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 2fgn_1_A DATA FIRST_RESID 1 DATA SEQUENCE WSAEDKHKEG VNSHLWIVNR AIDIMSRNTT LVKQDRVAQL NEWRTELENG DATA SEQUENCE IYAADTENPY YDNSTFASHF YDPDNGKTYI PFAKQAKETG AKYFKLAGES DATA SEQUENCE YKNKDMKQAF FYLGLSLHYL GDVNQPMHAA NFTNLSYPQG FHSKYENFVD DATA SEQUENCE TIKDNYKVTD GNGYWNWKGT NPEEWIHGAA VVAKQDYSGI VNDNTKDWFV DATA SEQUENCE KAAVSQEYAD KWRAEVTPMT GKRLMDAQRV TAGYIQLWFD TYG 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 1 W HA 0.000 nan 4.660 nan 0.000 0.303 1 W C 0.000 176.471 176.519 -0.080 0.000 1.175 1 W CA 0.000 57.155 57.345 -0.316 0.000 1.226 1 W CB 0.000 29.036 29.460 -0.706 0.000 1.126 2 S N 0.819 116.638 115.700 0.199 0.000 2.584 2 S HA 0.706 5.175 4.470 -0.001 0.000 0.270 2 S C 0.089 174.859 174.600 0.283 0.000 1.346 2 S CA 0.277 58.594 58.200 0.195 0.000 1.018 2 S CB 1.476 64.743 63.200 0.110 0.000 0.899 2 S HN 1.411 nan 8.310 nan 0.000 0.542 3 A N 0.995 123.986 122.820 0.284 0.000 3.368 3 A HA 0.359 4.679 4.320 -0.001 0.000 0.211 3 A C 0.799 178.577 177.584 0.322 0.000 1.004 3 A CA -0.591 51.640 52.037 0.324 0.000 1.059 3 A CB -0.026 19.198 19.000 0.374 0.000 1.298 3 A HN 0.708 nan 8.150 nan 0.000 0.613 4 E N 0.527 120.881 120.200 0.257 0.000 2.152 4 E HA -0.067 4.283 4.350 -0.001 0.000 0.192 4 E C -0.038 176.741 176.600 0.298 0.000 0.983 4 E CA 0.670 57.225 56.400 0.257 0.000 0.818 4 E CB 0.372 30.169 29.700 0.161 0.000 0.758 4 E HN 0.687 nan 8.360 nan 0.000 0.467 5 D N 0.380 120.898 120.400 0.196 0.000 2.375 5 D HA 0.092 4.731 4.640 -0.001 0.000 0.247 5 D C 0.660 176.866 176.300 -0.157 0.000 1.061 5 D CA -0.304 53.709 54.000 0.023 0.000 0.834 5 D CB 2.051 42.861 40.800 0.017 0.000 1.247 5 D HN -0.217 nan 8.370 nan 0.000 0.489 6 K N 1.854 121.869 120.400 -0.643 0.000 2.032 6 K HA -0.142 4.177 4.320 -0.001 0.000 0.209 6 K C 0.777 176.962 176.600 -0.691 0.000 1.048 6 K CA 1.306 56.983 56.287 -1.016 0.000 0.927 6 K CB 0.180 31.880 32.500 -1.334 0.000 0.712 6 K HN 0.487 nan 8.250 nan 0.000 0.441 7 H N -0.562 118.427 119.070 -0.136 0.000 2.567 7 H HA 0.298 4.854 4.556 -0.001 0.000 0.267 7 H C -0.694 174.621 175.328 -0.023 0.000 1.148 7 H CA -0.118 55.896 56.048 -0.057 0.000 1.031 7 H CB 0.622 30.348 29.762 -0.059 0.000 1.691 7 H HN 0.028 nan 8.280 nan 0.000 0.588 8 K N 0.561 120.994 120.400 0.056 0.000 2.422 8 K HA 0.256 4.576 4.320 -0.001 0.000 0.251 8 K C 0.441 177.081 176.600 0.068 0.000 0.933 8 K CA -0.491 55.830 56.287 0.058 0.000 0.798 8 K CB 2.536 35.060 32.500 0.040 0.000 1.238 8 K HN 0.072 nan 8.250 nan 0.000 0.428 9 E N 0.998 121.248 120.200 0.084 0.000 2.299 9 E HA -0.077 4.273 4.350 -0.001 0.000 0.193 9 E C 1.764 178.399 176.600 0.059 0.000 0.998 9 E CA 0.563 57.034 56.400 0.119 0.000 0.851 9 E CB 0.057 29.885 29.700 0.213 0.000 0.795 9 E HN 0.931 nan 8.360 nan 0.000 0.492 10 G N 1.940 110.759 108.800 0.033 0.000 2.732 10 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.222 10 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.222 10 G C 1.422 176.308 174.900 -0.023 0.000 1.203 10 G CA 1.837 46.934 45.100 -0.005 0.000 0.780 10 G HN 0.319 nan 8.290 nan 0.000 0.621 11 V N -2.691 117.231 119.914 0.013 0.000 2.854 11 V HA 0.506 4.626 4.120 -0.001 0.000 0.366 11 V C -0.191 175.941 176.094 0.064 0.000 1.322 11 V CA -0.534 61.780 62.300 0.022 0.000 1.243 11 V CB 0.417 32.267 31.823 0.045 0.000 1.337 11 V HN 0.251 nan 8.190 nan 0.000 0.585 12 N N 0.472 119.209 118.700 0.062 0.000 2.727 12 N HA 0.293 5.033 4.740 -0.001 0.000 0.252 12 N C 0.753 176.317 175.510 0.089 0.000 1.283 12 N CA 0.247 53.369 53.050 0.119 0.000 0.782 12 N CB 1.763 40.337 38.487 0.145 0.000 1.199 12 N HN 0.234 nan 8.380 nan 0.000 0.520 13 S N 0.628 116.331 115.700 0.006 0.000 2.400 13 S HA -0.115 4.355 4.470 -0.001 0.000 0.232 13 S C 1.484 176.016 174.600 -0.112 0.000 1.025 13 S CA 0.810 58.934 58.200 -0.126 0.000 0.993 13 S CB -0.184 62.864 63.200 -0.254 0.000 0.808 13 S HN 0.586 nan 8.310 nan 0.000 0.478 14 H N 0.346 119.415 119.070 -0.002 0.000 2.321 14 H HA -0.010 4.545 4.556 -0.001 0.000 0.300 14 H C 2.224 177.550 175.328 -0.003 0.000 1.087 14 H CA 1.425 57.442 56.048 -0.052 0.000 1.319 14 H CB -0.585 29.118 29.762 -0.099 0.000 1.379 14 H HN 0.270 nan 8.280 nan 0.000 0.501 15 L N 0.220 121.551 121.223 0.180 0.000 2.046 15 L HA -0.136 4.203 4.340 -0.001 0.000 0.208 15 L C 2.449 179.375 176.870 0.092 0.000 1.077 15 L CA 1.525 56.439 54.840 0.123 0.000 0.747 15 L CB -0.919 41.215 42.059 0.124 0.000 0.896 15 L HN 0.266 nan 8.230 nan 0.000 0.432 16 W N 0.379 121.634 121.300 -0.074 0.000 2.335 16 W HA -0.244 4.415 4.660 -0.001 0.000 0.311 16 W C 2.362 178.796 176.519 -0.143 0.000 1.213 16 W CA 2.500 59.778 57.345 -0.112 0.000 1.274 16 W CB -0.223 29.146 29.460 -0.152 0.000 1.148 16 W HN 0.173 nan 8.180 nan 0.000 0.498 17 I N -0.280 120.314 120.570 0.041 0.000 2.163 17 I HA -0.360 3.810 4.170 -0.001 0.000 0.243 17 I C 2.207 178.187 176.117 -0.229 0.000 1.085 17 I CA 1.592 62.788 61.300 -0.173 0.000 1.347 17 I CB -1.096 36.806 38.000 -0.164 0.000 1.044 17 I HN -0.156 nan 8.210 nan 0.000 0.408 18 V N 1.036 120.883 119.914 -0.112 0.000 2.343 18 V HA -0.313 3.807 4.120 -0.001 0.000 0.247 18 V C 1.994 178.014 176.094 -0.124 0.000 1.051 18 V CA 2.350 64.606 62.300 -0.073 0.000 1.036 18 V CB -0.956 30.865 31.823 -0.003 0.000 0.654 18 V HN 0.479 nan 8.190 nan 0.000 0.451 19 N N -0.377 118.220 118.700 -0.172 0.000 2.120 19 N HA -0.168 4.571 4.740 -0.001 0.000 0.188 19 N C 2.009 177.345 175.510 -0.291 0.000 1.024 19 N CA 0.916 53.847 53.050 -0.198 0.000 0.852 19 N CB -0.103 38.265 38.487 -0.199 0.000 1.003 19 N HN 0.321 nan 8.380 nan 0.000 0.424 20 R N 0.896 121.099 120.500 -0.495 0.000 2.092 20 R HA 0.033 4.373 4.340 -0.001 0.000 0.231 20 R C 2.106 178.221 176.300 -0.309 0.000 1.119 20 R CA 0.812 56.596 56.100 -0.528 0.000 0.970 20 R CB -0.822 28.929 30.300 -0.915 0.000 0.864 20 R HN 0.241 nan 8.270 nan 0.000 0.440 21 A N 1.138 123.811 122.820 -0.246 0.000 1.930 21 A HA -0.082 4.238 4.320 -0.001 0.000 0.217 21 A C 2.286 179.844 177.584 -0.042 0.000 1.175 21 A CA 1.048 53.006 52.037 -0.132 0.000 0.627 21 A CB -0.445 18.507 19.000 -0.080 0.000 0.815 21 A HN 0.181 nan 8.150 nan 0.000 0.443 22 I N -0.162 120.381 120.570 -0.045 0.000 2.315 22 I HA -0.211 3.958 4.170 -0.001 0.000 0.248 22 I C 1.657 177.765 176.117 -0.016 0.000 1.117 22 I CA 1.270 62.571 61.300 0.002 0.000 1.404 22 I CB -0.394 37.601 38.000 -0.010 0.000 1.071 22 I HN 0.224 nan 8.210 nan 0.000 0.419 23 D N 0.989 121.346 120.400 -0.072 0.000 2.144 23 D HA -0.124 4.516 4.640 -0.001 0.000 0.199 23 D C 2.238 178.521 176.300 -0.028 0.000 0.984 23 D CA 1.233 55.192 54.000 -0.069 0.000 0.834 23 D CB -0.128 40.599 40.800 -0.122 0.000 0.955 23 D HN 0.329 nan 8.370 nan 0.000 0.465 24 I N 0.287 120.843 120.570 -0.023 0.000 2.226 24 I HA -0.263 3.907 4.170 -0.001 0.000 0.245 24 I C 2.414 178.631 176.117 0.167 0.000 1.100 24 I CA 0.860 62.184 61.300 0.040 0.000 1.374 24 I CB -0.165 37.825 38.000 -0.016 0.000 1.057 24 I HN -0.019 nan 8.210 nan 0.000 0.413 25 M N -0.224 119.490 119.600 0.190 0.000 2.117 25 M HA -0.194 4.286 4.480 -0.001 0.000 0.262 25 M C 2.500 178.841 176.300 0.068 0.000 1.065 25 M CA 1.674 57.094 55.300 0.199 0.000 1.114 25 M CB -0.371 32.327 32.600 0.162 0.000 1.361 25 M HN 0.121 nan 8.290 nan 0.000 0.408 26 S N -0.048 115.672 115.700 0.034 0.000 2.382 26 S HA -0.074 4.396 4.470 -0.001 0.000 0.228 26 S C 1.830 176.433 174.600 0.005 0.000 1.027 26 S CA 1.064 59.264 58.200 -0.000 0.000 0.991 26 S CB -0.282 62.909 63.200 -0.016 0.000 0.823 26 S HN 0.417 nan 8.310 nan 0.000 0.469 27 R N 1.333 121.847 120.500 0.024 0.000 2.189 27 R HA 0.078 4.418 4.340 -0.001 0.000 0.218 27 R C 0.682 177.006 176.300 0.041 0.000 1.074 27 R CA 0.300 56.416 56.100 0.026 0.000 0.991 27 R CB -0.222 30.095 30.300 0.028 0.000 0.883 27 R HN 0.248 nan 8.270 nan 0.000 0.457 28 N N 1.433 120.170 118.700 0.062 0.000 2.401 28 N HA -0.038 4.701 4.740 -0.001 0.000 0.255 28 N C 0.261 175.755 175.510 -0.028 0.000 1.110 28 N CA 0.404 53.479 53.050 0.042 0.000 0.949 28 N CB 1.286 39.802 38.487 0.049 0.000 1.110 28 N HN 0.088 nan 8.380 nan 0.000 0.490 29 T N -0.965 113.576 114.554 -0.021 0.000 3.069 29 T HA 0.003 4.353 4.350 -0.001 0.000 0.252 29 T C 1.482 176.154 174.700 -0.047 0.000 1.053 29 T CA 0.505 62.584 62.100 -0.035 0.000 0.964 29 T CB -0.064 68.793 68.868 -0.018 0.000 1.005 29 T HN 0.478 nan 8.240 nan 0.000 0.532 30 T N 0.437 114.955 114.554 -0.059 0.000 3.034 30 T HA 0.223 4.573 4.350 -0.001 0.000 0.248 30 T C 1.395 176.030 174.700 -0.109 0.000 