837 176.519 0.213 0.000 1.205 196 W CA 0.962 58.438 57.345 0.219 0.000 1.285 196 W CB -1.292 28.265 29.460 0.162 0.000 1.133 196 W HN 0.500 nan 8.180 nan 0.000 0.521 197 N N 0.706 119.618 118.700 0.353 0.000 2.069 197 N HA -0.196 4.581 4.740 0.061 0.000 0.191 197 N C 1.341 176.958 175.510 0.178 0.000 1.031 197 N CA 1.928 55.122 53.050 0.240 0.000 0.852 197 N CB -0.677 37.921 38.487 0.184 0.000 1.018 197 N HN -0.031 nan 8.380 nan 0.000 0.423 198 N N 0.092 118.875 118.700 0.138 0.000 2.216 198 N HA -0.143 4.634 4.740 0.061 0.000 0.183 198 N C 1.614 177.131 175.510 0.013 0.000 1.017 198 N CA 0.796 53.890 53.050 0.074 0.000 0.861 198 N CB -0.426 38.095 38.487 0.056 0.000 0.986 198 N HN 0.521 nan 8.380 nan 0.000 0.428 199 Q N -0.119 119.665 119.800 -0.027 0.000 2.187 199 Q HA -0.035 4.341 4.340 0.061 0.000 0.199 199 Q C -0.510 175.218 176.000 -0.455 0.000 0.957 199 Q CA 1.229 56.851 55.803 -0.301 0.000 0.857 199 Q CB 0.063 28.538 28.738 -0.439 0.000 0.929 199 Q HN 0.330 nan 8.270 nan 0.000 0.453 200 Y N 0.827 121.148 120.300 0.036 0.000 2.646 200 Y HA 0.480 5.055 4.550 0.042 0.000 0.334 200 Y C -2.217 173.696 175.900 0.023 0.000 1.004 200 Y CA -3.177 54.921 58.100 -0.002 0.000 1.301 200 Y CB 1.162 39.583 38.460 -0.066 0.000 1.093 200 Y HN 0.129 nan 8.280 nan 0.000 0.530 201 P HA 0.075 nan 4.420 nan 0.000 0.273 201 P C -0.291 177.067 177.300 0.096 0.000 1.250 201 P CA -0.528 62.630 63.100 0.098 0.000 0.793 201 P CB 0.653 32.389 31.700 0.060 0.000 1.011 202 V N -1.300 118.659 119.914 0.075 0.000 2.788 202 V HA 0.219 4.376 4.120 0.061 0.000 0.307 202 V C 0.468 176.594 176.094 0.052 0.000 1.069 202 V CA -0.273 62.061 62.300 0.056 0.000 1.173 202 V CB -0.591 31.250 31.823 0.030 0.000 0.925 202 V HN 0.678 nan 8.190 nan 0.000 0.492 203 S N 1.833 117.566 115.700 0.055 0.000 2.669 203 S HA 0.315 4.822 4.470 0.061 0.000 0.270 203 S C 0.907 175.536 174.600 0.049 0.000 1.225 203 S CA 0.203 58.446 58.200 0.072 0.000 0.991 203 S CB 1.461 64.730 63.200 0.115 0.000 0.987 203 S HN 0.970 nan 8.310 nan 0.000 0.552 204 E N 0.789 121.033 120.200 0.073 0.000 2.085 204 E HA -0.191 4.195 4.350 0.061 0.000 0.194 204 E C 1.657 178.298 176.600 0.069 0.000 0.994 204 E CA 1.473 57.911 56.400 0.064 0.000 0.801 204 E CB -0.245 29.508 29.700 0.089 0.000 0.743 204 E HN 0.870 nan 8.360 nan 0.000 0.453 205 W N 1.587 122.830 121.300 -0.095 0.000 2.338 205 W HA -0.245 4.450 4.660 0.059 0.000 0.304 205 W C 1.555 177.959 176.519 -0.191 0.000 1.212 205 W CA 1.753 58.959 57.345 -0.232 0.000 1.264 205 W CB -0.105 29.003 29.460 -0.586 0.000 1.142 205 W HN 0.176 nan 8.180 nan 0.000 0.512 206 E N -0.048 119.931 120.200 -0.369 0.000 2.085 206 E HA -0.265 4.122 4.350 0.061 0.000 0.194 206 E C 2.237 178.601 176.600 -0.393 0.000 0.994 206 E CA 2.148 58.286 56.400 -0.438 0.000 0.801 206 E CB -0.507 29.110 29.700 -0.139 0.000 0.743 206 E HN 0.236 nan 8.360 nan 0.000 0.453 207 c N 0.140 118.598 118.600 -0.237 0.000 2.413 207 c HA -0.122 4.485 4.570 0.061 0.000 0.277 207 c C 2.750 176.700 174.090 -0.234 0.000 1.228 207 c CA 0.407 56.631 56.329 -0.175 0.000 1.731 207 c CB -0.827 41.630 42.510 -0.088 0.000 2.042 207 c HN 0.265 nan 8.230 nan 0.000 0.468 208 V