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 2fb5_1_C DATA FIRST_RESID 2 DATA SEQUENCE SNAMHEWGLS EELKIQTKQM IEIAEKELSI MRNAIDKEDE CILCKMEDIH DATA SEQUENCE HMLANVQTLA ATYYIQAYLS PYTESSSFIT TAIQHLSARK HGALIVVERN DATA SEQUENCE ETLEALIQTG TTLNAHLTAP LLESIFYPGN PLHDGAVLVK NNHIVSAANI DATA SEQUENCE LPLTKSTEVD PELGTRHRAA IGLSEKSDAL ILVVSEETGR TSFALNGILY DATA SEQUENCE TISL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.595 174.600 -0.009 0.000 1.055 2 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 2 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 3 N N 0.457 119.162 118.700 0.009 0.000 2.400 3 N HA 0.446 5.186 4.740 -0.000 0.000 0.267 3 N C 1.296 176.847 175.510 0.068 0.000 1.208 3 N CA 0.242 53.312 53.050 0.033 0.000 0.951 3 N CB 0.604 39.111 38.487 0.034 0.000 1.227 3 N HN 0.785 nan 8.380 nan 0.000 0.488 4 A N 4.728 127.564 122.820 0.027 0.000 1.978 4 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 4 A C 2.121 179.765 177.584 0.100 0.000 1.170 4 A CA 1.134 53.183 52.037 0.020 0.000 0.636 4 A CB -0.472 18.498 19.000 -0.051 0.000 0.810 4 A HN 0.861 nan 8.150 nan 0.000 0.448 5 M N -1.496 118.178 119.600 0.124 0.000 2.067 5 M HA -0.206 4.274 4.480 -0.000 0.000 0.260 5 M C 2.194 178.622 176.300 0.213 0.000 1.069 5 M CA 2.568 57.987 55.300 0.200 0.000 1.117 5 M CB -0.455 32.238 32.600 0.154 0.000 1.334 5 M HN 0.669 nan 8.290 nan 0.000 0.407 6 H N 0.467 119.583 119.070 0.076 0.000 2.319 6 H HA -0.143 4.413 4.556 0.000 0.000 0.299 6 H C 1.829 177.190 175.328 0.055 0.000 1.092 6 H CA 2.401 58.476 56.048 0.046 0.000 1.302 6 H CB 0.050 29.823 29.762 0.018 0.000 1.373 6 H HN 0.409 nan 8.280 nan 0.000 0.497 7 E N -0.523 119.749 120.200 0.121 0.000 2.150 7 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 7 E C 1.963 178.620 176.600 0.096 0.000 0.985 7 E CA 0.632 57.068 56.400 0.059 0.000 0.814 7 E CB -0.532 29.204 29.700 0.060 0.000 0.752 7 E HN 0.624 nan 8.360 nan 0.000 0.466 8 W N 1.884 123.141 121.300 -0.070 0.000 2.355 8 W HA -0.046 4.614 4.660 -0.000 0.000 0.309 8 W C 2.324 178.799 176.519 -0.073 0.000 1.206 8 W CA 1.948 59.257 57.345 -0.060 0.000 1.284 8 W CB -0.939 28.498 29.460 -0.039 0.000 1.145 8 W HN 0.078 nan 8.180 nan 0.000 0.502 9 G N 0.845 109.577 108.800 -0.112 0.000 2.469 9 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.219 9 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.219 9 G C 1.660 176.422 174.900 -0.230 0.000 1.150 9 G CA 1.442 46.379 45.100 -0.271 0.000 0.763 9 G HN 0.329 nan 8.290 nan 0.000 0.561 10 L N 0.535 121.635 121.223 -0.205 0.000 2.056 10 L HA -0.070 4.270 4.340 -0.000 0.000 0.207 10 L C 3.225 180.054 176.870 -0.070 0.000 1.078 10 L CA 1.192 55.940 54.840 -0.154 0.000 0.749 10 L CB -0.509 41.463 42.059 -0.144 0.000 0.901 10 L HN 0.185 nan 8.230 nan 0.000 0.433 11 S N -0.411 115.278 115.700 -0.018 0.000 2.359 11 S HA -0.184 4.286 4.470 -0.000 0.000 0.224 11 S C 1.876 176.543 174.600 0.112 0.000 1.035 11 S CA 1.242 59.485 58.200 0.071 0.000 1.018 11 S CB -0.216 63.052 63.200 0.114 0.000 0.876 11 S HN 0.395 nan 8.310 nan 0.000 0.448 12 E N 0.889 121.058 120.200 -0.052 0.000 2.110 12 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 12 E C 2.084 178.588 176.600 -0.160 0.000 0.988 12 E CA 0.748 57.053 56.400 -0.158 0.000 0.804 12 E CB -0.205 29.276 29.700 -0.365 0.000 0.745 12 E HN 0.462 nan 8.360 nan 0.000 0.458 13 E N 0.560 120.676 120.200 -0.139 0.000 2.106 13 E HA -0.074 4.276 4.350 -0.000 0.000 0.192 13 E C 2.380 178.919 176.600 -0.101 0.000 0.984 13 E CA 0.297 56.623 56.400 -0.123 0.000 0.806 13 E CB -0.175 29.457 29.700 -0.112 0.000 0.750 13 E HN 0.299 nan 8.360 nan 0.000 0.458 14 L N 0.648 121.837 121.223 -0.055 0.000 2.083 14 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 14 L C 2.634 179.414 176.870 -0.150 0.000 1.083 14 L CA 1.180 56.002 54.840 -0.029 0.000 0.752 14 L CB -0.329 41.783 42.059 0.090 0.000 0.899 14 L HN 0.065 nan 8.230 nan 0.000 0.433 15 K N 0.845 121.058 120.400 -0.311 0.000 2.026 15 K HA -0.178 4.142 4.320 -0.000 0.000 0.208 15 K C 2.076 178.468 176.600 -0.347 0.000 1.048 15 K CA 1.371 57.276 56.287 -0.636 0.000 0.929 15 K CB -0.087 31.953 32.500 -0.767 0.000 0.713 15 K HN 0.158 nan 8.250 nan 0.000 0.439 16 I N 1.113 121.542 120.570 -0.235 0.000 2.127 16 I HA -0.360 3.810 4.170 -0.000 0.000 0.241 16 I C 2.490 178.524 176.117 -0.138 0.000 1.075 16 I CA 1.582 62.782 61.300 -0.167 0.000 1.334 16 I CB -0.297 37.620 38.000 -0.137 0.000 1.040 16 I HN 0.341 nan 8.210 nan 0.000 0.405 17 Q N -0.110 119.617 119.800 -0.123 0.000 2.135 17 Q HA -0.192 4.148 4.340 -0.000 0.000 0.204 17 Q C 2.193 178.135 176.000 -0.097 0.000 0.981 17 Q CA 2.192 57.940 55.803 -0.092 0.000 0.856 17 Q CB -0.284 28.411 28.738 -0.071 0.000 0.902 17 Q HN 0.530 nan 8.270 nan 0.000 0.425 18 T N 1.127 115.603 114.554 -0.130 0.000 2.708 18 T HA -0.131 4.219 4.350 -0.000 0.000 0.266 18 T C 1.599 176.233 174.700 -0.110 0.000 1.037 18 T CA 1.163 63.190 62.100 -0.122 0.000 1.146 18 T CB -0.093 68.670 68.868 -0.176 0.000 0.865 18 T HN 0.237 nan 8.240 nan 0.000 0.435 19 K N 1.052 121.372 120.400 -0.134 0.000 2.097 19 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 19 K C 2.576 179.129 176.600 -0.078 0.000 1.049 19 K CA 1.137 57.362 56.287 -0.104 0.000 0.933 19 K CB -0.184 32.246 32.500 -0.115 0.000 0.717 19 K HN 0.463 nan 8.250 nan 0.000 0.442 20 Q N 0.118 119.871 119.800 -0.078 0.000 2.119 20 Q HA -0.136 4.204 4.340 -0.000 0.000 0.201 20 Q C 2.080 178.048 176.000 -0.054 0.000 0.972 20 Q CA 1.272 57.038 55.803 -0.062 0.000 0.847 20 Q CB -0.082 28.620 28.738 -0.060 0.000 0.903 20 Q HN 0.187 nan 8.270 nan 0.000 0.433 21 M N 0.348 119.913 119.600 -0.058 0.000 2.200 21 M HA -0.057 4.423 4.480 -0.000 0.000 0.265 21 M C 1.665 177.936 176.300 -0.049 0.000 1.066 21 M CA 1.339 56.606 55.300 -0.055 0.000 1.127 21 M CB 0.042 32.605 32.600 -0.062 0.000 1.379 21 M HN 0.131 nan 8.290 nan 0.000 0.420 22 I N -0.286 120.256 120.570 -0.047 0.000 2.226 22 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 22 I C 2.028 178.124 176.117 -0.035 0.000 1.100 22 I CA 1.494 62.772 61.300 -0.038 0.000 1.374 22 I CB -0.589 37.390 38.000 -0.035 0.000 1.057 22 I HN 0.362 nan 8.210 nan 0.000 0.413 23 E N 0.833 121.011 120.200 -0.038 0.000 2.110 23 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 23 E C 2.304 178.886 176.600 -0.030 0.000 0.988 23 E CA 1.183 57.564 56.400 -0.033 0.000 0.804 23 E CB -0.077 29.602 29.700 -0.035 0.000 0.745 23 E HN 0.505 nan 8.360 nan 0.000 0.458 24 I N 1.142 121.692 120.570 -0.032 0.000 2.226 24 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 24 I C 2.545 178.646 176.117 -0.027 0.000 1.100 24 I CA 1.020 62.304 61.300 -0.028 0.000 1.374 24 I CB -0.274 37.709 38.000 -0.030 0.000 1.057 24 I HN 0.084 nan 8.210 nan 0.000 0.413 25 A N 0.389 123.190 122.820 -0.032 0.000 1.898 25 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 25 A C 2.200 179.766 177.584 -0.029 0.000 1.181 25 A CA 1.575 53.592 52.037 -0.033 0.000 0.620 25 A CB -0.572 18.405 19.000 -0.038 0.000 0.819 25 A HN 0.424 nan 8.150 nan 0.000 0.442 26 E N -0.358 119.826 120.200 -0.026 0.000 2.085 26 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 