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 1jg4_1_A DATA FIRST_RESID 14 DATA SEQUENCE EKELYEKWMR TVEMLKAEGI IRSKEVERAF LKYPRYLSVE DKYKKYAHID DATA SEQUENCE EPLPIPAGQT VSAPHMVAIM LEIANLKPGM NILEVGTGSG WNAALISEIV DATA SEQUENCE KTDVYTIERI PELVEFAKRN LERAGVKNVH VILGDGSKGF PPKAPYDVII DATA SEQUENCE VTAGAPKIPE PLIEQLKIGG KLIIPVGSYH LWQELLEVRK TKDGIKIKNH DATA SEQUENCE GGVAFVPLIG EYGWK 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 14 E HA 0.000 nan 4.350 nan 0.000 0.291 14 E C 0.000 176.544 176.600 -0.094 0.000 1.382 14 E CA 0.000 56.264 56.400 -0.227 0.000 0.976 14 E CB 0.000 29.618 29.700 -0.137 0.000 0.812 15 K N 1.663 122.046 120.400 -0.028 0.000 2.057 15 K HA -0.043 4.277 4.320 0.000 0.000 0.207 15 K C 2.042 178.679 176.600 0.062 0.000 1.049 15 K CA 2.094 58.409 56.287 0.047 0.000 0.931 15 K CB -0.086 32.429 32.500 0.025 0.000 0.714 15 K HN 0.333 nan 8.250 nan 0.000 0.440 16 E N -0.157 120.037 120.200 -0.010 0.000 2.072 16 E HA -0.131 4.219 4.350 0.000 0.000 0.191 16 E C 1.889 178.468 176.600 -0.035 0.000 0.985 16 E CA 0.995 57.380 56.400 -0.026 0.000 0.801 16 E CB -0.045 29.619 29.700 -0.060 0.000 0.750 16 E HN 0.294 nan 8.360 nan 0.000 0.452 17 L N -0.022 121.144 121.223 -0.094 0.000 2.083 17 L HA -0.185 4.155 4.340 0.000 0.000 0.209 17 L C 2.482 179.452 176.870 0.166 0.000 1.083 17 L CA 1.122 55.895 54.840 -0.113 0.000 0.752 17 L CB -0.492 41.255 42.059 -0.520 0.000 0.899 17 L HN 0.275 nan 8.230 nan 0.000 0.433 18 Y N 1.041 121.418 120.300 0.128 0.000 2.293 18 Y HA -0.199 4.351 4.550 0.000 0.000 0.291 18 Y C 2.445 178.499 175.900 0.256 0.000 1.137 18 Y CA 1.321 59.616 58.100 0.325 0.000 1.202 18 Y CB -0.082 38.534 38.460 0.259 0.000 0.990 18 Y HN 0.208 nan 8.280 nan 0.000 0.537 19 E N -0.088 120.192 120.200 0.133 0.000 2.077 19 E HA -0.222 4.128 4.350 0.000 0.000 0.193 19 E C 2.058 178.651 176.600 -0.013 0.000 0.989 19 E CA 1.482 57.898 56.400 0.028 0.000 0.800 19 E CB -0.110 29.612 29.700 0.037 0.000 0.746 19 E HN 0.466 nan 8.360 nan 0.000 0.452 20 K N 0.323 120.721 120.400 -0.002 0.000 2.097 20 K HA -0.147 4.173 4.320 0.000 0.000 0.205 20 K C 1.959 178.631 176.600 0.119 0.000 1.050 20 K CA 1.040 57.305 56.287 -0.038 0.000 0.938 20 K CB -0.228 32.081 32.500 -0.318 0.000 0.718 20 K HN 0.350 nan 8.250 nan 0.000 0.442 21 W N 1.655 122.946 121.300 -0.015 0.000 2.358 21 W HA -0.174 4.486 4.660 0.000 0.000 0.303 21 W C 1.679 178.156 176.519 -0.070 0.000 1.208 21 W CA 1.154 58.513 57.345 0.023 0.000 1.274 21 W CB -0.036 29.451 29.460 0.045 0.000 1.138 21 W HN 0.054 nan 8.180 nan 0.000 0.515 22 M N 0.415 119.877 119.600 -0.230 0.000 2.159 22 M HA -0.228 4.252 4.480 0.000 0.000 0.263 22 M C 2.103 178.273 176.300 -0.216 0.000 1.063 22 M CA 1.463 56.584 55.300 -0.298 0.000 1.110 22 M CB -0.632 31.816 32.600 -0.253 0.000 1.374 22 M HN -0.179 nan 8.290 nan 0.000 0.411 23 R N -0.238 120.181 120.500 -0.134 0.000 2.092 23 R HA -0.042 4.298 4.340 0.000 0.000 0.231 23 R C 2.128 178.357 176.300 -0.118 0.000 1.119 23 R CA 1.538 57.586 56.100 -0.087 0.000 0.970 23 R CB -1.408 28.876 30.300 -0.025 0.000 0.864 23 R HN 0.381 nan 8.270 nan 0.000 0.440 24 T N 1.293 115.748 114.554 -0.166 0.000 2.746 24 T HA -0.075 4.275 4.350 0.000 0.000 0.267 24 T C 2.095 176.606 174.700 -0.316 0.000 1.039 24 T CA 1.402 63.372 62.100 -0.217 0.000 1.142 24 T CB -0.197 68.493 68.868 -0.298 0.000 0.866 24 T HN -0.026 nan 8.240 nan 0.000 0.444 25 V N 1.593 121.228 119.914 -0.465 0.000 2.343 25 V HA -0.168 3.952 4.120 0.000 0.000 0.247 25 V C 2.470 178.431 176.094 -0.221 0.000 1.051 25 V CA 1.645 63.728 62.300 -0.361 0.000 1.036 25 V CB -0.628 30.994 31.823 -0.335 0.000 0.654 25 V HN 0.554 nan 8.190 nan 0.000 0.451 26 E N -0.384 119.710 120.200 -0.176 0.000 2.077 26 E HA -0.280 4.070 4.350 0.000 0.000 0.193 26 E C 2.154 178.694 176.600 -0.100 0.000 0.989 26 E CA 1.667 57.998 56.400 -0.115 0.000 0.800 26 E CB -0.232 29.415 29.700 -0.088 0.000 0.746 26 E HN 0.564 nan 8.360 nan 0.000 0.452 27 M N 0.710 120.249 119.600 -0.102 0.000 2.086 27 M HA -0.172 4.308 4.480 0.000 0.000 0.261 27 M C 2.082 178.333 176.300 -0.082 0.000 1.067 27 M CA 1.425 56.679 55.300 -0.076 0.000 1.116 27 M CB 0.035 32.599 32.600 -0.061 0.000 1.348 27 M HN 0.101 nan 8.290 nan 0.000 0.407 28 L N -0.042 121.114 121.223 -0.111 0.000 2.131 28 L HA -0.238 4.102 4.340 0.000 0.000 0.210 28 L C 2.350 179.151 176.870 -0.115 0.000 1.092 28 L CA 1.343 56.115 54.840 -0.113 0.000 0.759 28 L CB -0.612 41.342 42.059 -0.174 0.000 0.903 28 L HN 0.310 nan 8.230 nan 0.000 0.435 29 K N 0.048 120.375 120.400 -0.122 0.000 2.025 29 K HA -0.089 4.231 4.320 0.000 0.000 0.207 29 K C 2.263 178.822 176.600 -0.069 0.000 1.049 29 K CA 1.272 57.499 56.287 -0.099 0.000 0.933 29 K CB -0.257 32.187 32.500 -0.093 0.000 0.714 29 K HN 0.248 nan 8.250 nan 0.000 0.438 30 A N 1.683 124.465 122.820 -0.062 0.000 1.972 30 A HA -0.188 4.132 4.320 0.000 0.000 0.219 30 A C 1.653 179.213 177.584 -0.041 0.000 1.169 30 A CA 1.441 53.451 52.037 -0.046 0.000 0.635 30 A CB -0.317 18.657 19.000 -0.042 0.000 0.810 30 A HN 0.310 nan 8.150 nan 0.000 0.446 31 E N -1.519 118.653 120.200 -0.047 0.000 2.481 31 E HA 0.221 4.571 4.350 0.000 0.000 0.195 31 E C 1.143 177.724 176.600 -0.033 0.000 1.047 31 E CA 0.263 56.639 56.400 -0.039 0.000 0.867 31 E CB -0.141 29.533 29.700 -0.044 0.000 0.858 31 E HN 0.743 nan 8.360 nan 0.000 0.513 32 G N 1.222 109.998 108.800 -0.039 0.000 2.143 32 G HA2 -0.254 3.706 3.960 0.000 0.000 0.248 32 G HA3 -0.254 3.706 3.960 0.000 0.000 0.248 32 G C 0.820 175.700 174.900 -0.032 0.000 0.991 32 G CA 0.293 45.373 45.100 -0.032 0.000 0.689 32 G HN 0.208 nan 8.290 nan 0.000 0.522 33 I N 0.082 120.626 120.570 -0.044 0.000 2.339 33 I HA 0.218 4.388 4.170 0.000 0.000 0.245 33 I C 1.790 177.854 176.117 -0.089 0.000 1.096 33 I CA 0.784 62.060 61.300 -0.039 0.000 1.408 33 I CB -0.535 37.455 38.000 -0.018 0.000 1.092 33 I HN 0.208 nan 8.210 nan 0.000 0.423 34 I N 1.390 121.875 120.570 -0.142 0.000 2.304 34 I HA 0.110 4.280 4.170 0.000 0.000 0.291 34 I C 1.209 177.255 176.117 -0.118 0.000 1.018 34 I CA 0.022 61.207 61.300 -0.192 0.000 1.260 34 I CB 1.332 39.152 38.000 -0.299 0.000 1.390 34 I HN 0.042 nan 8.210 nan 0.000 0.475 35 R N 3.884 124.331 120.500 -0.089 0.000 2.469 35 R HA 0.156 4.496 4.340 0.000 0.000 0.250 35 R C 0.055 176.327 176.300 -0.046 0.000 0.909 35 R CA 0.136 56.202 56.100 -0.056 0.000 1.050 35 R CB 0.475 30.753 30.300 -0.037 0.000 1.256 35 R HN 0.676 nan 8.270 nan 0.000 0.550 36 S N -0.519 115.151 115.700 -0.051 0.000 2.537 36 S HA 0.254 4.724 4.470 0.000 0.000 0.301 36 S C 0.624 175.205 174.600 -0.031 0.000 1.092 36 S CA -0.767 57.414 58.200 -0.032 0.000 1.048 36 S CB 2.013 65.200 63.200 -0.022 0.000 1.053 36 S HN 0.309 nan 8.310 nan 0.000 0.501 37 K N 0.899 121.290 120.400 -0.016 0.000 2.211 37 K HA -0.082 4.238 4.320 0.000 0.000 0.203 37 K C 0.962 177.566 176.600 0.007 0.000 1.050 37 K CA 1.404 57.687 56.287 -0.006 0.000 0.945 37 K CB -0.300 32.200 32.500 0.000 0.000 0.732 37 K HN 0.534 nan 8.250 nan 0.000 0.451 38 E N 1.350 121.556 120.200 0.009 0.000 2.051 38 E HA -0.121 4.229 4.350 0.000 0.000 0.192 38 E C 2.080 178.706 176.600 0.044 0.000 0.991 38 E CA 1.324 57.739 56.400 0.025 0.000 0.799 38 E CB -0.336 29.376 29.700 0.019 0.000 0.748 38 E HN 0.124 nan 8.360 nan 0.000 0.449 39 V N 0.888 120.815 119.914 0.021 0.000 2.427 39 V HA -0.221 3.899 4.120 0.000 0.000 0.248 39 V C 