N 0.807 120.561 119.914 -0.266 0.000 2.343 208 V HA -0.209 3.948 4.120 0.061 0.000 0.247 208 V C 2.700 178.502 176.094 -0.487 0.000 1.051 208 V CA 2.080 64.227 62.300 -0.254 0.000 1.036 208 V CB -0.771 31.011 31.823 -0.068 0.000 0.654 208 V HN 0.500 nan 8.190 nan 0.000 0.451 209 R N 0.047 119.934 120.500 -1.022 0.000 2.091 209 R HA -0.255 4.122 4.340 0.061 0.000 0.238 209 R C 2.103 178.074 176.300 -0.548 0.000 1.136 209 R CA 2.388 57.784 56.100 -1.174 0.000 0.959 209 R CB -0.457 28.825 30.300 -1.696 0.000 0.856 209 R HN 0.620 nan 8.270 nan 0.000 0.437 210 D N -0.277 119.888 120.400 -0.392 0.000 2.117 210 D HA -0.179 4.498 4.640 0.061 0.000 0.197 210 D C 1.991 178.216 176.300 -0.125 0.000 0.987 210 D CA 1.238 55.137 54.000 -0.168 0.000 0.829 210 D CB 0.148 40.868 40.800 -0.134 0.000 0.961 210 D HN 0.218 nan 8.370 nan 0.000 0.460 211 Q N 0.202 119.908 119.800 -0.157 0.000 2.046 211 Q HA -0.134 4.243 4.340 0.061 0.000 0.200 211 Q C 2.238 178.169 176.000 -0.114 0.000 0.975 211 Q CA 1.016 56.752 55.803 -0.111 0.000 0.836 211 Q CB -0.196 28.482 28.738 -0.100 0.000 0.896 211 Q HN 0.399 nan 8.270 nan 0.000 0.428 212 K N 0.449 120.756 120.400 -0.155 0.000 2.044 212 K HA -0.139 4.218 4.320 0.061 0.000 0.210 212 K C 2.211 178.723 176.600 -0.146 0.000 1.049 212 K CA 1.296 57.502 56.287 -0.135 0.000 0.927 212 K CB -0.259 32.156 32.500 -0.143 0.000 0.713 212 K HN 0.148 nan 8.250 nan 0.000 0.443 213 I N 0.985 121.433 120.570 -0.203 0.000 2.226 213 I HA -0.257 3.950 4.170 0.061 0.000 0.245 213 I C 2.623 178.642 176.117 -0.164 0.000 1.100 213 I CA 1.162 62.308 61.300 -0.257 0.000 1.374 213 I CB -0.227 37.456 38.000 -0.528 0.000 1.057 213 I HN 0.273 nan 8.210 nan 0.000 0.413 214 E N 1.434 121.584 120.200 -0.083 0.000 2.085 214 E HA -0.314 4.072 4.350 0.061 0.000 0.194 214 E C 2.199 178.774 176.600 -0.042 0.000 0.994 214 E CA 1.523 57.907 56.400 -0.027 0.000 0.801 214 E CB 0.029 29.720 29.700 -0.014 0.000 0.743 214 E HN 0.324 nan 8.360 nan 0.000 0.453 215 K N -0.082 120.284 120.400 -0.056 0.000 2.057 215 K HA -0.124 4.232 4.320 0.061 0.000 0.207 215 K C 2.070 178.638 176.600 -0.053 0.000 1.049 215 K CA 1.318 57.575 56.287 -0.049 0.000 0.931 215 K CB -0.036 32.435 32.500 -0.049 0.000 0.714 215 K HN 0.114 nan 8.250 nan 0.000 0.440 216 V N 0.134 120.005 119.914 -0.071 0.000 2.599 216 V HA -0.103 4.054 4.120 0.061 0.000 0.245 216 V C 1.968 178.023 176.094 -0.065 0.000 1.046 216 V CA 1.610 63.868 62.300 -0.070 0.000 1.065 216 V CB 0.184 31.957 31.823 -0.084 0.000 0.703 216 V HN 0.426 nan 8.190 nan 0.000 0.464 217 Q N -1.115 118.640 119.800 -0.075 0.000 2.349 217 Q HA 0.232 4.609 4.340 0.061 0.000 0.209 217 Q C 1.600 177.588 176.000 -0.019 0.000 0.920 217 Q CA 1.151 56.921 55.803 -0.054 0.000 0.901 217 Q CB 0.908 29.595 28.738 -0.086 0.000 1.021 217 Q HN 0.707 nan 8.270 nan 0.000 0.519 218 G N 1.223 110.013 108.800 -0.015 0.000 2.278 218 G HA2 -0.220 3.777 3.960 0.061 0.000 0.210 218 G HA3 -0.220 3.777 3.960 0.061 0.000 0.210 218 G C -0.175 174.739 174.900 0.023 0.000 1.000 218 G CA 0.082 45.182 45.100 0.000 0.000 0.635 218 G HN 0.512 nan 8.290 nan 0.000 0.495 219 N N 0.422 119.162 118.700 0.067 0.000 2.335 219 N HA 0.676 5.453 