26 E C 2.102 178.690 176.600 -0.020 0.000 0.994 26 E CA 1.489 57.876 56.400 -0.023 0.000 0.801 26 E CB -0.161 29.527 29.700 -0.021 0.000 0.743 26 E HN 0.667 nan 8.360 nan 0.000 0.453 27 K N 1.042 121.431 120.400 -0.020 0.000 2.026 27 K HA -0.250 4.070 4.320 -0.000 0.000 0.208 27 K C 2.128 178.719 176.600 -0.015 0.000 1.048 27 K CA 1.617 57.895 56.287 -0.016 0.000 0.929 27 K CB 0.041 32.531 32.500 -0.015 0.000 0.713 27 K HN -0.098 nan 8.250 nan 0.000 0.439 28 E N 0.812 121.003 120.200 -0.016 0.000 2.106 28 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 28 E C 1.931 178.520 176.600 -0.018 0.000 0.984 28 E CA 1.034 57.425 56.400 -0.015 0.000 0.806 28 E CB -0.116 29.576 29.700 -0.014 0.000 0.750 28 E HN 0.345 nan 8.360 nan 0.000 0.458 29 L N -0.193 121.016 121.223 -0.024 0.000 2.046 29 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 29 L C 2.582 179.441 176.870 -0.018 0.000 1.077 29 L CA 1.392 56.217 54.840 -0.025 0.000 0.747 29 L CB -0.561 41.481 42.059 -0.028 0.000 0.896 29 L HN 0.166 nan 8.230 nan 0.000 0.432 30 S N 0.171 115.861 115.700 -0.015 0.000 2.368 30 S HA -0.157 4.313 4.470 -0.000 0.000 0.225 30 S C 1.992 176.586 174.600 -0.010 0.000 1.030 30 S CA 1.126 59.319 58.200 -0.012 0.000 0.999 30 S CB -0.229 62.964 63.200 -0.011 0.000 0.844 30 S HN 0.295 nan 8.310 nan 0.000 0.459 31 I N 1.031 121.595 120.570 -0.009 0.000 2.179 31 I HA -0.207 3.963 4.170 -0.000 0.000 0.242 31 I C 2.661 178.774 176.117 -0.006 0.000 1.088 31 I CA 1.780 63.076 61.300 -0.007 0.000 1.357 31 I CB -0.342 37.655 38.000 -0.006 0.000 1.051 31 I HN 0.421 nan 8.210 nan 0.000 0.409 32 M N 0.457 120.052 119.600 -0.008 0.000 2.108 32 M HA -0.278 4.202 4.480 -0.000 0.000 0.261 32 M C 2.513 178.809 176.300 -0.006 0.000 1.066 32 M CA 1.805 57.101 55.300 -0.007 0.000 1.107 32 M CB -0.201 32.392 32.600 -0.012 0.000 1.356 32 M HN 0.062 nan 8.290 nan 0.000 0.406 33 R N -0.164 120.331 120.500 -0.008 0.000 2.120 33 R HA -0.141 4.199 4.340 -0.000 0.000 0.234 33 R C 1.374 177.671 176.300 -0.005 0.000 1.123 33 R CA 2.140 58.236 56.100 -0.006 0.000 0.975 33 R CB -0.203 30.093 30.300 -0.008 0.000 0.866 33 R HN 0.530 nan 8.270 nan 0.000 0.446 34 N N -0.350 118.347 118.700 -0.005 0.000 2.290 34 N HA -0.013 4.727 4.740 -0.000 0.000 0.179 34 N C 1.512 177.021 175.510 -0.002 0.000 1.016 34 N CA 0.900 53.948 53.050 -0.003 0.000 0.871 34 N CB 0.055 38.540 38.487 -0.004 0.000 0.987 34 N HN 0.220 nan 8.380 nan 0.000 0.431 35 A N 0.883 123.701 122.820 -0.002 0.000 2.015 35 A HA -0.032 4.288 4.320 -0.000 0.000 0.219 35 A C 2.066 179.650 177.584 -0.000 0.000 1.163 35 A CA 0.619 52.655 52.037 -0.001 0.000 0.646 35 A CB -0.597 18.402 19.000 -0.000 0.000 0.806 35 A HN 0.359 nan 8.150 nan 0.000 0.448 36 I N -0.320 120.250 120.570 -0.000 0.000 2.423 36 I HA -0.236 3.934 4.170 -0.000 0.000 0.254 36 I C 1.151 177.269 176.117 0.001 0.000 1.151 36 I CA 1.602 62.903 61.300 0.001 0.000 1.421 36 I CB -0.133 37.867 38.000 0.000 0.000 1.079 36 I HN 0.228 nan 8.210 nan 0.000 0.431 37 D N 1.248 121.648 120.400 0.000 0.000 2.310 37 D HA -0.076 4.564 4.640 -0.000 0.000 0.212 37 D C 0.521 176.821 176.300 0.000 0.000 0.965 37 D CA 0.883 54.883 54.000 0.000 0.000 0.879 37 D CB 0.000 40.800 40.800 -0.000 0.000 0.921 37 D HN 0.387 nan 8.370 nan 0.000 0.510 38 K N 1.086 121.486 120.400 0.001 0.000 2.227 38 K HA 0.099 4.419 4.320 -0.000 0.000 0.280 38 K C 1.002 177.603 176.600 0.001 0.000 1.041 38 K CA -0.190 56.098 56.287 0.001 0.000 0.905 38 K CB 1.935 34.436 32.500 0.001 0.000 1.068 38 K HN -0.038 nan 8.250 nan 0.000 0.470 39 E N 2.416 122.617 120.200 0.001 0.000 2.153 39 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 39 E C 0.565 177.166 176.600 0.002 0.000 0.988 39 E CA 1.537 57.938 56.400 0.002 0.000 0.811 39 E CB 0.264 29.965 29.700 0.001 0.000 0.746 39 E HN 0.602 nan 8.360 nan 0.000 0.466 40 D N 0.241 120.642 120.400 0.002 0.000 2.325 40 D HA 0.013 4.653 4.640 -0.000 0.000 0.234 40 D C -0.286 176.016 176.300 0.002 0.000 1.122 40 D CA 0.156 54.157 54.000 0.002 0.000 0.850 40 D CB -0.099 40.702 40.800 0.002 0.000 0.921 40 D HN 0.131 nan 8.370 nan 0.000 0.513 41 E N -0.378 119.824 120.200 0.003 0.000 2.288 41 E HA 0.379 4.729 4.350 -0.000 0.000 0.268 41 E C -1.173 175.429 176.600 0.004 0.000 0.885 41 E CA -0.898 55.504 56.400 0.003 0.000 0.767 41 E CB 2.442 32.144 29.700 0.003 0.000 1.220 41 E HN 0.058 nan 8.360 nan 0.000 0.427 42 C N 4.412 123.715 119.300 0.005 0.000 2.356 42 C HA 0.365 4.825 4.460 -0.000 0.000 0.324 42 C C 1.508 176.503 174.990 0.008 0.000 1.167 42 C CA -0.542 58.480 59.018 0.007 0.000 1.420 42 C CB -1.425 26.319 27.740 0.007 0.000 2.036 42 C HN 0.933 nan 8.230 nan 0.000 0.435 43 I N 3.151 123.726 120.570 0.008 0.000 3.083 43 I HA -0.017 4.153 4.170 -0.000 0.000 0.273 43 I C 1.471 177.596 176.117 0.014 0.000 1.297 43 I CA 1.203 62.508 61.300 0.008 0.000 1.452 43 I CB -0.204 37.799 38.000 0.004 0.000 1.078 43 I HN 0.644 nan 8.210 nan 0.000 0.484 44 L N 1.438 122.671 121.223 0.017 0.000 2.187 44 L HA -0.198 4.142 4.340 -0.000 0.000 0.213 44 L C 2.881 179.768 176.870 0.028 0.000 1.100 44 L CA 1.414 56.269 54.840 0.025 0.000 0.765 44 L CB -0.769 41.303 42.059 0.022 0.000 0.904 44 L HN 0.716 nan 8.230 nan 0.000 0.437 45 C N -1.562 117.751 119.300 0.021 0.000 2.449 45 C HA -0.014 4.446 4.460 -0.000 0.000 0.283 45 C C 2.195 177.201 174.990 0.026 0.000 1.453 45 C CA -0.138 58.893 59.018 0.021 0.000 1.779 45 C CB -0.681 27.067 27.740 0.014 0.000 1.779 45 C HN 0.315 nan 8.230 nan 0.000 0.546 46 K N 0.294 120.709 120.400 0.025 0.000 2.353 46 K HA 0.236 4.556 4.320 -0.000 0.000 0.195 46 K C 1.830 178.451 176.600 0.035 0.000 1.031 46 K CA 0.194 56.495 56.287 0.025 0.000 1.079 46 K CB -0.177 32.330 32.500 0.011 0.000 0.857 46 K HN 0.479 nan 8.250 nan 0.000 0.535 47 M N 0.882 120.516 119.600 0.057 0.000 2.132 47 M HA -0.121 4.359 4.480 -0.000 0.000 0.263 47 M C 2.093 178.517 176.300 0.207 0.000 1.065 47 M CA 1.472 56.831 55.300 0.099 0.000 1.122 47 M CB -0.686 32.005 32.600 0.152 0.000 1.365 47 M HN 0.270 nan 8.290 nan 0.000 0.411 48 E N 0.747 121.049 120.200 0.170 0.000 2.058 48 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 48 E C 1.281 177.974 176.600 0.155 0.000 0.997 48 E CA 1.734 58.230 56.400 0.161 0.000 0.801 48 E CB -0.038 29.707 29.700 0.075 0.000 0.746 48 E HN 0.375 nan 8.360 nan 0.000 0.450 49 D N 0.954 121.416 120.400 0.104 0.000 2.104 49 D HA -0.173 4.467 4.640 -0.000 0.000 0.194 49 D C 2.153 178.512 176.300 0.099 0.000 0.994 49 D CA 1.360 55.423 54.000 0.104 0.000 0.830 49 D CB -0.292 40.545 40.800 0.062 0.000 0.959 49 D HN 0.355 nan 8.370 nan 0.000 0.452 50 I N 0.484 121.073 120.570 0.032 0.000 2.315 50 I HA -0.209 3.960 4.170 -0.000 0.000 0.248 50 I C 2.308 178.391 176.117 -0.058 0.000 1.117 50 I CA 0.893 62.166 61.300 -0.046 0.000 1.404 50 I CB -0.514 37.413 38.000 -0.122 0.000 1.071 50 I HN 0.140 nan 8.210 nan 0.000 0.419 51 H N -0.306 118.797 119.070 0.056 0.000 2.352 51 H HA -0.246 4.310 4.556 -0.000 0.000 0.299 51 H C 2.285 177.668 175.328 0.091 0.000 1.097 51 H CA 2.155 58.239 56.048 0.060 0.000 1.311 51 H CB -0.503 29.293 29.762 0.056 0.000 1.377 51 H HN 0.422 nan 8.280 nan 0.000 0.504 52 H N 0.546 