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_B 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 0.000 174.596 174.600 -0.007 0.000 1.055 2 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 2 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 3 N N 0.478 119.184 118.700 0.010 0.000 2.406 3 N HA 0.435 5.175 4.740 -0.000 0.000 0.265 3 N C 1.315 176.867 175.510 0.070 0.000 1.203 3 N CA 0.251 53.321 53.050 0.033 0.000 0.945 3 N CB 0.600 39.106 38.487 0.031 0.000 1.165 3 N HN 0.790 nan 8.380 nan 0.000 0.485 4 A N 4.772 127.609 122.820 0.028 0.000 1.978 4 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 4 A C 2.126 179.769 177.584 0.098 0.000 1.170 4 A CA 1.107 53.155 52.037 0.019 0.000 0.636 4 A CB -0.471 18.497 19.000 -0.053 0.000 0.810 4 A HN 0.864 nan 8.150 nan 0.000 0.448 5 M N -1.410 118.263 119.600 0.123 0.000 2.086 5 M HA -0.212 4.268 4.480 -0.000 0.000 0.261 5 M C 2.191 178.620 176.300 0.215 0.000 1.067 5 M CA 2.584 58.005 55.300 0.201 0.000 1.116 5 M CB -0.459 32.234 32.600 0.154 0.000 1.348 5 M HN 0.681 nan 8.290 nan 0.000 0.407 6 H N 0.440 119.556 119.070 0.077 0.000 2.319 6 H HA -0.144 4.412 4.556 -0.000 0.000 0.299 6 H C 1.828 177.188 175.328 0.054 0.000 1.092 6 H CA 2.395 58.471 56.048 0.046 0.000 1.302 6 H CB 0.039 29.811 29.762 0.018 0.000 1.373 6 H HN 0.404 nan 8.280 nan 0.000 0.497 7 E N -0.442 119.824 120.200 0.111 0.000 2.153 7 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 7 E C 1.976 178.627 176.600 0.085 0.000 0.988 7 E CA 0.706 57.135 56.400 0.048 0.000 0.811 7 E CB -0.581 29.154 29.700 0.057 0.000 0.746 7 E HN 0.630 nan 8.360 nan 0.000 0.466 8 W N 1.858 123.112 121.300 -0.077 0.000 2.358 8 W HA -0.046 4.614 4.660 -0.000 0.000 0.303 8 W C 2.311 178.783 176.519 -0.077 0.000 1.208 8 W CA 1.950 59.256 57.345 -0.064 0.000 1.274 8 W CB -0.902 28.533 29.460 -0.042 0.000 1.138 8 W HN 0.076 nan 8.180 nan 0.000 0.515 9 G N 0.761 109.490 108.800 -0.119 0.000 2.440 9 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.218 9 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.218 9 G C 1.641 176.399 174.900 -0.237 0.000 1.154 9 G CA 1.386 46.321 45.100 -0.276 0.000 0.767 9 G HN 0.325 nan 8.290 nan 0.000 0.552 10 L N 0.598 121.692 121.223 -0.214 0.000 2.056 10 L HA -0.066 4.274 4.340 -0.000 0.000 0.207 10 L C 3.211 180.033 176.870 -0.079 0.000 1.078 10 L CA 1.168 55.910 54.840 -0.165 0.000 0.749 10 L CB -0.513 41.448 42.059 -0.163 0.000 0.901 10 L HN 0.173 nan 8.230 nan 0.000 0.433 11 S N -0.395 115.289 115.700 -0.027 0.000 2.359 11 S HA -0.179 4.291 4.470 -0.000 0.000 0.224 11 S C 1.884 176.547 174.600 0.104 0.000 1.035 11 S CA 1.240 59.479 58.200 0.066 0.000 1.018 11 S CB -0.211 63.058 63.200 0.115 0.000 0.876 11 S HN 0.397 nan 8.310 nan 0.000 0.448 12 E N 0.882 121.041 120.200 -0.068 0.000 2.153 12 E HA -0.096 4.254 4.350 -0.000 0.000 0.194 12 E C 2.069 178.567 176.600 -0.170 0.000 0.988 12 E CA 0.702 56.998 56.400 -0.173 0.000 0.811 12 E CB -0.191 29.278 29.700 -0.385 0.000 0.746 12 E HN 0.465 nan 8.360 nan 0.000 0.466 13 E N 0.560 120.671 120.200 -0.147 0.000 2.152 13 E HA -0.067 4.283 4.350 -0.000 0.000 0.192 13 E C 2.368 178.904 176.600 -0.107 0.000 0.983 13 E CA 0.284 56.607 56.400 -0.129 0.000 0.818 13 E CB -0.149 29.480 29.700 -0.118 0.000 0.758 13 E HN 0.296 nan 8.360 nan 0.000 0.467 14 L N 0.668 121.854 121.223 -0.062 0.000 2.093 14 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 14 L C 2.635 179.412 176.870 -0.154 0.000 1.085 14 L CA 1.152 55.971 54.840 -0.035 0.000 0.755 14 L CB -0.322 41.785 42.059 0.080 0.000 0.904 14 L HN 0.064 nan 8.230 nan 0.000 0.435 15 K N 0.881 121.090 120.400 -0.318 0.000 2.026 15 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 15 K C 2.070 178.461 176.600 -0.349 0.000 1.048 15 K CA 1.424 57.330 56.287 -0.635 0.000 0.929 15 K CB -0.098 31.941 32.500 -0.768 0.000 0.713 15 K HN 0.168 nan 8.250 nan 0.000 0.439 16 I N 1.039 121.466 120.570 -0.238 0.000 2.163 16 I HA -0.345 3.825 4.170 -0.000 0.000 0.243 16 I C 2.470 178.503 176.117 -0.141 0.000 1.085 16 I CA 1.529 62.727 61.300 -0.170 0.000 1.347 16 I CB -0.261 37.655 38.000 -0.140 0.000 1.044 16 I HN 0.342 nan 8.210 nan 0.000 0.408 17 Q N -0.116 119.607 119.800 -0.128 0.000 2.124 17 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 17 Q C 2.204 178.142 176.000 -0.103 0.000 0.977 17 Q CA 2.119 57.863 55.803 -0.098 0.000 0.850 17 Q CB -0.236 28.455 28.738 -0.078 0.000 0.901 17 Q HN 0.516 nan 8.270 nan 0.000 0.429 18 T N 1.132 115.605 114.554 -0.136 0.000 2.708 18 T HA -0.149 4.201 4.350 -0.000 0.000 0.266 18 T C 1.607 176.236 174.700 -0.117 0.000 1.037 18 T CA 1.259 63.282 62.100 -0.130 0.000 1.146 18 T CB -0.128 68.630 68.868 -0.184 0.000 0.865 18 T HN 0.225 nan 8.240 nan 0.000 0.435 19 K N 0.964 121.280 120.400 -0.140 0.000 2.063 19 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 19 K C 2.649 179.200 176.600 -0.082 0.000 1.048 19 K CA 1.390 57.611 56.287 -0.109 0.000 0.928 19 K CB -0.179 32.249 32.500 -0.120 0.000 0.713 19 K HN 0.443 nan 8.250 nan 0.000 0.442 20 Q N -0.262 119.489 119.800 -0.082 0.000 2.124 20 Q HA -0.090 4.250 4.340 -0.000 0.000 0.202 20 