1.040 30 T CA 0.428 62.491 62.100 -0.063 0.000 1.107 30 T CB -0.228 68.620 68.868 -0.033 0.000 0.932 30 T HN 0.417 nan 8.240 nan 0.000 0.474 31 L N -0.996 120.110 121.223 -0.194 0.000 3.174 31 L HA 0.645 4.985 4.340 -0.001 0.000 0.283 31 L C -0.175 176.519 176.870 -0.292 0.000 1.187 31 L CA -0.627 54.062 54.840 -0.252 0.000 1.018 31 L CB 0.202 42.052 42.059 -0.349 0.000 1.433 31 L HN -0.085 nan 8.230 nan 0.000 0.593 32 V N 1.759 121.498 119.914 -0.293 0.000 2.407 32 V HA 0.330 4.450 4.120 -0.001 0.000 0.278 32 V C 0.250 176.249 176.094 -0.159 0.000 1.037 32 V CA -0.484 61.665 62.300 -0.252 0.000 0.900 32 V CB 1.311 32.985 31.823 -0.248 0.000 0.983 32 V HN 0.189 nan 8.190 nan 0.000 0.459 33 K N 4.399 124.710 120.400 -0.148 0.000 2.310 33 K HA 0.180 4.500 4.320 -0.001 0.000 0.290 33 K C 0.736 177.255 176.600 -0.135 0.000 1.077 33 K CA -0.403 55.812 56.287 -0.120 0.000 0.922 33 K CB 0.797 33.233 32.500 -0.107 0.000 1.057 33 K HN 0.523 nan 8.250 nan 0.000 0.479 34 Q N 1.430 121.171 119.800 -0.099 0.000 2.439 34 Q HA -0.191 4.148 4.340 -0.001 0.000 0.211 34 Q C 1.003 176.948 176.000 -0.091 0.000 0.978 34 Q CA 1.268 57.018 55.803 -0.089 0.000 0.897 34 Q CB -0.094 28.607 28.738 -0.061 0.000 0.956 34 Q HN 0.625 nan 8.270 nan 0.000 0.483 35 D N 0.338 120.684 120.400 -0.089 0.000 2.312 35 D HA -0.080 4.560 4.640 -0.001 0.000 0.211 35 D C 1.619 177.856 176.300 -0.105 0.000 0.964 35 D CA 0.527 54.490 54.000 -0.061 0.000 0.877 35 D CB 0.269 41.056 40.800 -0.022 0.000 0.924 35 D HN 0.130 nan 8.370 nan 0.000 0.515 36 R N -0.530 119.809 120.500 -0.268 0.000 2.073 36 R HA -0.027 4.313 4.340 -0.001 0.000 0.229 36 R C 2.259 178.397 176.300 -0.270 0.000 1.120 36 R CA 0.916 56.641 56.100 -0.626 0.000 0.967 36 R CB -0.246 29.406 30.300 -1.080 0.000 0.862 36 R HN 0.136 nan 8.270 nan 0.000 0.436 37 V N 1.146 120.969 119.914 -0.151 0.000 2.427 37 V HA -0.214 3.906 4.120 -0.001 0.000 0.248 37 V C 2.417 178.491 176.094 -0.033 0.000 1.051 37 V CA 1.899 64.171 62.300 -0.047 0.000 1.048 37 V CB -0.606 31.191 31.823 -0.044 0.000 0.666 37 V HN 0.394 nan 8.190 nan 0.000 0.456 38 A N -0.692 122.102 122.820 -0.043 0.000 1.933 38 A HA -0.279 4.041 4.320 -0.001 0.000 0.218 38 A C 2.179 179.746 177.584 -0.027 0.000 1.175 38 A CA 1.880 53.893 52.037 -0.039 0.000 0.628 38 A CB -0.408 18.573 19.000 -0.031 0.000 0.814 38 A HN 0.636 nan 8.150 nan 0.000 0.444 39 Q N -0.518 119.316 119.800 0.056 0.000 2.079 39 Q HA -0.033 4.307 4.340 -0.001 0.000 0.200 39 Q C 2.064 178.015 176.000 -0.082 0.000 0.974 39 Q CA 1.241 57.134 55.803 0.151 0.000 0.840 39 Q CB -0.310 28.723 28.738 0.491 0.000 0.898 39 Q HN 0.663 nan 8.270 nan 0.000 0.430 40 L N 0.580 121.785 121.223 -0.031 0.000 2.083 40 L HA -0.227 4.112 4.340 -0.001 0.000 0.209 40 L C 1.788 178.569 176.870 -0.148 0.000 1.083 40 L CA 1.326 56.089 54.840 -0.129 0.000 0.752 40 L CB -0.367 41.750 42.059 0.096 0.000 0.899 40 L HN 0.286 nan 8.230 nan 0.000 0.433 41 N N -0.748 117.886 118.700 -0.110 0.000 2.216 41 N HA -0.200 4.540 4.740 -0.001 0.000 0.183 41 N C 1.803 177.192 175.510 -0.202 0.000 1.017 41 N CA 0.712 53.689 53.050 -0.121 0.000 0.861 41 N CB 0.065 38.495 38.487 -0.096 0.000 0.986 41 N HN 0.340 nan 8.380 nan 0.000 0.428 42 E N 0.112 120.140 120.200 -0.287 0.000 2.110 42 E HA -0.163 4.187 4.350 -0.001 0.000 0.193 42 E C 0.155 176.316 176.600 -0.732 0.000 0.988 42 E CA 0.981 57.061 56.400 -0.533 0.000 0.804 42 E CB 0.030 29.345 29.700 -0.642 0.000 0.745 42 E HN 0.455 nan 8.360 nan 0.000 0.458 43 W N 0.768 121.915 121.300 -0.255 0.000 2.937 43 W HA 0.357 5.016 4.660 -0.001 0.000 0.435 43 W C 1.623 178.048 176.519 -0.157 0.000 0.912 43 W CA -0.817 56.401 57.345 -0.212 0.000 2.209 43 W CB 0.295 29.561 29.460 -0.323 0.000 1.144 43 W HN 0.030 nan 8.180 nan 0.000 0.762 44 R N 0.026 120.508 120.500 -0.029 0.000 2.105 44 R HA -0.146 4.194 4.340 -0.001 0.000 0.239 44 R C 1.681 178.031 176.300 0.083 0.000 1.135 44 R CA 2.151 58.258 56.100 0.011 0.000 0.967 44 R CB -0.325 29.953 30.300 -0.037 0.000 0.861 44 R HN 0.035 nan 8.270 nan 0.000 0.442 45 T N 0.786 115.378 114.554 0.063 0.000 2.684 45 T HA -0.141 4.209 4.350 -0.001 0.000 0.267 45 T C 1.401 176.236 174.700 0.224 0.000 1.036 45 T CA 1.868 64.030 62.100 0.103 0.000 1.148 45 T CB -0.189 68.697 68.868 0.031 0.000 0.863 45 T HN 0.374 nan 8.240 nan 0.000 0.436 46 E N 0.806 121.155 120.200 0.247 0.000 2.072 46 E HA -0.014 4.336 4.350 -0.001 0.000 0.191 46 E C 2.005 178.773 176.600 0.280 0.000 0.985 46 E CA 0.401 56.980 56.400 0.299 0.000 0.801 46 E CB -0.553 29.354 29.700 0.344 0.000 0.750 46 E HN 0.253 nan 8.360 nan 0.000 0.452 47 L N 1.256 122.618 121.223 0.232 0.000 2.012 47 L HA -0.222 4.117 4.340 -0.001 0.000 0.210 47 L C 1.837 178.764 176.870 0.094 0.000 1.073 47 L CA 1.930 56.858 54.840 0.148 0.000 0.748 47 L CB -0.244 41.893 42.059 0.130 0.000 0.891 47 L HN 0.100 nan 8.230 nan 0.000 0.431 48 E N -0.719 119.568 120.200 0.144 0.000 2.106 48 E HA -0.197 4.153 4.350 -0.001 0.000 0.192 48 E C 1.964 178.627 176.600 0.104 0.000 0.984 48 E CA 1.285 57.763 56.400 0.130 0.000 0.806 48 E CB -0.213 29.627 29.700 0.233 0.000 0.750 48 E HN 0.659 nan 8.360 nan 0.000 0.458 49 N N 0.024 118.837 118.700 0.187 0.000 2.104 49 N HA -0.146 4.593 4.740 -0.001 0.000 0.190 49 N C 2.016 177.624 175.510 0.162 0.000 1.024 49 N CA 0.809 54.003 53.050 0.239 0.000 0.853 49 N CB -0.165 38.536 38.487 0.357 0.000 1.008 49 N HN 0.128 nan 8.380 nan 0.000 0.424 50 G N 1.369 110.125 108.800 -0.074 0.000 2.418 50 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.217 50 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.217 50 G C 1.485 176.128 174.900 -0.429 0.000 1.158 50 G CA 0.425 45.107 45.100 -0.696 0.000 0.771 50 G HN 0.194 nan 8.290 nan 0.000 0.545 51 I N -0.894 119.576 120.570 -0.167 0.000 2.286 51 I HA -0.167 4.002 4.170 -0.001 0.000 0.248 51 I C 2.438 178.569 176.117 0.024 0.000 1.115 51 I CA 1.104 62.380 61.300 -0.041 0.000 1.392 51 I CB -0.183 37.853 38.000 0.061 0.000 1.065 51 I HN 0.225 nan 8.210 nan 0.000 0.418 52 Y N 1.330 121.574 120.300 -0.094 0.000 2.337 52 Y HA -0.018 4.531 4.550 -0.001 0.000 0.293 52 Y C 2.465 178.308 175.900 -0.096 0.000 1.123 52 Y CA 0.840 58.904 58.100 -0.059 0.000 1.201 52 Y CB -0.201 38.213 38.460 -0.076 0.000 1.011 52 Y HN 0.075 nan 8.280 nan 0.000 0.545 53 A N 0.434 123.163 122.820 -0.151 0.000 1.972 53 A HA -0.080 4.240 4.320 -0.001 0.000 0.219 53 A C 2.410 179.823 177.584 -0.285 0.000 1.169 53 A CA 1.505 53.425 52.037 -0.196 0.000 0.635 53 A CB -1.344 17.596 19.000 -0.099 0.000 0.810 53 A HN 0.549 nan 8.150 nan 0.000 0.446 54 A N 0.043 122.559 122.820 -0.506 0.000 1.917 54 A HA -0.227 4.093 4.320 -0.001 0.000 0.219 54 A C 1.576 179.141 177.584 -0.032 0.000 1.182 54 A CA 2.055 53.786 52.037 -0.509 0.000 0.633 54 A CB -0.468 17.621 19.000 -1.518 0.000 0.819 54 A HN 0.425 nan 8.150 nan 0.000 0.448 55 D N -1.755 118.597 120.400 -0.079 0.000 2.349 55 D HA 0.063 4.703 4.640 -0.001 0.000 0.214 55 D C 1.428 177.818 176.300 0.150 0.000 1.063 55 D CA 1.287 55.469 54.000 0.303 0.000 0.847 55 D CB 0.222 41.222 40.800 0.333 0.000 0.933 55 D HN 0.635 nan 8.370 nan 0.000 0.513 56 T N -2.922 111.469 114.554 -0.271 0.000 3.004 56 T HA 0.179 4.528 4.350 -0.001 0.000 0.266 56 T C 0.448 174.607 174.700 -0.902 0.000 0.986 56 T CA -0.400 61.424 62.100 -0.460 0.000 0.902 56 T CB 0.693 69.274 68.868 -0.479 0.000 1.118 56 T HN 0.221 nan 8.240 nan 0.000 0.522 57 E N 0.481 120.049 120.200 -1.052 0.000 2.423 57 E HA 0.381 4.731 4.350 -0.001 0.000 0.280 57 E C -1.709 174.572 176.600 -0.532 0.000 1.030 57 E CA -1.125 54.743 56.400 -0.886 0.000 0.812 57 E CB 0.658 30.212 29.700 -0.244 0.000 1.313 57 E HN 0.130 nan 8.360 nan 0.000 0.456 58 N N 1.283 119.847 118.700 -0.227 0.000 2.503 58 N HA 0.133 4.873 4.740 -0.001 0.000 0.267 58 N C -1.587 173.671 175.510 -0.421 0.000 1.214 58 N CA -1.290 51.710 53.050 -0.083 0.000 0.959 58 N CB 0.904 39.412 38.487 0.036 0.000 1.142 58 N HN 0.441 nan 8.380 nan 0.000 0.455 59 P HA -0.042 nan 4.420 nan 0.000 0.245 59 P C 0.291 177.585 177.300 -0.010 0.000 1.206 59 P CA 0.770 63.758 63.100 -0.187 0.000 0.781 59 P CB 0.165 31.798 31.700 -0.112 0.000 0.994 60 Y N 0.843 121.292 120.300 0.248 0.000 2.139 60 Y HA -0.220 4.330 4.550 -0.001 0.000 0.282 60 Y C 2.379 178.574 175.900 0.492 0.000 1.179 60 Y CA 1.345 59.650 58.100 0.342 0.000 1.161 60 Y CB -2.276 36.271 38.460 0.146 0.000 0.970 60 Y HN 0.115 nan 8.280 nan 0.000 0.511 61 Y N -0.368 120.035 120.300 0.172 0.000 2.493 61 Y HA 0.295 4.844 4.550 -0.001 0.000 0.275 61 Y C -0.362 175.358 175.900 -0.301 0.000 1.183 61 Y CA -1.550 56.439 58.100 -0.184 0.000 1.258 61 Y CB -1.392 36.755 38.460 -0.521 0.000 1.108 61 Y HN 0.141 nan 8.280 nan 0.000 0.521 62 D N 2.102 122.572 120.400 0.116 0.000 2.802 62 D HA -0.316 4.323 4.640 -0.001 0.000 0.229 62 D C -0.437 175.706 176.300 -0.262 0.000 1.203 62 D CA 1.274 55.254 54.000 -0.032 0.000 0.712 62 D CB -1.644 39.167 40.800 0.019 0.000 0.973 62 D HN 0.809 nan 8.370 nan 0.000 0.407 63 N N -0.567 117.943 118.700 -0.316 0.000 2.727 63 N HA -0.276 4.464 4.740 -0.001 0.000 0.249 63 N C -0.178 174.910 175.510 -0.703 0.000 1.048 63 N CA 0.605 53.401 53.050 -0.423 0.000 0.714 63 N CB -0.764 37.612 38.487 -0.184 0.000 0.959 63 N HN 0.401 nan 8.380 nan 0.000 0.544 64 S N -3.348 111.466 115.700 -1.476 0.000 3.476 64 S HA -0.250 4.220 4.470 -0.001 0.000 0.309 64 S C 1.384 175.649 174.600 -0.557 0.000 1.222 64 S CA 1.489 58.962 58.200 -1.212 0.000 0.922 64 S CB -1.722 61.122 63.200 -0.593 0.000 1.023 64 S HN 0.849 nan 8.310 nan 0.000 0.591 65 T N -2.729 111.557 114.554 -0.446 0.000 3.014 65 T HA 0.357 4.706 4.350 -0.001 0.000 0.250 65 T C 0.766 175.627 174.700 0.268 0.000 1.060 65 T CA 0.532 62.630 62.100 -0.003 0.000 1.040 65 T CB -0.438 68.400 68.868 -0.050 0.000 0.971 65 T HN 0.521 nan 8.240 nan 0.000 0.497 66 F N 0.831 120.783 119.950 0.003 0.000 3.100 66 F HA -0.280 4.246 4.527 -0.001 0.000 0.284 66 F C 1.789 177.822 175.800 0.389 0.000 0.875 66 F CA -0.018 57.996 58.000 0.023 0.000 1.039 66 F CB -2.132 36.863 39.000 -0.009 0.000 1.111 66 F HN 0.396 nan 8.300 nan 0.000 0.575 67 A N 0.288 123.337 122.820 0.381 0.000 1.917 67 A HA -0.250 4.070 4.320 -0.001 0.000 0.219 67 A C 2.258 180.165 177.584 0.538 0.000 1.182 67 A CA 2.268 54.488 52.037 0.305 0.000 0.633 67 A CB -0.919 18.078 19.000 -0.006 0.000 0.819 67 A HN 0.790 nan 8.150 nan 0.000 0.448 68 S N -0.926 115.127 115.700 0.588 0.000 2.595 68 S HA -0.122 4.348 4.470 -0.001 0.000 0.235 68 S C 1.174 176.290 174.600 0.860 0.000 0.974 68 S CA 0.959 59.528 58.200 0.616 0.000 0.942 68 S CB -0.933 62.570 63.200 0.505 0.000 0.766 68 S HN 0.783 nan 8.310 nan 0.000 0.536 69 H N -0.596 118.942 119.070 0.780 0.000 2.539 69 H HA 0.330 4.886 4.556 -0.001 0.000 0.269 69 H C -0.691 174.957 175.328 0.533 0.000 0.980 69 H CA -0.181 56.286 56.048 0.700 0.000 1.152 69 H CB 0.146 30.286 29.762 0.630 0.000 1.407 69 H HN 0.405 nan 8.280 nan 0.000 0.564 70 F N 0.484 120.801 119.950 0.611 0.000 2.556 70 F HA 0.356 4.883 4.527 -0.001 0.000 0.327 70 F C -0.629 175.441 175.800 0.449 0.000 1.059 70 F CA -1.184 57.097 58.000 0.469 0.000 0.953 70 F CB 1.607 40.824 39.000 0.361 0.000 1.227 70 F HN -0.097 nan 8.300 nan 0.000 0.478 71 Y N 1.710 122.237 120.300 0.379 0.000 2.262 71 Y HA 0.217 4.767 4.550 -0.001 0.000 0.317 71 Y C -1.725 174.285 175.900 0.183 0.000 1.230 71 Y CA -1.224 57.029 58.100 0.254 0.000 1.166 71 Y CB 0.807 39.399 38.460 0.221 0.000 1.254 71 Y HN 0.600 nan 8.280 nan 0.000 0.405 72 D N 8.809 128.957 120.400 -0.420 0.000 2.317 72 D HA 0.297 4.936 4.640 -0.001 0.000 0.234 72 D C -1.861 174.033 176.300 -0.677 0.000 1.112 72 D CA -2.302 51.478 54.000 -0.368 0.000 0.840 72 D CB 2.234 42.918 40.800 -0.193 0.000 1.078 72 D HN 0.376 nan 8.370 nan 0.000 0.486 73 P HA -0.098 nan 4.420 nan 0.000 0.222 73 P C 0.483 177.769 177.300 -0.024 0.000 1.147 73 P CA 0.708 63.680 63.100 -0.214 0.000 0.790 73 P CB 0.678 32.263 31.700 -0.191 0.000 0.780 74 D N 0.205 120.553 120.400 -0.087 0.000 2.194 74 D HA -0.072 4.568 4.640 -0.001 0.000 0.204 74 D C 1.322 177.599 176.300 -0.038 0.000 0.964 74 D CA 1.106 55.086 54.000 -0.033 0.000 0.846 74 D CB -0.234 40.538 40.800 -0.047 0.000 0.962 74 D HN 0.396 nan 8.370 nan 0.000 0.490 75 N N -1.163 117.485 118.700 -0.087 0.000 2.159 75 N HA 0.107 4.847 4.740 -0.001 0.000 0.217 75 N C 1.263 176.731 175.510 -0.070 0.000 1.223 75 N CA 0.611 53.622 53.050 -0.066 0.000 0.896 75 N CB 0.310 38.755 38.487 -0.071 0.000 1.064 75 N HN 0.016 nan 8.380 nan 0.000 0.518 76 G N 0.265 108.971 108.800 -0.157 0.000 2.225 76 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.267 76 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.267 76 G C -0.451 174.428 174.900 -0.035 0.000 1.024 76 G CA 0.746 45.778 45.100 -0.113 0.000 0.784 76 G HN 0.540 nan 8.290 nan 0.000 0.507 77 K N -0.920 119.407 120.400 -0.122 0.000 2.350 77 K HA 0.721 5.041 4.320 -0.001 0.000 0.241 77 K C 0.286 176.908 176.600 0.036 0.000 0.994 77 K CA -0.393 55.886 56.287 -0.013 0.000 0.839 77 K CB 1.847 34.312 32.500 -0.057 0.000 1.244 77 K HN 0.107 nan 8.250 nan 0.000 0.443 78 T N -0.811 113.798 114.554 0.091 0.000 2.880 78 T HA 0.142 4.492 4.350 -0.001 0.000 0.279 78 T C 0.837 175.563 174.700 0.043 0.000 0.990 78 T CA -0.329 61.874 62.100 0.171 0.000 0.938 78 T CB 0.203 69.200 68.868 0.215 0.000 1.206 78 T HN 0.611 nan 8.240 nan 0.000 0.573 79 Y N 0.347 120.570 120.300 -0.128 0.000 2.583 79 Y HA 0.486 5.035 4.550 -0.001 0.000 0.293 79 Y C 0.295 176.086 175.900 -0.181 0.000 1.157 79 Y CA -0.083 57.889 58.100 -0.213 0.000 1.315 79 Y CB -0.443 37.779 38.460 -0.397 0.000 1.021 79 Y HN 0.265 nan 8.280 nan 0.000 0.536 80 I N 3.371 123.563 120.570 -0.631 0.000 2.362 80 I HA 0.337 4.507 4.170 -0.001 0.000 0.289 80 I C -2.394 173.540 176.117 -0.304 0.000 0.994 80 I CA -2.457 58.538 61.300 -0.509 0.000 1.158 80 I CB 1.395 39.037 38.000 -0.597 0.000 1.315 80 I HN -0.131 nan 8.210 nan 0.000 0.451 81 P HA 0.009 nan 4.420 nan 0.000 0.261 81 P C -0.288 176.771 177.300 -0.402 0.000 1.173 81 P CA 0.377 63.157 63.100 -0.533 0.000 0.760 81 P CB 0.040 31.373 31.700 -0.611 0.000 0.783 82 F N -0.919 119.006 119.950 -0.041 0.000 2.825 82 F HA -0.275 4.252 4.527 -0.001 0.000 0.358 82 F C 0.981 176.767 175.800 -0.024 0.000 0.639 82 F CA 0.720 58.703 58.000 -0.027 0.000 1.153 82 F CB -2.404 36.578 39.000 -0.029 0.000 1.610 82 F HN 0.345 nan 8.300 nan 0.000 0.305 83 A N 0.294 123.149 122.820 0.059 0.000 2.286 83 A HA 0.610 4.930 4.320 -0.001 0.000 0.286 83 A C 0.696 178.325 177.584 0.075 0.000 1.097 83 A CA -0.662 51.403 52.037 0.046 0.000 0.821 83 A CB 0.638 19.618 19.000 -0.034 0.000 1.076 83 A HN 0.074 nan 8.150 nan 0.000 0.490 84 K N 0.909 121.362 120.400 0.089 0.000 2.355 84 K HA 0.234 4.553 4.320 -0.001 0.000 0.270 84 K C 0.041 176.738 176.600 0.160 0.000 1.003 84 K CA 0.108 56.458 56.287 0.104 0.000 0.957 84 K CB 0.732 33.280 32.500 0.080 0.000 0.939 84 K HN 0.818 nan 8.250 nan 0.000 0.482 85 Q N -0.013 119.898 119.800 0.184 0.000 2.385 85 Q HA 0.586 4.926 4.340 -0.001 0.000 0.262 85 Q C 0.747 176.888 176.000 0.235 0.000 1.050 85 Q CA -0.610 55.368 55.803 0.291 0.000 0.903 85 Q CB 0.314 29.295 28.738 0.405 0.000 1.325 85 Q HN 0.431 nan 8.270 nan 0.000 0.485 86 A N 0.036 123.057 122.820 0.334 0.000 1.969 86 A HA -0.180 4.139 4.320 -0.001 0.000 0.218 86 A C 1.909 179.500 177.584 0.011 0.000 1.169 86 A CA 1.810 53.991 52.037 0.240 0.000 0.635 86 A CB -0.559 18.683 19.000 0.404 0.000 0.810 86 A HN 0.729 nan 8.150 nan 0.000 0.445 87 K N 0.354 120.645 120.400 -0.181 0.000 2.001 87 K HA -0.207 4.112 4.320 -0.001 0.000 0.208 87 K C 2.104 178.615 176.600 -0.149 0.000 1.048 87 K CA 1.672 57.759 56.287 -0.334 0.000 0.932 87 K CB -0.248 31.782 32.500 -0.784 0.000 0.715 87 K HN 0.737 nan 8.250 nan 0.000 0.437 88 E N -0.560 119.581 120.200 -0.098 0.000 2.150 88 E HA -0.135 4.215 4.350 -0.001 0.000 0.193 88 E C 1.582 178.096 176.600 -0.143 0.000 0.985 88 E CA 1.540 57.892 56.400 -0.080 0.000 0.814 88 E CB -0.279 29.401 29.700 -0.034 0.000 0.752 88 E HN 0.182 nan 8.360 nan 0.000 0.466 89 T N 0.777 115.216 114.554 -0.192 0.000 2.770 89 T HA -0.027 4.323 4.350 -0.001 0.000 0.263 89 T C 1.934 176.404 174.700 -0.383 0.000 1.039 89 T CA 1.213 63.088 62.100 -0.374 0.000 1.142 89 T CB -0.503 68.051 68.868 -0.524 0.000 0.868 89 T HN 0.468 nan 8.240 nan 0.000 0.435 90 G N 1.195 109.852 108.800 -0.239 0.000 2.418 90 G HA2 -0.051 3.909 3.960 -0.001 0.000 0.217 90 G HA3 -0.051 3.909 3.960 -0.001 0.000 0.217 90 G C 1.818 176.810 174.900 0.153 0.000 1.158 90 G CA 0.886 46.028 45.100 0.070 0.000 0.771 90 G HN 0.569 nan 8.290 nan 0.000 0.545 91 A N 0.696 123.545 122.820 0.049 0.000 1.930 91 A HA 0.017 4.337 4.320 -0.001 0.000 0.217 91 A C 2.190 179.802 177.584 0.046 0.000 1.175 91 A CA 2.077 54.154 52.037 0.068 0.000 0.627 91 A CB -0.419 18.578 19.000 -0.004 0.000 0.815 91 A HN 0.416 nan 8.150 nan 0.000 0.443 92 K N -1.384 118.936 120.400 -0.133 0.000 2.020 92 K HA -0.223 4.097 4.320 -0.001 0.000 0.212 92 K C 1.702 178.115 176.600 -0.311 0.000 1.050 92 K CA 2.063 58.172 56.287 -0.296 0.000 0.929 92 K CB -0.391 