119.689 119.070 0.122 0.000 2.387 52 H HA -0.053 4.503 4.556 -0.000 0.000 0.299 52 H C 2.379 177.734 175.328 0.044 0.000 1.090 52 H CA 1.464 57.555 56.048 0.071 0.000 1.332 52 H CB -0.174 29.620 29.762 0.053 0.000 1.386 52 H HN 0.176 nan 8.280 nan 0.000 0.516 53 M N -0.899 118.670 119.600 -0.053 0.000 2.117 53 M HA -0.124 4.356 4.480 -0.000 0.000 0.262 53 M C 2.115 178.358 176.300 -0.095 0.000 1.065 53 M CA 1.367 56.596 55.300 -0.118 0.000 1.114 53 M CB -0.152 32.418 32.600 -0.050 0.000 1.361 53 M HN 0.320 nan 8.290 nan 0.000 0.408 54 L N 0.387 121.586 121.223 -0.040 0.000 2.156 54 L HA 0.025 4.365 4.340 -0.000 0.000 0.208 54 L C 2.466 179.335 176.870 -0.002 0.000 1.095 54 L CA 1.698 56.528 54.840 -0.016 0.000 0.770 54 L CB -0.787 41.272 42.059 0.001 0.000 0.914 54 L HN 0.177 nan 8.230 nan 0.000 0.439 55 A N -0.332 122.492 122.820 0.006 0.000 1.902 55 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 55 A C 2.066 179.629 177.584 -0.035 0.000 1.181 55 A CA 1.806 53.853 52.037 0.017 0.000 0.623 55 A CB -0.720 18.326 19.000 0.077 0.000 0.818 55 A HN 0.567 nan 8.150 nan 0.000 0.443 56 N N 0.243 118.861 118.700 -0.136 0.000 2.120 56 N HA -0.121 4.619 4.740 -0.000 0.000 0.188 56 N C 1.714 177.187 175.510 -0.061 0.000 1.024 56 N CA 1.556 54.525 53.050 -0.134 0.000 0.852 56 N CB -0.745 37.601 38.487 -0.234 0.000 1.003 56 N HN 0.240 nan 8.380 nan 0.000 0.424 57 V N 1.401 121.284 119.914 -0.051 0.000 2.282 57 V HA -0.287 3.833 4.120 -0.000 0.000 0.249 57 V C 2.551 178.656 176.094 0.017 0.000 1.057 57 V CA 1.956 64.245 62.300 -0.018 0.000 1.032 57 V CB -0.647 31.169 31.823 -0.012 0.000 0.645 57 V HN 0.356 nan 8.190 nan 0.000 0.447 58 Q N -0.324 119.493 119.800 0.028 0.000 2.084 58 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 58 Q C 2.188 178.231 176.000 0.072 0.000 0.978 58 Q CA 2.466 58.305 55.803 0.060 0.000 0.844 58 Q CB -0.352 28.421 28.738 0.057 0.000 0.898 58 Q HN 0.641 nan 8.270 nan 0.000 0.426 59 T N 0.699 115.282 114.554 0.047 0.000 2.777 59 T HA -0.086 4.264 4.350 -0.000 0.000 0.266 59 T C 1.669 176.401 174.700 0.053 0.000 1.040 59 T CA 1.291 63.422 62.100 0.051 0.000 1.141 59 T CB -0.185 68.703 68.868 0.032 0.000 0.868 59 T HN 0.219 nan 8.240 nan 0.000 0.444 60 L N 0.607 121.849 121.223 0.031 0.000 2.056 60 L HA -0.028 4.312 4.340 -0.000 0.000 0.207 60 L C 3.002 179.904 176.870 0.053 0.000 1.078 60 L CA 1.142 55.995 54.840 0.022 0.000 0.749 60 L CB -0.583 41.466 42.059 -0.015 0.000 0.901 60 L HN 0.227 nan 8.230 nan 0.000 0.433 61 A N -0.087 122.780 122.820 0.078 0.000 1.902 61 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 61 A C 2.505 180.247 177.584 0.264 0.000 1.181 61 A CA 1.726 53.853 52.037 0.150 0.000 0.623 61 A CB -0.712 18.412 19.000 0.208 0.000 0.818 61 A HN 0.403 nan 8.150 nan 0.000 0.443 62 A N -0.911 122.046 122.820 0.229 0.000 1.902 62 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 62 A C 2.305 179.990 177.584 0.170 0.000 1.181 62 A CA 2.276 54.467 52.037 0.257 0.000 0.623 62 A CB -1.318 17.801 19.000 0.198 0.000 0.818 62 A HN 0.431 nan 8.150 nan 0.000 0.443 63 T N -1.276 113.339 114.554 0.102 0.000 2.720 63 T HA -0.203 4.147 4.350 -0.000 0.000 0.268 63 T C 1.787 176.485 174.700 -0.003 0.000 1.037 63 T CA 1.742 63.870 62.100 0.046 0.000 1.144 63 T CB -0.482 68.409 68.868 0.037 0.000 0.864 63 T HN 0.592 nan 8.240 nan 0.000 0.444 64 Y N 1.061 121.285 120.300 -0.127 0.000 2.097 64 Y HA -0.234 4.316 4.550 -0.000 0.000 0.282 64 Y C 2.073 177.762 175.900 -0.352 0.000 1.152 64 Y CA 1.071 59.007 58.100 -0.274 0.000 1.136 64 Y CB -0.744 37.465 38.460 -0.419 0.000 0.975 64 Y HN 0.219 nan 8.280 nan 0.000 0.498 65 Y N -0.295 119.748 120.300 -0.428 0.000 2.242 65 Y HA -0.215 4.335 4.550 -0.000 0.000 0.291 65 Y C 2.483 178.021 175.900 -0.604 0.000 1.137 65 Y CA 1.062 58.724 58.100 -0.729 0.000 1.181 65 Y CB -0.518 37.746 38.460 -0.326 0.000 0.989 65 Y HN 0.152 nan 8.280 nan 0.000 0.527 66 I N -0.063 120.408 120.570 -0.165 0.000 2.179 66 I HA -0.305 3.865 4.170 -0.000 0.000 0.242 66 I C 2.429 178.447 176.117 -0.164 0.000 1.088 66 I CA 1.598 62.812 61.300 -0.143 0.000 1.357 66 I CB -1.329 36.642 38.000 -0.049 0.000 1.051 66 I HN 0.256 nan 8.210 nan 0.000 0.409 67 Q N 1.428 121.105 119.800 -0.205 0.000 2.020 67 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 67 Q C 2.232 178.093 176.000 -0.232 0.000 0.982 67 Q CA 2.611 58.304 55.803 -0.183 0.000 0.838 67 Q CB -0.415 28.228 28.738 -0.158 0.000 0.899 67 Q HN 0.431 nan 8.270 nan 0.000 0.423 68 A N -0.739 121.800 122.820 -0.467 0.000 1.902 68 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 68 A C 1.794 179.284 177.584 -0.157 0.000 1.181 68 A CA 1.541 53.319 52.037 -0.432 0.000 0.623 68 A CB -0.880 17.595 19.000 -0.875 0.000 0.818 68 A HN 0.555 nan 8.150 nan 0.000 0.443 69 Y N -0.581 119.640 120.300 -0.131 0.000 2.365 69 Y HA 0.155 4.705 4.550 -0.000 0.000 0.293 69 Y C 1.957 177.884 175.900 0.045 0.000 1.119 69 Y CA 0.431 58.500 58.100 -0.052 0.000 1.203 69 Y CB -0.265 38.097 38.460 -0.162 0.000 1.026 69 Y HN 0.167 nan 8.280 nan 0.000 0.549 70 L N -1.248 120.056 121.223 0.136 0.000 2.537 70 L HA 0.016 4.356 4.340 -0.000 0.000 0.224 70 L C 2.353 179.274 176.870 0.084 0.000 1.065 70 L CA 0.841 55.766 54.840 0.143 0.000 0.860 70 L CB -0.480 41.607 42.059 0.046 0.000 1.086 70 L HN 0.119 nan 8.230 nan 0.000 0.482 71 S N 0.870 116.566 115.700 -0.006 0.000 2.387 71 S HA -0.087 4.383 4.470 -0.000 0.000 0.230 71 S C -0.524 174.003 174.600 -0.123 0.000 1.035 71 S CA 0.985 59.155 58.200 -0.050 0.000 1.014 71 S CB -1.675 61.495 63.200 -0.049 0.000 0.836 71 S HN 0.231 nan 8.310 nan 0.000 0.466 72 P HA 0.057 nan 4.420 nan 0.000 0.230 72 P C 0.179 177.090 177.300 -0.648 0.000 1.158 72 P CA 0.882 63.651 63.100 -0.551 0.000 0.769 72 P CB -0.175 30.975 31.700 -0.916 0.000 0.807 73 Y N -2.698 117.599 120.300 -0.005 0.000 2.426 73 Y HA 0.335 4.885 4.550 -0.000 0.000 0.249 73 Y C 0.961 176.863 175.900 0.003 0.000 1.103 73 Y CA -0.017 58.082 58.100 -0.002 0.000 1.256 73 Y CB 0.394 38.852 38.460 -0.004 0.000 1.208 73 Y HN -0.193 nan 8.280 nan 0.000 0.519 74 T N -0.608 114.007 114.554 0.102 0.000 2.889 74 T HA 0.319 4.669 4.350 -0.000 0.000 0.315 74 T C -0.298 174.405 174.700 0.006 0.000 1.291 74 T CA -0.444 61.693 62.100 0.061 0.000 1.028 74 T CB 1.571 70.480 68.868 0.068 0.000 1.235 74 T HN 0.201 nan 8.240 nan 0.000 0.491 75 E N 1.344 121.534 120.200 -0.016 0.000 2.476 75 E HA 0.215 4.565 4.350 -0.000 0.000 0.196 75 E C 0.574 177.094 176.600 -0.132 0.000 1.029 75 E CA -0.126 56.236 56.400 -0.063 0.000 0.896 75 E CB 0.519 30.183 29.700 -0.060 0.000 1.012 75 E HN 0.375 nan 8.360 nan 0.000 0.475 76 S N 0.223 115.863 115.700 -0.100 0.000 2.574 76 S HA -0.009 4.461 4.470 -0.000 0.000 0.242 76 S C 1.675 176.238 174.600 -0.062 0.000 0.982 76 S CA -0.052 58.059 58.200 -0.149 0.000 0.977 76 S CB 0.335 63.511 63.200 -0.041 0.000 0.814 76 S HN 0.295 nan 8.310 nan 0.000 0.464 77 S N 1.933 117.602 115.700 -0.051 0.000 2.402 77 S HA -0.138 4.332 4.470 -0.000 0.000 0.229 77 S C 2.073 176.682 174.600 0.016 0.000 1.021 77 S CA 1.310 59.506 58.200 -0.007 0.000 0.974 77 S CB -0.574 62.617 63.200 -0.015 0.000 0.800 77 S HN 0.583 nan 