Q C 2.129 178.095 176.000 -0.057 0.000 0.977 20 Q CA 1.103 56.867 55.803 -0.064 0.000 0.850 20 Q CB 0.015 28.715 28.738 -0.063 0.000 0.901 20 Q HN 0.268 nan 8.270 nan 0.000 0.429 21 M N -0.018 119.543 119.600 -0.064 0.000 2.175 21 M HA -0.101 4.379 4.480 -0.000 0.000 0.264 21 M C 2.117 178.384 176.300 -0.056 0.000 1.063 21 M CA 1.306 56.568 55.300 -0.063 0.000 1.119 21 M CB -0.606 31.949 32.600 -0.075 0.000 1.377 21 M HN 0.257 nan 8.290 nan 0.000 0.415 22 I N -0.119 120.419 120.570 -0.053 0.000 2.226 22 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 22 I C 2.173 178.270 176.117 -0.034 0.000 1.100 22 I CA 1.215 62.490 61.300 -0.041 0.000 1.374 22 I CB -0.405 37.572 38.000 -0.039 0.000 1.057 22 I HN 0.365 nan 8.210 nan 0.000 0.413 23 E N 0.973 121.151 120.200 -0.037 0.000 2.077 23 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 23 E C 2.298 178.884 176.600 -0.024 0.000 0.989 23 E CA 1.248 57.631 56.400 -0.030 0.000 0.800 23 E CB -0.095 29.585 29.700 -0.033 0.000 0.746 23 E HN 0.492 nan 8.360 nan 0.000 0.452 24 I N 1.205 121.758 120.570 -0.028 0.000 2.163 24 I HA -0.300 3.870 4.170 -0.000 0.000 0.243 24 I C 2.582 178.689 176.117 -0.016 0.000 1.085 24 I CA 1.085 62.372 61.300 -0.021 0.000 1.347 24 I CB -0.330 37.655 38.000 -0.025 0.000 1.044 24 I HN 0.091 nan 8.210 nan 0.000 0.408 25 A N 0.325 123.132 122.820 -0.022 0.000 1.877 25 A HA -0.241 4.079 4.320 -0.000 0.000 0.216 25 A C 2.213 179.792 177.584 -0.008 0.000 1.186 25 A CA 1.768 53.796 52.037 -0.015 0.000 0.620 25 A CB -0.659 18.326 19.000 -0.024 0.000 0.822 25 A HN 0.433 nan 8.150 nan 0.000 0.443 26 E N -0.520 119.673 120.200 -0.011 0.000 2.070 26 E HA -0.258 4.092 4.350 -0.000 0.000 0.197 26 E C 2.128 178.725 176.600 -0.004 0.000 1.004 26 E CA 1.646 58.041 56.400 -0.007 0.000 0.805 26 E CB -0.148 29.545 29.700 -0.010 0.000 0.744 26 E HN 0.696 nan 8.360 nan 0.000 0.451 27 K N 1.016 121.412 120.400 -0.006 0.000 2.026 27 K HA -0.238 4.082 4.320 -0.000 0.000 0.208 27 K C 2.112 178.713 176.600 0.001 0.000 1.048 27 K CA 1.607 57.891 56.287 -0.004 0.000 0.929 27 K CB 0.028 32.524 32.500 -0.006 0.000 0.713 27 K HN -0.110 nan 8.250 nan 0.000 0.439 28 E N 0.896 121.098 120.200 0.003 0.000 2.110 28 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 28 E C 1.922 178.527 176.600 0.010 0.000 0.988 28 E CA 1.214 57.619 56.400 0.009 0.000 0.804 28 E CB -0.164 29.545 29.700 0.014 0.000 0.745 28 E HN 0.367 nan 8.360 nan 0.000 0.458 29 L N -0.231 120.997 121.223 0.008 0.000 2.046 29 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 29 L C 2.588 179.462 176.870 0.007 0.000 1.077 29 L CA 1.399 56.244 54.840 0.009 0.000 0.747 29 L CB -0.541 41.523 42.059 0.008 0.000 0.896 29 L HN 0.172 nan 8.230 nan 0.000 0.432 30 S N 0.130 115.832 115.700 0.004 0.000 2.368 30 S HA -0.145 4.325 4.470 -0.000 0.000 0.225 30 S C 1.984 176.586 174.600 0.004 0.000 1.030 30 S CA 1.043 59.245 58.200 0.003 0.000 0.999 30 S CB -0.207 62.994 63.200 0.001 0.000 0.844 30 S HN 0.286 nan 8.310 nan 0.000 0.459 31 I N 1.138 121.711 120.570 0.005 0.000 2.163 31 I HA -0.224 3.946 4.170 -0.000 0.000 0.243 31 I C 2.659 178.780 176.117 0.007 0.000 1.085 31 I CA 1.856 63.160 61.300 0.005 0.000 1.347 31 I CB -0.355 37.649 38.000 0.006 0.000 1.044 31 I HN 0.426 nan 8.210 nan 0.000 0.408 32 M N 0.398 120.003 119.600 0.009 0.000 2.108 32 M HA -0.271 4.208 4.480 -0.000 0.000 0.261 32 M C 2.534 178.839 176.300 0.008 0.000 1.066 32 M CA 1.789 57.095 55.300 0.010 0.000 1.107 32 M CB -0.220 32.388 32.600 0.013 0.000 1.356 32 M HN 0.069 nan 8.290 nan 0.000 0.406 33 R N -0.025 120.479 120.500 0.007 0.000 2.096 33 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 33 R C 1.485 177.787 176.300 0.005 0.000 1.127 33 R CA 2.281 58.384 56.100 0.006 0.000 0.968 33 R CB -0.283 30.020 30.300 0.005 0.000 0.861 33 R HN 0.556 nan 8.270 nan 0.000 0.440 34 N N -0.337 118.365 118.700 0.004 0.000 2.250 34 N HA -0.051 4.689 4.740 -0.000 0.000 0.181 34 N C 1.573 177.085 175.510 0.004 0.000 1.017 34 N CA 0.984 54.036 53.050 0.003 0.000 0.866 34 N CB -0.028 38.461 38.487 0.003 0.000 0.985 34 N HN 0.200 nan 8.380 nan 0.000 0.429 35 A N 0.866 123.689 122.820 0.004 0.000 2.015 35 A HA -0.046 4.274 4.320 -0.000 0.000 0.219 35 A C 2.064 179.650 177.584 0.004 0.000 1.163 35 A CA 0.652 52.692 52.037 0.004 0.000 0.646 35 A CB -0.609 18.394 19.000 0.005 0.000 0.806 35 A HN 0.372 nan 8.150 nan 0.000 0.448 36 I N -0.452 120.120 120.570 0.005 0.000 2.454 36 I HA -0.210 3.960 4.170 -0.000 0.000 0.254 36 I C 1.163 177.282 176.117 0.003 0.000 1.156 36 I CA 1.484 62.787 61.300 0.004 0.000 1.433 36 I CB -0.135 37.868 38.000 0.005 0.000 1.082 36 I HN 0.229 nan 8.210 nan 0.000 0.432 37 D N 1.266 121.668 120.400 0.003 0.000 2.264 37 D HA -0.088 4.552 4.640 -0.000 0.000 0.208 37 D C 0.564 176.866 176.300 0.002 0.000 0.966 37 D CA 0.900 54.902 54.000 0.003 0.000 0.864 37 D CB -0.020 40.781 40.800 0.002 0.000 0.933 37 D HN 0.375 nan 8.370 nan 0.000 0.499 38 K N 1.327 121.728 120.400 0.002 0.000 2.276 38 K HA 0.065 4.385 4.320 -0.000 0.000 0.285 38 K C 1.219 177.821 176.600 0.002 0.000 1.062 38 K CA -0.144 56.145 56.287 0.002 0.000 0.918 38 