31.771 32.500 -0.562 0.000 0.714 92 K HN 0.489 nan 8.250 nan 0.000 0.443 93 Y N -0.493 119.794 120.300 -0.022 0.000 2.439 93 Y HA -0.070 4.480 4.550 -0.001 0.000 0.292 93 Y C 1.942 177.855 175.900 0.022 0.000 1.130 93 Y CA 0.567 58.632 58.100 -0.059 0.000 1.254 93 Y CB -0.449 38.026 38.460 0.025 0.000 1.000 93 Y HN 0.135 nan 8.280 nan 0.000 0.554 94 F N 1.081 121.086 119.950 0.092 0.000 2.146 94 F HA -0.173 4.354 4.527 -0.001 0.000 0.298 94 F C 1.996 177.851 175.800 0.091 0.000 1.096 94 F CA 1.678 59.734 58.000 0.093 0.000 1.275 94 F CB -0.123 38.950 39.000 0.122 0.000 1.008 94 F HN -0.146 nan 8.300 nan 0.000 0.480 95 K N 0.173 120.740 120.400 0.279 0.000 2.062 95 K HA -0.087 4.232 4.320 -0.001 0.000 0.205 95 K C 2.099 178.626 176.600 -0.122 0.000 1.051 95 K CA 1.534 57.887 56.287 0.111 0.000 0.941 95 K CB -0.397 32.187 32.500 0.141 0.000 0.719 95 K HN 0.317 nan 8.250 nan 0.000 0.440 96 L N 0.811 121.951 121.223 -0.138 0.000 2.046 96 L HA -0.214 4.125 4.340 -0.001 0.000 0.208 96 L C 2.623 179.425 176.870 -0.113 0.000 1.077 96 L CA 1.168 55.879 54.840 -0.216 0.000 0.747 96 L CB -0.611 41.126 42.059 -0.536 0.000 0.896 96 L HN 0.232 nan 8.230 nan 0.000 0.432 97 A N 0.280 123.067 122.820 -0.055 0.000 1.877 97 A HA -0.153 4.167 4.320 -0.001 0.000 0.216 97 A C 2.408 179.946 177.584 -0.076 0.000 1.186 97 A CA 1.842 53.894 52.037 0.024 0.000 0.620 97 A CB -1.341 17.579 19.000 -0.133 0.000 0.822 97 A HN 0.445 nan 8.150 nan 0.000 0.443 98 G N -0.448 108.034 108.800 -0.530 0.000 2.446 98 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.217 98 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.217 98 G C 1.414 175.806 174.900 -0.846 0.000 1.168 98 G CA 1.078 45.163 45.100 -1.692 0.000 0.771 98 G HN 0.669 nan 8.290 nan 0.000 0.551 99 E N 0.470 120.390 120.200 -0.467 0.000 2.077 99 E HA -0.087 4.262 4.350 -0.001 0.000 0.193 99 E C 2.909 179.451 176.600 -0.097 0.000 0.989 99 E CA 1.226 57.526 56.400 -0.167 0.000 0.800 99 E CB -0.135 29.512 29.700 -0.088 0.000 0.746 99 E HN 0.351 nan 8.360 nan 0.000 0.452 100 S N 0.207 115.870 115.700 -0.063 0.000 2.368 100 S HA -0.186 4.284 4.470 -0.001 0.000 0.225 100 S C 1.736 176.311 174.600 -0.042 0.000 1.030 100 S CA 1.006 59.198 58.200 -0.014 0.000 0.999 100 S CB -0.374 62.862 63.200 0.060 0.000 0.844 100 S HN 0.337 nan 8.310 nan 0.000 0.459 101 Y N 2.429 122.607 120.300 -0.204 0.000 2.128 101 Y HA -0.171 4.378 4.550 -0.001 0.000 0.284 101 Y C 2.052 177.853 175.900 -0.165 0.000 1.154 101 Y CA 1.611 59.575 58.100 -0.226 0.000 1.149 101 Y CB -0.223 37.996 38.460 -0.401 0.000 0.976 101 Y HN 0.117 nan 8.280 nan 0.000 0.505 102 K N -0.474 119.868 120.400 -0.097 0.000 2.211 102 K HA -0.177 4.143 4.320 -0.001 0.000 0.203 102 K C 1.354 177.883 176.600 -0.119 0.000 1.050 102 K CA 1.256 57.479 56.287 -0.107 0.000 0.945 102 K CB -0.247 32.249 32.500 -0.007 0.000 0.732 102 K HN 0.238 nan 8.250 nan 0.000 0.451 103 N N 0.818 119.457 118.700 -0.102 0.000 2.314 103 N HA -0.034 4.706 4.740 -0.001 0.000 0.200 103 N C -0.587 174.863 175.510 -0.100 0.000 1.135 103 N CA 0.272 53.274 53.050 -0.079 0.000 0.835 103 N CB 0.223 38.682 38.487 -0.047 0.000 0.989 103 N HN -0.138 nan 8.380 nan 0.000 0.478 104 K N -0.132 120.170 120.400 -0.163 0.000 3.209 104 K HA -0.158 4.162 4.320 -0.001 0.000 0.289 104 K C -1.387 175.127 176.600 -0.143 0.000 1.191 104 K CA 0.818 57.004 56.287 -0.168 0.000 0.851 104 K CB -1.811 30.624 32.500 -0.108 0.000 1.242 104 K HN 0.361 nan 8.250 nan 0.000 0.480 105 D N 0.721 121.041 120.400 -0.133 0.000 2.524 105 D HA 0.110 4.750 4.640 -0.001 0.000 0.222 105 D C 1.284 177.469 176.300 -0.191 0.000 1.142 105 D CA -0.308 53.616 54.000 -0.127 0.000 0.973 105 D CB 0.613 41.375 40.800 -0.064 0.000 1.025 105 D HN -0.043 nan 8.370 nan 0.000 0.519 106 M N 0.624 120.009 119.600 -0.358 0.000 2.117 106 M HA -0.117 4.363 4.480 -0.001 0.000 0.262 106 M C 1.761 177.786 176.300 -0.460 0.000 1.065 106 M CA 1.354 56.302 55.300 -0.586 0.000 1.114 106 M CB -0.554 31.170 32.600 -1.461 0.000 1.361 106 M HN 0.168 nan 8.290 nan 0.000 0.408 107 K N -0.099 120.059 120.400 -0.403 0.000 2.057 107 K HA -0.217 4.103 4.320 -0.001 0.000 0.207 107 K C 2.163 178.750 176.600 -0.022 0.000 1.049 107 K CA 1.465 57.702 56.287 -0.083 0.000 0.931 107 K CB -0.210 32.283 32.500 -0.012 0.000 0.714 107 K HN 0.216 nan 8.250 nan 0.000 0.440 108 Q N 0.820 120.574 119.800 -0.076 0.000 2.050 108 Q HA -0.128 4.212 4.340 -0.001 0.000 0.202 108 Q C 1.905 177.908 176.000 0.007 0.000 0.980 108 Q CA 1.860 57.625 55.803 -0.064 0.000 0.840 108 Q CB -0.238 28.497 28.738 -0.004 0.000 0.898 108 Q HN 0.316 nan 8.270 nan 0.000 0.424 109 A N -0.364 122.439 122.820 -0.030 0.000 1.851 109 A HA -0.178 4.141 4.320 -0.001 0.000 0.216 109 A C 1.845 179.248 177.584 -0.302 0.000 1.195 109 A CA 1.732 53.703 52.037 -0.110 0.000 0.622 109 A CB -1.075 17.822 19.000 -0.173 0.000 0.831 109 A HN 0.502 nan 8.150 nan 0.000 0.444 110 F N -1.665 118.252 119.950 -0.055 0.000 2.407 110 F HA 0.029 4.556 4.527 -0.001 0.000 0.299 110 F C 1.853 177.606 175.800 -0.078 0.000 1.097 110 F CA 0.730 58.664 58.000 -0.110 0.000 1.422 110 F CB -0.512 38.501 39.000 0.021 0.000 1.067 110 F HN 0.371 nan 8.300 nan 0.000 0.539 111 F N -0.364 119.554 119.950 -0.052 0.000 2.113 111 F HA -0.230 4.296 4.527 -0.001 0.000 0.297 111 F C 2.084 177.758 175.800 -0.210 0.000 1.103 111 F CA 1.606 59.511 58.000 -0.159 0.000 1.248 111 F CB -0.876 37.949 39.000 -0.292 0.000 0.999 111 F HN -0.100 nan 8.300 nan 0.000 0.475 112 Y N 0.010 120.200 120.300 -0.183 0.000 2.293 112 Y HA -0.135 4.415 4.550 -0.001 0.000 0.291 112 Y C 2.232 177.938 175.900 -0.323 0.000 1.137 112 Y CA 1.151 59.083 58.100 -0.280 0.000 1.202 112 Y CB -1.089 37.371 38.460 0.000 0.000 0.990 112 Y HN 0.200 nan 8.280 nan 0.000 0.537 113 L N -0.143 120.917 121.223 -0.272 0.000 2.046 113 L HA -0.039 4.300 4.340 -0.001 0.000 0.208 113 L C 2.420 179.131 176.870 -0.264 0.000 1.077 113 L CA 2.145 56.690 54.840 -0.492 0.000 0.747 113 L CB -1.218 40.283 42.059 -0.931 0.000 0.896 113 L HN 0.174 nan 8.230 nan 0.000 0.432 114 G N -0.450 108.209 108.800 -0.236 0.000 2.440 114 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.218 114 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.218 114 G C 1.633 176.401 174.900 -0.220 0.000 1.154 114 G CA 1.152 46.140 45.100 -0.186 0.000 0.767 114 G HN 0.432 nan 8.290 nan 0.000 0.552 115 L N 0.351 121.343 121.223 -0.384 0.000 1.994 115 L HA -0.095 4.245 4.340 -0.001 0.000 0.208 115 L C 3.129 180.038 176.870 0.065 0.000 1.071 115 L CA 1.410 56.026 54.840 -0.373 0.000 0.745 115 L CB -0.493 41.121 42.059 -0.741 0.000 0.892 115 L HN 0.333 nan 8.230 nan 0.000 0.431 116 S N -0.067 115.741 115.700 0.179 0.000 2.370 116 S HA -0.168 4.302 4.470 -0.001 0.000 0.226 116 S C 1.981 176.785 174.600 0.341 0.000 1.033 116 S CA 1.281 59.716 58.200 0.392 0.000 1.011 116 S CB -0.250 63.191 63.200 0.403 0.000 0.852 116 S HN 0.289 nan 8.310 nan 0.000 0.457 117 L N 0.182 121.529 121.223 0.208 0.000 2.131 117 L HA -0.108 4.232 4.340 -0.001 0.000 0.210 117 L C 2.438 179.367 176.870 0.097 0.000 1.092 117 L CA 1.792 56.725 54.840 0.155 0.000 0.759 117 L CB -0.714 41.405 42.059 0.099 0.000 0.903 117 L HN 0.512 nan 8.230 nan 0.000 0.435 118 H N -0.797 118.220 119.070 -0.088 0.000 2.293 118 H HA -0.224 4.332 4.556 -0.001 0.000 0.300 118 H C 2.212 177.382 175.328 -0.264 0.000 1.082 118 H CA 2.056 57.918 56.048 -0.310 0.000 1.308 118 H CB -0.054 29.335 29.762 -0.622 0.000 1.375 118 H HN 0.172 nan 8.280 nan 0.000 0.495 119 Y N -0.341 120.041 120.300 0.137 0.000 2.181 119 Y HA -0.191 4.359 4.550 -0.001 0.000 0.288 119 Y C 2.482 178.421 175.900 0.066 0.000 1.146 119 Y CA 1.141 59.300 58.100 0.099 0.000 1.164 119 Y CB -0.515 38.002 38.460 0.095 0.000 0.982 119 Y HN 0.286 nan 8.280 nan 0.000 0.515 120 L N 0.073 121.380 121.223 0.141 0.000 2.046 120 L HA -0.072 4.267 4.340 -0.001 0.000 0.208 120 L C 2.365 179.276 176.870 0.068 0.000 1.077 120 L CA 2.218 57.051 54.840 -0.011 0.000 0.747 120 L CB -1.226 40.633 42.059 -0.333 0.000 0.896 120 L HN 0.185 nan 8.230 nan 0.000 0.432 121 G N -1.109 107.758 108.800 0.113 0.000 2.418 121 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.217 121 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.217 121 G C 1.330 176.412 174.900 0.303 0.000 1.158 121 G CA 0.831 46.059 45.100 0.213 0.000 0.771 121 G HN 0.420 nan 8.290 nan 0.000 0.545 122 D N 0.342 120.849 120.400 0.178 0.000 2.123 122 D HA -0.137 4.502 4.640 -0.001 0.000 0.196 122 D C 2.929 179.159 176.300 -0.115 0.000 0.992 122 D CA 1.670 