8.310 nan 0.000 0.484 78 S N 1.344 117.037 115.700 -0.012 0.000 2.368 78 S HA -0.004 4.466 4.470 -0.000 0.000 0.224 78 S C 1.622 176.347 174.600 0.210 0.000 1.029 78 S CA 0.691 58.925 58.200 0.056 0.000 0.988 78 S CB -0.914 62.299 63.200 0.022 0.000 0.838 78 S HN 0.392 nan 8.310 nan 0.000 0.462 79 F N 2.125 122.066 119.950 -0.015 0.000 2.134 79 F HA 0.163 4.690 4.527 -0.000 0.000 0.299 79 F C 2.283 178.072 175.800 -0.019 0.000 1.097 79 F CA -0.322 57.664 58.000 -0.023 0.000 1.264 79 F CB -1.064 37.914 39.000 -0.035 0.000 1.001 79 F HN 0.206 nan 8.300 nan 0.000 0.479 80 I N -0.109 120.581 120.570 0.200 0.000 2.179 80 I HA -0.324 3.846 4.170 -0.000 0.000 0.242 80 I C 2.524 178.684 176.117 0.071 0.000 1.088 80 I CA 1.952 63.321 61.300 0.114 0.000 1.357 80 I CB -0.934 37.119 38.000 0.088 0.000 1.051 80 I HN 0.199 nan 8.210 nan 0.000 0.409 81 T N -2.209 112.381 114.554 0.060 0.000 2.746 81 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 81 T C 1.844 176.532 174.700 -0.021 0.000 1.039 81 T CA 1.950 64.067 62.100 0.029 0.000 1.142 81 T CB -0.946 67.940 68.868 0.031 0.000 0.866 81 T HN 0.231 nan 8.240 nan 0.000 0.444 82 T N 2.222 116.755 114.554 -0.035 0.000 2.708 82 T HA 0.061 4.411 4.350 -0.000 0.000 0.266 82 T C 2.490 177.017 174.700 -0.288 0.000 1.037 82 T CA 1.420 63.404 62.100 -0.193 0.000 1.146 82 T CB -0.923 67.863 68.868 -0.137 0.000 0.865 82 T HN 0.623 nan 8.240 nan 0.000 0.435 83 A N 1.635 124.403 122.820 -0.086 0.000 1.883 83 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 83 A C 2.257 179.857 177.584 0.028 0.000 1.186 83 A CA 1.171 53.215 52.037 0.012 0.000 0.624 83 A CB -0.719 18.332 19.000 0.086 0.000 0.822 83 A HN 0.380 nan 8.150 nan 0.000 0.444 84 I N 0.041 120.616 120.570 0.008 0.000 2.163 84 I HA -0.286 3.884 4.170 -0.000 0.000 0.243 84 I C 2.629 178.749 176.117 0.005 0.000 1.085 84 I CA 1.746 63.052 61.300 0.010 0.000 1.347 84 I CB -1.599 36.412 38.000 0.019 0.000 1.044 84 I HN 0.497 nan 8.210 nan 0.000 0.408 85 Q N -0.544 119.237 119.800 -0.033 0.000 2.061 85 Q HA -0.231 4.109 4.340 -0.000 0.000 0.204 85 Q C 2.291 178.328 176.000 0.060 0.000 0.984 85 Q CA 1.495 57.287 55.803 -0.018 0.000 0.846 85 Q CB -0.198 28.494 28.738 -0.077 0.000 0.902 85 Q HN 0.553 nan 8.270 nan 0.000 0.421 86 H N 0.338 119.417 119.070 0.015 0.000 2.321 86 H HA -0.076 4.480 4.556 -0.000 0.000 0.300 86 H C 2.131 177.438 175.328 -0.035 0.000 1.087 86 H CA 1.108 57.157 56.048 0.000 0.000 1.319 86 H CB -0.385 29.393 29.762 0.026 0.000 1.379 86 H HN 0.175 nan 8.280 nan 0.000 0.501 87 L N -0.416 120.881 121.223 0.124 0.000 2.046 87 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 87 L C 2.739 179.589 176.870 -0.034 0.000 1.077 87 L CA 1.374 56.239 54.840 0.041 0.000 0.747 87 L CB -0.497 41.607 42.059 0.076 0.000 0.896 87 L HN 0.192 nan 8.230 nan 0.000 0.432 88 S N -0.173 115.526 115.700 -0.002 0.000 2.353 88 S HA -0.254 4.216 4.470 -0.000 0.000 0.222 88 S C 2.188 176.771 174.600 -0.028 0.000 1.035 88 S CA 1.437 59.633 58.200 -0.007 0.000 1.025 88 S CB -0.220 62.989 63.200 0.015 0.000 0.902 88 S HN 0.438 nan 8.310 nan 0.000 0.440 89 A N 1.357 124.166 122.820 -0.017 0.000 1.948 89 A HA -0.106 4.214 4.320 -0.000 0.000 0.220 89 A C 2.199 179.725 177.584 -0.097 0.000 1.177 89 A CA 1.661 53.681 52.037 -0.030 0.000 0.636 89 A CB -0.553 18.452 19.000 0.009 0.000 0.815 89 A HN 0.666 nan 8.150 nan 0.000 0.449 90 R N -1.163 119.212 120.500 -0.208 0.000 2.297 90 R HA 0.118 4.458 4.340 -0.000 0.000 0.197 90 R C -0.149 175.949 176.300 -0.338 0.000 0.943 90 R CA 0.332 56.192 56.100 -0.399 0.000 1.038 90 R CB -0.010 29.758 30.300 -0.886 0.000 0.957 90 R HN 0.453 nan 8.270 nan 0.000 0.484 91 K N 0.760 121.058 120.400 -0.170 0.000 3.096 91 K HA -0.211 4.109 4.320 -0.000 0.000 0.266 91 K C -1.162 175.473 176.600 0.059 0.000 1.043 91 K CA 0.694 56.955 56.287 -0.042 0.000 0.758 91 K CB -1.801 30.694 32.500 -0.010 0.000 1.260 91 K HN 0.576 nan 8.250 nan 0.000 0.481 92 H N -0.086 118.964 119.070 -0.033 0.000 2.652 92 H HA 0.227 4.783 4.556 -0.000 0.000 0.298 92 H C 1.204 176.514 175.328 -0.031 0.000 1.076 92 H CA -0.488 55.538 56.048 -0.036 0.000 1.360 92 H CB 1.091 30.836 29.762 -0.028 0.000 1.421 92 H HN 0.358 nan 8.280 nan 0.000 0.464 93 G N 2.231 111.094 108.800 0.105 0.000 2.321 93 G HA2 0.337 4.297 3.960 -0.000 0.000 0.237 93 G HA3 0.337 4.297 3.960 -0.000 0.000 0.237 93 G C -0.446 174.380 174.900 -0.124 0.000 1.282 93 G CA 0.043 45.152 45.100 0.015 0.000 0.886 93 G HN 0.703 nan 8.290 nan 0.000 0.528 94 A N 1.471 124.078 122.820 -0.356 0.000 2.572 94 A HA 0.744 5.064 4.320 -0.000 0.000 0.295 94 A C -1.369 175.830 177.584 -0.642 0.000 1.072 94 A CA -0.645 50.802 52.037 -0.984 0.000 0.691 94 A CB 2.148 20.513 19.000 -1.058 0.000 1.291 94 A HN 1.459 nan 8.150 nan 0.000 0.404 95 L N 1.988 122.815 121.223 -0.660 0.000 2.555 95 L HA 0.665 5.005 4.340 -0.000 0.000 0.264 95 L C -1.792 175.082 176.870 0.006 0.000 0.972 95 L CA 0.093 54.820 54.840 -0.189 0.000 0.876 95 L CB 0.998 43.028 42.059 -0.050 0.000 1.216 95 L HN 0.579 nan 8.230 nan 0.000 0.415 96 I N 5.715 126.283 120.570 -0.003 0.000 2.411 96 I HA 0.381 4.551 4.170 -0.000 0.000 0.284 96 I C -0.534 175.620 176.117 0.063 0.000 1.012 96 I CA -0.931 60.424 61.300 0.092 0.000 1.119 96 I CB 1.936 39.990 38.000 0.091 0.000 1.261 96 I HN 0.178 nan 8.210 nan 0.000 0.448 97 V N 7.307 127.262 119.914 0.068 0.000 2.432 97 V HA 0.199 4.319 4.120 -0.000 0.000 0.271 97 V C 0.225 176.339 176.094 0.033 0.000 1.046 97 V CA -0.466 61.857 62.300 0.039 0.000 0.945 97 V CB 1.504 33.346 31.823 0.031 0.000 0.992 97 V HN 0.383 nan 8.190 nan 0.000 0.471 98 V N 4.953 124.874 119.914 0.011 0.000 2.328 98 V HA 0.281 4.401 4.120 -0.000 0.000 0.278 98 V C 0.366 176.436 176.094 -0.040 0.000 1.021 98 V CA -0.638 61.664 62.300 0.003 0.000 0.838 98 V CB 1.227 33.054 31.823 0.007 0.000 0.999 98 V HN 0.956 nan 8.190 nan 0.000 0.447 99 E N 4.866 125.048 120.200 -0.030 0.000 2.414 99 E HA 0.194 4.544 4.350 -0.000 0.000 0.263 99 E C 0.370 176.870 176.600 -0.167 0.000 1.000 99 E CA 0.082 56.437 56.400 -0.075 0.000 0.914 99 E CB 0.786 30.467 29.700 -0.031 0.000 0.948 99 E HN 0.602 nan 8.360 nan 0.000 0.444 100 R N 2.696 123.000 120.500 -0.327 0.000 2.328 100 R HA 0.178 4.518 4.340 -0.000 0.000 0.114 100 R C 1.679 177.624 176.300 -0.591 0.000 1.543 100 R CA -0.319 55.280 56.100 -0.835 0.000 1.352 100 R CB -0.412 29.272 30.300 -1.026 0.000 1.142 100 R HN 0.540 nan 8.270 nan 0.000 0.443 101 N N 0.989 119.376 118.700 -0.521 0.000 2.354 101 N HA -0.074 4.666 4.740 -0.000 0.000 0.179 101 N C -0.595 174.870 175.510 -0.075 0.000 1.021 101 N CA 0.691 53.671 53.050 -0.116 0.000 0.887 101 N CB 0.455 38.938 38.487 -0.005 0.000 0.974 101 N HN 0.288 nan 8.380 nan 0.000 0.437 102 E N 0.622 120.755 120.200 -0.112 0.000 2.197 102 E HA 0.172 4.522 4.350 -0.000 0.000 0.281 102 E C -0.774 175.791 176.600 -0.059 0.000 0.995 102 E CA -0.349 56.010 56.400 -0.067 0.000 0.808 102 E CB 1.737 31.399 29.700 -0.063 0.000 1.093 102 E HN -0.045 nan 8.360 nan 0.000 0.394 103 T N 2.663 117.196 114.554 -0.035 0.000 2.919 103 T HA 0.136 4.486 4.350 -0.000 0.000 0.302 103 T C 0.809 175.494 174.700 -0.025 0.000 1.031 103 T CA 