2.338 178.458 176.094 0.044 0.000 1.051 39 V CA 1.895 64.215 62.300 0.034 0.000 1.048 39 V CB -0.406 31.379 31.823 -0.063 0.000 0.666 39 V HN 0.307 nan 8.190 nan 0.000 0.456 40 E N 0.414 120.601 120.200 -0.021 0.000 2.051 40 E HA -0.255 4.095 4.350 0.000 0.000 0.192 40 E C 2.464 179.134 176.600 0.118 0.000 0.991 40 E CA 1.440 57.837 56.400 -0.005 0.000 0.799 40 E CB -0.059 29.622 29.700 -0.032 0.000 0.748 40 E HN 0.517 nan 8.360 nan 0.000 0.449 41 R N 0.028 120.585 120.500 0.095 0.000 2.081 41 R HA -0.120 4.220 4.340 0.000 0.000 0.235 41 R C 2.454 178.841 176.300 0.146 0.000 1.131 41 R CA 1.146 57.309 56.100 0.104 0.000 0.960 41 R CB -0.339 29.997 30.300 0.060 0.000 0.856 41 R HN 0.192 nan 8.270 nan 0.000 0.436 42 A N 0.769 123.696 122.820 0.179 0.000 1.877 42 A HA -0.169 4.151 4.320 0.000 0.000 0.216 42 A C 1.903 179.682 177.584 0.326 0.000 1.186 42 A CA 1.215 53.377 52.037 0.208 0.000 0.620 42 A CB -0.635 18.488 19.000 0.205 0.000 0.822 42 A HN 0.191 nan 8.150 nan 0.000 0.443 43 F N 0.081 120.153 119.950 0.204 0.000 2.126 43 F HA -0.135 4.392 4.527 0.000 0.000 0.299 43 F C 2.135 178.292 175.800 0.594 0.000 1.096 43 F CA 1.398 59.657 58.000 0.432 0.000 1.255 43 F CB -0.479 38.718 39.000 0.328 0.000 0.997 43 F HN 0.094 nan 8.300 nan 0.000 0.479 44 L N -0.521 121.030 121.223 0.547 0.000 2.141 44 L HA -0.198 4.142 4.340 0.000 0.000 0.209 44 L C 2.401 179.498 176.870 0.379 0.000 1.094 44 L CA 1.265 56.408 54.840 0.505 0.000 0.763 44 L CB -0.542 41.711 42.059 0.323 0.000 0.908 44 L HN 0.086 nan 8.230 nan 0.000 0.437 45 K N -0.255 120.218 120.400 0.122 0.000 2.116 45 K HA -0.114 4.206 4.320 0.000 0.000 0.203 45 K C -0.242 176.111 176.600 -0.411 0.000 1.052 45 K CA 0.927 57.076 56.287 -0.229 0.000 0.952 45 K CB 0.264 32.479 32.500 -0.475 0.000 0.729 45 K HN 0.106 nan 8.250 nan 0.000 0.446 46 Y N 1.857 122.220 120.300 0.105 0.000 2.863 46 Y HA 0.328 4.878 4.550 0.000 0.000 0.348 46 Y C -2.431 173.429 175.900 -0.066 0.000 1.028 46 Y CA -3.522 54.580 58.100 0.002 0.000 1.213 46 Y CB 0.850 39.327 38.460 0.028 0.000 1.120 46 Y HN 0.072 nan 8.280 nan 0.000 0.598 47 P HA 0.048 nan 4.420 nan 0.000 0.269 47 P C 0.805 177.279 177.300 -1.377 0.000 1.209 47 P CA -0.122 62.167 63.100 -1.352 0.000 0.776 47 P CB 1.355 32.194 31.700 -1.435 0.000 0.876 48 R N 2.394 121.729 120.500 -1.942 0.000 2.152 48 R HA -0.185 4.155 4.340 0.000 0.000 0.232 48 R C 2.091 177.806 176.300 -0.975 0.000 1.117 48 R CA 1.477 56.506 56.100 -1.785 0.000 0.981 48 R CB -0.790 28.445 30.300 -1.775 0.000 0.870 48 R HN 0.559 nan 8.270 nan 0.000 0.451 49 Y N -0.973 118.946 120.300 -0.635 0.000 2.403 49 Y HA -0.089 4.461 4.550 0.000 0.000 0.291 49 Y C 1.375 177.122 175.900 -0.254 0.000 1.143 49 Y CA 0.607 58.514 58.100 -0.323 0.000 1.257 49 Y CB -0.655 37.690 38.460 -0.192 0.000 0.984 49 Y HN -0.001 nan 8.280 nan 0.000 0.550 50 L N 0.635 121.606 121.223 -0.420 0.000 2.465 50 L HA -0.067 4.273 4.340 0.000 0.000 0.224 50 L C 2.084 178.835 176.870 -0.199 0.000 1.145 50 L CA 1.252 55.963 54.840 -0.215 0.000 0.834 50 L CB -0.476 41.417 42.059 -0.277 0.000 0.944 50 L HN 0.497 nan 8.230 nan 0.000 0.451 51 S N -1.559 113.977 115.700 -0.273 0.000 2.539 51 S HA 0.181 4.651 4.470 0.000 0.000 0.221 51 S C 0.407 174.983 174.600 -0.040 0.000 0.987 51 S CA -0.284 57.790 58.200 -0.210 0.000 0.929 51 S CB -0.096 62.974 63.200 -0.217 0.000 0.832 51 S HN 0.112 nan 8.310 nan 0.000 0.492 52 V N -0.954 118.974 119.914 0.023 0.000 2.994 52 V HA 0.628 4.748 4.120 0.000 0.000 0.318 52 V C -0.470 175.781 176.094 0.262 0.000 1.085 52 V CA -1.367 61.061 62.300 0.214 0.000 0.998 52 V CB 1.207 33.124 31.823 0.156 0.000 1.063 52 V HN 0.248 nan 8.190 nan 0.000 0.447 53 E N 1.222 121.632 120.200 0.350 0.000 2.398 53 E HA 0.055 4.405 4.350 0.000 0.000 0.263 53 E C 0.309 176.963 176.600 0.090 0.000 1.046 53 E CA 0.109 56.640 56.400 0.219 0.000 0.908 53 E CB 0.508 30.302 29.700 0.157 0.000 0.963 53 E HN 0.734 nan 8.360 nan 0.000 0.431 54 D N 2.669 123.080 120.400 0.019 0.000 2.170 54 D HA -0.259 4.381 4.640 0.000 0.000 0.193 54 D C 1.593 177.829 176.300 -0.108 0.000 1.004 54 D CA 1.803 55.780 54.000 -0.038 0.000 0.860 54 D CB -0.097 40.674 40.800 -0.049 0.000 0.931 54 D HN 0.521 nan 8.370 nan 0.000 0.448 55 K N -0.201 120.069 120.400 -0.216 0.000 2.442 55 K HA -0.132 4.188 4.320 0.000 0.000 0.198 55 K C 1.066 177.445 176.600 -0.369 0.000 1.042 55 K CA 0.980 57.060 56.287 -0.345 0.000 0.958 55 K CB -0.149 32.061 32.500 -0.482 0.000 0.766 55 K HN 0.225 nan 8.250 nan 0.000 0.474 56 Y N 1.182 121.482 120.300 0.001 0.000 2.445 56 Y HA 0.276 4.826 4.550 -0.000 0.000 0.247 56 Y C 1.337 177.238 175.900 0.001 0.000 1.129 56 Y CA -0.716 57.415 58.100 0.051 0.000 1.251 56 Y CB 0.514 39.035 38.460 0.102 0.000 1.176 56 Y HN -0.071 nan 8.280 nan 0.000 0.522 57 K N 1.130 121.577 120.400 0.078 0.000 2.152 57 K HA -0.214 4.106 4.320 0.000 0.000 0.206 57 K C 1.846 178.455 176.600 0.014 0.000 1.048 57 K CA 1.764 58.080 56.287 0.048 0.000 0.933 57 K CB -0.128 32.362 32.500 -0.017 0.000 0.721 57 K HN 0.424 nan 8.250 nan 0.000 0.447 58 K N -0.278 120.043 120.400 -0.131 0.000 2.442 58 K HA -0.135 4.185 4.320 0.000 0.000 0.198 58 K C 0.643 177.224 176.600 -0.032 0.000 1.042 58 K CA 1.276 57.452 56.287 -0.185 0.000 0.958 58 K CB 0.004 32.254 32.500 -0.416 0.000 0.766 58 K HN 0.154 nan 8.250 nan 0.000 0.474 59 Y N -0.077 120.335 120.300 0.188 0.000 2.481 59 Y HA 0.420 4.970 4.550 -0.000 0.000 0.247 59 Y C 2.166 178.096 175.900 0.049 0.000 1.151 59 Y CA -0.654 57.502 58.100 0.094 0.000 1.238 59 Y CB 0.227 38.726 38.460 0.064 0.000 1.179 59 Y HN 0.114 nan 8.280 nan 0.000 0.524 60 A N 0.633 123.613 122.820 0.267 0.000 2.032 60 A HA -0.238 4.082 4.320 0.000 0.000 0.221 60 A C 1.959 179.715 177.584 0.287 0.000 1.165 60 A CA 2.222 54.356 52.037 0.163 0.000 0.645 60 A CB -0.929 18.120 19.000 0.082 0.000 0.807 60 A HN 0.658 nan 8.150 nan 0.000 0.453 61 H N -1.232 118.028 119.070 0.318 0.000 2.548 61 H HA 0.252 4.808 4.556 0.000 0.000 0.268 61 H C 0.528 176.015 175.328 0.266 0.000 0.975 61 H CA -0.035 56.262 56.048 0.416 0.000 1.195 61 H CB -0.694 29.266 29.762 0.331 0.000 1.397 61 H HN 0.422 nan 8.280 nan 0.000 0.572 62 I N 2.664 123.014 120.570 -0.367 0.000 2.529 62 I HA -0.070 4.100 4.170 0.000 0.000 0.284 62 I C 0.424 176.534 176.117 -0.011 0.000 1.082 62 I CA -0.141 61.018 61.300 -0.235 0.000 1.406 62 I CB 0.713 38.579 38.000 -0.224 0.000 1.405 62 I HN -0.028 nan 8.210 nan 0.000 0.548 63 D N 7.714 128.131 120.400 0.029 0.000 2.545 63 D HA 0.080 4.720 4.640 0.000 0.000 0.227 63 D C -0.325 176.037 176.300 0.102 0.000 1.150 63 D CA 0.147 54.218 54.000 0.118 0.000 1.046 63 D CB -0.024 40.847 40.800 0.119 0.000 1.098 63 D HN 0.659 nan 8.370 nan 0.000 0.502 64 E N 1.046 121.288 120.200 0.071 0.000 2.392 64 E HA 0.520 4.870 4.350 0.000 0.000 0.279 64 E C -3.071 173.525 176.600 -0.006 0.000 0.964 64 E CA -1.866 54.547 56.400 0.021 0.000 0.777 64 E CB 2.114 31.785 29.700 -0.049 0.000 1.249 64 E HN -0.074 nan 8.360 nan 0.000 0.449 65 P HA 0.243 nan 4.420 nan 0.000 0.274 65 P C -0.643 176.588 177.300 -0.115 0.000 1.237 65 P CA -0.371 62.685 63.100 -0.073 0.000 0.793 65 P CB 1.042 32.679 31.700 -0.105 0.000 0.977 66 L N 1.306 122.443 121.223 -0.143 0.000 2.371 66 L HA 0.497 4.837 4.340 0.000 0.000 0.262 66 L C -2.536 174.152 176.870 -0.304 0.000 1.006 66 L CA -2.731 51.958 54.840 -0.253 0.000 0.818 66 L CB 2.573 44.494 