K CB 1.346 33.847 32.500 0.002 0.000 1.055 38 K HN 0.120 nan 8.250 nan 0.000 0.477 39 E N 2.449 122.650 120.200 0.002 0.000 2.338 39 E HA -0.186 4.164 4.350 -0.000 0.000 0.197 39 E C 0.418 177.018 176.600 0.001 0.000 1.007 39 E CA 1.276 57.677 56.400 0.002 0.000 0.849 39 E CB 0.133 29.834 29.700 0.001 0.000 0.774 39 E HN 0.556 nan 8.360 nan 0.000 0.506 40 D N 0.672 121.073 120.400 0.002 0.000 2.370 40 D HA 0.037 4.677 4.640 -0.000 0.000 0.230 40 D C -0.296 176.006 176.300 0.002 0.000 1.143 40 D CA -0.027 53.974 54.000 0.002 0.000 0.834 40 D CB -0.040 40.761 40.800 0.001 0.000 0.944 40 D HN 0.212 nan 8.370 nan 0.000 0.504 41 E N -0.404 119.798 120.200 0.002 0.000 2.317 41 E HA 0.383 4.733 4.350 -0.000 0.000 0.270 41 E C -1.238 175.364 176.600 0.003 0.000 0.885 41 E CA -0.902 55.500 56.400 0.003 0.000 0.760 41 E CB 2.441 32.143 29.700 0.004 0.000 1.227 41 E HN 0.058 nan 8.360 nan 0.000 0.434 42 C N 4.180 123.482 119.300 0.004 0.000 2.407 42 C HA 0.373 4.833 4.460 -0.000 0.000 0.328 42 C C 1.464 176.458 174.990 0.005 0.000 1.137 42 C CA -0.529 58.492 59.018 0.004 0.000 1.390 42 C CB -1.357 26.385 27.740 0.003 0.000 1.989 42 C HN 0.932 nan 8.230 nan 0.000 0.432 43 I N 3.190 123.764 120.570 0.006 0.000 3.176 43 I HA -0.005 4.165 4.170 -0.000 0.000 0.275 43 I C 1.493 177.617 176.117 0.010 0.000 1.298 43 I CA 1.162 62.467 61.300 0.009 0.000 1.445 43 I CB -0.204 37.802 38.000 0.009 0.000 1.075 43 I HN 0.648 nan 8.210 nan 0.000 0.482 44 L N 1.473 122.701 121.223 0.008 0.000 2.187 44 L HA -0.211 4.129 4.340 -0.000 0.000 0.213 44 L C 2.903 179.778 176.870 0.008 0.000 1.100 44 L CA 1.487 56.332 54.840 0.007 0.000 0.765 44 L CB -0.800 41.261 42.059 0.003 0.000 0.904 44 L HN 0.717 nan 8.230 nan 0.000 0.437 45 C N -1.584 117.721 119.300 0.008 0.000 2.437 45 C HA -0.020 4.440 4.460 -0.000 0.000 0.283 45 C C 2.196 177.195 174.990 0.014 0.000 1.424 45 C CA -0.132 58.891 59.018 0.008 0.000 1.782 45 C CB -0.679 27.065 27.740 0.006 0.000 1.833 45 C HN 0.312 nan 8.230 nan 0.000 0.532 46 K N 0.333 120.744 120.400 0.018 0.000 2.374 46 K HA 0.233 4.553 4.320 -0.000 0.000 0.196 46 K C 1.791 178.414 176.600 0.038 0.000 1.023 46 K CA 0.167 56.470 56.287 0.026 0.000 1.103 46 K CB -0.151 32.363 32.500 0.024 0.000 0.848 46 K HN 0.492 nan 8.250 nan 0.000 0.528 47 M N 0.839 120.460 119.600 0.035 0.000 2.175 47 M HA -0.126 4.354 4.480 -0.000 0.000 0.264 47 M C 2.121 178.466 176.300 0.075 0.000 1.063 47 M CA 1.503 56.831 55.300 0.047 0.000 1.119 47 M CB -0.643 31.974 32.600 0.028 0.000 1.377 47 M HN 0.284 nan 8.290 nan 0.000 0.415 48 E N 0.438 120.673 120.200 0.058 0.000 2.077 48 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 48 E C 1.192 177.876 176.600 0.140 0.000 0.989 48 E CA 1.582 58.030 56.400 0.081 0.000 0.800 48 E CB -0.176 29.541 29.700 0.029 0.000 0.746 48 E HN 0.345 nan 8.360 nan 0.000 0.452 49 D N 0.897 121.358 120.400 0.101 0.000 2.104 49 D HA -0.179 4.461 4.640 -0.000 0.000 0.194 49 D C 2.022 178.404 176.300 0.136 0.000 0.994 49 D CA 1.208 55.279 54.000 0.118 0.000 0.830 49 D CB -0.343 40.501 40.800 0.074 0.000 0.959 49 D HN 0.292 nan 8.370 nan 0.000 0.452 50 I N 0.133 120.766 120.570 0.105 0.000 2.315 50 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 50 I C 2.167 178.341 176.117 0.095 0.000 1.117 50 I CA 1.439 62.786 61.300 0.080 0.000 1.404 50 I CB -0.350 37.684 38.000 0.057 0.000 1.071 50 I HN 0.027 nan 8.210 nan 0.000 0.419 51 H N -0.807 118.297 119.070 0.056 0.000 2.319 51 H HA -0.292 4.264 4.556 -0.000 0.000 0.299 51 H C 2.318 177.699 175.328 0.087 0.000 1.092 51 H CA 2.484 58.568 56.048 0.060 0.000 1.302 51 H CB -0.338 29.458 29.762 0.057 0.000 1.373 51 H HN 0.551 nan 8.280 nan 0.000 0.497 52 H N -0.179 118.897 119.070 0.009 0.000 2.353 52 H HA -0.107 4.449 4.556 -0.000 0.000 0.300 52 H C 2.240 177.523 175.328 -0.076 0.000 1.090 52 H CA 2.201 58.226 56.048 -0.038 0.000 1.327 52 H CB -0.267 29.522 29.762 0.044 0.000 1.383 52 H HN 0.422 nan 8.280 nan 0.000 0.508 53 M N -0.905 118.629 119.600 -0.110 0.000 2.108 53 M HA -0.127 4.353 4.480 -0.000 0.000 0.261 53 M C 2.155 178.357 176.300 -0.162 0.000 1.066 53 M CA 1.406 56.614 55.300 -0.154 0.000 1.107 53 M CB -0.154 32.416 32.600 -0.050 0.000 1.356 53 M HN 0.322 nan 8.290 nan 0.000 0.406 54 L N 0.345 121.484 121.223 -0.141 0.000 2.156 54 L HA 0.034 4.374 4.340 -0.000 0.000 0.208 54 L C 2.452 179.219 176.870 -0.171 0.000 1.095 54 L CA 1.608 56.370 54.840 -0.130 0.000 0.770 54 L CB -0.725 41.275 42.059 -0.097 0.000 0.914 54 L HN 0.170 nan 8.230 nan 0.000 0.439 55 A N -0.261 122.400 122.820 -0.265 0.000 1.902 55 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 55 A C 2.062 179.547 177.584 -0.166 0.000 1.181 55 A CA 1.801 53.704 52.037 -0.223 0.000 0.623 55 A CB -0.730 18.129 19.000 -0.234 0.000 0.818 55 A HN 0.567 nan 8.150 nan 0.000 0.443 56 N N 0.273 118.827 118.700 -0.243 0.000 2.120 56 N HA -0.126 4.614 4.740 -0.000 0.000 0.188 56 N C 1.720 177.163 175.510 -0.112 0.000 1.024 56 N CA 1.561 54.493 53.050 -0.197 0.000 0.852 56 N CB -0.751 37.571 38.487 -0.277 0.000 1.003 56 N HN 0.248 nan 8.380 nan 0.000 0.424 57 V N 1.526 121.378 119.914 -0.103 0.000 2.252 