0.140 62.225 62.100 -0.025 0.000 1.127 103 T CB 0.293 69.152 68.868 -0.015 0.000 0.952 103 T HN 0.370 nan 8.240 nan 0.000 0.540 104 L N 2.386 123.597 121.223 -0.020 0.000 2.966 104 L HA 0.186 4.526 4.340 -0.000 0.000 0.262 104 L C 2.323 179.187 176.870 -0.011 0.000 1.165 104 L CA -0.193 54.636 54.840 -0.018 0.000 0.978 104 L CB 0.065 42.113 42.059 -0.019 0.000 1.337 104 L HN 0.616 nan 8.230 nan 0.000 0.563 105 E N 1.771 121.965 120.200 -0.010 0.000 2.204 105 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 105 E C 1.658 178.254 176.600 -0.007 0.000 0.989 105 E CA 1.521 57.916 56.400 -0.007 0.000 0.824 105 E CB 0.096 29.792 29.700 -0.007 0.000 0.756 105 E HN 0.355 nan 8.360 nan 0.000 0.477 106 A N 0.700 123.515 122.820 -0.008 0.000 2.169 106 A HA 0.209 4.529 4.320 -0.000 0.000 0.212 106 A C 2.200 179.780 177.584 -0.007 0.000 1.153 106 A CA 0.275 52.307 52.037 -0.007 0.000 0.756 106 A CB -0.219 18.776 19.000 -0.008 0.000 0.813 106 A HN 0.242 nan 8.150 nan 0.000 0.471 107 L N -0.958 120.260 121.223 -0.008 0.000 2.556 107 L HA 0.363 4.703 4.340 -0.000 0.000 0.226 107 L C -0.013 176.854 176.870 -0.005 0.000 1.089 107 L CA 0.188 55.024 54.840 -0.008 0.000 0.864 107 L CB 0.257 42.310 42.059 -0.011 0.000 1.067 107 L HN 0.182 nan 8.230 nan 0.000 0.477 108 I N 0.174 120.742 120.570 -0.004 0.000 2.378 108 I HA 0.194 4.364 4.170 -0.000 0.000 0.291 108 I C -0.411 175.705 176.117 -0.001 0.000 0.992 108 I CA -0.423 60.877 61.300 -0.001 0.000 1.154 108 I CB 1.800 39.801 38.000 0.002 0.000 1.315 108 I HN 0.035 nan 8.210 nan 0.000 0.448 109 Q N 4.474 124.274 119.800 -0.001 0.000 2.322 109 Q HA 0.278 4.618 4.340 -0.000 0.000 0.256 109 Q C -0.483 175.516 176.000 -0.002 0.000 0.960 109 Q CA -0.355 55.446 55.803 -0.002 0.000 0.934 109 Q CB 1.283 30.019 28.738 -0.003 0.000 1.200 109 Q HN 0.528 nan 8.270 nan 0.000 0.435 110 T N 1.948 116.501 114.554 -0.002 0.000 2.901 110 T HA 0.171 4.521 4.350 -0.000 0.000 0.301 110 T C 1.010 175.707 174.700 -0.005 0.000 1.012 110 T CA 0.028 62.127 62.100 -0.002 0.000 1.135 110 T CB 1.092 69.959 68.868 -0.002 0.000 0.936 110 T HN 0.814 nan 8.240 nan 0.000 0.539 111 G N 2.574 111.369 108.800 -0.008 0.000 2.632 111 G HA2 0.189 4.149 3.960 -0.000 0.000 0.220 111 G HA3 0.189 4.149 3.960 -0.000 0.000 0.220 111 G C 0.118 175.010 174.900 -0.013 0.000 1.439 111 G CA 0.082 45.174 45.100 -0.013 0.000 0.934 111 G HN 0.630 nan 8.290 nan 0.000 0.536 112 T N 0.900 115.445 114.554 -0.016 0.000 2.807 112 T HA 0.543 4.893 4.350 -0.000 0.000 0.279 112 T C -0.622 174.073 174.700 -0.008 0.000 0.993 112 T CA -0.231 61.861 62.100 -0.013 0.000 0.970 112 T CB 1.731 70.588 68.868 -0.019 0.000 0.950 112 T HN 0.107 nan 8.240 nan 0.000 0.441 113 T N 3.947 118.500 114.554 -0.002 0.000 2.832 113 T HA 0.318 4.668 4.350 -0.000 0.000 0.296 113 T C 0.778 175.483 174.700 0.010 0.000 0.968 113 T CA -0.312 61.791 62.100 0.004 0.000 1.107 113 T CB 0.700 69.571 68.868 0.004 0.000 0.916 113 T HN 0.292 nan 8.240 nan 0.000 0.517 114 L N 2.746 123.980 121.223 0.020 0.000 2.515 114 L HA 0.340 4.680 4.340 -0.000 0.000 0.202 114 L C 1.059 177.964 176.870 0.058 0.000 1.056 114 L CA 0.287 55.146 54.840 0.031 0.000 0.847 114 L CB -0.482 41.594 42.059 0.027 0.000 1.131 114 L HN 0.698 nan 8.230 nan 0.000 0.484 115 N N 0.081 118.825 118.700 0.074 0.000 2.714 115 N HA -0.181 4.559 4.740 -0.000 0.000 0.252 115 N C -0.113 175.529 175.510 0.221 0.000 1.014 115 N CA 0.235 53.356 53.050 0.117 0.000 0.735 115 N CB -0.720 37.800 38.487 0.055 0.000 0.924 115 N HN 0.419 nan 8.380 nan 0.000 0.540 116 A N 0.140 123.076 122.820 0.192 0.000 2.282 116 A HA 0.463 4.783 4.320 -0.000 0.000 0.319 116 A C 0.129 177.787 177.584 0.124 0.000 1.121 116 A CA -0.468 51.663 52.037 0.156 0.000 0.836 116 A CB 0.517 19.566 19.000 0.082 0.000 1.146 116 A HN 0.457 nan 8.150 nan 0.000 0.494 117 H N 0.821 119.864 119.070 -0.044 0.000 3.070 117 H HA 0.202 4.758 4.556 0.000 0.000 0.313 117 H C -0.215 175.092 175.328 -0.036 0.000 0.997 117 H CA 0.246 56.216 56.048 -0.130 0.000 1.438 117 H CB 0.182 29.906 29.762 -0.064 0.000 1.455 117 H HN 0.559 nan 8.280 nan 0.000 0.575 118 L N 6.116 127.146 121.223 -0.322 0.000 2.313 118 L HA 0.280 4.620 4.340 -0.000 0.000 0.282 118 L C -0.265 176.415 176.870 -0.317 0.000 1.092 118 L CA 0.159 54.878 54.840 -0.201 0.000 0.831 118 L CB 0.105 42.147 42.059 -0.028 0.000 1.159 118 L HN 0.955 nan 8.230 nan 0.000 0.442 119 T N 1.073 115.481 114.554 -0.244 0.000 2.896 119 T HA 0.586 4.936 4.350 -0.000 0.000 0.297 119 T C 0.743 175.305 174.700 -0.230 0.000 1.108 119 T CA -0.224 61.665 62.100 -0.352 0.000 1.004 119 T CB 1.712 70.369 68.868 -0.352 0.000 1.159 119 T HN 0.533 nan 8.240 nan 0.000 0.499 120 A N 1.014 123.627 122.820 -0.345 0.000 1.877 120 A HA 0.161 4.481 4.320 -0.000 0.000 0.216 120 A C -0.381 177.181 177.584 -0.037 0.000 1.186 120 A CA 1.381 53.339 52.037 -0.132 0.000 0.620 120 A CB -2.033 16.882 19.000 -0.142 0.000 0.822 120 A HN 0.716 nan 8.150 nan 0.000 0.443 121 P HA -0.168 nan 4.420 nan 0.000 0.216 121 P C 1.637 178.940 177.300 0.005 0.000 1.153 121 P CA 1.046 64.140 63.100 -0.009 0.000 0.858 121 P CB -0.078 31.598 31.700 -0.040 0.000 0.789 122 L N -1.132 120.076 121.223 -0.025 0.000 2.056 122 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 122 L C 2.190 179.069 176.870 0.015 0.000 1.078 122 L CA 1.690 56.522 54.840 -0.013 0.000 0.749 122 L CB -1.384 40.656 42.059 -0.031 0.000 0.901 122 L HN -0.126 nan 8.230 nan 0.000 0.433 123 L N -0.589 120.663 121.223 0.049 0.000 2.042 123 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 123 L C 2.510 179.518 176.870 0.229 0.000 1.076 123 L CA 1.688 56.611 54.840 0.139 0.000 0.749 123 L CB -0.577 41.590 42.059 0.181 0.000 0.893 123 L HN 0.356 nan 8.230 nan 0.000 0.432 124 E N -0.912 119.409 120.200 0.202 0.000 2.150 124 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 124 E C 2.321 179.070 176.600 0.248 0.000 0.985 124 E CA 1.259 57.819 56.400 0.266 0.000 0.814 124 E CB -0.058 29.784 29.700 0.236 0.000 0.752 124 E HN 0.309 nan 8.360 nan 0.000 0.466 125 S N 0.694 116.474 115.700 0.134 0.000 2.368 125 S HA -0.122 4.348 4.470 -0.000 0.000 0.224 125 S C 2.011 176.641 174.600 0.051 0.000 1.029 125 S CA 0.717 58.966 58.200 0.081 0.000 0.988 125 S CB -0.172 63.033 63.200 0.009 0.000 0.838 125 S HN 0.175 nan 8.310 nan 0.000 0.462 126 I N 0.175 120.716 120.570 -0.049 0.000 2.264 126 I HA -0.159 4.011 4.170 -0.000 0.000 0.248 126 I C 1.056 176.996 176.117 -0.294 0.000 1.111 126 I CA 1.306 62.456 61.300 -0.250 0.000 1.382 126 I CB -0.279 37.434 38.000 -0.477 0.000 1.060 126 I HN 0.295 nan 8.210 nan 0.000 0.418 127 F N -1.030 119.000 119.950 0.133 0.000 2.645 127 F HA 0.147 4.674 4.527 0.000 0.000 0.300 127 F C 0.550 176.382 175.800 0.054 0.000 1.115 127 F CA -0.714 57.364 58.000 0.130 0.000 1.355 127 F CB -0.882 38.191 39.000 0.123 0.000 1.026 127 F HN -0.077 nan 8.300 nan 0.000 0.536 128 Y N 3.567 123.891 120.300 0.040 0.000 2.544 128 Y HA 0.205 4.755 4.550 0.000 0.000 0.330 128 Y C -2.146 173.586 175.900 -0.280 0.000 1.136 128 Y CA -2.880 55.116 58.100 -0.173 0.000 1.417 128 Y CB 0.303 38.706 38.460 -0.096 0.000 1.229 128 Y HN -0.090 nan 8.280 nan 0.000 0.532 129 