42.059 -0.229 0.000 1.354 66 L HN 0.145 nan 8.230 nan 0.000 0.415 67 P HA 0.339 nan 4.420 nan 0.000 0.275 67 P C -1.137 175.991 177.300 -0.287 0.000 1.228 67 P CA -0.129 62.741 63.100 -0.382 0.000 0.786 67 P CB 0.699 32.150 31.700 -0.415 0.000 0.927 68 I N -1.785 118.691 120.570 -0.157 0.000 3.264 68 I HA 0.713 4.883 4.170 0.000 0.000 0.315 68 I C -2.857 173.123 176.117 -0.228 0.000 1.154 68 I CA -3.485 57.708 61.300 -0.178 0.000 0.962 68 I CB 1.680 39.620 38.000 -0.101 0.000 1.265 68 I HN 0.044 nan 8.210 nan 0.000 0.463 69 P HA 0.127 nan 4.420 nan 0.000 0.270 69 P C 0.063 177.265 177.300 -0.163 0.000 1.227 69 P CA 0.930 63.853 63.100 -0.294 0.000 0.788 69 P CB 0.447 31.884 31.700 -0.439 0.000 0.926 70 A N 1.230 123.990 122.820 -0.100 0.000 2.826 70 A HA -0.035 4.285 4.320 0.000 0.000 0.274 70 A C 1.409 178.972 177.584 -0.035 0.000 1.443 70 A CA 1.446 53.452 52.037 -0.053 0.000 0.833 70 A CB -2.452 16.524 19.000 -0.041 0.000 1.023 70 A HN 1.142 nan 8.150 nan 0.000 0.600 71 G N -2.970 105.806 108.800 -0.039 0.000 2.155 71 G HA2 -0.239 3.721 3.960 0.000 0.000 0.257 71 G HA3 -0.239 3.721 3.960 0.000 0.000 0.257 71 G C 0.092 174.983 174.900 -0.015 0.000 0.983 71 G CA 1.270 46.357 45.100 -0.022 0.000 0.676 71 G HN 1.307 nan 8.290 nan 0.000 0.528 72 Q N -0.249 119.532 119.800 -0.032 0.000 2.364 72 Q HA 0.814 5.154 4.340 0.000 0.000 0.204 72 Q C 0.639 176.616 176.000 -0.037 0.000 1.002 72 Q CA 0.358 56.149 55.803 -0.020 0.000 1.012 72 Q CB 1.078 29.809 28.738 -0.012 0.000 1.188 72 Q HN 0.891 nan 8.270 nan 0.000 0.522 73 T N -3.901 110.640 114.554 -0.023 0.000 2.821 73 T HA 0.529 4.879 4.350 0.000 0.000 0.306 73 T C -1.024 173.675 174.700 -0.001 0.000 1.313 73 T CA -0.837 61.236 62.100 -0.045 0.000 1.012 73 T CB 1.154 69.981 68.868 -0.069 0.000 1.298 73 T HN 0.319 nan 8.240 nan 0.000 0.502 74 V N 1.867 121.777 119.914 -0.007 0.000 2.439 74 V HA 0.591 4.711 4.120 0.000 0.000 0.282 74 V C 0.370 176.489 176.094 0.042 0.000 1.039 74 V CA -0.228 62.107 62.300 0.058 0.000 0.913 74 V CB 1.214 33.062 31.823 0.041 0.000 0.983 74 V HN 1.167 nan 8.190 nan 0.000 0.460 75 S N 5.034 120.796 115.700 0.104 0.000 2.576 75 S HA 0.478 4.948 4.470 0.000 0.000 0.272 75 S C 0.413 175.072 174.600 0.097 0.000 1.352 75 S CA 0.064 58.290 58.200 0.043 0.000 1.021 75 S CB 0.949 64.190 63.200 0.068 0.000 0.887 75 S HN 1.370 nan 8.310 nan 0.000 0.542 76 A N 2.657 125.476 122.820 -0.003 0.000 2.462 76 A HA 0.343 4.663 4.320 0.000 0.000 0.243 76 A C -1.395 176.299 177.584 0.185 0.000 1.076 76 A CA -1.213 50.862 52.037 0.065 0.000 0.773 76 A CB -0.464 18.550 19.000 0.023 0.000 1.010 76 A HN 0.548 nan 8.150 nan 0.000 0.493 77 P HA -0.267 nan 4.420 nan 0.000 0.216 77 P C 1.295 178.872 177.300 0.461 0.000 1.154 77 P CA 2.093 65.567 63.100 0.623 0.000 0.865 77 P CB -0.188 31.884 31.700 0.620 0.000 0.789 78 H N -1.462 117.753 119.070 0.242 0.000 2.421 78 H HA -0.046 4.510 4.556 0.000 0.000 0.298 78 H C 1.840 177.250 175.328 0.138 0.000 1.087 78 H CA 1.460 57.590 56.048 0.137 0.000 1.330 78 H CB -1.042 28.761 29.762 0.067 0.000 1.388 78 H HN 0.072 nan 8.280 nan 0.000 0.526 79 M N 1.417 120.689 119.600 -0.546 0.000 2.132 79 M HA -0.041 4.439 4.480 0.000 0.000 0.263 79 M C 2.203 178.508 176.300 0.008 0.000 1.065 79 M CA 0.958 56.088 55.300 -0.283 0.000 1.122 79 M CB -0.566 31.834 32.600 -0.333 0.000 1.365 79 M HN 0.106 nan 8.290 nan 0.000 0.411 80 V N 0.423 120.395 119.914 0.098 0.000 2.343 80 V HA -0.229 3.891 4.120 0.000 0.000 0.247 80 V C 2.564 178.757 176.094 0.165 0.000 1.051 80 V CA 1.767 64.141 62.300 0.124 0.000 1.036 80 V CB -1.667 30.192 31.823 0.061 0.000 0.654 80 V HN 0.616 nan 8.190 nan 0.000 0.451 81 A N -0.047 122.923 122.820 0.249 0.000 1.877 81 A HA -0.178 4.142 4.320 0.000 0.000 0.216 81 A C 2.188 179.775 177.584 0.005 0.000 1.186 81 A CA 1.924 53.995 52.037 0.056 0.000 0.620 81 A CB -0.556 18.346 19.000 -0.163 0.000 0.822 81 A HN 0.488 nan 8.150 nan 0.000 0.443 82 I N -0.792 119.794 120.570 0.026 0.000 2.163 82 I HA -0.339 3.831 4.170 0.000 0.000 0.243 82 I C 2.733 178.832 176.117 -0.030 0.000 1.085 82 I CA 1.827 63.131 61.300 0.006 0.000 1.347 82 I CB -0.305 37.721 38.000 0.044 0.000 1.044 82 I HN 0.361 nan 8.210 nan 0.000 0.408 83 M N -0.195 119.400 119.600 -0.009 0.000 2.175 83 M HA -0.179 4.301 4.480 0.000 0.000 0.264 83 M C 2.269 178.545 176.300 -0.041 0.000 1.063 83 M CA 1.660 56.938 55.300 -0.037 0.000 1.119 83 M CB -0.237 32.360 32.600 -0.005 0.000 1.377 83 M HN 0.228 nan 8.290 nan 0.000 0.415 84 L N -0.389 120.826 121.223 -0.014 0.000 2.093 84 L HA -0.166 4.174 4.340 0.000 0.000 0.208 84 L C 2.540 179.396 176.870 -0.023 0.000 1.085 84 L CA 0.872 55.705 54.840 -0.012 0.000 0.755 84 L CB -0.647 41.428 42.059 0.027 0.000 0.904 84 L HN 0.276 nan 8.230 nan 0.000 0.435 85 E N 0.362 120.542 120.200 -0.033 0.000 2.106 85 E HA -0.171 4.179 4.350 0.000 0.000 0.192 85 E C 2.275 178.851 176.600 -0.039 0.000 0.984 85 E CA 1.180 57.559 56.400 -0.036 0.000 0.806 85 E CB -0.125 29.550 29.700 -0.041 0.000 0.750 85 E HN 0.535 nan 8.360 nan 0.000 0.458 86 I N 1.158 121.686 120.570 -0.070 0.000 2.286 86 I HA -0.233 3.937 4.170 0.000 0.000 0.248 86 I C 2.438 178.525 176.117 -0.050 0.000 1.115 86 I CA 0.958 62.202 61.300 -0.093 0.000 1.392 86 I CB -0.321 37.547 38.000 -0.219 0.000 1.065 86 I HN -0.015 nan 8.210 nan 0.000 0.418 87 A N 0.462 123.256 122.820 -0.044 0.000 2.019 87 A HA -0.243 4.078 4.320 0.000 0.000 0.219 87 A C 1.245 178.825 177.584 -0.008 0.000 1.164 87 A CA 1.258 53.281 52.037 -0.024 0.000 0.644 87 A CB -0.618 18.367 19.000 -0.025 0.000 0.805 87 A HN 0.621 nan 8.150 nan 0.000 0.449 88 N N -1.079 117.616 118.700 -0.008 0.000 2.688 88 N HA -0.142 4.598 4.740 0.000 0.000 0.258 88 N C -0.604 174.910 175.510 0.006 0.000 1.016 88 N CA 0.540 53.590 53.050 0.001 0.000 0.747 88 N CB -1.901 36.590 38.487 0.006 0.000 0.895 88 N HN 0.496 nan 8.380 nan 0.000 0.543 89 L N 0.255 121.481 121.223 0.005 0.000 2.426 89 L HA 0.218 4.558 4.340 0.000 0.000 0.271 89 L C 0.953 177.831 176.870 0.014 0.000 1.169 89 L CA 0.190 55.036 54.840 0.011 0.000 0.836 89 L CB 0.512 42.576 42.059 0.008 0.000 1.112 89 L HN 0.124 nan 8.230 nan 0.000 0.465 90 K N 2.519 122.930 120.400 0.018 0.000 2.435 90 K HA 0.511 4.831 4.320 0.000 0.000 0.251 90 K C -2.568 174.045 176.600 0.021 0.000 0.954 90 K CA -2.225 54.073 56.287 0.018 0.000 0.820 90 K CB 1.695 34.206 32.500 0.018 0.000 1.292 90 K HN 0.110 nan 8.250 nan 0.000 0.436 91 P HA 0.006 nan 4.420 nan 0.000 0.265 91 P C 0.709 178.023 177.300 0.025 0.000 1.187 91 P CA 1.129 64.242 63.100 0.021 0.000 0.766 91 P CB 0.372 32.083 31.700 0.018 0.000 0.820 92 G N 1.580 110.398 108.800 0.029 0.000 2.225 92 G HA2 -0.290 3.670 3.960 0.000 0.000 0.254 92 G HA3 -0.290 3.670 3.960 0.000 0.000 0.254 92 G C 0.324 175.252 174.900 0.047 0.000 0.988 92 G CA -0.150 44.971 45.100 0.036 0.000 0.625 92 G HN 0.451 nan 8.290 nan 0.000 0.527 93 M N 0.538 120.167 119.600 0.048 0.000 2.250 93 M HA 0.226 4.707 4.480 0.000 0.000 0.325 93 M C 0.514 176.873 176.300 0.098 0.000 1.084 93 M CA 0.074 55.413 55.300 0.065 0.000 1.161 93 M CB 0.369 33.003 32.600 0.057 0.000 1.481 93 M HN 0.227 nan 8.290 nan 0.000 0.449 94 N N 3.019 121.802 118.700 0.139 0.000 2.485 94 N HA 0.358 5.098 4.740 0.000 0.000 0.243 94 N C -1.663 174.056 175.510 0.349 0.000 0.987 94 N CA -0.270 52.925 53.050 0.241 0.000 0.940 94 N CB 0.534 39.134 38.487 0.188 0.000 