57 V HA -0.282 3.838 4.120 -0.000 0.000 0.249 57 V C 2.593 178.673 176.094 -0.023 0.000 1.056 57 V CA 1.981 64.246 62.300 -0.058 0.000 1.022 57 V CB -0.680 31.114 31.823 -0.048 0.000 0.641 57 V HN 0.330 nan 8.190 nan 0.000 0.445 58 Q N 0.256 120.042 119.800 -0.024 0.000 2.084 58 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 58 Q C 2.092 178.113 176.000 0.036 0.000 0.978 58 Q CA 2.749 58.561 55.803 0.016 0.000 0.844 58 Q CB -0.800 27.939 28.738 0.002 0.000 0.898 58 Q HN 0.615 nan 8.270 nan 0.000 0.426 59 T N 0.782 115.340 114.554 0.007 0.000 2.777 59 T HA -0.061 4.289 4.350 -0.000 0.000 0.266 59 T C 1.713 176.430 174.700 0.028 0.000 1.040 59 T CA 1.366 63.478 62.100 0.020 0.000 1.141 59 T CB -0.241 68.626 68.868 -0.003 0.000 0.868 59 T HN 0.216 nan 8.240 nan 0.000 0.444 60 L N 0.623 121.849 121.223 0.006 0.000 2.056 60 L HA -0.030 4.310 4.340 -0.000 0.000 0.207 60 L C 3.012 179.903 176.870 0.036 0.000 1.078 60 L CA 1.138 55.980 54.840 0.003 0.000 0.749 60 L CB -0.598 41.441 42.059 -0.033 0.000 0.901 60 L HN 0.230 nan 8.230 nan 0.000 0.433 61 A N -0.064 122.791 122.820 0.058 0.000 1.902 61 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 61 A C 2.502 180.232 177.584 0.243 0.000 1.181 61 A CA 1.827 53.943 52.037 0.133 0.000 0.623 61 A CB -0.756 18.358 19.000 0.189 0.000 0.818 61 A HN 0.414 nan 8.150 nan 0.000 0.443 62 A N -0.951 121.993 122.820 0.207 0.000 1.877 62 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 62 A C 2.314 179.990 177.584 0.153 0.000 1.186 62 A CA 2.304 54.483 52.037 0.237 0.000 0.620 62 A CB -1.346 17.762 19.000 0.180 0.000 0.822 62 A HN 0.439 nan 8.150 nan 0.000 0.443 63 T N -1.248 113.359 114.554 0.087 0.000 2.684 63 T HA -0.211 4.139 4.350 -0.000 0.000 0.267 63 T C 1.790 176.481 174.700 -0.014 0.000 1.036 63 T CA 1.754 63.874 62.100 0.034 0.000 1.148 63 T CB -0.508 68.375 68.868 0.026 0.000 0.863 63 T HN 0.576 nan 8.240 nan 0.000 0.436 64 Y N 1.127 121.345 120.300 -0.136 0.000 2.097 64 Y HA -0.259 4.291 4.550 -0.000 0.000 0.282 64 Y C 2.102 177.790 175.900 -0.353 0.000 1.152 64 Y CA 1.121 59.053 58.100 -0.280 0.000 1.136 64 Y CB -0.797 37.404 38.460 -0.431 0.000 0.975 64 Y HN 0.228 nan 8.280 nan 0.000 0.498 65 Y N -0.388 119.655 120.300 -0.428 0.000 2.242 65 Y HA -0.215 4.335 4.550 -0.000 0.000 0.291 65 Y C 2.494 178.025 175.900 -0.614 0.000 1.137 65 Y CA 1.083 58.740 58.100 -0.737 0.000 1.181 65 Y CB -0.524 37.725 38.460 -0.353 0.000 0.989 65 Y HN 0.152 nan 8.280 nan 0.000 0.527 66 I N -0.053 120.411 120.570 -0.177 0.000 2.179 66 I HA -0.302 3.868 4.170 -0.000 0.000 0.242 66 I C 2.426 178.442 176.117 -0.169 0.000 1.088 66 I CA 1.570 62.778 61.300 -0.153 0.000 1.357 66 I CB -1.328 36.636 38.000 -0.059 0.000 1.051 66 I HN 0.259 nan 8.210 nan 0.000 0.409 67 Q N 1.436 121.110 119.800 -0.209 0.000 2.020 67 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 67 Q C 2.244 178.106 176.000 -0.231 0.000 0.982 67 Q CA 2.641 58.333 55.803 -0.186 0.000 0.838 67 Q CB -0.432 28.209 28.738 -0.162 0.000 0.899 67 Q HN 0.427 nan 8.270 nan 0.000 0.423 68 A N -0.667 121.877 122.820 -0.460 0.000 1.902 68 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 68 A C 1.852 179.347 177.584 -0.147 0.000 1.181 68 A CA 1.608 53.396 52.037 -0.415 0.000 0.623 68 A CB -0.951 17.547 19.000 -0.837 0.000 0.818 68 A HN 0.566 nan 8.150 nan 0.000 0.443 69 Y N -0.523 119.698 120.300 -0.131 0.000 2.337 69 Y HA 0.125 4.675 4.550 -0.000 0.000 0.293 69 Y C 1.997 177.924 175.900 0.045 0.000 1.123 69 Y CA 0.477 58.546 58.100 -0.051 0.000 1.201 69 Y CB -0.333 38.031 38.460 -0.162 0.000 1.011 69 Y HN 0.170 nan 8.280 nan 0.000 0.545 70 L N -1.163 120.140 121.223 0.133 0.000 2.470 70 L HA 0.010 4.350 4.340 -0.000 0.000 0.219 70 L C 2.335 179.254 176.870 0.082 0.000 1.071 70 L CA 0.864 55.788 54.840 0.140 0.000 0.850 70 L CB -0.494 41.592 42.059 0.045 0.000 1.040 70 L HN 0.128 nan 8.230 nan 0.000 0.475 71 S N 0.635 116.329 115.700 -0.010 0.000 2.400 71 S HA -0.066 4.404 4.470 -0.000 0.000 0.232 71 S C -0.588 173.936 174.600 -0.128 0.000 1.025 71 S CA 0.784 58.953 58.200 -0.053 0.000 0.993 71 S CB -1.589 61.580 63.200 -0.052 0.000 0.808 71 S HN 0.232 nan 8.310 nan 0.000 0.478 72 P HA 0.077 nan 4.420 nan 0.000 0.233 72 P C 0.052 176.957 177.300 -0.658 0.000 1.167 72 P CA 0.827 63.590 63.100 -0.562 0.000 0.770 72 P CB -0.159 30.977 31.700 -0.939 0.000 0.837 73 Y N -2.964 117.333 120.300 -0.006 0.000 2.432 73 Y HA 0.337 4.887 4.550 -0.000 0.000 0.252 73 Y C 0.911 176.813 175.900 0.003 0.000 1.097 73 Y CA -0.084 58.015 58.100 -0.002 0.000 1.250 73 Y CB 0.452 38.909 38.460 -0.004 0.000 1.245 73 Y HN -0.206 nan 8.280 nan 0.000 0.522 74 T N -0.584 114.029 114.554 0.099 0.000 2.889 74 T HA 0.334 4.684 4.350 -0.000 0.000 0.315 74 T C -0.343 174.360 174.700 0.005 0.000 1.291 74 T CA -0.417 61.719 62.100 0.059 0.000 1.028 74 T CB 1.618 70.527 68.868 0.067 0.000 1.235 74 T HN 0.193 nan 8.240 nan 0.000 0.491 75 E N 1.227 121.417 120.200 -0.017 0.000 2.501 75 E HA 0.226 4.576 4.350 -0.000 0.000 0.201 75 E C 0.598 177.119 176.600 -0.132 0.000 1.016 75 E CA -0.128 56.234 56.400 -0.064 0.000 0.920 75 E CB 0.540 30.203 29.700 -0.060 0.000 1.023 75 E HN 0.385 nan 8.360 nan 0.000 0.474 76 S N 0.135 115.775 115.700 -0.100 0.000 2.575 76 S HA -0.017 4.453 4.470 -0.000 0.000 0.237 76 S C 1.718 176.280 174.600 -0.064 0.000 0.975 76 S CA -0.001 58.108 58.200 -0.152 0.000 0.960 76 S CB 0.334 63.508 63.200 -0.043 0.000 0.822 76 S HN 0.299 nan 8.310 nan 0.000 0.472 77 S N 2.094 117.763 115.700 -0.051 0.000 2.399 77 S HA -0.148 4.322 4.470 -0.000 0.000 0.231 77 S C 2.063 176.670 174.600 0.012 0.000 1.022 77 S CA 1.384 59.579 58.200 -0.008 0.000 0.983 77 S CB -0.595 62.594 63.200 -0.018 0.000 0.803 77 S HN 0.589 nan 8.310 nan 0.000 0.480 78 S N 1.266 116.957 115.700 -0.016 0.000 2.368 78 S HA 0.006 4.476 4.470 -0.000 0.000 0.224 78 S C 1.629 176.347 174.600 0.196 0.000 1.029 78 S CA 0.660 58.888 58.200 0.048 0.000 0.988 78 S CB -0.908 62.300 63.200 0.014 0.000 0.838 78 S HN 0.393 nan 8.310 nan 0.000 0.462 79 F N 2.178 122.117 119.950 -0.018 0.000 2.134 79 F HA 0.153 4.680 4.527 -0.000 0.000 0.299 79 F C 2.289 178.076 175.800 -0.022 0.000 1.097 79 F CA -0.288 57.697 58.000 -0.025 0.000 1.264 79 F CB -1.054 37.924 39.000 -0.036 0.000 1.001 79 F HN 0.210 nan 8.300 nan 0.000 0.479 80 I N -0.697 119.992 120.570 0.199 0.000 2.179 80 I HA -0.306 3.864 4.170 -0.000 0.000 0.242 80 I C 2.230 178.388 176.117 0.069 0.000 1.088 80 I CA 1.649 63.017 61.300 0.113 0.000 1.357 80 I CB -0.933 37.119 38.000 0.087 0.000 1.051 80 I HN 0.077 nan 8.210 nan 0.000 0.409 81 T N 0.129 114.718 114.554 0.058 0.000 2.708 81 T HA -0.171 4.179 4.350 -0.000 0.000 0.266 81 T C 1.919 176.604 174.700 -0.024 0.000 1.037 81 T CA 2.089 64.205 62.100 0.025 0.000 1.146 81 T CB -0.406 68.478 68.868 0.027 0.000 0.865 81 T HN 0.374 nan 8.240 nan 0.000 0.435 82 T N 2.083 116.612 114.554 -0.041 0.000 2.684 82 T HA -0.086 4.264 4.350 -0.000 0.000 0.267 82 T C 2.392 176.906 174.700 -0.310 0.000 1.036 82 T CA 1.277 63.254 62.100 -0.205 0.000 1.148 82 T CB -0.631 68.149 68.868 -0.147 0.000 0.863 82 T HN 0.444 nan 8.240 nan 0.000 0.436 83 A N 1.665 124.425 122.820 -0.100 0.000 1.883 83 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 83 A C 2.267 179.864 177.584 0.020 0.000 1.186 83 A CA 1.225 53.263 52.037 0.002 0.000 0.624 83 A CB -0.742 18.306 19.000 0.080 0.000 0.822 83 A HN 0.383 nan 8.150 nan 0.000 0.444 84 I N -0.002 120.571 120.570 0.005 0.000 2.208 84 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 84 I C 2.630 178.750 176.117 0.004 0.000 1.097 84 I CA 1.772 63.076 61.300 0.007 0.000 1.363 84 I CB -1.608 36.401 38.000 0.016 0.000 1.051 84 I HN 0.495 nan 8.210 nan 0.000 0.413 85 Q N -0.448 119.333 119.800 -0.032 0.000 2.061 85 Q HA -0.226 4.114 4.340 -0.000 0.000 0.204 85 Q C 2.224 178.260 176.000 0.061 0.000 0.984 85 Q CA 1.761 57.554 55.803 -0.015 0.000 0.846 85 Q CB -0.260 28.437 28.738 -0.069 0.000 0.902 85 Q HN 0.649 nan 8.270 nan 0.000 0.421 86 H N -0.159 118.920 119.070 0.015 0.000 2.357 86 H HA -0.086 4.470 4.556 -0.000 0.000 0.301 86 H C 2.159 177.465 175.328 -0.036 0.000 1.082 86 H CA 0.880 56.928 56.048 0.000 0.000 1.342 86 H CB 0.095 29.873 29.762 0.026 0.000 1.389 86 H HN 0.147 nan 8.280 nan 0.000 0.511 87 L N -0.270 121.026 121.223 0.121 0.000 2.046 87 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 87 L C 2.803 179.653 176.870 -0.034 0.000 1.077 87 L CA 1.007 55.870 54.840 0.039 0.000 0.747 87 L CB -0.395 41.704 42.059 0.067 0.000 0.896 87 L HN 0.228 nan 8.230 nan 0.000 0.432 88 S N -0.101 115.597 115.700 -0.003 0.000 2.359 88 S HA -0.226 4.244 4.470 -0.000 0.000 0.224 88 S C 2.166 176.750 174.600 -0.027 0.000 1.035 88 S CA 1.369 59.565 58.200 -0.007 0.000 1.018 88 S CB -0.175 63.035 63.200 0.016 0.000 0.876 88 S HN 0.431 nan 8.310 nan 0.000 0.448 89 A N 1.209 124.019 122.820 -0.017 0.000 1.978 89 A HA -0.039 4.281 4.320 -0.000 0.000 0.220 89 A C 2.207 179.735 177.584 -0.094 0.000 1.170 89 A CA 1.411 53.432 52.037 -0.027 0.000 0.636 89 A CB -0.482 18.525 19.000 0.011 0.000 0.810 89 A HN 0.640 nan 8.150 nan 0.000 0.448 90 R N -0.985 119.391 120.500 -0.206 0.000 2.317 90 R HA 0.107 4.447 4.340 -0.000 0.000 0.208 90 R C -0.234 175.866 176.300 -0.334 0.000 0.914 90 R CA 0.177 56.040 56.100 -0.394 0.000 1.060 90 R CB 0.034 29.808 30.300 -0.878 0.000 1.015 90 R HN 0.426 nan 8.270 nan 0.000 0.498 91 K N 0.904 121.206 120.400 -0.164 0.000 3.077 91 K HA -0.217 4.103 4.320 -0.000 0.000 0.264 91 K C -1.157 175.476 176.600 0.055 0.000 1.008 91 K CA 0.803 57.065 56.287 -0.041 0.000 0.740 91 K CB -1.810 30.686 32.500 -0.006 0.000 1.273 91 K HN 0.582 nan 8.250 nan 0.000 0.477 92 H N -0.063 118.987 119.070 -0.033 0.000 2.652 92 H HA 0.231 4.787 4.556 -0.000 0.000 0.298 92 H C 1.220 176.527 175.328 -0.035 0.000 1.076 92 H CA -0.492 55.532 56.048 -0.040 0.000 1.360 92 H CB 1.089 30.831 29.762 -0.034 0.000 1.421 92 H HN 0.368 nan 8.280 nan 0.000 0.464 93 G N 2.220 111.081 108.800 0.102 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 -0.445 174.376 174.900 -0.131 0.000 1.282 93 G CA 0.066 45.173 45.100 0.011 0.000 0.886 93 G HN 0.706 nan 8.290 nan 0.000 0.528 94 A N 1.345 123.948 122.820 -0.363 0.000 2.572 94 A HA 0.737 5.057 4.320 -0.000 0.000 0.295 94 A C -1.368 