P HA 0.111 nan 4.420 nan 0.000 0.265 129 P C 0.486 177.515 177.300 -0.452 0.000 1.193 129 P CA 1.635 64.366 63.100 -0.615 0.000 0.765 129 P CB 0.711 32.063 31.700 -0.581 0.000 0.823 130 G N 1.818 110.172 108.800 -0.743 0.000 2.225 130 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.254 130 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.254 130 G C 0.377 175.218 174.900 -0.098 0.000 0.988 130 G CA 0.037 44.939 45.100 -0.329 0.000 0.625 130 G HN 0.807 nan 8.290 nan 0.000 0.527 131 N N 1.307 119.983 118.700 -0.040 0.000 2.424 131 N HA 0.355 5.095 4.740 -0.000 0.000 0.257 131 N C -1.257 174.363 175.510 0.183 0.000 1.250 131 N CA -0.577 52.524 53.050 0.085 0.000 0.946 131 N CB 1.497 40.030 38.487 0.076 0.000 1.175 131 N HN 0.028 nan 8.380 nan 0.000 0.477 132 P HA -0.039 nan 4.420 nan 0.000 0.219 132 P C 0.941 178.269 177.300 0.046 0.000 1.146 132 P CA 1.185 64.329 63.100 0.072 0.000 0.808 132 P CB 0.198 31.914 31.700 0.028 0.000 0.779 133 L N -2.381 118.862 121.223 0.033 0.000 2.693 133 L HA 0.132 4.472 4.340 -0.000 0.000 0.235 133 L C 2.114 178.931 176.870 -0.088 0.000 1.127 133 L CA 0.049 54.859 54.840 -0.050 0.000 0.914 133 L CB -0.628 41.374 42.059 -0.095 0.000 1.193 133 L HN 0.157 nan 8.230 nan 0.000 0.502 134 H N -2.195 116.839 119.070 -0.059 0.000 2.470 134 H HA -0.024 4.532 4.556 -0.000 0.000 0.289 134 H C 0.661 176.049 175.328 0.100 0.000 1.033 134 H CA 0.351 56.403 56.048 0.006 0.000 1.331 134 H CB -0.010 29.787 29.762 0.060 0.000 1.414 134 H HN 0.074 nan 8.280 nan 0.000 0.545 135 D N 1.061 121.065 120.400 -0.661 0.000 2.422 135 D HA 0.423 5.063 4.640 -0.000 0.000 0.227 135 D C 0.492 176.701 176.300 -0.152 0.000 1.190 135 D CA 1.112 54.827 54.000 -0.476 0.000 0.905 135 D CB 0.146 40.642 40.800 -0.506 0.000 1.034 135 D HN 0.797 nan 8.370 nan 0.000 0.507 136 G N 1.676 110.462 108.800 -0.024 0.000 2.331 136 G HA2 0.429 4.389 3.960 -0.000 0.000 0.402 136 G HA3 0.429 4.389 3.960 -0.000 0.000 0.402 136 G C -1.214 173.765 174.900 0.133 0.000 1.275 136 G CA -0.390 44.727 45.100 0.028 0.000 1.003 136 G HN 0.656 nan 8.290 nan 0.000 0.500 137 A N -0.943 121.940 122.820 0.104 0.000 2.312 137 A HA 0.806 5.126 4.320 -0.000 0.000 0.326 137 A C 0.210 177.881 177.584 0.145 0.000 1.172 137 A CA -0.323 51.809 52.037 0.158 0.000 0.821 137 A CB 1.553 20.606 19.000 0.087 0.000 1.166 137 A HN 1.745 nan 8.150 nan 0.000 0.493 138 V N 2.531 122.592 119.914 0.245 0.000 2.546 138 V HA 0.287 4.407 4.120 -0.000 0.000 0.284 138 V C -0.219 175.944 176.094 0.115 0.000 1.050 138 V CA -0.266 62.123 62.300 0.148 0.000 0.981 138 V CB 1.242 33.190 31.823 0.208 0.000 0.990 138 V HN 0.772 nan 8.190 nan 0.000 0.474 139 L N 6.758 128.025 121.223 0.072 0.000 2.296 139 L HA 0.642 4.982 4.340 -0.000 0.000 0.286 139 L C -0.469 176.443 176.870 0.069 0.000 1.023 139 L CA 0.200 55.076 54.840 0.060 0.000 0.812 139 L CB 1.646 43.729 42.059 0.039 0.000 1.223 139 L HN 0.400 nan 8.230 nan 0.000 0.421 140 V N 4.811 124.767 119.914 0.070 0.000 2.459 140 V HA 0.550 4.670 4.120 -0.000 0.000 0.295 140 V C -0.474 175.665 176.094 0.074 0.000 1.029 140 V CA -0.719 61.630 62.300 0.082 0.000 0.874 140 V CB 1.635 33.508 31.823 0.083 0.000 0.985 140 V HN 0.766 nan 8.190 nan 0.000 0.438 141 K N 5.388 125.846 120.400 0.097 0.000 2.483 141 K HA 0.495 4.815 4.320 -0.000 0.000 0.256 141 K C 0.332 177.012 176.600 0.133 0.000 0.961 141 K CA -0.095 56.247 56.287 0.091 0.000 0.873 141 K CB 0.507 33.045 32.500 0.062 0.000 1.107 141 K HN 0.623 nan 8.250 nan 0.000 0.432 142 N N 3.145 121.917 118.700 0.120 0.000 1.629 142 N HA -0.301 4.439 4.740 -0.000 0.000 0.153 142 N C -0.551 175.027 175.510 0.115 0.000 0.652 142 N CA 2.309 55.432 53.050 0.122 0.000 1.156 142 N CB -1.038 37.527 38.487 0.130 0.000 1.324 142 N HN 0.808 nan 8.380 nan 0.000 0.449 143 N N 0.590 119.376 118.700 0.144 0.000 2.273 143 N HA 0.134 4.873 4.740 -0.000 0.000 0.231 143 N C -0.817 174.682 175.510 -0.019 0.000 1.134 143 N CA 0.151 53.240 53.050 0.065 0.000 0.856 143 N CB 0.003 38.514 38.487 0.039 0.000 1.068 143 N HN 0.493 nan 8.380 nan 0.000 0.510 144 H N -0.296 118.823 119.070 0.082 0.000 2.572 144 H HA 0.452 5.008 4.556 -0.000 0.000 0.359 144 H C -0.075 175.288 175.328 0.058 0.000 1.134 144 H CA -0.450 55.646 56.048 0.079 0.000 1.187 144 H CB 1.924 31.728 29.762 0.070 0.000 1.597 144 H HN -0.068 nan 8.280 nan 0.000 0.524 145 I N 3.709 124.369 120.570 0.150 0.000 2.308 145 I HA -0.022 4.148 4.170 -0.000 0.000 0.293 145 I C 0.830 177.015 176.117 0.114 0.000 1.078 145 I CA -0.083 61.280 61.300 0.105 0.000 1.292 145 I CB 0.770 38.804 38.000 0.058 0.000 1.423 145 I HN 0.526 nan 8.210 nan 0.000 0.493 146 V N 4.436 124.408 119.914 0.096 0.000 2.307 146 V HA -0.132 3.988 4.120 -0.000 0.000 0.245 146 V C 0.929 177.047 176.094 0.041 0.000 1.045 146 V CA 1.553 63.892 62.300 0.064 0.000 1.024 146 V CB -0.610 31.238 31.823 0.042 0.000 0.651 146 V HN 0.903 nan 8.190 nan 0.000 0.449 147 S N -2.148 113.571 115.700 0.032 0.000 2.587 147 S HA 0.837 5.307 4.470 -0.000 0.000 0.269 147 S C -0.829 173.771 174.600 -0.000 0.000 1.154 147 S CA -0.207 58.000 58.200 0.012 0.000 0.824 147 S CB 2.126 65.331 63.200 0.009 0.000 1.118 147 S HN 0.803 nan 8.310 nan 0.000 0.462 148 A N 0.104 122.909 122.820 -0.025 0.000 2.530 148 A HA 1.004 5.324 4.320 -0.000 0.000 0.288 148 A C 0.488 178.043 177.584 -0.048 0.000 1.172 148 A CA -0.373 51.629 52.037 -0.058 0.000 0.733 148 A CB 0.447 19.369 19.000 -0.131 0.000 1.320 148 A HN 2.719 nan 8.150 nan 0.000 0.419 149 A N 0.043 122.828 122.820 -0.059 0.000 2.826 149 A HA -0.196 4.124 4.320 -0.000 0.000 0.274 149 A C 0.154 177.726 177.584 -0.020 0.000 1.443 149 A CA 1.390 53.399 52.037 -0.046 0.000 0.833 149 A CB -2.674 16.290 19.000 -0.060 0.000 1.023 149 A HN 0.955 nan 8.150 nan 0.000 0.600 150 N N -1.078 117.622 118.700 0.001 0.000 2.503 150 N HA 0.551 5.291 4.740 -0.000 0.000 0.267 150 N C -0.085 175.429 175.510 0.007 0.000 1.214 150 N CA -0.035 53.019 53.050 0.006 0.000 0.959 150 N CB 0.598 39.094 38.487 0.016 0.000 1.142 150 N HN 0.462 nan 8.380 nan 0.000 0.455 151 I N 2.249 122.820 120.570 0.002 0.000 2.321 151 I HA 0.224 4.394 4.170 -0.000 0.000 0.291 151 I C -0.782 175.337 176.117 0.003 0.000 0.998 151 I CA -0.615 60.686 61.300 0.001 0.000 1.227 151 I CB 0.808 38.806 38.000 -0.003 0.000 1.368 151 I HN 0.201 nan 8.210 nan 0.000 0.466 152 L N 8.481 129.707 121.223 0.005 0.000 2.334 152 L HA 0.622 4.962 4.340 -0.000 0.000 0.270 152 L C -2.117 174.754 176.870 0.001 0.000 1.018 152 L CA -2.056 52.786 54.840 0.003 0.000 0.811 152 L CB 0.606 42.669 42.059 0.006 0.000 1.271 152 L HN 0.356 nan 8.230 nan 0.000 0.443 153 P HA 0.227 nan 4.420 nan 0.000 0.275 153 P C -1.102 176.197 177.300 -0.001 0.000 1.227 153 P CA -0.269 62.830 63.100 -0.002 0.000 0.781 153 P CB 0.627 32.324 31.700 -0.004 0.000 0.906 154 L N 1.565 122.788 121.223 0.000 0.000 2.307 154 L HA 0.296 4.636 4.340 -0.000 0.000 0.282 154 L C 1.362 178.232 176.870 -0.000 0.000 1.051 154 L CA -0.640 54.201 54.840 0.002 0.000 0.804 154 L CB 1.041 43.102 42.059 0.004 0.000 1.197 154 L HN 0.375 nan 8.230 nan 0.000 0.431 155 T N 1.545 116.098 114.554 -0.001 0.000 2.946 155 T HA 0.025 4.375 4.350 -0.000 