1.122 94 N HN 0.386 nan 8.380 nan 0.000 0.509 95 I N 2.904 123.653 120.570 0.300 0.000 2.493 95 I HA 0.425 4.595 4.170 0.000 0.000 0.298 95 I C -0.529 175.643 176.117 0.092 0.000 0.998 95 I CA -1.070 60.338 61.300 0.181 0.000 1.137 95 I CB 1.210 39.240 38.000 0.051 0.000 1.310 95 I HN 0.412 nan 8.210 nan 0.000 0.445 96 L N 5.627 126.721 121.223 -0.215 0.000 2.333 96 L HA 0.495 4.835 4.340 0.000 0.000 0.280 96 L C -0.261 176.468 176.870 -0.235 0.000 1.004 96 L CA -0.078 54.516 54.840 -0.409 0.000 0.820 96 L CB 1.464 42.861 42.059 -1.103 0.000 1.247 96 L HN 0.712 nan 8.230 nan 0.000 0.416 97 E N 4.056 124.161 120.200 -0.157 0.000 2.166 97 E HA 0.525 4.875 4.350 0.000 0.000 0.275 97 E C -1.684 174.848 176.600 -0.114 0.000 0.941 97 E CA -0.787 55.539 56.400 -0.124 0.000 0.784 97 E CB 1.784 31.422 29.700 -0.103 0.000 1.115 97 E HN 0.522 nan 8.360 nan 0.000 0.399 98 V N 3.878 123.733 119.914 -0.099 0.000 2.328 98 V HA 0.579 4.699 4.120 0.000 0.000 0.278 98 V C 0.375 176.437 176.094 -0.053 0.000 1.021 98 V CA 0.285 62.540 62.300 -0.075 0.000 0.838 98 V CB 0.935 32.716 31.823 -0.070 0.000 0.999 98 V HN 0.949 nan 8.190 nan 0.000 0.447 99 G N 3.428 112.207 108.800 -0.034 0.000 3.035 99 G HA2 -0.168 3.792 3.960 0.000 0.000 0.214 99 G HA3 -0.168 3.792 3.960 0.000 0.000 0.214 99 G C 0.315 175.215 174.900 0.001 0.000 1.063 99 G CA -0.107 44.987 45.100 -0.009 0.000 1.109 99 G HN 0.675 nan 8.290 nan 0.000 0.563 100 T N 0.196 114.747 114.554 -0.005 0.000 2.684 100 T HA 0.201 4.551 4.350 0.000 0.000 0.267 100 T C 2.730 177.456 174.700 0.043 0.000 1.036 100 T CA 2.464 64.563 62.100 -0.001 0.000 1.148 100 T CB -0.589 68.272 68.868 -0.012 0.000 0.863 100 T HN 2.352 nan 8.240 nan 0.000 0.436 101 G N 1.152 109.995 108.800 0.070 0.000 2.620 101 G HA2 -0.394 3.566 3.960 0.000 0.000 0.315 101 G HA3 -0.394 3.566 3.960 0.000 0.000 0.315 101 G C 1.381 176.406 174.900 0.208 0.000 1.179 101 G CA 1.739 46.911 45.100 0.120 0.000 0.971 101 G HN 1.009 nan 8.290 nan 0.000 0.544 102 S N 0.725 116.558 115.700 0.220 0.000 2.501 102 S HA 0.394 4.864 4.470 0.000 0.000 0.220 102 S C 2.394 176.995 174.600 0.002 0.000 0.997 102 S CA 1.461 59.791 58.200 0.217 0.000 0.919 102 S CB 0.369 63.711 63.200 0.236 0.000 0.778 102 S HN 2.843 nan 8.310 nan 0.000 0.523 103 G N 0.122 108.937 108.800 0.025 0.000 2.176 103 G HA2 -0.309 3.651 3.960 0.000 0.000 0.253 103 G HA3 -0.309 3.651 3.960 0.000 0.000 0.253 103 G C 0.443 175.319 174.900 -0.040 0.000 0.979 103 G CA 0.315 45.383 45.100 -0.053 0.000 0.641 103 G HN 0.498 nan 8.290 nan 0.000 0.530 104 W N 1.670 122.866 121.300 -0.173 0.000 2.333 104 W HA -0.101 4.559 4.660 -0.000 0.000 0.316 104 W C 2.080 178.490 176.519 -0.183 0.000 1.215 104 W CA 2.253 59.474 57.345 -0.205 0.000 1.278 104 W CB -0.644 28.711 29.460 -0.176 0.000 1.154 104 W HN 0.294 nan 8.180 nan 0.000 0.486 105 N N 0.264 118.824 118.700 -0.234 0.000 2.104 105 N HA -0.184 4.556 4.740 0.000 0.000 0.190 105 N C 1.779 177.117 175.510 -0.287 0.000 1.024 105 N CA 2.675 55.503 53.050 -0.370 0.000 0.853 105 N CB -0.901 37.479 38.487 -0.177 0.000 1.008 105 N HN 0.148 nan 8.380 nan 0.000 0.424 106 A N 0.176 122.872 122.820 -0.207 0.000 1.933 106 A HA 0.053 4.373 4.320 0.000 0.000 0.218 106 A C 2.346 179.780 177.584 -0.250 0.000 1.175 106 A CA 1.912 53.828 52.037 -0.201 0.000 0.628 106 A CB -1.175 17.718 19.000 -0.179 0.000 0.814 106 A HN 0.439 nan 8.150 nan 0.000 0.444 107 A N -0.158 122.470 122.820 -0.321 0.000 1.902 107 A HA -0.047 4.273 4.320 0.000 0.000 0.217 107 A C 2.171 179.574 177.584 -0.302 0.000 1.181 107 A CA 1.500 53.262 52.037 -0.459 0.000 0.623 107 A CB -0.614 17.949 19.000 -0.727 0.000 0.818 107 A HN 0.476 nan 8.150 nan 0.000 0.443 108 L N -0.590 120.461 121.223 -0.286 0.000 2.017 108 L HA -0.199 4.141 4.340 0.000 0.000 0.208 108 L C 2.515 179.343 176.870 -0.070 0.000 1.073 108 L CA 1.404 56.159 54.840 -0.143 0.000 0.745 108 L CB -0.595 41.241 42.059 -0.371 0.000 0.894 108 L HN 0.375 nan 8.230 nan 0.000 0.432 109 I N -0.126 120.369 120.570 -0.125 0.000 2.163 109 I HA -0.334 3.836 4.170 0.000 0.000 0.243 109 I C 2.850 178.933 176.117 -0.056 0.000 1.085 109 I CA 1.731 62.983 61.300 -0.081 0.000 1.347 109 I CB -0.421 37.518 38.000 -0.101 0.000 1.044 109 I HN 0.384 nan 8.210 nan 0.000 0.408 110 S N 0.415 116.063 115.700 -0.087 0.000 2.382 110 S HA -0.252 4.218 4.470 0.000 0.000 0.228 110 S C 1.908 176.510 174.600 0.004 0.000 1.027 110 S CA 1.534 59.691 58.200 -0.072 0.000 0.991 110 S CB -0.371 62.748 63.200 -0.135 0.000 0.823 110 S HN 0.433 nan 8.310 nan 0.000 0.469 111 E N 1.592 121.835 120.200 0.072 0.000 2.150 111 E HA 0.006 4.356 4.350 0.000 0.000 0.193 111 E C 1.656 178.291 176.600 0.058 0.000 0.985 111 E CA 1.332 57.802 56.400 0.117 0.000 0.814 111 E CB -0.503 29.319 29.700 0.203 0.000 0.752 111 E HN 0.767 nan 8.360 nan 0.000 0.466 112 I N -0.311 120.283 120.570 0.041 0.000 2.400 112 I HA -0.119 4.051 4.170 0.000 0.000 0.248 112 I C 2.148 178.277 176.117 0.019 0.000 1.109 112 I CA 0.899 62.217 61.300 0.030 0.000 1.425 112 I CB -0.110 37.906 38.000 0.026 0.000 1.094 112 I HN 0.079 nan 8.210 nan 0.000 0.425 113 V N -2.216 117.704 119.914 0.011 0.000 3.306 113 V HA 0.062 4.182 4.120 0.000 0.000 0.264 113 V C 1.016 177.117 176.094 0.012 0.000 1.149 113 V CA 0.027 62.334 62.300 0.012 0.000 1.143 113 V CB -0.690 31.140 31.823 0.011 0.000 0.767 113 V HN 0.405 nan 8.190 nan 0.000 0.476 114 K N 0.556 120.961 120.400 0.009 0.000 3.016 114 K HA -0.196 4.124 4.320 0.000 0.000 0.262 114 K C 0.242 176.847 176.600 0.008 0.000 1.043 114 K CA 1.391 57.684 56.287 0.010 0.000 0.761 114 K CB -2.681 29.828 32.500 0.016 0.000 1.230 114 K HN 0.790 nan 8.250 nan 0.000 0.485 115 T N -0.919 113.632 114.554 -0.005 0.000 2.665 115 T HA 0.196 4.546 4.350 0.000 0.000 0.303 115 T C -1.555 173.120 174.700 -0.043 0.000 1.334 115 T CA -0.705 61.397 62.100 0.003 0.000 1.011 115 T CB 1.332 70.220 68.868 0.033 0.000 1.573 115 T HN 0.105 nan 8.240 nan 0.000 0.492 116 D N 1.559 121.946 120.400 -0.021 0.000 2.493 116 D HA 0.308 4.948 4.640 0.000 0.000 0.240 116 D C -0.401 175.709 176.300 -0.316 0.000 1.142 116 D CA 0.472 54.390 54.000 -0.136 0.000 0.872 116 D CB 0.983 41.811 40.800 0.047 0.000 1.173 116 D HN 0.216 nan 8.370 nan 0.000 0.467 117 V N 3.309 122.911 119.914 -0.519 0.000 2.604 117 V HA 0.236 4.356 4.120 0.000 0.000 0.305 117 V C -0.833 174.889 176.094 -0.619 0.000 1.043 117 V CA -0.798 61.248 62.300 -0.423 0.000 0.888 117 V CB 1.344 33.007 31.823 -0.267 0.000 0.995 117 V HN 0.348 nan 8.190 nan 0.000 0.429 118 Y N 1.937 122.259 120.300 0.037 0.000 2.341 118 Y HA 0.664 5.214 4.550 0.000 0.000 0.337 118 Y C 0.481 176.299 175.900 -0.136 0.000 1.014 118 Y CA -0.510 57.582 58.100 -0.013 0.000 1.111 118 Y CB 2.101 40.619 38.460 0.096 0.000 1.194 118 Y HN 0.564 nan 8.280 nan 0.000 0.462 119 T N 5.007 119.521 114.554 -0.067 0.000 2.916 119 T HA 0.621 4.971 4.350 0.000 0.000 0.298 119 T C -1.387 173.233 174.700 -0.133 0.000 1.031 119 T CA -0.581 61.455 62.100 -0.108 0.000 0.993 119 T CB 0.682 69.486 68.868 -0.107 0.000 1.045 119 T HN 0.646 nan 8.240 nan 0.000 0.454 120 I N 3.421 123.917 120.570 -0.123 0.000 2.530 120 I HA 0.785 4.955 4.170 0.000 0.000 0.297 120 I C -1.067 175.019 176.117 -0.052 0.000 1.011 120 I CA -0.623 60.611 61.300 -0.109 0.000 1.107 120 I CB 1.613 39.548 38.000 -0.108 0.000 1.285 120 I HN 0.672 nan 8.210 nan 0.000 0.436 121 E N 5.733 125.915 