175.831 177.584 -0.642 0.000 1.072 94 A CA -0.640 50.797 52.037 -0.999 0.000 0.691 94 A CB 2.132 20.473 19.000 -1.099 0.000 1.291 94 A HN 1.508 nan 8.150 nan 0.000 0.404 95 L N 1.973 122.805 121.223 -0.652 0.000 2.568 95 L HA 0.650 4.990 4.340 -0.000 0.000 0.262 95 L C -1.809 175.076 176.870 0.025 0.000 0.980 95 L CA 0.106 54.840 54.840 -0.177 0.000 0.882 95 L CB 0.925 42.959 42.059 -0.040 0.000 1.198 95 L HN 0.572 nan 8.230 nan 0.000 0.425 96 I N 5.570 126.144 120.570 0.006 0.000 2.382 96 I HA 0.388 4.558 4.170 -0.000 0.000 0.285 96 I C -0.481 175.677 176.117 0.068 0.000 1.007 96 I CA -0.948 60.412 61.300 0.100 0.000 1.142 96 I CB 1.898 39.958 38.000 0.100 0.000 1.289 96 I HN 0.174 nan 8.210 nan 0.000 0.453 97 V N 7.392 127.349 119.914 0.072 0.000 2.432 97 V HA 0.190 4.310 4.120 -0.000 0.000 0.271 97 V C 0.229 176.344 176.094 0.035 0.000 1.046 97 V CA -0.470 61.854 62.300 0.041 0.000 0.945 97 V CB 1.504 33.347 31.823 0.033 0.000 0.992 97 V HN 0.387 nan 8.190 nan 0.000 0.471 98 V N 5.054 124.975 119.914 0.012 0.000 2.333 98 V HA 0.267 4.387 4.120 -0.000 0.000 0.274 98 V C 0.401 176.471 176.094 -0.040 0.000 1.028 98 V CA -0.621 61.681 62.300 0.004 0.000 0.851 98 V CB 1.173 33.001 31.823 0.008 0.000 1.000 98 V HN 0.960 nan 8.190 nan 0.000 0.456 99 E N 4.982 125.163 120.200 -0.031 0.000 2.415 99 E HA 0.164 4.514 4.350 -0.000 0.000 0.263 99 E C 0.409 176.909 176.600 -0.167 0.000 0.995 99 E CA 0.136 56.491 56.400 -0.075 0.000 0.915 99 E CB 0.751 30.432 29.700 -0.032 0.000 0.951 99 E HN 0.602 nan 8.360 nan 0.000 0.449 100 R N 2.893 123.195 120.500 -0.329 0.000 2.328 100 R HA 0.148 4.488 4.340 -0.000 0.000 0.114 100 R C 1.399 177.336 176.300 -0.604 0.000 1.543 100 R CA -0.168 55.431 56.100 -0.836 0.000 1.352 100 R CB -0.531 29.156 30.300 -1.022 0.000 1.142 100 R HN 0.430 nan 8.270 nan 0.000 0.443 101 N N 0.639 119.018 118.700 -0.535 0.000 2.354 101 N HA -0.060 4.680 4.740 -0.000 0.000 0.179 101 N C -0.639 174.824 175.510 -0.078 0.000 1.021 101 N CA 0.851 53.824 53.050 -0.129 0.000 0.887 101 N CB 0.396 38.875 38.487 -0.013 0.000 0.974 101 N HN 0.219 nan 8.380 nan 0.000 0.437 102 E N -0.095 120.037 120.200 -0.113 0.000 2.191 102 E HA 0.169 4.519 4.350 -0.000 0.000 0.278 102 E C -0.340 176.226 176.600 -0.057 0.000 0.972 102 E CA -0.600 55.760 56.400 -0.067 0.000 0.804 102 E CB 1.289 30.951 29.700 -0.064 0.000 1.110 102 E HN 0.243 nan 8.360 nan 0.000 0.394 103 T N -0.043 114.490 114.554 -0.034 0.000 2.899 103 T HA 0.242 4.592 4.350 -0.000 0.000 0.295 103 T C 0.672 175.357 174.700 -0.025 0.000 1.033 103 T CA -0.430 61.654 62.100 -0.026 0.000 1.084 103 T CB 0.454 69.313 68.868 -0.015 0.000 0.979 103 T HN 0.434 nan 8.240 nan 0.000 0.532 104 L N 0.982 122.192 121.223 -0.021 0.000 2.966 104 L HA 0.208 4.548 4.340 -0.000 0.000 0.262 104 L C 2.497 179.360 176.870 -0.012 0.000 1.165 104 L CA -0.251 54.578 54.840 -0.018 0.000 0.978 104 L CB 0.009 42.056 42.059 -0.019 0.000 1.337 104 L HN 0.802 nan 8.230 nan 0.000 0.563 105 E N 1.839 122.033 120.200 -0.010 0.000 2.204 105 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 105 E C 1.672 178.267 176.600 -0.007 0.000 0.990 105 E CA 1.618 58.013 56.400 -0.008 0.000 0.821 105 E CB 0.076 29.772 29.700 -0.007 0.000 0.750 105 E HN 0.362 nan 8.360 nan 0.000 0.477 106 A N 0.689 123.504 122.820 -0.008 0.000 2.169 106 A HA 0.195 4.515 4.320 -0.000 0.000 0.212 106 A C 2.221 179.800 177.584 -0.007 0.000 1.153 106 A CA 0.312 52.345 52.037 -0.008 0.000 0.756 106 A CB -0.229 18.766 19.000 -0.008 0.000 0.813 106 A HN 0.246 nan 8.150 nan 0.000 0.471 107 L N -0.985 120.233 121.223 -0.008 0.000 2.515 107 L HA 0.355 4.695 4.340 -0.000 0.000 0.223 107 L C 0.023 176.889 176.870 -0.005 0.000 1.079 107 L CA 0.177 55.012 54.840 -0.008 0.000 0.857 107 L CB 0.228 42.280 42.059 -0.011 0.000 1.050 107 L HN 0.183 nan 8.230 nan 0.000 0.476 108 I N 0.161 120.728 120.570 -0.004 0.000 2.354 108 I HA 0.197 4.367 4.170 -0.000 0.000 0.292 108 I C -0.515 175.601 176.117 -0.002 0.000 0.989 108 I CA -0.578 60.721 61.300 -0.001 0.000 1.188 108 I CB 1.752 39.753 38.000 0.002 0.000 1.342 108 I HN -0.014 nan 8.210 nan 0.000 0.457 109 Q N 4.329 124.128 119.800 -0.001 0.000 2.322 109 Q HA 0.275 4.615 4.340 -0.000 0.000 0.256 109 Q C -0.429 175.569 176.000 -0.003 0.000 0.960 109 Q CA -0.195 55.606 55.803 -0.003 0.000 0.934 109 Q CB 1.107 29.843 28.738 -0.004 0.000 1.200 109 Q HN 0.513 nan 8.270 nan 0.000 0.435 110 T N 1.933 116.486 114.554 -0.003 0.000 2.916 110 T HA 0.239 4.589 4.350 -0.000 0.000 0.303 110 T C 1.066 175.762 174.700 -0.007 0.000 1.025 110 T CA 0.150 62.248 62.100 -0.003 0.000 1.142 110 T CB 1.029 69.895 68.868 -0.003 0.000 0.947 110 T HN 0.799 nan 8.240 nan 0.000 0.544 111 G N 2.599 111.394 108.800 -0.010 0.000 2.632 111 G HA2 0.185 4.145 3.960 -0.000 0.000 0.220 111 G HA3 0.185 4.145 3.960 -0.000 0.000 0.220 111 G C 0.121 175.013 174.900 -0.015 0.000 1.439 111 G CA 0.088 45.179 45.100 -0.016 0.000 0.934 111 G HN 0.630 nan 8.290 nan 0.000 0.536 112 T N 0.883 115.426 114.554 -0.018 0.000 2.807 112 T HA 0.543 4.893 4.350 -0.000 0.000 0.279 112 T C -0.621 174.072 174.700 -0.010 0.000 0.993 112 T CA -0.226 