55.576 54.000 -0.155 0.000 0.833 122 D CB -0.474 40.223 40.800 -0.171 0.000 0.954 122 D HN 0.329 nan 8.370 nan 0.000 0.455 123 V N -0.949 119.017 119.914 0.088 0.000 3.078 123 V HA -0.118 4.001 4.120 -0.001 0.000 0.265 123 V C 1.279 177.455 176.094 0.137 0.000 1.122 123 V CA 1.388 63.778 62.300 0.150 0.000 1.141 123 V CB -0.911 31.037 31.823 0.208 0.000 0.735 123 V HN -0.029 nan 8.190 nan 0.000 0.498 124 N N -0.179 118.620 118.700 0.165 0.000 2.463 124 N HA 0.015 4.755 4.740 -0.001 0.000 0.181 124 N C 0.959 176.607 175.510 0.231 0.000 1.078 124 N CA 0.198 53.394 53.050 0.244 0.000 0.902 124 N CB -0.015 38.666 38.487 0.323 0.000 0.970 124 N HN 0.453 nan 8.380 nan 0.000 0.451 125 Q N 0.906 120.635 119.800 -0.117 0.000 2.337 125 Q HA 0.149 4.489 4.340 -0.001 0.000 0.255 125 Q C -1.894 173.998 176.000 -0.179 0.000 0.997 125 Q CA -1.934 53.513 55.803 -0.593 0.000 0.925 125 Q CB 1.294 29.218 28.738 -1.357 0.000 1.212 125 Q HN 0.115 nan 8.270 nan 0.000 0.436 126 P HA -0.220 nan 4.420 nan 0.000 0.218 126 P C 1.101 178.478 177.300 0.129 0.000 1.154 126 P CA 1.839 64.977 63.100 0.063 0.000 0.872 126 P CB 0.118 31.858 31.700 0.068 0.000 0.790 127 M N -2.481 117.151 119.600 0.054 0.000 2.159 127 M HA -0.196 4.283 4.480 -0.001 0.000 0.263 127 M C 2.172 178.593 176.300 0.201 0.000 1.063 127 M CA 1.599 57.012 55.300 0.189 0.000 1.110 127 M CB -0.906 31.721 32.600 0.045 0.000 1.374 127 M HN 0.137 nan 8.290 nan 0.000 0.411 128 H N -0.711 118.320 119.070 -0.065 0.000 2.462 128 H HA 0.062 4.618 4.556 -0.001 0.000 0.292 128 H C 1.904 177.269 175.328 0.061 0.000 1.049 128 H CA 1.336 57.244 56.048 -0.233 0.000 1.334 128 H CB 0.228 29.720 29.762 -0.450 0.000 1.404 128 H HN 0.394 nan 8.280 nan 0.000 0.544 129 A N 0.283 123.196 122.820 0.154 0.000 2.218 129 A HA 0.337 4.656 4.320 -0.001 0.000 0.209 129 A C 1.919 179.510 177.584 0.012 0.000 1.168 129 A CA 0.754 52.860 52.037 0.116 0.000 0.804 129 A CB 0.143 19.199 19.000 0.093 0.000 0.834 129 A HN 0.331 nan 8.150 nan 0.000 0.482 130 A N -0.929 121.883 122.820 -0.014 0.000 2.571 130 A HA 0.407 4.726 4.320 -0.001 0.000 0.274 130 A C 0.449 178.016 177.584 -0.028 0.000 1.196 130 A CA 0.142 52.056 52.037 -0.206 0.000 0.957 130 A CB -0.602 17.907 19.000 -0.818 0.000 1.150 130 A HN 0.486 nan 8.150 nan 0.000 0.539 131 N N -1.150 117.669 118.700 0.199 0.000 2.727 131 N HA -0.216 4.523 4.740 -0.001 0.000 0.249 131 N C -0.585 174.989 175.510 0.106 0.000 1.048 131 N CA 0.635 53.809 53.050 0.207 0.000 0.714 131 N CB -1.292 37.248 38.487 0.089 0.000 0.959 131 N HN 0.575 nan 8.380 nan 0.000 0.544 132 F N 1.795 121.814 119.950 0.115 0.000 2.334 132 F HA 0.351 4.878 4.527 -0.001 0.000 0.367 132 F C 1.032 176.934 175.800 0.171 0.000 1.115 132 F CA -0.344 57.728 58.000 0.120 0.000 1.116 132 F CB 0.461 39.623 39.000 0.270 0.000 1.230 132 F HN 0.065 nan 8.300 nan 0.000 0.484 133 T N 1.114 115.389 114.554 -0.465 0.000 2.888 133 T HA 0.191 4.540 4.350 -0.001 0.000 0.283 133 T C 1.055 175.426 174.700 -0.549 0.000 1.013 133 T CA -0.645 61.108 62.100 -0.579 0.000 0.938 133 T CB 0.932 69.219 68.868 -0.969 0.000 1.298 133 T HN 0.682 nan 8.240 nan 0.000 0.580 134 N N -0.780 117.613 118.700 -0.513 0.000 2.515 134 N HA 0.051 4.790 4.740 -0.001 0.000 0.185 134 N C 1.324 176.687 175.510 -0.245 0.000 1.109 134 N CA 0.149 53.038 53.050 -0.268 0.000 0.903 134 N CB -0.159 38.201 38.487 -0.211 0.000 0.969 134 N HN 0.527 nan 8.380 nan 0.000 0.450 135 L N -0.322 120.703 121.223 -0.330 0.000 2.554 135 L HA 0.180 4.520 4.340 -0.001 0.000 0.225 135 L C 0.600 177.309 176.870 -0.268 0.000 1.104 135 L CA -0.141 54.557 54.840 -0.236 0.000 0.866 135 L CB 0.343 42.283 42.059 -0.198 0.000 1.047 135 L HN -0.062 nan 8.230 nan 0.000 0.468 136 S N -0.620 114.791 115.700 -0.481 0.000 2.585 136 S HA 0.075 4.544 4.470 -0.001 0.000 0.273 136 S C -0.499 173.918 174.600 -0.305 0.000 1.339 136 S CA -0.247 57.644 58.200 -0.515 0.000 1.028 136 S CB 0.462 63.016 63.200 -1.078 0.000 0.906 136 S HN 0.085 nan 8.310 nan 0.000 0.528 137 Y N 5.034 125.240 120.300 -0.156 0.000 2.402 137 Y HA 0.287 4.836 4.550 -0.001 0.000 0.333 137 Y C -2.136 173.864 175.900 0.166 0.000 1.076 137 Y CA -2.219 55.882 58.100 0.002 0.000 1.299 137 Y CB 0.422 38.886 38.460 0.007 0.000 1.197 137 Y HN 0.345 nan 8.280 nan 0.000 0.517 138 P HA 0.069 nan 4.420 nan 0.000 0.282 138 P C -1.555 175.703 177.300 -0.071 0.000 1.262 138 P CA -0.508 62.360 63.100 -0.387 0.000 0.773 138 P CB 1.055 32.572 31.700 -0.304 0.000 0.879 139 Q N 2.173 121.918 119.800 -0.091 0.000 2.330 139 Q HA 0.368 4.707 4.340 -0.001 0.000 0.279 139 Q C 1.100 177.160 176.000 0.101 0.000 1.024 139 Q CA 0.601 56.385 55.803 -0.031 0.000 0.900 139 Q CB -0.246 28.467 28.738 -0.041 0.000 1.221 139 Q HN 0.830 nan 8.270 nan 0.000 0.396 140 G N 1.704 110.556 108.800 0.086 0.000 2.254 140 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.225 140 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.225 140 G C 0.330 175.320 174.900 0.151 0.000 1.003 140 G CA 0.092 45.303 45.100 0.184 0.000 0.622 140 G HN 0.622 nan 8.290 nan 0.000 0.507 141 F N 1.466 121.217 119.950 -0.332 0.000 2.134 141 F HA 0.066 4.593 4.527 -0.001 0.000 0.299 141 F C 2.163 177.811 175.800 -0.252 0.000 1.097 141 F CA 2.212 59.662 58.000 -0.917 0.000 1.264 141 F CB -0.664 37.733 39.000 -1.004 0.000 1.001 141 F HN 0.457 nan 8.300 nan 0.000 0.479 142 H N -0.453 118.551 119.070 -0.111 0.000 2.290 142 H HA -0.180 4.375 4.556 -0.001 0.000 0.298 142 H C 2.538 177.828 175.328 -0.063 0.000 1.087 142 H CA 2.433 58.443 56.048 -0.063 0.000 1.291 142 H CB -0.153 29.626 29.762 0.029 0.000 1.369 142 H HN 0.329 nan 8.280 nan 0.000 0.492 143 S N 0.160 115.981 115.700 0.202 0.000 2.368 143 S HA -0.126 4.343 4.470 -0.001 0.000 0.224 143 S C 2.035 176.718 174.600 0.138 0.000 1.029 143 S CA 0.903 59.201 58.200 0.164 0.000 0.988 143 S CB -0.082 63.188 63.200 0.117 0.000 0.838 143 S HN 0.286 nan 8.310 nan 0.000 0.462 144 K N 0.564 121.048 120.400 0.141 0.000 2.097 144 K HA -0.039 4.281 4.320 -0.001 0.000 0.206 144 K C 1.921 178.711 176.600 0.317 0.000 1.049 144 K CA 1.368 57.817 56.287 0.271 0.000 0.933 144 K CB -0.710 32.045 32.500 0.424 0.000 0.717 144 K HN 0.642 nan 8.250 nan 0.000 0.442 145 Y N 2.449 122.689 120.300 -0.099 0.000 2.133 145 Y HA -0.155 4.395 4.550 -0.001 0.000 0.287 145 Y C 1.893 177.856 175.900 0.105 0.000 1.134 145 Y CA 1.646 59.717 58.100 -0.048 0.000 1.133 145 Y CB -0.149 37.926 38.460 -0.641 0.000 0.987 145 Y HN 0.126 nan 8.280 nan 0.000 0.502 146 E N -0.069 120.039 120.200 -0.155 0.000 2.153 146 E HA -0.207 4.142 4.350 -0.001 0.000 0.194 146 E C 1.823 178.381 176.600 -0.070 0.000 0.988 146 E CA 1.284 57.582 56.400 -0.170 0.000 0.811 146 E CB -0.316 29.381 29.700 -0.005 0.000 0.746 146 E HN 0.685 nan 8.360 nan 0.000 0.466 147 N N 0.160 118.884 118.700 0.040 0.000 2.171 147 N HA -0.127 4.613 4.740 -0.001 0.000 0.184 147 N C 1.702 177.244 175.510 0.053 0.000 1.021 147 N CA 0.554 53.645 53.050 0.067 0.000 0.854 147 N CB -0.148 38.421 38.487 0.137 0.000 0.994 147 N HN 0.059 nan 8.380 nan 0.000 0.426 148 F N 2.048 121.987 119.950 -0.019 0.000 2.134 148 F HA -0.132 4.395 4.527 -0.001 0.000 0.299 148 F C 1.955 177.665 175.800 -0.150 0.000 1.097 148 F CA 0.850 58.821 58.000 -0.048 0.000 1.264 148 F CB -0.552 38.466 39.000 0.029 0.000 1.001 148 F HN -0.230 nan 8.300 nan 0.000 0.479 149 V N 0.847 120.481 119.914 -0.467 0.000 2.324 149 V HA -0.354 3.766 4.120 -0.001 0.000 0.250 149 V C 2.182 177.961 176.094 -0.525 0.000 1.060 149 V CA 2.360 64.314 62.300 -0.576 0.000 1.042 149 V CB -0.767 30.817 31.823 -0.400 0.000 0.650 149 V HN 0.337 nan 8.190 nan 0.000 0.450 150 D N 0.119 120.299 120.400 -0.368 0.000 2.218 150 D HA -0.135 4.504 4.640 -0.001 0.000 0.204 150 D C 2.309 178.403 176.300 -0.344 0.000 0.976 150 D CA 1.941 55.742 54.000 -0.332 0.000 0.853 150 D CB -0.184 40.506 40.800 -0.183 0.000 0.939 150 D HN 0.674 nan 8.370 nan 0.000 0.481 151 T N -1.144 113.196 114.554 -0.357 0.000 3.055 151 T HA -0.041 4.309 4.350 -0.001 0.000 0.265 151 T C 1.966 176.461 174.700 -0.342 0.000 1.111 151 T CA 0.508 62.431 62.100 -0.295 0.000 1.118 151 T CB -0.266 68.476 68.868 -0.210 0.000 0.909 151 T HN 0.406 nan 8.240 nan 0.000 0.501 152 I N -2.060 118.231 120.570 -0.466 0.000 4.439 152 I HA 0.387 4.557 4.170 -0.001 0.000 0.331 152 I C 1.992 177.954 176.117 -0.259 0.000 1.345 152 I CA -0.580 60.525 61.300 -0.324 0.000 1.193 152 I CB 0.083 37.906 38.000 -0.295 0.000 1.221 152 I HN 0.035 nan 8.210 nan 0.000 0.429 153 K N 1.372 121.486 120.400 -0.476 0.000 2.074 153 K HA -0.258 