4.740 0.061 0.000 0.304 219 N C -0.640 174.975 175.510 0.176 0.000 1.135 219 N CA 0.245 53.355 53.050 0.101 0.000 0.817 219 N CB 1.948 40.510 38.487 0.125 0.000 1.294 219 N HN 0.388 nan 8.380 nan 0.000 0.497 220 S N 0.414 116.149 115.700 0.060 0.000 2.608 220 S HA 0.252 4.759 4.470 0.061 0.000 0.291 220 S C -0.412 174.018 174.600 -0.283 0.000 1.146 220 S CA -0.764 57.416 58.200 -0.033 0.000 1.043 220 S CB 0.369 63.536 63.200 -0.055 0.000 1.037 220 S HN 0.642 nan 8.310 nan 0.000 0.520 221 N N 2.407 120.722 118.700 -0.642 0.000 2.415 221 N HA 0.123 4.900 4.740 0.061 0.000 0.250 221 N C 1.336 176.721 175.510 -0.209 0.000 1.127 221 N CA -0.524 52.173 53.050 -0.588 0.000 0.945 221 N CB 0.540 38.488 38.487 -0.899 0.000 1.196 221 N HN 0.801 nan 8.380 nan 0.000 0.499 222 R N 2.990 123.384 120.500 -0.176 0.000 2.193 222 R HA -0.087 4.290 4.340 0.061 0.000 0.229 222 R C 0.751 176.856 176.300 -0.326 0.000 1.110 222 R CA 1.299 57.230 56.100 -0.281 0.000 0.988 222 R CB -0.485 29.591 30.300 -0.373 0.000 0.871 222 R HN 0.396 nan 8.270 nan 0.000 0.458 223 F N 0.713 120.661 119.950 -0.003 0.000 2.365 223 F HA -0.042 4.522 4.527 0.063 0.000 0.300 223 F C 2.180 177.981 175.800 0.002 0.000 1.090 223 F CA 0.666 58.680 58.000 0.023 0.000 1.408 223 F CB 0.022 39.064 39.000 0.071 0.000 1.060 223 F HN -0.162 nan 8.300 nan 0.000 0.534 224 V N -0.281 119.683 119.914 0.083 0.000 2.300 224 V HA -0.165 3.992 4.120 0.061 0.000 0.241 224 V C 2.437 178.512 176.094 -0.031 0.000 1.034 224 V CA 1.549 63.856 62.300 0.012 0.000 1.021 224 V CB -0.454 31.339 31.823 -0.050 0.000 0.662 224 V HN 0.091 nan 8.190 nan 0.000 0.458 225 R N 0.800 121.256 120.500 -0.072 0.000 2.096 225 R HA -0.155 4.221 4.340 0.061 0.000 0.235 225 R C 2.050 178.312 176.300 -0.063 0.000 1.127 225 R CA 1.686 57.740 56.100 -0.076 0.000 0.968 225 R CB -0.571 29.675 30.300 -0.091 0.000 0.861 225 R HN 0.605 nan 8.270 nan 0.000 0.440 226 E N -0.141 120.015 120.200 -0.073 0.000 2.209 226 E HA -0.204 4.182 4.350 0.061 0.000 0.196 226 E C 1.106 177.690 176.600 -0.026 0.000 0.993 226 E CA 1.263 57.627 56.400 -0.060 0.000 0.819 226 E CB 0.063 29.713 29.700 -0.083 0.000 0.745 226 E HN 0.564 nan 8.360 nan 0.000 0.477 227 Q N -0.830 118.965 119.800 -0.009 0.000 2.198 227 Q HA 0.167 4.543 4.340 0.061 0.000 0.209 227 Q C -0.340 175.659 176.000 -0.001 0.000 0.848 227 Q CA -0.252 55.555 55.803 0.007 0.000 0.974 227 Q CB 0.966 29.724 28.738 0.032 0.000 1.115 227 Q HN 0.098 nan 8.270 nan 0.000 0.494 228 c N 2.628 121.218 118.600 -0.016 0.000 2.411 228 c HA 0.475 5.082 4.570 0.061 0.000 0.330 228 c C -2.192 171.885 174.090 -0.021 0.000 1.224 228 c CA -1.781 54.535 56.329 -0.022 0.000 1.770 228 c CB 1.232 43.718 42.510 -0.040 0.000 2.297 228 c HN 0.266 nan 8.230 nan 0.000 0.507 229 P HA 0.153 nan 4.420 nan 0.000 0.267 229 P C -0.722 176.565 177.300 -0.021 0.000 1.209 229 P CA 0.706 63.798 63.100 -0.014 0.000 0.763 229 P CB 0.399 32.095 31.700 -0.007 0.000 0.816 230 N N 0.000 118.687 118.700 -0.022 0.000 1.763 230 N HA 0.000 4.777 4.740 0.061 0.000 0.220 230 N CA 0.000 53.034 53.050 -0.026 0.000 0.885 230 N CB 0.000 38.466 38.487 -0.035 0.000 1.341 230 N HN 0.000 nan 8.380 nan 0.000 0.667