61.865 62.100 -0.015 0.000 0.970 112 T CB 1.704 70.560 68.868 -0.021 0.000 0.950 112 T HN 0.113 nan 8.240 nan 0.000 0.441 113 T N 4.027 118.579 114.554 -0.004 0.000 2.817 113 T HA 0.318 4.668 4.350 -0.000 0.000 0.293 113 T C 0.793 175.498 174.700 0.008 0.000 0.964 113 T CA -0.320 61.782 62.100 0.003 0.000 1.085 113 T CB 0.723 69.593 68.868 0.003 0.000 0.921 113 T HN 0.289 nan 8.240 nan 0.000 0.502 114 L N 2.727 123.961 121.223 0.018 0.000 2.526 114 L HA 0.339 4.679 4.340 -0.000 0.000 0.210 114 L C 1.049 177.953 176.870 0.057 0.000 1.048 114 L CA 0.292 55.150 54.840 0.030 0.000 0.852 114 L CB -0.489 41.586 42.059 0.026 0.000 1.128 114 L HN 0.701 nan 8.230 nan 0.000 0.482 115 N N 0.069 118.812 118.700 0.071 0.000 2.714 115 N HA -0.178 4.562 4.740 -0.000 0.000 0.252 115 N C -0.132 175.510 175.510 0.221 0.000 1.014 115 N CA 0.236 53.354 53.050 0.112 0.000 0.735 115 N CB -0.734 37.782 38.487 0.048 0.000 0.924 115 N HN 0.416 nan 8.380 nan 0.000 0.540 116 A N 0.169 123.109 122.820 0.200 0.000 2.306 116 A HA 0.467 4.787 4.320 -0.000 0.000 0.330 116 A C 0.109 177.777 177.584 0.139 0.000 1.146 116 A CA -0.480 51.655 52.037 0.163 0.000 0.827 116 A CB 0.542 19.593 19.000 0.086 0.000 1.178 116 A HN 0.456 nan 8.150 nan 0.000 0.490 117 H N 0.947 119.996 119.070 -0.036 0.000 3.070 117 H HA 0.188 4.744 4.556 -0.000 0.000 0.313 117 H C -0.189 175.120 175.328 -0.031 0.000 0.997 117 H CA 0.260 56.233 56.048 -0.126 0.000 1.438 117 H CB 0.177 29.901 29.762 -0.063 0.000 1.455 117 H HN 0.568 nan 8.280 nan 0.000 0.575 118 L N 6.104 127.143 121.223 -0.307 0.000 2.361 118 L HA 0.282 4.622 4.340 -0.000 0.000 0.278 118 L C -0.270 176.418 176.870 -0.304 0.000 1.113 118 L CA 0.168 54.895 54.840 -0.189 0.000 0.849 118 L CB 0.117 42.166 42.059 -0.018 0.000 1.155 118 L HN 0.955 nan 8.230 nan 0.000 0.452 119 T N 1.085 115.494 114.554 -0.242 0.000 2.883 119 T HA 0.589 4.939 4.350 -0.000 0.000 0.296 119 T C 0.735 175.285 174.700 -0.250 0.000 1.117 119 T CA -0.228 61.647 62.100 -0.375 0.000 1.006 119 T CB 1.680 70.325 68.868 -0.373 0.000 1.191 119 T HN 0.538 nan 8.240 nan 0.000 0.508 120 A N 0.949 123.543 122.820 -0.377 0.000 1.858 120 A HA 0.158 4.478 4.320 -0.000 0.000 0.216 120 A C -0.372 177.186 177.584 -0.043 0.000 1.190 120 A CA 1.415 53.363 52.037 -0.147 0.000 0.617 120 A CB -2.057 16.848 19.000 -0.160 0.000 0.827 120 A HN 0.715 nan 8.150 nan 0.000 0.443 121 P HA -0.170 nan 4.420 nan 0.000 0.216 121 P C 1.634 178.936 177.300 0.003 0.000 1.153 121 P CA 1.054 64.147 63.100 -0.012 0.000 0.858 121 P CB -0.080 31.594 31.700 -0.043 0.000 0.789 122 L N -1.128 120.078 121.223 -0.028 0.000 2.056 122 L HA -0.108 4.232 4.340 -0.000 0.000 0.207 122 L C 2.210 179.090 176.870 0.016 0.000 1.078 122 L CA 1.689 56.520 54.840 -0.014 0.000 0.749 122 L CB -1.383 40.657 42.059 -0.033 0.000 0.901 122 L HN -0.124 nan 8.230 nan 0.000 0.433 123 L N -0.636 120.617 121.223 0.050 0.000 2.042 123 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 123 L C 2.502 179.512 176.870 0.234 0.000 1.076 123 L CA 1.672 56.597 54.840 0.142 0.000 0.749 123 L CB -0.557 41.612 42.059 0.184 0.000 0.893 123 L HN 0.358 nan 8.230 nan 0.000 0.432 124 E N -0.945 119.378 120.200 0.204 0.000 2.150 124 E HA -0.193 4.156 4.350 -0.000 0.000 0.193 124 E C 2.322 179.073 176.600 0.253 0.000 0.985 124 E CA 1.232 57.793 56.400 0.269 0.000 0.814 124 E CB -0.039 29.803 29.700 0.238 0.000 0.752 124 E HN 0.300 nan 8.360 nan 0.000 0.466 125 S N 0.673 116.456 115.700 0.138 0.000 2.368 125 S HA -0.121 4.349 4.470 -0.000 0.000 0.224 125 S C 2.006 176.640 174.600 0.057 0.000 1.029 125 S CA 0.720 58.971 58.200 0.085 0.000 0.988 125 S CB -0.171 63.036 63.200 0.012 0.000 0.838 125 S HN 0.174 nan 8.310 nan 0.000 0.462 126 I N 0.168 120.713 120.570 -0.041 0.000 2.194 126 I HA -0.164 4.006 4.170 -0.000 0.000 0.246 126 I C 1.110 177.064 176.117 -0.271 0.000 1.093 126 I CA 1.331 62.488 61.300 -0.238 0.000 1.355 126 I CB -0.285 37.431 38.000 -0.473 0.000 1.046 126 I HN 0.297 nan 8.210 nan 0.000 0.413 127 F N -1.052 118.979 119.950 0.134 0.000 2.660 127 F HA 0.144 4.670 4.527 -0.000 0.000 0.302 127 F C 0.573 176.406 175.800 0.056 0.000 1.103 127 F CA -0.731 57.348 58.000 0.131 0.000 1.340 127 F CB -0.865 38.209 39.000 0.124 0.000 1.048 127 F HN -0.078 nan 8.300 nan 0.000 0.551 128 Y N 3.797 124.126 120.300 0.049 0.000 2.544 128 Y HA 0.185 4.735 4.550 -0.000 0.000 0.330 128 Y C -2.120 173.612 175.900 -0.280 0.000 1.136 128 Y CA -2.902 55.096 58.100 -0.170 0.000 1.417 128 Y CB 0.235 38.639 38.460 -0.095 0.000 1.229 128 Y HN -0.093 nan 8.280 nan 0.000 0.532 129 P HA 0.127 nan 4.420 nan 0.000 0.268 129 P C 0.538 177.554 177.300 -0.472 0.000 1.204 129 P CA 1.506 64.230 63.100 -0.628 0.000 0.768 129 P CB 0.796 32.152 31.700 -0.574 0.000 0.842 130 G N 1.732 110.074 108.800 -0.764 0.000 2.241 130 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.244 130 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.244 130 G C 0.380 175.226 174.900 -0.091 0.000 0.998 130 G CA 0.049 44.955 45.100 -0.324 0.000 0.621 130 G HN 0.828 nan 8.290 nan 0.000 0.519 131 N N 1.519 120.200 118.700 -0.032 0.000 2.467 131 N HA 0.349 5.089 