4.062 4.320 -0.001 0.000 0.209 153 K C 1.298 177.476 176.600 -0.704 0.000 1.048 153 K CA 2.412 58.264 56.287 -0.726 0.000 0.926 153 K CB -0.647 31.068 32.500 -1.308 0.000 0.713 153 K HN 0.200 nan 8.250 nan 0.000 0.444 154 D N 0.954 121.039 120.400 -0.526 0.000 2.351 154 D HA -0.076 4.564 4.640 -0.001 0.000 0.216 154 D C 0.891 177.140 176.300 -0.085 0.000 0.968 154 D CA 0.577 54.506 54.000 -0.118 0.000 0.899 154 D CB -0.137 40.627 40.800 -0.060 0.000 0.907 154 D HN 0.289 nan 8.370 nan 0.000 0.514 155 N N -0.463 118.058 118.700 -0.298 0.000 2.398 155 N HA -0.066 4.674 4.740 -0.001 0.000 0.188 155 N C -0.259 174.742 175.510 -0.847 0.000 1.122 155 N CA 0.282 52.999 53.050 -0.554 0.000 0.866 155 N CB 0.263 38.309 38.487 -0.733 0.000 0.970 155 N HN 0.340 nan 8.380 nan 0.000 0.462 156 Y N 0.619 120.935 120.300 0.028 0.000 2.634 156 Y HA 0.318 4.868 4.550 -0.001 0.000 0.292 156 Y C 0.021 176.045 175.900 0.206 0.000 0.996 156 Y CA -0.709 57.437 58.100 0.076 0.000 1.165 156 Y CB 0.131 38.595 38.460 0.008 0.000 1.194 156 Y HN -0.305 nan 8.280 nan 0.000 0.585 157 K N 0.675 121.216 120.400 0.234 0.000 2.270 157 K HA 0.353 4.673 4.320 -0.001 0.000 0.276 157 K C -0.219 176.391 176.600 0.016 0.000 1.023 157 K CA -0.515 55.842 56.287 0.117 0.000 0.955 157 K CB 1.525 34.048 32.500 0.038 0.000 0.975 157 K HN -0.053 nan 8.250 nan 0.000 0.471 158 V N 2.966 122.841 119.914 -0.064 0.000 2.488 158 V HA 0.003 4.123 4.120 -0.001 0.000 0.277 158 V C 1.169 177.218 176.094 -0.075 0.000 1.046 158 V CA 0.072 62.327 62.300 -0.076 0.000 0.986 158 V CB 0.969 32.709 31.823 -0.137 0.000 0.989 158 V HN 1.001 nan 8.190 nan 0.000 0.475 159 T N -0.420 114.106 114.554 -0.046 0.000 3.176 159 T HA 0.237 4.587 4.350 -0.001 0.000 0.263 159 T C 0.049 174.735 174.700 -0.024 0.000 1.021 159 T CA -0.264 61.813 62.100 -0.037 0.000 0.905 159 T CB -0.352 68.501 68.868 -0.026 0.000 1.057 159 T HN 0.771 nan 8.240 nan 0.000 0.558 160 D N -0.369 120.017 120.400 -0.024 0.000 2.654 160 D HA 0.544 5.184 4.640 -0.001 0.000 0.255 160 D C 0.847 177.162 176.300 0.023 0.000 1.101 160 D CA -0.901 53.101 54.000 0.003 0.000 1.116 160 D CB 0.457 41.263 40.800 0.009 0.000 1.348 160 D HN -0.026 nan 8.370 nan 0.000 0.609 161 G N -1.211 107.636 108.800 0.077 0.000 3.609 161 G HA2 0.107 4.067 3.960 -0.001 0.000 0.280 161 G HA3 0.107 4.067 3.960 -0.001 0.000 0.280 161 G C -0.483 174.588 174.900 0.286 0.000 1.155 161 G CA -0.591 44.611 45.100 0.171 0.000 0.876 161 G HN 0.436 nan 8.290 nan 0.000 0.535 162 N N 1.050 119.813 118.700 0.106 0.000 3.083 162 N HA 0.400 5.140 4.740 -0.001 0.000 0.260 162 N C 0.874 176.164 175.510 -0.367 0.000 1.163 162 N CA -0.389 52.675 53.050 0.022 0.000 1.060 162 N CB 1.265 39.759 38.487 0.013 0.000 1.345 162 N HN 0.230 nan 8.380 nan 0.000 0.515 163 G N 0.082 108.381 108.800 -0.834 0.000 2.562 163 G HA2 0.094 4.054 3.960 -0.001 0.000 0.275 163 G HA3 0.094 4.054 3.960 -0.001 0.000 0.275 163 G C -0.586 173.488 174.900 -1.377 0.000 1.196 163 G CA -0.338 43.956 45.100 -1.342 0.000 0.908 163 G HN 0.391 nan 8.290 nan 0.000 0.524 164 Y N 0.431 120.245 120.300 -0.810 0.000 2.623 164 Y HA 0.215 4.765 4.550 -0.001 0.000 0.341 164 Y C 0.151 176.002 175.900 -0.083 0.000 1.292 164 Y CA -1.728 56.094 58.100 -0.464 0.000 1.840 164 Y CB -0.806 37.300 38.460 -0.590 0.000 1.865 164 Y HN 0.355 nan 8.280 nan 0.000 0.440 165 W N 2.050 123.589 121.300 0.399 0.000 2.264 165 W HA 0.127 4.787 4.660 -0.001 0.000 0.331 165 W C 0.880 177.658 176.519 0.432 0.000 1.364 165 W CA -0.448 57.137 57.345 0.400 0.000 1.253 165 W CB 0.106 29.720 29.460 0.257 0.000 1.215 165 W HN 0.562 nan 8.180 nan 0.000 0.561 166 N N 1.346 120.517 118.700 0.785 0.000 2.721 166 N HA -0.292 4.448 4.740 -0.001 0.000 0.249 166 N C 0.696 176.402 175.510 0.327 0.000 1.072 166 N CA 0.396 53.801 53.050 0.591 0.000 0.710 166 N CB -0.924 37.796 38.487 0.389 0.000 0.993 166 N HN 0.685 nan 8.380 nan 0.000 0.547 167 W N 0.836 122.065 121.300 -0.118 0.000 2.335 167 W HA -0.047 4.613 4.660 -0.001 0.000 0.311 167 W C 0.982 177.115 176.519 -0.643 0.000 1.213 167 W CA 1.656 58.690 57.345 -0.519 0.000 1.274 167 W CB 0.224 29.217 29.460 -0.778 0.000 1.148 167 W HN 0.042 nan 8.180 nan 0.000 0.498 168 K N -1.724 118.096 120.400 -0.966 0.000 2.208 168 K HA 0.466 4.786 4.320 -0.001 0.000 0.241 168 K C 0.632 177.163 176.600 -0.116 0.000 1.087 168 K CA -0.117 55.735 56.287 -0.725 0.000 0.883 168 K CB -0.125 31.753 32.500 -1.036 0.000 1.360 168 K HN -0.064 nan 8.250 nan 0.000 0.496 169 G N -0.084 108.718 108.800 0.003 0.000 2.393 169 G HA2 -0.040 3.920 3.960 -0.001 0.000 0.268 169 G HA3 -0.040 3.920 3.960 -0.001 0.000 0.268 169 G C 0.811 175.933 174.900 0.370 0.000 1.472 169 G CA 0.812 46.008 45.100 0.160 0.000 1.059 169 G HN 0.552 nan 8.290 nan 0.000 0.555 170 T N -2.822 111.865 114.554 0.221 0.000 3.065 170 T HA 0.066 4.416 4.350 -0.001 0.000 0.252 170 T C 0.847 175.612 174.700 0.108 0.000 1.099 170 T CA 0.260 62.464 62.100 0.172 0.000 1.063 170 T CB -0.236 68.679 68.868 0.078 0.000 0.948 170 T HN 0.417 nan 8.240 nan 0.000 0.506 171 N N 2.951 121.732 118.700 0.134 0.000 2.411 171 N HA 0.172 4.912 4.740 -0.001 0.000 0.259 171 N C -1.433 174.136 175.510 0.098 0.000 1.103 171 N CA -2.012 51.079 53.050 0.068 0.000 0.954 171 N CB 1.433 39.956 38.487 0.061 0.000 1.085 171 N HN 0.002 nan 8.380 nan 0.000 0.485 172 P HA -0.189 nan 4.420 nan 0.000 0.219 172 P C 0.362 177.741 177.300 0.131 0.000 1.146 172 P CA 1.316 64.287 63.100 -0.216 0.000 0.808 172 P CB 0.282 31.463 31.700 -0.866 0.000 0.779 173 E N 0.101 120.337 120.200 0.061 0.000 2.118 173 E HA -0.184 4.166 4.350 -0.001 0.000 0.195 173 E C 1.996 178.670 176.600 0.123 0.000 0.992 173 E CA 0.892 57.324 56.400 0.053 0.000 0.804 173 E CB -0.200 29.499 29.700 -0.001 0.000 0.741 173 E HN 0.351 nan 8.360 nan 0.000 0.458 174 E N -0.162 120.134 120.200 0.159 0.000 2.153 174 E HA -0.174 4.175 4.350 -0.001 0.000 0.194 174 E C 1.725 178.418 176.600 0.154 0.000 0.988 174 E CA 0.815 57.287 56.400 0.120 0.000 0.811 174 E CB -0.178 29.552 29.700 0.049 0.000 0.746 174 E HN 0.412 nan 8.360 nan 0.000 0.466 175 W N 0.901 122.271 121.300 0.117 0.000 2.407 175 W HA 0.042 4.702 4.660 -0.001 0.000 0.305 175 W C 2.282 178.923 176.519 0.203 0.000 1.196 175 W CA 0.336 57.828 57.345 0.244 0.000 1.311 175 W CB -0.620 29.064 29.460 0.373 0.000 1.135 175 W HN -0.020 nan 8.180 nan 0.000 0.514 176 I N -0.781 119.984 120.570 0.326 0.000 2.226 176 I HA -0.334 3.836 4.170 -0.001 0.000 0.245 176 I C 2.424 178.620 176.117 0.133 0.000 1.100 176 I CA 1.950 63.340 61.300 0.149 0.000 1.374 176 I CB -0.783 37.233 38.000 0.028 0.000 1.057 176 I HN 0.034 nan 8.210 nan 0.000 0.413 177 H N 0.977 120.064 119.070 0.028 0.000 2.321 177 H HA -0.112 4.444 4.556 -0.001 0.000 0.300 177 H C 2.216 177.633 175.328 0.149 0.000 1.087 177 H CA 1.928 58.040 56.048 0.106 0.000 1.319 177 H CB -0.491 29.317 29.762 0.077 0.000 1.379 177 H HN 0.233 nan 8.280 nan 0.000 0.501 178 G N -0.087 108.752 108.800 0.066 0.000 2.440 178 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.218 178 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.218 178 G C 1.901 176.916 174.900 0.191 0.000 1.154 178 G CA 0.952 45.994 45.100 -0.096 0.000 0.767 178 G HN 0.626 nan 8.290 nan 0.000 0.552 179 A N 1.120 124.189 122.820 0.415 0.000 1.902 179 A HA 0.297 4.616 4.320 -0.001 0.000 0.217 179 A C 2.813 180.535 177.584 0.231 0.000 1.181 179 A CA 2.172 54.454 52.037 0.410 0.000 0.623 179 A CB -0.747 18.443 19.000 0.317 0.000 0.818 179 A HN 0.782 nan 8.150 nan 0.000 0.443 180 A N -0.486 122.438 122.820 0.173 0.000 1.933 180 A HA 0.004 4.324 4.320 -0.001 0.000 0.218 180 A C 2.220 179.836 177.584 0.055 0.000 1.175 180 A CA 1.742 53.870 52.037 0.151 0.000 0.628 180 A CB -0.926 18.249 19.000 0.292 0.000 0.814 180 A HN 0.374 nan 8.150 nan 0.000 0.444 181 V N -0.260 119.630 119.914 -0.040 0.000 2.255 181 V HA -0.263 3.856 4.120 -0.001 0.000 0.247 181 V C 2.586 178.697 176.094 0.029 0.000 1.051 181 V CA 2.168 64.431 62.300 -0.062 0.000 1.018 181 V CB -0.885 30.866 31.823 -0.119 0.000 0.641 181 V HN 0.388 nan 8.190 nan 0.000 0.445 182 V N 0.271 120.241 119.914 0.095 0.000 2.343 182 V HA -0.248 3.872 4.120 -0.001 0.000 0.247 182 V C 2.698 178.857 176.094 0.108 0.000 1.051 182 V CA 1.959 64.333 62.300 0.122 0.000 1.036 182 V CB -1.241 30.700 31.823 0.197 0.000 0.654 182 V HN 0.559 nan 8.190 nan 0.000 0.451 183 A N -0.148 122.743 122.820 0.118 0.000 1.902 183 A HA -0.279 4.041 4.320 -0.001 0.000 0.217 183 A C 2.359 180.001 177.584 0.096 0.000 1.181 183 A CA 2.253 54.358 52.037 0.113 