0.000 0.311 155 T C 0.862 175.559 174.700 -0.005 0.000 1.063 155 T CA -0.010 62.087 62.100 -0.005 0.000 1.139 155 T CB 0.330 69.193 68.868 -0.008 0.000 0.994 155 T HN 0.779 nan 8.240 nan 0.000 0.547 156 K N 2.483 122.879 120.400 -0.008 0.000 2.399 156 K HA 0.302 4.622 4.320 -0.000 0.000 0.204 156 K C 0.698 177.292 176.600 -0.011 0.000 1.023 156 K CA -0.444 55.839 56.287 -0.008 0.000 1.127 156 K CB 0.401 32.897 32.500 -0.007 0.000 0.856 156 K HN 0.343 nan 8.250 nan 0.000 0.514 157 S N 1.718 117.409 115.700 -0.014 0.000 2.575 157 S HA -0.056 4.414 4.470 -0.000 0.000 0.295 157 S C 1.247 175.836 174.600 -0.019 0.000 1.267 157 S CA 0.266 58.455 58.200 -0.018 0.000 1.074 157 S CB 0.619 63.805 63.200 -0.024 0.000 0.829 157 S HN 0.515 nan 8.310 nan 0.000 0.497 158 T N 1.833 116.376 114.554 -0.018 0.000 3.055 158 T HA 0.096 4.446 4.350 -0.000 0.000 0.265 158 T C 0.810 175.497 174.700 -0.022 0.000 1.111 158 T CA 0.566 62.656 62.100 -0.018 0.000 1.118 158 T CB -0.297 68.562 68.868 -0.015 0.000 0.909 158 T HN 0.640 nan 8.240 nan 0.000 0.501 159 E N 2.067 122.252 120.200 -0.025 0.000 2.352 159 E HA 0.209 4.559 4.350 -0.000 0.000 0.197 159 E C 0.122 176.699 176.600 -0.038 0.000 1.224 159 E CA -0.241 56.141 56.400 -0.031 0.000 1.118 159 E CB -0.818 28.862 29.700 -0.034 0.000 1.198 159 E HN 0.513 nan 8.360 nan 0.000 0.454 160 V N 0.460 120.354 119.914 -0.033 0.000 3.061 160 V HA -0.127 3.993 4.120 -0.000 0.000 0.306 160 V C 0.711 176.778 176.094 -0.046 0.000 1.118 160 V CA -0.007 62.271 62.300 -0.037 0.000 1.231 160 V CB 0.458 32.263 31.823 -0.029 0.000 0.956 160 V HN 0.215 nan 8.190 nan 0.000 0.499 161 D N 3.888 124.255 120.400 -0.056 0.000 2.441 161 D HA 0.321 4.961 4.640 -0.000 0.000 0.221 161 D C -1.604 174.661 176.300 -0.058 0.000 1.156 161 D CA -2.359 51.603 54.000 -0.064 0.000 0.896 161 D CB 1.482 42.230 40.800 -0.087 0.000 1.028 161 D HN 0.232 nan 8.370 nan 0.000 0.509 162 P HA -0.128 nan 4.420 nan 0.000 0.222 162 P C 0.725 178.001 177.300 -0.039 0.000 1.142 162 P CA 0.781 63.859 63.100 -0.036 0.000 0.788 162 P CB 0.246 31.928 31.700 -0.029 0.000 0.767 163 E N -0.857 119.311 120.200 -0.053 0.000 2.502 163 E HA 0.035 4.385 4.350 -0.000 0.000 0.194 163 E C 0.115 176.667 176.600 -0.080 0.000 1.062 163 E CA -0.162 56.202 56.400 -0.059 0.000 0.867 163 E CB -0.284 29.377 29.700 -0.065 0.000 0.888 163 E HN 0.210 nan 8.360 nan 0.000 0.510 164 L N 1.218 122.390 121.223 -0.084 0.000 2.360 164 L HA 0.227 4.567 4.340 -0.000 0.000 0.276 164 L C 0.996 177.858 176.870 -0.013 0.000 1.121 164 L CA -0.524 54.257 54.840 -0.098 0.000 0.845 164 L CB 0.896 42.911 42.059 -0.073 0.000 1.143 164 L HN 0.108 nan 8.230 nan 0.000 0.452 165 G N 0.960 109.781 108.800 0.035 0.000 2.588 165 G HA2 0.222 4.182 3.960 -0.000 0.000 0.278 165 G HA3 0.222 4.182 3.960 -0.000 0.000 0.278 165 G C 1.076 176.037 174.900 0.101 0.000 1.307 165 G CA 0.237 45.384 45.100 0.079 0.000 1.016 165 G HN 0.722 nan 8.290 nan 0.000 0.503 166 T N -1.894 112.701 114.554 0.068 0.000 2.867 166 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 166 T C 2.183 176.905 174.700 0.037 0.000 1.057 166 T CA 1.083 63.211 62.100 0.045 0.000 1.136 166 T CB -0.147 68.737 68.868 0.027 0.000 0.874 166 T HN 0.420 nan 8.240 nan 0.000 0.466 167 R N 0.287 120.806 120.500 0.031 0.000 2.094 167 R HA -0.128 4.212 4.340 -0.000 0.000 0.239 167 R C 2.714 178.954 176.300 -0.101 0.000 1.137 167 R CA 1.952 58.019 56.100 -0.055 0.000 0.943 167 R CB -0.415 29.809 30.300 -0.127 0.000 0.850 167 R HN 0.618 nan 8.270 nan 0.000 0.433 168 H N -0.379 118.685 119.070 -0.011 0.000 2.357 168 H HA -0.046 4.510 4.556 0.000 0.000 0.301 168 H C 2.186 177.503 175.328 -0.018 0.000 1.082 168 H CA 1.297 57.335 56.048 -0.017 0.000 1.342 168 H CB 0.049 29.796 29.762 -0.025 0.000 1.389 168 H HN 0.196 nan 8.280 nan 0.000 0.511 169 R N 0.477 121.037 120.500 0.100 0.000 2.148 169 R HA -0.011 4.329 4.340 -0.000 0.000 0.227 169 R C 2.475 178.788 176.300 0.021 0.000 1.103 169 R CA 0.819 56.946 56.100 0.045 0.000 0.983 169 R CB -0.023 30.296 30.300 0.033 0.000 0.874 169 R HN 0.194 nan 8.270 nan 0.000 0.451 170 A N 1.208 124.036 122.820 0.013 0.000 1.929 170 A HA 0.011 4.331 4.320 -0.000 0.000 0.216 170 A C 2.346 179.929 177.584 -0.001 0.000 1.176 170 A CA 1.290 53.329 52.037 0.002 0.000 0.628 170 A CB -0.463 18.537 19.000 -0.001 0.000 0.816 170 A HN 0.345 nan 8.150 nan 0.000 0.444 171 A N 0.332 123.147 122.820 -0.009 0.000 1.858 171 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 171 A C 2.113 179.703 177.584 0.010 0.000 1.190 171 A CA 1.613 53.649 52.037 -0.002 0.000 0.617 171 A CB -0.682 18.309 19.000 -0.016 0.000 0.827 171 A HN 0.483 nan 8.150 nan 0.000 0.443 172 I N -0.314 120.262 120.570 0.009 0.000 2.179 172 I HA -0.216 3.954 4.170 -0.000 0.000 0.242 172 I C 2.714 178.829 176.117 -0.004 0.000 1.088 172 I CA 1.187 62.486 61.300 -0.001 0.000 1.357 172 I CB -0.711 37.284 38.000 -0.008 0.000 1.051 172 I HN 0.411 nan 8.210 nan 0.000 0.409 173 G N 0.977 109.776 108.800 -0.002 0.000 2.418 173 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 173 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 173 G C 1.654 176.551 174.900 -0.005 0.000 1.158 173 G CA 0.589 45.687 45.100 -0.004 0.000 0.771 173 G HN 0.253 nan 8.290 nan 0.000 0.545 174 L N 1.803 123.024 121.223 -0.003 0.000 2.093 174 L HA -0.001 4.339 4.340 -0.000 0.000 0.208 174 L C 3.055 179.919 176.870 -0.010 0.000 1.085 174 L CA 2.356 57.193 54.840 -0.006 0.000 0.755 174 L CB -0.516 41.541 42.059 -0.004 0.000 0.904 174 L HN 0.329 nan 8.230 nan 0.000 0.435 175 S N -1.617 114.081 115.700 -0.004 0.000 2.474 175 S HA -0.159 4.311 4.470 -0.000 0.000 0.235 175 S C 1.654 176.246 174.600 -0.013 0.000 0.997 175 S CA 1.113 59.310 58.200 -0.006 0.000 0.949 175 S CB -0.595 62.614 63.200 0.016 0.000 0.766 175 S HN 0.657 nan 8.310 nan 0.000 0.517 176 E N 0.542 120.734 120.200 -0.013 0.000 2.299 176 E HA 0.082 4.432 4.350 -0.000 0.000 0.193 176 E C 1.387 177.978 176.600 -0.016 0.000 0.998 176 E CA 0.485 56.877 56.400 -0.015 0.000 0.851 176 E CB 0.147 29.838 29.700 -0.014 0.000 0.795 176 E HN 0.351 nan 8.360 nan 0.000 0.492 177 K N 0.169 120.558 120.400 -0.017 0.000 2.374 177 K HA 0.163 4.483 4.320 -0.000 0.000 0.202 177 K C 0.386 176.972 176.600 -0.023 0.000 1.040 177 K CA 0.202 56.478 56.287 -0.018 0.000 1.085 177 K CB 1.338 33.829 32.500 -0.015 0.000 0.873 177 K HN 0.070 nan 8.250 nan 0.000 0.539 178 S N -0.020 115.662 115.700 -0.030 0.000 2.643 178 S HA 0.187 4.657 4.470 -0.000 0.000 0.270 178 S C -0.452 174.113 174.600 -0.058 0.000 1.166 178 S CA -0.660 57.514 58.200 -0.044 0.000 0.815 178 S CB 1.481 64.653 63.200 -0.046 0.000 1.139 178 S HN 0.049 nan 8.310 nan 0.000 0.472 179 D N 0.454 120.803 120.400 -0.085 0.000 2.325 179 D HA 0.270 4.910 4.640 -0.000 0.000 0.225 179 D C 0.765 176.972 176.300 -0.155 0.000 1.096 179 D CA 0.022 53.951 54.000 -0.117 0.000 0.844 179 D CB -0.339 40.381 40.800 -0.133 0.000 0.925 179 D HN 0.816 nan 8.370 nan 0.000 0.513 180 A N 0.706 123.454 122.820 -0.120 0.000 2.483 180 A HA 0.334 4.654 4.320 -0.000 0.000 0.238 180 A C -0.073 177.456 177.584 -0.092 0.000 1.070 180 A CA -0.401 51.567 52.037 -0.116 0.000 0.770 180 A