120.200 -0.031 0.000 2.292 121 E HA 0.349 4.699 4.350 0.000 0.000 0.272 121 E C -0.202 176.404 176.600 0.011 0.000 0.881 121 E CA -0.725 55.674 56.400 -0.002 0.000 0.754 121 E CB 1.437 31.143 29.700 0.010 0.000 1.201 121 E HN 0.615 nan 8.360 nan 0.000 0.425 122 R N 4.021 124.534 120.500 0.022 0.000 2.246 122 R HA 0.314 4.654 4.340 0.000 0.000 0.199 122 R C 0.210 176.529 176.300 0.031 0.000 0.984 122 R CA 0.290 56.408 56.100 0.031 0.000 1.015 122 R CB -0.057 30.266 30.300 0.039 0.000 0.930 122 R HN 0.396 nan 8.270 nan 0.000 0.475 123 I N 2.867 123.455 120.570 0.029 0.000 2.304 123 I HA 0.209 4.379 4.170 0.000 0.000 0.291 123 I C -1.787 174.349 176.117 0.032 0.000 1.018 123 I CA -2.837 58.480 61.300 0.028 0.000 1.260 123 I CB 1.862 39.875 38.000 0.022 0.000 1.390 123 I HN -0.154 nan 8.210 nan 0.000 0.475 124 P HA -0.231 nan 4.420 nan 0.000 0.216 124 P C 1.425 178.751 177.300 0.042 0.000 1.153 124 P CA 1.249 64.369 63.100 0.034 0.000 0.858 124 P CB 0.252 31.970 31.700 0.030 0.000 0.789 125 E N -0.436 119.786 120.200 0.036 0.000 2.118 125 E HA -0.172 4.178 4.350 0.000 0.000 0.195 125 E C 1.802 178.449 176.600 0.078 0.000 0.992 125 E CA 0.943 57.368 56.400 0.041 0.000 0.804 125 E CB -0.468 29.237 29.700 0.008 0.000 0.741 125 E HN 0.186 nan 8.360 nan 0.000 0.458 126 L N -0.016 121.251 121.223 0.074 0.000 2.240 126 L HA -0.085 4.255 4.340 0.000 0.000 0.211 126 L C 2.396 179.356 176.870 0.150 0.000 1.106 126 L CA 0.146 55.071 54.840 0.140 0.000 0.793 126 L CB -0.023 42.091 42.059 0.093 0.000 0.927 126 L HN 0.082 nan 8.230 nan 0.000 0.446 127 V N -0.199 119.766 119.914 0.085 0.000 2.343 127 V HA -0.235 3.885 4.120 0.000 0.000 0.247 127 V C 2.525 178.655 176.094 0.061 0.000 1.051 127 V CA 1.591 63.924 62.300 0.055 0.000 1.036 127 V CB -0.348 31.496 31.823 0.034 0.000 0.654 127 V HN 0.423 nan 8.190 nan 0.000 0.451 128 E N -0.581 119.669 120.200 0.082 0.000 2.072 128 E HA -0.186 4.164 4.350 0.000 0.000 0.191 128 E C 2.003 178.669 176.600 0.110 0.000 0.985 128 E CA 1.180 57.627 56.400 0.079 0.000 0.801 128 E CB -0.468 29.280 29.700 0.080 0.000 0.750 128 E HN 0.595 nan 8.360 nan 0.000 0.452 129 F N 1.830 121.778 119.950 -0.003 0.000 2.095 129 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 129 F C 2.247 178.039 175.800 -0.012 0.000 1.104 129 F CA 1.641 59.639 58.000 -0.004 0.000 1.232 129 F CB -0.520 38.482 39.000 0.003 0.000 0.987 129 F HN -0.010 nan 8.300 nan 0.000 0.475 130 A N 0.194 122.995 122.820 -0.032 0.000 1.877 130 A HA -0.196 4.124 4.320 0.000 0.000 0.216 130 A C 2.281 179.768 177.584 -0.161 0.000 1.186 130 A CA 1.833 53.779 52.037 -0.151 0.000 0.620 130 A CB -0.724 18.257 19.000 -0.032 0.000 0.822 130 A HN 0.457 nan 8.150 nan 0.000 0.443 131 K N -0.831 119.518 120.400 -0.085 0.000 2.063 131 K HA -0.139 4.181 4.320 0.000 0.000 0.208 131 K C 2.294 178.835 176.600 -0.100 0.000 1.048 131 K CA 1.283 57.524 56.287 -0.076 0.000 0.928 131 K CB -0.172 32.310 32.500 -0.030 0.000 0.713 131 K HN 0.228 nan 8.250 nan 0.000 0.442 132 R N 0.986 121.420 120.500 -0.109 0.000 2.081 132 R HA -0.047 4.293 4.340 0.000 0.000 0.235 132 R C 1.845 178.043 176.300 -0.170 0.000 1.131 132 R CA 1.136 57.168 56.100 -0.113 0.000 0.960 132 R CB -0.972 29.277 30.300 -0.085 0.000 0.856 132 R HN 0.300 nan 8.270 nan 0.000 0.436 133 N N 1.002 119.531 118.700 -0.285 0.000 2.120 133 N HA -0.107 4.633 4.740 0.000 0.000 0.188 133 N C 2.035 177.418 175.510 -0.210 0.000 1.024 133 N CA 1.000 53.872 53.050 -0.296 0.000 0.852 133 N CB -0.306 37.917 38.487 -0.440 0.000 1.003 133 N HN 0.187 nan 8.380 nan 0.000 0.424 134 L N 1.062 122.164 121.223 -0.203 0.000 2.056 134 L HA -0.107 4.233 4.340 0.000 0.000 0.207 134 L C 2.471 179.260 176.870 -0.135 0.000 1.078 134 L CA 1.121 55.847 54.840 -0.190 0.000 0.749 134 L CB -0.394 41.552 42.059 -0.188 0.000 0.901 134 L HN 0.226 nan 8.230 nan 0.000 0.433 135 E N 0.518 120.655 120.200 -0.105 0.000 2.051 135 E HA -0.284 4.066 4.350 0.000 0.000 0.192 135 E C 2.381 178.948 176.600 -0.056 0.000 0.991 135 E CA 1.151 57.511 56.400 -0.067 0.000 0.799 135 E CB 0.011 29.680 29.700 -0.052 0.000 0.748 135 E HN 0.256 nan 8.360 nan 0.000 0.449 136 R N -0.116 120.343 120.500 -0.067 0.000 2.105 136 R HA -0.117 4.223 4.340 0.000 0.000 0.239 136 R C 1.901 178.181 176.300 -0.033 0.000 1.135 136 R CA 1.342 57.413 56.100 -0.049 0.000 0.967 136 R CB -0.213 30.050 30.300 -0.061 0.000 0.861 136 R HN 0.194 nan 8.270 nan 0.000 0.442 137 A N -0.591 122.201 122.820 -0.047 0.000 2.238 137 A HA 0.215 4.535 4.320 0.000 0.000 0.208 137 A C 1.277 178.886 177.584 0.041 0.000 1.177 137 A CA 0.701 52.739 52.037 0.002 0.000 0.804 137 A CB -0.057 18.922 19.000 -0.035 0.000 0.823 137 A HN 0.566 nan 8.150 nan 0.000 0.482 138 G N -1.273 107.527 108.800 -0.001 0.000 2.136 138 G HA2 -0.199 3.761 3.960 0.000 0.000 0.242 138 G HA3 -0.199 3.761 3.960 0.000 0.000 0.242 138 G C 0.121 175.024 174.900 0.005 0.000 0.989 138 G CA 0.152 45.260 45.100 0.012 0.000 0.682 138 G HN 0.801 nan 8.290 nan 0.000 0.522 139 V N 0.822 120.706 119.914 -0.051 0.000 2.488 139 V HA 0.427 4.547 4.120 0.000 0.000 0.277 139 V C 1.146 177.181 176.094 -0.100 0.000 1.046 139 V CA 0.159 62.400 62.300 -0.099 0.000 0.986 139 V CB 1.542 33.221 31.823 -0.239 0.000 0.989 139 V HN 0.220 nan 8.190 nan 0.000 0.475 140 K N 2.766 123.115 120.400 -0.086 0.000 2.436 140 K HA 0.185 4.505 4.320 0.000 0.000 0.198 140 K C 1.272 177.782 176.600 -0.150 0.000 1.174 140 K CA 0.328 56.572 56.287 -0.072 0.000 0.951 140 K CB 0.238 32.730 32.500 -0.014 0.000 1.040 140 K HN 0.578 nan 8.250 nan 0.000 0.536 141 N N 0.924 119.503 118.700 -0.202 0.000 2.515 141 N HA -0.023 4.718 4.740 0.000 0.000 0.185 141 N C -0.201 174.876 175.510 -0.723 0.000 1.109 141 N CA -0.022 52.826 53.050 -0.336 0.000 0.903 141 N CB 0.496 38.874 38.487 -0.180 0.000 0.969 141 N HN -0.170 nan 8.380 nan 0.000 0.450 142 V N 2.336 121.884 119.914 -0.609 0.000 2.432 142 V HA 0.092 4.212 4.120 0.000 0.000 0.275 142 V C -0.417 175.288 176.094 -0.648 0.000 1.043 142 V CA -0.389 61.557 62.300 -0.590 0.000 0.925 142 V CB 0.903 32.518 31.823 -0.346 0.000 0.985 142 V HN 0.250 nan 8.190 nan 0.000 0.466 143 H N 3.842 122.792 119.070 -0.200 0.000 2.685 143 H HA 0.414 4.970 4.556 0.000 0.000 0.307 143 H C -0.541 174.731 175.328 -0.093 0.000 1.017 143 H CA -0.554 55.428 56.048 -0.110 0.000 1.237 143 H CB 1.621 31.353 29.762 -0.051 0.000 1.409 143 H HN 0.374 nan 8.280 nan 0.000 0.488 144 V N 5.834 125.754 119.914 0.009 0.000 2.432 144 V HA 0.234 4.354 4.120 0.000 0.000 0.275 144 V C 0.613 176.685 176.094 -0.037 0.000 1.043 144 V CA -0.378 61.900 62.300 -0.036 0.000 0.925 144 V CB 0.669 32.470 31.823 -0.037 0.000 0.985 144 V HN 0.508 nan 8.190 nan 0.000 0.466 145 I N 5.224 125.734 120.570 -0.100 0.000 2.509 145 I HA 0.410 4.580 4.170 0.000 0.000 0.293 145 I C -0.499 175.577 176.117 -0.068 0.000 1.020 145 I CA -0.695 60.534 61.300 -0.118 0.000 1.088 145 I CB 1.907 39.709 38.000 -0.329 0.000 1.267 145 I HN 0.449 nan 8.210 nan 0.000 0.430 146 L N 6.077 127.290 121.223 -0.018 0.000 2.281 146 L HA 0.875 5.215 4.340 0.000 0.000 0.285 146 L C 0.193 177.076 176.870 0.021 0.000 1.074 146 L CA 0.780 55.624 54.840 0.007 0.000 0.817 146 L CB 0.166 42.239 42.059 0.022 0.000 1.168 146 L HN 0.790 nan 8.230 nan 0.000 0.434 147 G N 3.276 112.090 108.800 0.024 0.000 2.315 147 G HA2 0.159 4.119 3.960 0.000 0.000 0.294 147 G HA3 0.159 4.119 3.960 0.000 0.000 0.294 147 