0.000 0.623 183 A CB -0.506 18.566 19.000 0.120 0.000 0.818 183 A HN 0.519 nan 8.150 nan 0.000 0.443 184 K N -0.584 119.855 120.400 0.065 0.000 2.097 184 K HA -0.179 4.141 4.320 -0.001 0.000 0.206 184 K C 2.193 178.833 176.600 0.067 0.000 1.049 184 K CA 1.516 57.823 56.287 0.034 0.000 0.933 184 K CB -0.182 32.298 32.500 -0.033 0.000 0.717 184 K HN 0.623 nan 8.250 nan 0.000 0.442 185 Q N 0.149 119.984 119.800 0.058 0.000 2.170 185 Q HA -0.149 4.190 4.340 -0.001 0.000 0.203 185 Q C 0.843 176.888 176.000 0.074 0.000 0.976 185 Q CA 1.441 57.279 55.803 0.058 0.000 0.858 185 Q CB 0.170 28.938 28.738 0.050 0.000 0.907 185 Q HN 0.341 nan 8.270 nan 0.000 0.433 186 D N -1.022 119.429 120.400 0.085 0.000 2.339 186 D HA -0.070 4.569 4.640 -0.001 0.000 0.217 186 D C 1.050 177.389 176.300 0.066 0.000 1.050 186 D CA 0.080 54.122 54.000 0.069 0.000 0.856 186 D CB -0.025 40.817 40.800 0.069 0.000 0.922 186 D HN 0.245 nan 8.370 nan 0.000 0.518 187 Y N 2.643 122.912 120.300 -0.051 0.000 2.102 187 Y HA -0.329 4.220 4.550 -0.001 0.000 0.280 187 Y C 2.290 178.115 175.900 -0.124 0.000 1.178 187 Y CA 2.124 60.164 58.100 -0.100 0.000 1.146 187 Y CB -0.414 37.996 38.460 -0.083 0.000 0.968 187 Y HN -0.000 nan 8.280 nan 0.000 0.504 188 S N -1.024 114.632 115.700 -0.072 0.000 2.537 188 S HA -0.040 4.430 4.470 -0.001 0.000 0.240 188 S C 2.012 176.501 174.600 -0.185 0.000 0.981 188 S CA 0.677 58.769 58.200 -0.179 0.000 0.948 188 S CB -0.924 62.248 63.200 -0.046 0.000 0.759 188 S HN 0.544 nan 8.310 nan 0.000 0.531 189 G N 0.500 109.216 108.800 -0.141 0.000 2.880 189 G HA2 0.259 4.219 3.960 -0.001 0.000 0.209 189 G HA3 0.259 4.219 3.960 -0.001 0.000 0.209 189 G C 1.062 175.884 174.900 -0.130 0.000 1.157 189 G CA 0.287 45.331 45.100 -0.093 0.000 0.779 189 G HN 0.520 nan 8.290 nan 0.000 0.539 190 I N -0.242 120.164 120.570 -0.273 0.000 3.873 190 I HA 0.195 4.364 4.170 -0.001 0.000 0.284 190 I C 0.146 176.027 176.117 -0.394 0.000 1.186 190 I CA 0.543 61.641 61.300 -0.337 0.000 1.362 190 I CB 0.294 37.962 38.000 -0.554 0.000 1.432 190 I HN -0.200 nan 8.210 nan 0.000 0.454 191 V N 5.691 125.196 119.914 -0.682 0.000 2.334 191 V HA 0.431 4.551 4.120 -0.001 0.000 0.281 191 V C -0.328 175.420 176.094 -0.578 0.000 1.016 191 V CA -0.417 61.426 62.300 -0.761 0.000 0.832 191 V CB 0.836 31.870 31.823 -1.315 0.000 0.999 191 V HN 0.516 nan 8.190 nan 0.000 0.439 192 N N 1.909 120.359 118.700 -0.417 0.000 3.106 192 N HA 0.252 4.991 4.740 -0.001 0.000 0.253 192 N C -0.285 175.043 175.510 -0.303 0.000 1.506 192 N CA -0.754 52.116 53.050 -0.301 0.000 0.876 192 N CB 1.609 39.941 38.487 -0.258 0.000 1.452 192 N HN 0.173 nan 8.380 nan 0.000 0.542 193 D N 0.471 120.724 120.400 -0.246 0.000 2.133 193 D HA -0.137 4.503 4.640 -0.001 0.000 0.195 193 D C 1.235 177.287 176.300 -0.413 0.000 0.997 193 D CA 1.511 55.361 54.000 -0.249 0.000 0.840 193 D CB -0.337 40.354 40.800 -0.182 0.000 0.947 193 D HN 0.504 nan 8.370 nan 0.000 0.452 194 N N -0.203 118.158 118.700 -0.564 0.000 2.058 194 N HA -0.140 4.600 4.740 -0.001 0.000 0.191 194 N C 1.960 176.734 175.510 -1.227 0.000 1.037 194 N CA 1.904 54.280 53.050 -1.123 0.000 0.848 194 N CB -0.049 37.711 38.487 -1.213 0.000 1.021 194 N HN 0.245 nan 8.380 nan 0.000 0.422 195 T N -0.353 113.783 114.554 -0.695 0.000 2.788 195 T HA -0.075 4.275 4.350 -0.001 0.000 0.268 195 T C 1.605 175.990 174.700 -0.523 0.000 1.044 195 T CA 0.950 62.808 62.100 -0.404 0.000 1.139 195 T CB -0.159 68.521 68.868 -0.313 0.000 0.867 195 T HN 0.142 nan 8.240 nan 0.000 0.454 196 K N 0.955 121.033 120.400 -0.537 0.000 2.057 196 K HA -0.075 4.244 4.320 -0.001 0.000 0.206 196 K C 2.196 178.638 176.600 -0.264 0.000 1.050 196 K CA 1.550 57.576 56.287 -0.435 0.000 0.935 196 K CB -0.211 32.142 32.500 -0.246 0.000 0.715 196 K HN 0.373 nan 8.250 nan 0.000 0.439 197 D N 0.026 120.257 120.400 -0.282 0.000 2.117 197 D HA -0.151 4.489 4.640 -0.001 0.000 0.198 197 D C 1.830 178.114 176.300 -0.027 0.000 0.982 197 D CA 0.924 54.817 54.000 -0.178 0.000 0.828 197 D CB -0.127 40.543 40.800 -0.217 0.000 0.967 197 D HN 0.283 nan 8.370 nan 0.000 0.464 198 W N 0.567 121.840 121.300 -0.045 0.000 2.388 198 W HA -0.032 4.628 4.660 -0.001 0.000 0.294 198 W C 2.186 178.773 176.519 0.113 0.000 1.212 198 W CA -0.298 57.106 57.345 0.098 0.000 1.271 198 W CB -1.506 28.151 29.460 0.328 0.000 1.126 198 W HN -0.045 nan 8.180 nan 0.000 0.535 199 F N 0.903 120.829 119.950 -0.040 0.000 2.134 199 F HA -0.185 4.341 4.527 -0.001 0.000 0.299 199 F C 2.110 177.814 175.800 -0.160 0.000 1.097 199 F CA 1.530 59.320 58.000 -0.349 0.000 1.264 199 F CB -0.749 37.732 39.000 -0.865 0.000 1.001 199 F HN -0.321 nan 8.300 nan 0.000 0.479 200 V N 0.833 120.605 119.914 -0.236 0.000 2.295 200 V HA -0.309 3.811 4.120 -0.001 0.000 0.246 200 V C 2.350 178.304 176.094 -0.233 0.000 1.049 200 V CA 2.277 64.405 62.300 -0.288 0.000 1.024 200 V CB -0.690 31.025 31.823 -0.181 0.000 0.648 200 V HN 0.272 nan 8.190 nan 0.000 0.447 201 K N 0.285 120.583 120.400 -0.170 0.000 2.211 201 K HA -0.048 4.272 4.320 -0.001 0.000 0.203 201 K C 2.203 178.783 176.600 -0.032 0.000 1.050 201 K CA 1.161 57.339 56.287 -0.181 0.000 0.945 201 K CB -0.362 31.826 32.500 -0.520 0.000 0.732 201 K HN 0.474 nan 8.250 nan 0.000 0.451 202 A N 1.700 124.542 122.820 0.038 0.000 2.076 202 A HA -0.150 4.169 4.320 -0.001 0.000 0.220 202 A C 2.343 179.930 177.584 0.005 0.000 1.160 202 A CA 1.678 53.790 52.037 0.125 0.000 0.653 202 A CB -0.575 18.583 19.000 0.263 0.000 0.801 202 A HN 0.333 nan 8.150 nan 0.000 0.455 203 A N -0.322 122.430 122.820 -0.113 0.000 1.948 203 A HA -0.033 4.287 4.320 -0.001 0.000 0.220 203 A C 1.803 179.367 177.584 -0.033 0.000 1.177 203 A CA 2.221 54.197 52.037 -0.103 0.000 0.636 203 A CB -0.745 18.170 19.000 -0.142 0.000 0.815 203 A HN 1.338 nan 8.150 nan 0.000 0.449 204 V N -4.219 115.688 119.914 -0.013 0.000 3.078 204 V HA 0.575 4.694 4.120 -0.001 0.000 0.344 204 V C 0.065 176.185 176.094 0.043 0.000 1.409 204 V CA 0.331 62.636 62.300 0.009 0.000 1.146 204 V CB -0.249 31.573 31.823 -0.002 0.000 1.126 204 V HN 0.434 nan 8.190 nan 0.000 0.513 205 S N 0.232 115.978 115.700 0.076 0.000 2.750 205 S HA 0.411 4.881 4.470 -0.001 0.000 0.276 205 S C 0.366 175.026 174.600 0.099 0.000 1.165 205 S CA -0.095 58.176 58.200 0.119 0.000 1.047 205 S CB 2.147 65.508 63.200 0.268 0.000 1.056 205 S HN 0.370 nan 8.310 nan 0.000 0.481 206 Q N 3.282 123.105 119.800 0.039 0.000 2.170 206 Q HA -0.071 4.269 4.340 -0.001 0.000 0.203 206 Q C 1.670 177.644 176.000 -0.043 0.000 0.976 206 Q CA 2.444 58.249 55.803 0.004 0.000 0.858 206 Q CB -0.170 28.559 28.738 -0.015 0.000 0.907 206 Q HN 0.898 nan 8.270 nan 0.000 0.433 207 E N -1.254 118.896 120.200 -0.084 0.000 2.058 207 E HA -0.235 4.115 4.350 -0.001 0.000 0.194 207 E C 1.337 177.747 176.600 -0.315 0.000 0.997 207 E CA 1.367 57.628 56.400 -0.231 0.000 0.801 207 E CB -0.242 29.263 29.700 -0.326 0.000 0.746 207 E HN 0.549 nan 8.360 nan 0.000 0.450 208 Y N -0.037 120.221 120.300 -0.069 0.000 2.439 208 Y HA 0.016 4.566 4.550 -0.001 0.000 0.292 208 Y C 2.186 178.139 175.900 0.089 0.000 1.130 208 Y CA 0.823 58.907 58.100 -0.026 0.000 1.254 208 Y CB -0.264 38.225 38.460 0.049 0.000 1.000 208 Y HN 0.193 nan 8.280 nan 0.000 0.554 209 A N 0.070 122.981 122.820 0.151 0.000 1.898 209 A HA -0.160 4.160 4.320 -0.001 0.000 0.216 209 A C 1.860 179.250 177.584 -0.324 0.000 1.181 209 A CA 1.957 54.040 52.037 0.078 0.000 0.620 209 A CB -0.522 18.518 19.000 0.066 0.000 0.819 209 A HN 0.329 nan 8.150 nan 0.000 0.442 210 D N -0.583 119.665 120.400 -0.253 0.000 2.224 210 D HA -0.090 4.549 4.640 -0.001 0.000 0.205 210 D C 1.809 177.905 176.300 -0.339 0.000 0.965 210 D CA 1.314 55.121 54.000 -0.321 0.000 0.852 210 D CB -0.134 40.538 40.800 -0.215 0.000 0.947 210 D HN 0.537 nan 8.370 nan 0.000 0.494 211 K N 1.297 121.531 120.400 -0.277 0.000 1.985 211 K HA -0.131 4.189 4.320 -0.001 0.000 0.210 211 K C 2.341 178.931 176.600 -0.017 0.000 1.047 211 K CA 1.444 57.568 56.287 -0.272 0.000 0.932 211 K CB -0.306 31.908 32.500 -0.476 0.000 0.716 211 K HN 0.291 nan 8.250 nan 0.000 0.439 212 W N 0.762 122.163 121.300 0.168 0.000 2.402 212 W HA -0.120 4.539 4.660 -0.001 0.000 0.286 212 W C 1.336 177.918 176.519 0.105 0.000 1.221 212 W CA 0.441 57.973 57.345 0.311 0.000 1.257 212 W CB -0.637 29.048 29.460 0.374 0.000 1.120 212 W HN 0.013 nan 8.180 nan 0.000 0.551 213 R N 1.189 121.165 120.500 -0.874 0.000 2.073 213 R HA -0.119 4.220 4.340 -0.001 0.000 0.234 213 R C 2.808 178.869 176.300 -0.398 0.000 1.134 213 R CA 2.206 57.563 56.100 -1.238 0.000 