CB 0.155 19.113 19.000 -0.069 0.000 1.008 180 A HN 0.483 nan 8.150 nan 0.000 0.497 181 L N 2.419 123.584 121.223 -0.097 0.000 2.282 181 L HA 0.647 4.987 4.340 -0.000 0.000 0.288 181 L C -1.308 175.563 176.870 0.002 0.000 1.033 181 L CA -0.602 54.201 54.840 -0.060 0.000 0.807 181 L CB 0.884 42.852 42.059 -0.153 0.000 1.209 181 L HN 0.586 nan 8.230 nan 0.000 0.423 182 I N 5.797 126.412 120.570 0.074 0.000 2.410 182 I HA 0.340 4.510 4.170 -0.000 0.000 0.286 182 I C -0.521 175.666 176.117 0.117 0.000 1.009 182 I CA -0.086 61.255 61.300 0.068 0.000 1.111 182 I CB 1.637 39.661 38.000 0.041 0.000 1.262 182 I HN 0.445 nan 8.210 nan 0.000 0.443 183 L N 6.516 127.789 121.223 0.083 0.000 2.350 183 L HA 0.631 4.971 4.340 -0.000 0.000 0.275 183 L C -0.405 176.455 176.870 -0.017 0.000 1.099 183 L CA -0.582 54.311 54.840 0.089 0.000 0.808 183 L CB 1.105 43.204 42.059 0.067 0.000 1.149 183 L HN 0.284 nan 8.230 nan 0.000 0.442 184 V N 3.305 123.193 119.914 -0.042 0.000 2.656 184 V HA 0.490 4.610 4.120 -0.000 0.000 0.307 184 V C -0.358 175.658 176.094 -0.129 0.000 1.051 184 V CA -0.732 61.459 62.300 -0.181 0.000 0.893 184 V CB 2.261 33.855 31.823 -0.382 0.000 0.999 184 V HN 0.386 nan 8.190 nan 0.000 0.426 185 V N 2.560 122.373 119.914 -0.168 0.000 2.448 185 V HA 0.437 4.557 4.120 -0.000 0.000 0.295 185 V C 0.358 176.421 176.094 -0.052 0.000 1.025 185 V CA -0.395 61.856 62.300 -0.081 0.000 0.859 185 V CB 1.945 33.716 31.823 -0.087 0.000 0.988 185 V HN 0.924 nan 8.190 nan 0.000 0.431 186 S N 2.733 118.469 115.700 0.060 0.000 2.505 186 S HA 0.111 4.581 4.470 -0.000 0.000 0.276 186 S C 1.258 175.901 174.600 0.072 0.000 1.274 186 S CA -0.070 58.214 58.200 0.140 0.000 1.053 186 S CB 0.660 63.975 63.200 0.192 0.000 0.919 186 S HN 0.949 nan 8.310 nan 0.000 0.490 187 E N 3.128 123.372 120.200 0.072 0.000 2.274 187 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 187 E C 1.461 178.093 176.600 0.052 0.000 0.996 187 E CA 0.815 57.254 56.400 0.064 0.000 0.840 187 E CB -0.080 29.662 29.700 0.069 0.000 0.772 187 E HN 0.842 nan 8.360 nan 0.000 0.491 188 E N 0.717 120.949 120.200 0.052 0.000 2.076 188 E HA -0.104 4.246 4.350 -0.000 0.000 0.190 188 E C 1.524 178.138 176.600 0.023 0.000 0.979 188 E CA 1.808 58.227 56.400 0.033 0.000 0.807 188 E CB 0.298 30.014 29.700 0.026 0.000 0.761 188 E HN 0.449 nan 8.360 nan 0.000 0.454 189 T N -5.235 109.335 114.554 0.027 0.000 2.969 189 T HA 0.314 4.664 4.350 -0.000 0.000 0.258 189 T C 1.369 176.080 174.700 0.018 0.000 0.962 189 T CA 0.523 62.633 62.100 0.017 0.000 0.903 189 T CB 1.050 69.924 68.868 0.011 0.000 1.177 189 T HN 0.263 nan 8.240 nan 0.000 0.511 190 G N 2.356 111.172 108.800 0.026 0.000 2.179 190 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.260 190 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.260 190 G C 0.158 175.076 174.900 0.030 0.000 0.977 190 G CA 0.221 45.332 45.100 0.019 0.000 0.641 190 G HN 0.905 nan 8.290 nan 0.000 0.533 191 R N 1.375 121.900 120.500 0.042 0.000 2.585 191 R HA 0.397 4.737 4.340 -0.000 0.000 0.275 191 R C 0.576 176.918 176.300 0.071 0.000 1.018 191 R CA 0.926 57.056 56.100 0.051 0.000 1.072 191 R CB 0.142 30.469 30.300 0.046 0.000 0.953 191 R HN 0.394 nan 8.270 nan 0.000 0.419 192 T N 0.795 115.387 114.554 0.064 0.000 2.824 192 T HA 0.555 4.905 4.350 -0.000 0.000 0.280 192 T C -0.438 174.314 174.700 0.087 0.000 0.995 192 T CA -0.756 61.386 62.100 0.070 0.000 1.009 192 T CB 1.798 70.705 68.868 0.065 0.000 0.955 192 T HN 0.479 nan 8.240 nan 0.000 0.452 193 S N 1.368 117.124 115.700 0.095 0.000 2.627 193 S HA 0.861 5.331 4.470 -0.000 0.000 0.283 193 S C -1.280 173.416 174.600 0.159 0.000 1.127 193 S CA -0.963 57.283 58.200 0.077 0.000 0.863 193 S CB 1.168 64.421 63.200 0.088 0.000 1.121 193 S HN 0.891 nan 8.310 nan 0.000 0.479 194 F N -0.499 119.524 119.950 0.122 0.000 2.576 194 F HA 0.947 5.474 4.527 0.000 0.000 0.313 194 F C -0.521 175.361 175.800 0.137 0.000 1.078 194 F CA -1.442 56.621 58.000 0.106 0.000 0.921 194 F CB 0.776 39.843 39.000 0.111 0.000 1.232 194 F HN 0.630 nan 8.300 nan 0.000 0.459 195 A N 3.364 126.371 122.820 0.312 0.000 2.305 195 A HA 0.815 5.135 4.320 -0.000 0.000 0.322 195 A C -1.689 176.080 177.584 0.308 0.000 1.187 195 A CA -0.679 51.481 52.037 0.205 0.000 0.825 195 A CB 1.174 20.221 19.000 0.079 0.000 1.164 195 A HN 1.014 nan 8.150 nan 0.000 0.498 196 L N 2.397 123.788 121.223 0.281 0.000 2.505 196 L HA 0.504 4.844 4.340 -0.000 0.000 0.266 196 L C 0.025 176.953 176.870 0.097 0.000 0.954 196 L CA 0.114 55.058 54.840 0.173 0.000 0.852 196 L CB 1.558 43.722 42.059 0.175 0.000 1.282 196 L HN 0.878 nan 8.230 nan 0.000 0.403 197 N N 3.979 122.691 118.700 0.020 0.000 2.714 197 N HA -0.171 4.569 4.740 -0.000 0.000 0.252 197 N C 0.845 176.355 175.510 -0.000 0.000 1.014 197 N CA 1.947 54.999 53.050 0.004 0.000 0.735 197 N CB -0.900 37.590 38.487 0.004 0.000 0.924 197 N HN 1.470 nan 8.380 nan 0.000 0.540 198 G N -1.707 107.086 108.800 -0.011 0.000 2.179 198 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.260 198 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.260 198 G C 0.125 174.978 174.900 -0.078 0.000 0.977 198 G CA 0.401 45.481 45.100 -0.034 0.000 0.641 198 G HN 0.560 nan 8.290 nan 0.000 0.533 199 I N 0.291 120.792 120.570 -0.114 0.000 2.465 199 I HA 0.573 4.743 4.170 -0.000 0.000 0.291 199 I C -0.238 175.623 176.117 -0.426 0.000 1.014 199 I CA -1.172 59.944 61.300 -0.306 0.000 1.093 199 I CB 1.893 39.636 38.000 -0.428 0.000 1.267 199 I HN 0.041 nan 8.210 nan 0.000 0.431 200 L N 7.426 128.382 121.223 -0.445 0.000 2.275 200 L HA 0.449 4.789 4.340 -0.000 0.000 0.288 200 L C -1.423 175.105 176.870 -0.569 0.000 1.046 200 L CA 0.072 54.696 54.840 -0.360 0.000 0.805 200 L CB 0.376 42.340 42.059 -0.157 0.000 1.193 200 L HN 0.301 nan 8.230 nan 0.000 0.426 201 Y N 2.580 122.644 120.300 -0.393 0.000 2.341 201 Y HA 0.449 4.999 4.550 -0.000 0.000 0.338 201 Y C 0.617 176.285 175.900 -0.386 0.000 0.965 201 Y CA -0.805 57.012 58.100 -0.472 0.000 1.108 201 Y CB 1.699 39.653 38.460 -0.843 0.000 1.180 201 Y HN 0.499 nan 8.280 nan 0.000 0.458 202 T N 5.651 120.169 114.554 -0.060 0.000 2.901 202 T HA 0.453 4.803 4.350 -0.000 0.000 0.301 202 T C -0.021 174.686 174.700 0.013 0.000 1.012 202 T CA -0.166 61.924 62.100 -0.017 0.000 1.135 202 T CB -0.226 68.644 68.868 0.003 0.000 0.936 202 T HN 0.538 nan 8.240 nan 0.000 0.539 203 I N -0.206 120.399 120.570 0.058 0.000 2.740 203 I HA 0.779 4.949 4.170 -0.000 0.000 0.303 203 I C -0.173 176.003 176.117 0.099 0.000 1.044 203 I CA -1.097 60.274 61.300 0.118 0.000 1.064 203 I CB 2.448 40.580 38.000 0.220 0.000 1.249 203 I HN 0.553 nan 8.210 nan 0.000 0.433 204 S N 5.893 121.652 115.700 0.098 0.000 2.640 204 S HA 0.699 5.169 4.470 -0.000 0.000 0.320 204 S C -0.762 173.886 174.600 0.081 0.000 1.097 204 S CA -0.697 57.550 58.200 0.079 0.000 1.092 204 S CB 0.793 64.033 63.200 0.067 0.000 0.988 204 S HN 0.675 nan 8.310 nan 0.000 0.470 205 L N 0.000 121.267 121.223 0.073 0.000 2.949 205 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 205 L CA 0.000 54.877 54.840 0.063 0.000 0.813 205 L CB 0.000 42.096 42.059 0.061 0.000 0.961 205 L HN 0.000 nan 8.230 nan 0.000 0.502