G C -1.892 173.038 174.900 0.050 0.000 1.300 147 G CA -0.655 44.474 45.100 0.048 0.000 0.843 147 G HN 0.514 nan 8.290 nan 0.000 0.527 148 D N 0.142 120.585 120.400 0.072 0.000 2.456 148 D HA 0.457 5.097 4.640 0.000 0.000 0.219 148 D C 1.528 177.876 176.300 0.080 0.000 1.126 148 D CA 0.341 54.388 54.000 0.078 0.000 0.890 148 D CB 0.648 41.506 40.800 0.097 0.000 1.025 148 D HN 0.644 nan 8.370 nan 0.000 0.511 149 G N 2.036 110.867 108.800 0.052 0.000 2.625 149 G HA2 -0.210 3.750 3.960 0.000 0.000 0.214 149 G HA3 -0.210 3.750 3.960 0.000 0.000 0.214 149 G C 1.399 176.318 174.900 0.033 0.000 1.132 149 G CA 0.822 45.942 45.100 0.033 0.000 0.782 149 G HN 0.516 nan 8.290 nan 0.000 0.538 150 S N 0.041 115.781 115.700 0.065 0.000 2.515 150 S HA 0.042 4.512 4.470 0.000 0.000 0.231 150 S C 1.734 176.351 174.600 0.028 0.000 0.987 150 S CA 0.753 58.999 58.200 0.076 0.000 0.936 150 S CB -0.025 63.270 63.200 0.157 0.000 0.766 150 S HN 0.433 nan 8.310 nan 0.000 0.528 151 K N 1.223 121.649 120.400 0.045 0.000 2.374 151 K HA 0.375 4.695 4.320 0.000 0.000 0.196 151 K C 1.337 177.925 176.600 -0.021 0.000 1.023 151 K CA 0.206 56.472 56.287 -0.035 0.000 1.103 151 K CB 0.149 32.699 32.500 0.082 0.000 0.848 151 K HN 0.464 nan 8.250 nan 0.000 0.528 152 G N 2.200 111.009 108.800 0.014 0.000 2.552 152 G HA2 -0.325 3.635 3.960 0.000 0.000 0.265 152 G HA3 -0.325 3.635 3.960 0.000 0.000 0.265 152 G C -0.686 174.336 174.900 0.203 0.000 1.234 152 G CA -0.027 45.111 45.100 0.062 0.000 0.944 152 G HN 0.275 nan 8.290 nan 0.000 0.568 153 F N 1.831 121.811 119.950 0.050 0.000 3.167 153 F HA 0.569 5.096 4.527 0.000 0.000 0.389 153 F C -1.909 173.956 175.800 0.108 0.000 1.233 153 F CA -1.668 56.374 58.000 0.069 0.000 1.238 153 F CB 1.565 40.604 39.000 0.065 0.000 1.971 153 F HN 0.157 nan 8.300 nan 0.000 0.651 154 P HA -0.129 nan 4.420 nan 0.000 0.216 154 P C -1.407 175.632 177.300 -0.435 0.000 1.154 154 P CA 1.785 64.735 63.100 -0.250 0.000 0.865 154 P CB -0.511 31.079 31.700 -0.184 0.000 0.789 155 P HA -0.178 nan 4.420 nan 0.000 0.217 155 P C 1.006 177.983 177.300 -0.538 0.000 1.151 155 P CA 1.803 64.495 63.100 -0.680 0.000 0.849 155 P CB -0.284 30.847 31.700 -0.949 0.000 0.787 156 K N -2.001 118.056 120.400 -0.572 0.000 2.414 156 K HA 0.358 4.678 4.320 0.000 0.000 0.204 156 K C 0.585 176.798 176.600 -0.646 0.000 1.026 156 K CA -0.210 55.809 56.287 -0.447 0.000 1.108 156 K CB 0.568 32.746 32.500 -0.537 0.000 0.855 156 K HN 0.038 nan 8.250 nan 0.000 0.517 157 A N 3.417 125.874 122.820 -0.606 0.000 2.332 157 A HA 0.401 4.721 4.320 0.000 0.000 0.258 157 A C -2.005 175.302 177.584 -0.462 0.000 1.087 157 A CA -0.798 50.789 52.037 -0.750 0.000 0.802 157 A CB -0.264 18.570 19.000 -0.277 0.000 1.042 157 A HN -0.012 nan 8.150 nan 0.000 0.489 158 P HA 0.436 nan 4.420 nan 0.000 0.278 158 P C -1.468 175.547 177.300 -0.475 0.000 1.258 158 P CA -0.032 62.858 63.100 -0.351 0.000 0.811 158 P CB 0.534 32.148 31.700 -0.143 0.000 1.063 159 Y N -0.707 119.602 120.300 0.015 0.000 2.446 159 Y HA 0.191 4.741 4.550 -0.000 0.000 0.338 159 Y C 1.422 177.338 175.900 0.026 0.000 1.055 159 Y CA -0.190 57.932 58.100 0.037 0.000 1.101 159 Y CB 1.177 39.669 38.460 0.053 0.000 1.221 159 Y HN 0.294 nan 8.280 nan 0.000 0.460 160 D N 0.359 120.873 120.400 0.191 0.000 2.149 160 D HA 0.019 4.659 4.640 0.000 0.000 0.201 160 D C -0.603 175.759 176.300 0.102 0.000 0.972 160 D CA 1.407 55.473 54.000 0.110 0.000 0.835 160 D CB 0.331 41.182 40.800 0.086 0.000 0.966 160 D HN 0.141 nan 8.370 nan 0.000 0.476 161 V N 0.649 120.635 119.914 0.120 0.000 2.932 161 V HA 0.376 4.496 4.120 0.000 0.000 0.307 161 V C -0.897 175.216 176.094 0.030 0.000 1.147 161 V CA -0.812 61.524 62.300 0.061 0.000 0.951 161 V CB 2.662 34.502 31.823 0.027 0.000 1.031 161 V HN -0.066 nan 8.190 nan 0.000 0.426 162 I N 4.702 125.263 120.570 -0.015 0.000 2.418 162 I HA 0.520 4.690 4.170 0.000 0.000 0.287 162 I C -0.883 175.186 176.117 -0.080 0.000 1.008 162 I CA -0.356 60.891 61.300 -0.088 0.000 1.104 162 I CB 1.846 39.794 38.000 -0.087 0.000 1.264 162 I HN 0.434 nan 8.210 nan 0.000 0.438 163 I N 7.064 127.575 120.570 -0.098 0.000 2.354 163 I HA 0.337 4.507 4.170 0.000 0.000 0.286 163 I C -0.481 175.569 176.117 -0.112 0.000 1.007 163 I CA -0.793 60.449 61.300 -0.096 0.000 1.167 163 I CB 1.643 39.593 38.000 -0.083 0.000 1.320 163 I HN 0.175 nan 8.210 nan 0.000 0.458 164 V N 4.906 124.740 119.914 -0.133 0.000 2.394 164 V HA 0.223 4.343 4.120 0.000 0.000 0.282 164 V C 0.955 176.911 176.094 -0.230 0.000 1.031 164 V CA -0.375 61.836 62.300 -0.149 0.000 0.881 164 V CB 1.454 33.195 31.823 -0.137 0.000 0.982 164 V HN 0.863 nan 8.190 nan 0.000 0.451 165 T N 0.677 115.132 114.554 -0.165 0.000 3.243 165 T HA 0.675 5.025 4.350 0.000 0.000 0.264 165 T C 0.058 174.723 174.700 -0.059 0.000 1.000 165 T CA 0.253 62.267 62.100 -0.142 0.000 0.901 165 T CB 0.232 69.137 68.868 0.062 0.000 1.083 165 T HN 0.890 nan 8.240 nan 0.000 0.559 166 A N 0.042 122.762 122.820 -0.167 0.000 2.486 166 A HA 0.847 5.167 4.320 0.000 0.000 0.300 166 A C 0.214 177.737 177.584 -0.102 0.000 1.048 166 A CA -0.663 51.336 52.037 -0.063 0.000 0.696 166 A CB 1.156 20.142 19.000 -0.024 0.000 1.278 166 A HN 0.502 nan 8.150 nan 0.000 0.405 167 G N 0.339 109.128 108.800 -0.018 0.000 2.380 167 G HA2 0.636 4.596 3.960 0.000 0.000 0.262 167 G HA3 0.636 4.596 3.960 0.000 0.000 0.262 167 G C 0.095 175.152 174.900 0.262 0.000 1.243 167 G CA 0.553 45.699 45.100 0.076 0.000 0.865 167 G HN 1.551 nan 8.290 nan 0.000 0.513 168 A N 4.007 126.936 122.820 0.181 0.000 2.337 168 A HA 0.853 5.173 4.320 0.000 0.000 0.331 168 A C -1.295 176.287 177.584 -0.002 0.000 1.137 168 A CA -1.594 50.484 52.037 0.069 0.000 0.807 168 A CB 2.051 21.032 19.000 -0.032 0.000 1.250 168 A HN 0.462 nan 8.150 nan 0.000 0.468 169 P HA 0.004 nan 4.420 nan 0.000 0.225 169 P C -0.090 177.090 177.300 -0.200 0.000 1.156 169 P CA 1.095 63.894 63.100 -0.502 0.000 0.787 169 P CB 0.043 31.002 31.700 -1.235 0.000 0.802 170 K N -1.611 118.692 120.400 -0.163 0.000 2.617 170 K HA 0.415 4.735 4.320 0.000 0.000 0.293 170 K C -0.952 175.618 176.600 -0.051 0.000 1.034 170 K CA -1.056 55.185 56.287 -0.076 0.000 0.884 170 K CB 0.387 32.841 32.500 -0.077 0.000 1.541 170 K HN -0.267 nan 8.250 nan 0.000 0.409 171 I N 2.097 122.652 120.570 -0.024 0.000 2.436 171 I HA 0.150 4.320 4.170 0.000 0.000 0.289 171 I C -2.065 174.047 176.117 -0.009 0.000 1.083 171 I CA -1.903 59.387 61.300 -0.017 0.000 1.372 171 I CB 0.436 38.430 38.000 -0.010 0.000 1.408 171 I HN 0.347 nan 8.210 nan 0.000 0.516 172 P HA 0.014 nan 4.420 nan 0.000 0.271 172 P C 0.462 177.726 177.300 -0.060 0.000 1.233 172 P CA -0.038 63.061 63.100 -0.001 0.000 0.764 172 P CB 0.787 32.477 31.700 -0.017 0.000 0.825 173 E N 6.635 126.803 120.200 -0.054 0.000 2.118 173 E HA -0.172 4.178 4.350 0.000 0.000 0.195 173 E C -0.862 175.645 176.600 -0.155 0.000 0.992 173 E CA 2.095 58.448 56.400 -0.078 0.000 0.804 173 E CB -1.687 27.998 29.700 -0.025 0.000 0.741 173 E HN 0.376 nan 8.360 nan 0.000 0.458 174 P HA -0.126 nan 4.420 nan 0.000 0.218 174 P C 1.132 178.351 177.300 -0.136 0.000 1.148 174 P CA 1.176 64.108 63.100 -0.280 0.000 0.822 174 P CB -0.047 31.364 31.700 -0.481 0.000 0.784 175 L N -1.558 119.596 121.223 -0.115 0.000 2.093 175 L HA -0.117 4.223 4.340 0.000 0.000 0.208 175 L C 2.205 179.064 176.870 -0.018 0.000 1.085 175 L CA 1.016 55.827 54.840 -0.048 0.000 