0.952 213 R CB -0.899 28.353 30.300 -1.746 0.000 0.850 213 R HN 0.234 nan 8.270 nan 0.000 0.433 214 A N 1.067 123.759 122.820 -0.214 0.000 1.902 214 A HA -0.228 4.091 4.320 -0.001 0.000 0.217 214 A C 2.044 179.683 177.584 0.091 0.000 1.181 214 A CA 1.697 53.723 52.037 -0.018 0.000 0.623 214 A CB -0.392 18.575 19.000 -0.055 0.000 0.818 214 A HN 0.275 nan 8.150 nan 0.000 0.443 215 E N 0.207 120.500 120.200 0.155 0.000 2.085 215 E HA -0.152 4.198 4.350 -0.001 0.000 0.194 215 E C 1.771 178.508 176.600 0.229 0.000 0.994 215 E CA 1.952 58.509 56.400 0.261 0.000 0.801 215 E CB -0.402 29.592 29.700 0.490 0.000 0.743 215 E HN 0.596 nan 8.360 nan 0.000 0.453 216 V N -2.383 117.696 119.914 0.275 0.000 3.541 216 V HA 0.073 4.192 4.120 -0.001 0.000 0.267 216 V C 1.813 178.081 176.094 0.290 0.000 1.213 216 V CA 1.206 63.676 62.300 0.283 0.000 1.149 216 V CB -0.363 31.714 31.823 0.423 0.000 0.822 216 V HN 0.090 nan 8.190 nan 0.000 0.462 217 T N 1.778 116.495 114.554 0.272 0.000 2.708 217 T HA -0.048 4.302 4.350 -0.001 0.000 0.266 217 T C 0.026 174.757 174.700 0.052 0.000 1.037 217 T CA 2.497 64.728 62.100 0.218 0.000 1.146 217 T CB -1.133 67.885 68.868 0.250 0.000 0.865 217 T HN 0.506 nan 8.240 nan 0.000 0.435 218 P HA -0.059 nan 4.420 nan 0.000 0.215 218 P C 1.633 178.924 177.300 -0.015 0.000 1.157 218 P CA 0.941 64.060 63.100 0.030 0.000 0.868 218 P CB -0.091 31.648 31.700 0.064 0.000 0.788 219 M N -1.054 118.561 119.600 0.025 0.000 2.229 219 M HA -0.085 4.394 4.480 -0.001 0.000 0.264 219 M C 1.686 178.000 176.300 0.023 0.000 1.063 219 M CA 1.927 57.242 55.300 0.025 0.000 1.114 219 M CB -1.585 31.034 32.600 0.032 0.000 1.387 219 M HN -0.199 nan 8.290 nan 0.000 0.420 220 T N -0.132 114.444 114.554 0.037 0.000 2.788 220 T HA -0.050 4.300 4.350 -0.001 0.000 0.268 220 T C 1.717 176.269 174.700 -0.246 0.000 1.044 220 T CA 1.462 63.589 62.100 0.044 0.000 1.139 220 T CB -0.962 67.969 68.868 0.105 0.000 0.867 220 T HN 0.646 nan 8.240 nan 0.000 0.454 221 G N 1.434 109.914 108.800 -0.533 0.000 2.418 221 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.217 221 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.217 221 G C 1.484 176.229 174.900 -0.259 0.000 1.158 221 G CA 1.034 45.612 45.100 -0.870 0.000 0.771 221 G HN 0.461 nan 8.290 nan 0.000 0.545 222 K N 0.078 120.410 120.400 -0.114 0.000 2.026 222 K HA -0.096 4.224 4.320 -0.001 0.000 0.208 222 K C 2.707 179.314 176.600 0.012 0.000 1.048 222 K CA 0.821 57.100 56.287 -0.013 0.000 0.929 222 K CB -0.118 32.393 32.500 0.020 0.000 0.713 222 K HN 0.046 nan 8.250 nan 0.000 0.439 223 R N 0.737 121.264 120.500 0.045 0.000 2.081 223 R HA -0.096 4.244 4.340 -0.001 0.000 0.235 223 R C 2.423 178.754 176.300 0.053 0.000 1.131 223 R CA 1.096 57.273 56.100 0.129 0.000 0.960 223 R CB -0.719 29.761 30.300 0.299 0.000 0.856 223 R HN 0.324 nan 8.270 nan 0.000 0.436 224 L N 0.141 121.323 121.223 -0.067 0.000 2.017 224 L HA -0.159 4.181 4.340 -0.001 0.000 0.208 224 L C 2.660 179.512 176.870 -0.031 0.000 1.073 224 L CA 1.377 56.131 54.840 -0.144 0.000 0.745 224 L CB -0.399 41.567 42.059 -0.156 0.000 0.894 224 L HN 0.157 nan 8.230 nan 0.000 0.432 225 M N -0.646 118.951 119.600 -0.004 0.000 2.117 225 M HA -0.208 4.272 4.480 -0.001 0.000 0.262 225 M C 1.833 178.063 176.300 -0.118 0.000 1.065 225 M CA 1.544 56.825 55.300 -0.032 0.000 1.114 225 M CB -0.521 32.082 32.600 0.005 0.000 1.361 225 M HN 0.176 nan 8.290 nan 0.000 0.408 226 D N 0.748 121.104 120.400 -0.073 0.000 2.104 226 D HA -0.110 4.529 4.640 -0.001 0.000 0.194 226 D C 2.021 178.234 176.300 -0.144 0.000 0.994 226 D CA 1.712 55.658 54.000 -0.090 0.000 0.830 226 D CB -0.282 40.536 40.800 0.029 0.000 0.959 226 D HN 0.332 nan 8.370 nan 0.000 0.452 227 A N 0.708 123.482 122.820 -0.078 0.000 1.908 227 A HA -0.278 4.041 4.320 -0.001 0.000 0.218 227 A C 2.127 179.621 177.584 -0.149 0.000 1.181 227 A CA 1.782 53.773 52.037 -0.077 0.000 0.627 227 A CB -0.660 18.294 19.000 -0.077 0.000 0.818 227 A HN 0.275 nan 8.150 nan 0.000 0.445 228 Q N -0.801 118.883 119.800 -0.193 0.000 2.046 228 Q HA -0.145 4.194 4.340 -0.001 0.000 0.200 228 Q C 2.393 178.215 176.000 -0.297 0.000 0.975 228 Q CA 1.558 57.218 55.803 -0.239 0.000 0.836 228 Q CB -0.204 28.377 28.738 -0.262 0.000 0.896 228 Q HN 0.630 nan 8.270 nan 0.000 0.428 229 R N -0.006 120.225 120.500 -0.447 0.000 2.081 229 R HA -0.112 4.228 4.340 -0.001 0.000 0.235 229 R C 2.317 178.246 176.300 -0.617 0.000 1.131 229 R CA 1.396 57.053 56.100 -0.739 0.000 0.960 229 R CB -0.391 29.098 30.300 -1.352 0.000 0.856 229 R HN 0.116 nan 8.270 nan 0.000 0.436 230 V N 0.465 120.133 119.914 -0.409 0.000 2.358 230 V HA -0.204 3.916 4.120 -0.001 0.000 0.246 230 V C 2.140 178.293 176.094 0.099 0.000 1.047 230 V CA 2.102 64.341 62.300 -0.101 0.000 1.035 230 V CB -0.549 31.199 31.823 -0.124 0.000 0.658 230 V HN 0.377 nan 8.190 nan 0.000 0.452 231 T N 0.542 115.095 114.554 -0.002 0.000 2.746 231 T HA -0.140 4.210 4.350 -0.001 0.000 0.267 231 T C 2.098 176.878 174.700 0.134 0.000 1.039 231 T CA 1.565 63.708 62.100 0.072 0.000 1.142 231 T CB -0.417 68.452 68.868 0.001 0.000 0.866 231 T HN 0.562 nan 8.240 nan 0.000 0.444 232 A N 1.469 124.301 122.820 0.020 0.000 1.883 232 A HA 0.071 4.391 4.320 -0.001 0.000 0.217 232 A C 2.641 180.370 177.584 0.242 0.000 1.186 232 A CA 1.905 53.990 52.037 0.080 0.000 0.624 232 A CB -1.371 17.557 19.000 -0.120 0.000 0.822 232 A HN 0.515 nan 8.150 nan 0.000 0.444 233 G N -2.258 106.635 108.800 0.155 0.000 2.422 233 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.218 233 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.218 233 G C 1.528 176.574 174.900 0.244 0.000 1.140 233 G CA 1.194 46.565 45.100 0.452 0.000 0.775 233 G HN 0.559 nan 8.290 nan 0.000 0.545 234 Y N 1.135 121.398 120.300 -0.062 0.000 2.200 234 Y HA 0.015 4.565 4.550 -0.001 0.000 0.290 234 Y C 2.563 178.480 175.900 0.029 0.000 1.137 234 Y CA 1.090 58.980 58.100 -0.349 0.000 1.163 234 Y CB -0.087 38.338 38.460 -0.058 0.000 0.988 234 Y HN 0.169 nan 8.280 nan 0.000 0.518 235 I N -0.182 120.556 120.570 0.280 0.000 2.226 235 I HA -0.306 3.864 4.170 -0.001 0.000 0.245 235 I C 2.398 178.762 176.117 0.412 0.000 1.100 235 I CA 1.661 63.136 61.300 0.291 0.000 1.374 235 I CB -0.445 37.750 38.000 0.326 0.000 1.057 235 I HN 0.224 nan 8.210 nan 0.000 0.413 236 Q N 1.266 121.313 119.800 0.412 0.000 2.096 236 Q HA -0.241 4.098 4.340 -0.001 0.000 0.204 236 Q C 2.074 178.256 176.000 0.303 0.000 0.982 236 Q CA 1.797 57.840 55.803 0.400 0.000 0.850 236 Q CB -0.421 28.604 28.738 0.478 0.000 0.901 236 Q HN 0.455 nan 8.270 nan 0.000 0.422 237 L N -0.685 120.650 121.223 0.187 0.000 2.046 237 L HA -0.080 4.260 4.340 -0.001 0.000 0.208 237 L C 1.944 178.904 176.870 0.149 0.000 1.077 237 L CA 2.058 56.956 54.840 0.097 0.000 0.747 237 L CB -0.919 41.016 42.059 -0.207 0.000 0.896 237 L HN 0.513 nan 8.230 nan 0.000 0.432 238 W N -0.244 121.025 121.300 -0.052 0.000 2.335 238 W HA -0.275 4.384 4.660 -0.001 0.000 0.311 238 W C 2.235 178.602 176.519 -0.253 0.000 1.213 238 W CA 2.158 59.318 57.345 -0.309 0.000 1.274 238 W CB -0.553 28.484 29.460 -0.704 0.000 1.148 238 W HN 0.193 nan 8.180 nan 0.000 0.498 239 F N 0.842 120.802 119.950 0.015 0.000 2.186 239 F HA -0.195 4.332 4.527 -0.001 0.000 0.299 239 F C 2.258 177.968 175.800 -0.150 0.000 1.090 239 F CA 2.014 59.928 58.000 -0.143 0.000 1.307 239 F CB -0.961 38.072 39.000 0.055 0.000 1.019 239 F HN -0.209 nan 8.300 nan 0.000 0.489 240 D N -0.687 119.778 120.400 0.108 0.000 2.144 240 D HA -0.124 4.515 4.640 -0.001 0.000 0.199 240 D C 2.264 178.506 176.300 -0.098 0.000 0.984 240 D CA 1.679 55.697 54.000 0.031 0.000 0.834 240 D CB -0.560 40.279 40.800 0.065 0.000 0.955 240 D HN 0.196 nan 8.370 nan 0.000 0.465 241 T N -0.643 113.769 114.554 -0.236 0.000 2.809 241 T HA -0.097 4.253 4.350 -0.001 0.000 0.260 241 T C 1.387 175.666 174.700 -0.702 0.000 1.039 241 T CA 0.890 62.689 62.100 -0.502 0.000 1.141 241 T CB -0.184 68.255 68.868 -0.715 0.000 0.869 241 T HN 0.203 nan 8.240 nan 0.000 0.437 242 Y N 0.789 120.813 120.300 -0.459 0.000 2.442 242 Y HA 0.476 5.025 4.550 -0.001 0.000 0.250 242 Y C 1.667 177.465 175.900 -0.171 0.000 1.113 242 Y CA -0.991 56.844 58.100 -0.442 0.000 1.273 242 Y CB -0.116 37.817 38.460 -0.878 0.000 1.138 242 Y HN 0.175 nan 8.280 nan 0.000 0.522 243 G N 0.000 108.799 108.800 -0.001 0.000 5.446 243 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 243 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 243 G CA 0.000 45.267 45.100 0.278 0.000 0.502 243 G HN 0.000 nan 8.290 nan 0.000 0.925