0.755 175 L CB -0.776 41.252 42.059 -0.052 0.000 0.904 175 L HN -0.033 nan 8.230 nan 0.000 0.435 176 I N 0.237 120.788 120.570 -0.032 0.000 2.252 176 I HA -0.207 3.963 4.170 0.000 0.000 0.245 176 I C 2.408 178.519 176.117 -0.009 0.000 1.102 176 I CA 1.450 62.742 61.300 -0.014 0.000 1.385 176 I CB -0.916 37.074 38.000 -0.017 0.000 1.064 176 I HN 0.355 nan 8.210 nan 0.000 0.414 177 E N 0.514 120.698 120.200 -0.027 0.000 2.153 177 E HA -0.226 4.124 4.350 0.000 0.000 0.194 177 E C 1.750 178.344 176.600 -0.010 0.000 0.988 177 E CA 0.824 57.209 56.400 -0.026 0.000 0.811 177 E CB -0.159 29.513 29.700 -0.047 0.000 0.746 177 E HN 0.592 nan 8.360 nan 0.000 0.466 178 Q N 0.229 120.040 119.800 0.018 0.000 2.403 178 Q HA 0.122 4.462 4.340 0.000 0.000 0.203 178 Q C 0.100 176.168 176.000 0.113 0.000 0.932 178 Q CA -0.035 55.809 55.803 0.069 0.000 0.945 178 Q CB 0.286 29.122 28.738 0.165 0.000 1.045 178 Q HN 0.229 nan 8.270 nan 0.000 0.511 179 L N 1.268 122.535 121.223 0.073 0.000 2.350 179 L HA 0.216 4.556 4.340 0.000 0.000 0.275 179 L C 0.296 177.185 176.870 0.032 0.000 1.099 179 L CA -0.335 54.551 54.840 0.076 0.000 0.808 179 L CB 0.874 42.964 42.059 0.052 0.000 1.149 179 L HN -0.035 nan 8.230 nan 0.000 0.442 180 K N 2.250 122.669 120.400 0.031 0.000 2.219 180 K HA 0.325 4.645 4.320 0.000 0.000 0.258 180 K C -0.307 176.299 176.600 0.010 0.000 1.008 180 K CA -0.466 55.823 56.287 0.004 0.000 0.928 180 K CB 0.758 33.261 32.500 0.006 0.000 0.983 180 K HN 0.401 nan 8.250 nan 0.000 0.484 181 I N 1.569 122.139 120.570 0.001 0.000 2.668 181 I HA -0.093 4.077 4.170 0.000 0.000 0.285 181 I C 1.327 177.449 176.117 0.009 0.000 1.168 181 I CA 1.011 62.313 61.300 0.003 0.000 1.424 181 I CB 0.178 38.177 38.000 -0.002 0.000 1.377 181 I HN 1.021 nan 8.210 nan 0.000 0.560 182 G N 4.104 112.911 108.800 0.012 0.000 2.175 182 G HA2 -0.187 3.773 3.960 0.000 0.000 0.244 182 G HA3 -0.187 3.773 3.960 0.000 0.000 0.244 182 G C 0.525 175.438 174.900 0.021 0.000 0.982 182 G CA -0.134 44.975 45.100 0.015 0.000 0.641 182 G HN 0.986 nan 8.290 nan 0.000 0.527 183 G N -0.147 108.668 108.800 0.026 0.000 2.616 183 G HA2 0.660 4.620 3.960 0.000 0.000 0.268 183 G HA3 0.660 4.620 3.960 0.000 0.000 0.268 183 G C -0.017 174.903 174.900 0.033 0.000 1.213 183 G CA 0.241 45.363 45.100 0.037 0.000 0.926 183 G HN 1.161 nan 8.290 nan 0.000 0.523 184 K N -1.351 119.071 120.400 0.035 0.000 2.469 184 K HA 0.668 4.988 4.320 0.000 0.000 0.254 184 K C -1.797 174.814 176.600 0.017 0.000 0.939 184 K CA -1.037 55.265 56.287 0.025 0.000 0.812 184 K CB 2.243 34.757 32.500 0.023 0.000 1.301 184 K HN 0.404 nan 8.250 nan 0.000 0.433 185 L N 3.220 124.448 121.223 0.008 0.000 2.313 185 L HA 0.544 4.884 4.340 0.000 0.000 0.283 185 L C -1.514 175.344 176.870 -0.020 0.000 1.013 185 L CA -0.595 54.239 54.840 -0.010 0.000 0.816 185 L CB 1.255 43.307 42.059 -0.011 0.000 1.236 185 L HN 0.757 nan 8.230 nan 0.000 0.419 186 I N 6.899 127.442 120.570 -0.045 0.000 2.362 186 I HA 0.538 4.708 4.170 0.000 0.000 0.289 186 I C -0.580 175.478 176.117 -0.098 0.000 0.994 186 I CA -0.366 60.897 61.300 -0.062 0.000 1.158 186 I CB 1.567 39.519 38.000 -0.079 0.000 1.315 186 I HN 0.618 nan 8.210 nan 0.000 0.451 187 I N 8.232 128.744 120.570 -0.097 0.000 2.787 187 I HA 0.471 4.641 4.170 0.000 0.000 0.294 187 I C -2.911 173.124 176.117 -0.137 0.000 1.365 187 I CA -1.963 59.252 61.300 -0.142 0.000 1.029 187 I CB 3.439 41.385 38.000 -0.091 0.000 1.313 187 I HN 0.226 nan 8.210 nan 0.000 0.431 188 P HA 0.382 nan 4.420 nan 0.000 0.292 188 P C -1.404 175.889 177.300 -0.012 0.000 1.287 188 P CA -0.350 62.671 63.100 -0.133 0.000 0.800 188 P CB 1.487 33.008 31.700 -0.298 0.000 0.945 189 V N 3.162 123.111 119.914 0.058 0.000 2.577 189 V HA 0.888 5.008 4.120 0.000 0.000 0.303 189 V C 0.558 176.747 176.094 0.158 0.000 1.042 189 V CA 0.140 62.495 62.300 0.092 0.000 0.872 189 V CB 1.363 33.217 31.823 0.052 0.000 0.998 189 V HN 0.922 nan 8.190 nan 0.000 0.423 190 G N 3.287 112.226 108.800 0.233 0.000 2.513 190 G HA2 0.265 4.225 3.960 0.000 0.000 0.182 190 G HA3 0.265 4.225 3.960 0.000 0.000 0.182 190 G C -0.465 174.725 174.900 0.482 0.000 1.190 190 G CA -0.020 45.260 45.100 0.299 0.000 0.987 190 G HN 0.608 nan 8.290 nan 0.000 0.479 191 S N -0.924 115.069 115.700 0.489 0.000 2.634 191 S HA 0.373 4.843 4.470 0.000 0.000 0.261 191 S C 0.922 175.706 174.600 0.306 0.000 1.271 191 S CA 0.045 58.565 58.200 0.533 0.000 0.985 191 S CB 0.942 64.483 63.200 0.567 0.000 0.968 191 S HN 0.595 nan 8.310 nan 0.000 0.568 192 Y N 1.211 121.282 120.300 -0.381 0.000 2.002 192 Y HA -0.277 4.273 4.550 -0.000 0.000 0.268 192 Y C 2.108 177.757 175.900 -0.418 0.000 1.177 192 Y CA 2.522 60.035 58.100 -0.979 0.000 1.111 192 Y CB -0.031 37.902 38.460 -0.878 0.000 0.952 192 Y HN 0.747 nan 8.280 nan 0.000 0.491 193 H N -1.242 117.680 119.070 -0.248 0.000 3.007 193 H HA 0.345 4.901 4.556 0.000 0.000 0.251 193 H C -1.271 173.938 175.328 -0.198 0.000 1.188 193 H CA 0.113 56.009 56.048 -0.254 0.000 1.017 193 H CB 0.147 29.771 29.762 -0.230 0.000 1.805 193 H HN 0.292 nan 8.280 nan 0.000 0.659 194 L N -1.079 120.118 121.223 -0.044 0.000 2.765 194 L HA 0.299 4.639 4.340 0.000 0.000 0.263 194 L C -1.114 175.742 176.870 -0.023 0.000 1.068 194 L CA -0.422 54.267 54.840 -0.252 0.000 0.903 194 L CB 0.866 42.441 42.059 -0.808 0.000 1.512 194 L HN 0.114 nan 8.230 nan 0.000 0.404 195 W N 1.531 122.896 121.300 0.108 0.000 6.199 195 W HA -0.191 4.469 4.660 -0.000 0.000 0.416 195 W C -0.462 176.136 176.519 0.132 0.000 1.636 195 W CA 0.377 57.787 57.345 0.108 0.000 1.040 195 W CB -1.775 27.744 29.460 0.099 0.000 2.854 195 W HN 0.653 nan 8.180 nan 0.000 1.467 196 Q N -0.625 119.350 119.800 0.291 0.000 2.301 196 Q HA 0.563 4.904 4.340 0.000 0.000 0.267 196 Q C -0.147 175.981 176.000 0.214 0.000 1.035 196 Q CA -0.893 55.060 55.803 0.249 0.000 0.856 196 Q CB 2.547 31.427 28.738 0.237 0.000 1.337 196 Q HN 0.048 nan 8.270 nan 0.000 0.450 197 E N 1.304 121.609 120.200 0.174 0.000 2.171 197 E HA 0.338 4.688 4.350 0.000 0.000 0.271 197 E C -1.798 174.879 176.600 0.129 0.000 0.916 197 E CA -0.812 55.677 56.400 0.148 0.000 0.774 197 E CB 1.088 30.859 29.700 0.119 0.000 1.128 197 E HN 0.397 nan 8.360 nan 0.000 0.403 198 L N 5.866 127.178 121.223 0.148 0.000 2.315 198 L HA 0.355 4.695 4.340 0.000 0.000 0.283 198 L C -1.350 175.608 176.870 0.147 0.000 1.089 198 L CA 0.219 55.133 54.840 0.123 0.000 0.833 198 L CB -0.030 42.124 42.059 0.158 0.000 1.170 198 L HN 0.590 nan 8.230 nan 0.000 0.442 199 L N 4.729 126.006 121.223 0.091 0.000 2.322 199 L HA 0.543 4.883 4.340 0.000 0.000 0.279 199 L C -0.040 176.899 176.870 0.115 0.000 1.036 199 L CA -0.579 54.329 54.840 0.113 0.000 0.807 199 L CB 1.656 43.750 42.059 0.057 0.000 1.226 199 L HN 0.588 nan 8.230 nan 0.000 0.433 200 E N 2.366 122.674 120.200 0.180 0.000 2.145 200 E HA 0.440 4.790 4.350 0.000 0.000 0.262 200 E C -1.706 174.944 176.600 0.084 0.000 0.883 200 E CA -0.576 55.905 56.400 0.135 0.000 0.748 200 E CB 1.801 31.655 29.700 0.258 0.000 1.140 200 E HN 0.347 nan 8.360 nan 0.000 0.417 201 V N 5.790 125.731 119.914 0.045 0.000 2.334 201 V HA 0.427 4.547 4.120 0.000 0.000 0.281 201 V C -0.052 176.058 176.094 0.026 0.000 1.016 201 V CA -0.701 61.617 62.300 0.030 0.000 0.832 201 V CB 1.199 33.032 31.823 0.016 0.000 0.999 201 V HN 0.637 nan 8.190 nan 0.000 0.439 202 R N 3.258 123.774 120.500 0.027 0.000 2.393 202 R HA 0.475 4.815 4.340 0.000 0.000 0.310 202 R C -0.289 176.022 176.300 0.018 0.000 0.968 202 R CA -0.750 55.365 56.100 0.024 0.000 0.867 202 R CB 2.054 32.370 30.300 0.027 0.000 1.124 202 R HN 0.561 nan 8.270 nan 0.000 0.450 203 K N 2.875 123.285 120.400 0.017 0.000 2.268 203 K HA 0.135 4.455 4.320 0.000 0.000 0.276 203 K C -0.583 176.023 176.600 0.011 0.000 1.080 203 K CA -0.145 56.149 56.287 0.012 0.000 0.910 203 K CB 0.716 33.223 32.500 0.012 0.000 1.163 203 K HN 0.713 nan 8.250 nan 0.000 0.465 204 T N 0.449 115.008 114.554 0.008 0.000 2.926 204 T HA 0.342 4.692 4.350 0.000 0.000 0.289 204 T C 0.660 175.363 174.700 0.004 0.000 1.054 204 T CA -0.877 61.227 62.100 0.007 0.000 1.015 204 T CB 1.385 70.258 68.868 0.008 0.000 1.167 204 T HN 0.348 nan 8.240 nan 0.000 0.526 205 K N 0.274 120.676 120.400 0.003 0.000 2.283 205 K HA 0.074 4.394 4.320 0.000 0.000 0.202 205 K C 1.145 177.746 176.600 0.001 0.000 1.048 205 K CA 0.964 57.252 56.287 0.001 0.000 0.948 205 K CB -0.090 32.410 32.500 0.001 0.000 0.742 205 K HN 0.548 nan 8.250 nan 0.000 0.458 206 D N 0.271 120.673 120.400 0.003 0.000 2.319 206 D HA 0.133 4.773 4.640 0.000 0.000 0.230 206 D C 0.647 176.949 176.300 0.003 0.000 1.094 206 D CA 0.663 54.665 54.000 0.002 0.000 0.856 206 D CB 0.293 41.094 40.800 0.003 0.000 0.915 206 D HN 0.258 nan 8.370 nan 0.000 0.517 207 G N 0.789 109.590 108.800 0.003 0.000 2.498 207 G HA2 -0.171 3.789 3.960 0.000 0.000 0.651 207 G HA3 -0.171 3.789 3.960 0.000 0.000 0.651 207 G C -0.795 174.108 174.900 0.005 0.000 1.284 207 G CA -0.997 44.105 45.100 0.003 0.000 0.950 207 G HN 0.044 nan 8.290 nan 0.000 0.511 208 I N 1.270 121.843 120.570 0.005 0.000 2.396 208 I HA 0.310 4.480 4.170 0.000 0.000 0.289 208 I C 0.330 176.452 176.117 0.008 0.000 1.056 208 I CA -0.288 61.016 61.300 0.007 0.000 1.365 208 I CB 1.014 39.017 38.000 0.005 0.000 1.407 208 I HN 0.294 nan 8.210 nan 0.000 0.509 209 K N 7.709 128.115 120.400 0.011 0.000 2.206 209 K HA 0.643 4.963 4.320 0.000 0.000 0.264 209 K C -0.501 176.110 176.600 0.017 0.000 0.967 209 K CA -0.565 55.730 56.287 0.012 0.000 0.844 209 K CB 2.478 34.985 32.500 0.013 0.000 1.099 209 K HN 0.459 nan 8.250 nan 0.000 0.441 210 I N 1.709 122.287 120.570 0.013 0.000 2.509 210 I HA 0.336 4.506 4.170 0.000 0.000 0.293 210 I C -0.212 175.908 176.117 0.005 0.000 1.020 210 I CA -0.829 60.482 61.300 0.018 0.000 1.088 210 I CB 2.155 40.164 38.000 0.016 0.000 1.267 210 I HN 0.306 nan 8.210 nan 0.000 0.430 211 K N 5.650 126.055 120.400 0.009 0.000 2.426 211 K HA 0.436 4.756 4.320 0.000 0.000 0.254 211 K C -0.997 175.545 176.600 -0.096 0.000 0.936 211 K CA -0.566 55.680 56.287 -0.069 0.000 0.801 211 K CB 1.384 33.827 32.500 -0.095 0.000 1.139 211 K HN 0.611 nan 8.250 nan 0.000 0.424 212 N N 2.620 121.243 118.700 -0.128 0.000 2.472 212 N HA 0.115 4.855 4.740 0.000 0.000 0.277 212 N C -0.213 175.181 175.510 -0.192 0.000 1.081 212 N CA -0.470 52.539 53.050 -0.067 0.000 0.973 212 N CB 0.695 39.171 38.487 -0.019 0.000 1.105 212 N HN 0.540 nan 8.380 nan 0.000 0.470 213 H N 1.310 120.408 119.070 0.047 0.000 2.592 213 H HA 0.226 4.782 4.556 0.000 0.000 0.279 213 H C 0.873 176.244 175.328 0.071 0.000 1.089 213 H CA 0.048 56.129 56.048 0.054 0.000 1.150 213 H CB 0.811 30.605 29.762 0.053 0.000 1.575 213 H HN 0.893 nan 8.280 nan 0.000 0.547 214 G N -0.162 108.727 108.800 0.149 0.000 2.497 214 G HA2 -0.080 3.880 3.960 0.000 0.000 0.686 214 G HA3 -0.080 3.880 3.960 0.000 0.000 0.686 214 G C -0.006 174.986 174.900 0.154 0.000 1.288 214 G CA -0.635 44.547 45.100 0.136 0.000 0.899 214 G HN 0.414 nan 8.290 nan 0.000 0.608 215 G N -1.018 107.869 108.800 0.145 0.000 2.432 215 G HA2 0.805 4.765 3.960 0.000 0.000 0.257 215 G HA3 0.805 4.765 3.960 0.000 0.000 0.257 215 G C 0.451 175.453 174.900 0.170 0.000 1.238 215 G CA 0.795 45.992 45.100 0.162 0.000 0.838 215 G HN 2.137 nan 8.290 nan 0.000 0.547 216 V N -1.394 118.637 119.914 0.195 0.000 3.202 216 V HA 0.932 5.052 4.120 0.000 0.000 0.306 216 V C -0.202 175.999 176.094 0.177 0.000 1.283 216 V CA -0.869 61.553 62.300 0.202 0.000 1.065 216 V CB 1.693 33.761 31.823 0.408 0.000 1.079 216 V HN 1.632 nan 8.190 nan 0.000 0.448 217 A N 1.056 123.928 122.820 0.086 0.000 3.409 217 A HA 0.772 5.092 4.320 0.000 0.000 0.282 217 A C -0.880 176.720 177.584 0.027 0.000 1.064 217 A CA -0.276 51.804 52.037 0.072 0.000 0.889 217 A CB -0.264 18.731 19.000 -0.009 0.000 1.251 217 A HN 0.700 nan 8.150 nan 0.000 0.538 218 F N 0.339 120.261 119.950 -0.047 0.000 2.403 218 F HA 0.427 4.954 4.527 0.000 0.000 0.320 218 F C 1.248 176.796 175.800 -0.421 0.000 1.176 218 F CA -0.099 57.822 58.000 -0.131 0.000 1.206 218 F CB 0.861 39.804 39.000 -0.095 0.000 1.235 218 F HN 0.376 nan 8.300 nan 0.000 0.565 219 V N 0.484 120.222 119.914 -0.293 0.000 3.139 219 V HA 0.248 4.368 4.120 0.000 0.000 0.307 219 V C -2.343 173.444 176.094 -0.513 0.000 1.095 219 V CA -1.642 60.216 62.300 -0.737 0.000 1.160 219 V CB -0.118 31.528 31.823 -0.296 0.000 1.003 219 V HN 0.559 nan 8.190 nan 0.000 0.489 220 P HA 0.208 nan 4.420 nan 0.000 0.275 220 P C -0.681 176.548 177.300 -0.119 0.000 1.228 220 P CA -0.448 62.349 63.100 -0.504 0.000 0.786 220 P CB 1.196 32.155 31.700 -1.235 0.000 0.927 221 L N 4.583 125.889 121.223 0.138 0.000 2.295 221 L HA 0.293 4.633 4.340 0.000 0.000 0.288 221 L C -0.223 176.790 176.870 0.239 0.000 1.079 221 L CA -0.119 54.807 54.840 0.143 0.000 0.830 221 L CB -0.776 41.354 42.059 0.118 0.000 1.200 221 L HN 0.215 nan 8.230 nan 0.000 0.438 222 I N 5.833 126.498 120.570 0.158 0.000 2.304 222 I HA 0.710 4.880 4.170 0.000 0.000 0.291 222 I C 0.745 176.945 176.117 0.138 0.000 1.018 222 I CA -0.079 61.334 61.300 0.190 0.000 1.260 222 I CB 0.784 38.873 38.000 0.149 0.000 1.390 222 I HN 0.778 nan 8.210 nan 0.000 0.475 223 G N 4.082 112.964 108.800 0.136 0.000 2.320 223 G HA2 0.051 4.011 3.960 0.000 0.000 0.296 223 G HA3 0.051 4.011 3.960 0.000 0.000 0.296 223 G C 0.008 174.948 174.900 0.066 0.000 1.306 223 G CA -0.529 44.632 45.100 0.103 0.000 0.836 223 G HN 0.550 nan 8.290 nan 0.000 0.517 224 E N -1.264 118.969 120.200 0.056 0.000 2.097 224 E HA -0.165 4.185 4.350 0.000 0.000 0.196 224 E C 0.654 177.087 176.600 -0.277 0.000 1.000 224 E CA 1.666 58.012 56.400 -0.090 0.000 0.804 224 E CB -0.106 29.567 29.700 -0.045 0.000 0.740 224 E HN 0.449 nan 8.360 nan 0.000 0.454 225 Y N -1.059 119.234 120.300 -0.013 0.000 2.720 225 Y HA 0.379 4.928 4.550 -0.000 0.000 0.277 225 Y C 0.673 176.526 175.900 -0.079 0.000 1.144 225 Y CA -0.102 57.972 58.100 -0.043 0.000 1.221 225 Y CB 1.198 39.639 38.460 -0.032 0.000 1.163 225 Y HN 0.058 nan 8.280 nan 0.000 0.537 226 G N -1.353 107.455 108.800 0.013 0.000 3.291 226 G HA2 0.316 4.276 3.960 0.000 0.000 0.173 226 G HA3 0.316 4.276 3.960 0.000 0.000 0.173 226 G C -1.416 173.404 174.900 -0.133 0.000 1.099 226 G CA -0.711 44.353 45.100 -0.060 0.000 0.794 226 G HN 0.126 nan 8.290 nan 0.000 0.651 227 W N 1.202 122.555 121.300 0.088 0.000 2.359 227 W HA 0.620 5.280 4.660 0.000 0.000 0.344 227 W C 0.676 177.265 176.519 0.116 0.000 1.170 227 W CA -0.562 56.867 57.345 0.141 0.000 1.296 227 W CB 1.114 30.740 29.460 0.277 0.000 1.197 227 W HN 0.197 nan 8.180 nan 0.000 0.618 228 K N 0.000 120.627 120.400 0.378 0.000 2.780 228 K HA 0.000 4.320 4.320 0.000 0.000 0.191 228 K CA 0.000 56.416 56.287 0.214 0.000 0.838 228 K CB 0.000 32.582 32.500 0.137 0.000 1.064 228 K HN 0.000 nan 8.250 nan 0.000 0.543