4.740 -0.000 0.000 0.262 131 N C -1.312 174.319 175.510 0.201 0.000 1.234 131 N CA -0.510 52.599 53.050 0.098 0.000 0.952 131 N CB 1.541 40.079 38.487 0.085 0.000 1.158 131 N HN 0.052 nan 8.380 nan 0.000 0.463 132 P HA -0.010 nan 4.420 nan 0.000 0.223 132 P C 0.897 178.222 177.300 0.042 0.000 1.144 132 P CA 1.095 64.240 63.100 0.074 0.000 0.783 132 P CB 0.200 31.918 31.700 0.030 0.000 0.771 133 L N -2.235 119.008 121.223 0.033 0.000 2.693 133 L HA 0.143 4.483 4.340 -0.000 0.000 0.235 133 L C 2.054 178.869 176.870 -0.092 0.000 1.127 133 L CA 0.037 54.845 54.840 -0.053 0.000 0.914 133 L CB -0.598 41.405 42.059 -0.095 0.000 1.193 133 L HN 0.145 nan 8.230 nan 0.000 0.502 134 H N -2.378 116.656 119.070 -0.060 0.000 2.502 134 H HA -0.020 4.536 4.556 -0.000 0.000 0.283 134 H C 0.615 176.003 175.328 0.100 0.000 1.015 134 H CA 0.324 56.375 56.048 0.005 0.000 1.298 134 H CB -0.027 29.773 29.762 0.064 0.000 1.411 134 H HN 0.077 nan 8.280 nan 0.000 0.556 135 D N 1.012 121.047 120.400 -0.608 0.000 2.468 135 D HA 0.425 5.065 4.640 -0.000 0.000 0.218 135 D C 0.480 176.693 176.300 -0.145 0.000 1.155 135 D CA 1.002 54.729 54.000 -0.455 0.000 0.924 135 D CB 0.079 40.573 40.800 -0.510 0.000 1.029 135 D HN 0.777 nan 8.370 nan 0.000 0.515 136 G N 1.562 110.353 108.800 -0.013 0.000 2.334 136 G HA2 0.424 4.384 3.960 -0.000 0.000 0.315 136 G HA3 0.424 4.384 3.960 -0.000 0.000 0.315 136 G C -1.186 173.795 174.900 0.136 0.000 1.284 136 G CA -0.392 44.727 45.100 0.032 0.000 0.985 136 G HN 0.639 nan 8.290 nan 0.000 0.504 137 A N -0.933 121.950 122.820 0.105 0.000 2.306 137 A HA 0.798 5.118 4.320 -0.000 0.000 0.314 137 A C 0.259 177.928 177.584 0.142 0.000 1.164 137 A CA -0.296 51.837 52.037 0.160 0.000 0.822 137 A CB 1.482 20.536 19.000 0.090 0.000 1.130 137 A HN 1.732 nan 8.150 nan 0.000 0.496 138 V N 2.463 122.522 119.914 0.242 0.000 2.607 138 V HA 0.286 4.406 4.120 -0.000 0.000 0.289 138 V C -0.212 175.950 176.094 0.113 0.000 1.053 138 V CA -0.258 62.127 62.300 0.141 0.000 0.996 138 V CB 1.254 33.197 31.823 0.201 0.000 0.995 138 V HN 0.770 nan 8.190 nan 0.000 0.476 139 L N 6.691 127.957 121.223 0.071 0.000 2.296 139 L HA 0.648 4.988 4.340 -0.000 0.000 0.286 139 L C -0.487 176.423 176.870 0.068 0.000 1.023 139 L CA 0.174 55.049 54.840 0.059 0.000 0.812 139 L CB 1.646 43.728 42.059 0.038 0.000 1.223 139 L HN 0.396 nan 8.230 nan 0.000 0.421 140 V N 4.788 124.744 119.914 0.070 0.000 2.459 140 V HA 0.565 4.685 4.120 -0.000 0.000 0.295 140 V C -0.482 175.656 176.094 0.074 0.000 1.029 140 V CA -0.712 61.637 62.300 0.082 0.000 0.874 140 V CB 1.640 33.513 31.823 0.083 0.000 0.985 140 V HN 0.764 nan 8.190 nan 0.000 0.438 141 K N 5.334 125.793 120.400 0.097 0.000 2.535 141 K HA 0.492 4.812 4.320 -0.000 0.000 0.253 141 K C 0.304 176.983 176.600 0.132 0.000 0.953 141 K CA -0.113 56.229 56.287 0.091 0.000 0.863 141 K CB 0.511 33.049 32.500 0.063 0.000 1.111 141 K HN 0.621 nan 8.250 nan 0.000 0.431 142 N N 3.712 122.484 118.700 0.119 0.000 1.629 142 N HA -0.349 4.391 4.740 -0.000 0.000 0.153 142 N C -0.573 175.005 175.510 0.114 0.000 0.652 142 N CA 2.628 55.751 53.050 0.121 0.000 1.156 142 N CB -1.177 37.387 38.487 0.129 0.000 1.324 142 N HN 0.836 nan 8.380 nan 0.000 0.449 143 N N -0.143 118.642 118.700 0.141 0.000 2.273 143 N HA 0.182 4.922 4.740 -0.000 0.000 0.231 143 N C -0.814 174.684 175.510 -0.020 0.000 1.134 143 N CA -0.104 52.984 53.050 0.064 0.000 0.856 143 N CB 0.263 38.773 38.487 0.038 0.000 1.068 143 N HN 0.364 nan 8.380 nan 0.000 0.510 144 H N 0.278 119.399 119.070 0.085 0.000 2.572 144 H HA 0.345 4.901 4.556 -0.000 0.000 0.359 144 H C -0.399 174.965 175.328 0.060 0.000 1.134 144 H CA -0.717 55.380 56.048 0.082 0.000 1.187 144 H CB 2.260 32.066 29.762 0.072 0.000 1.597 144 H HN -0.051 nan 8.280 nan 0.000 0.524 145 I N 3.241 123.902 120.570 0.152 0.000 2.308 145 I HA -0.048 4.122 4.170 -0.000 0.000 0.293 145 I C 1.505 177.690 176.117 0.112 0.000 1.078 145 I CA -0.143 61.220 61.300 0.105 0.000 1.292 145 I CB 0.996 39.031 38.000 0.059 0.000 1.423 145 I HN 0.383 nan 8.210 nan 0.000 0.493 146 V N 4.468 124.438 119.914 0.093 0.000 2.307 146 V HA -0.130 3.990 4.120 -0.000 0.000 0.245 146 V C 0.931 177.048 176.094 0.039 0.000 1.045 146 V CA 1.551 63.888 62.300 0.062 0.000 1.024 146 V CB -0.613 31.234 31.823 0.040 0.000 0.651 146 V HN 0.904 nan 8.190 nan 0.000 0.449 147 S N -2.181 113.537 115.700 0.030 0.000 2.611 147 S HA 0.839 5.309 4.470 -0.000 0.000 0.268 147 S C -0.834 173.763 174.600 -0.004 0.000 1.156 147 S CA -0.208 57.998 58.200 0.010 0.000 0.817 147 S CB 2.109 65.314 63.200 0.007 0.000 1.122 147 S HN 0.860 nan 8.310 nan 0.000 0.466 148 A N -0.096 122.707 122.820 -0.028 0.000 2.569 148 A HA 0.999 5.319 4.320 -0.000 0.000 0.290 148 A C 0.427 177.978 177.584 -0.054 0.000 1.136 148 A CA -0.318 51.680 52.037 -0.065 0.000 0.710 148 A CB 0.425 19.344 19.000 -0.136 0.000 1.303 148 A HN 2.720 nan 8.150 nan 0.000 0.413 149 A N 0.090 122.870 122.820 -0.067 0.000 2.826 149 A HA -0.198 4.122 4.320 -0.000 0.000 0.274 149 A C 0.157 177.728 177.584 -0.022 0.000 1.443 149 A CA 1.426 53.433 52.037 -0.051 0.000 0.833 149 A CB -2.667 16.294 19.000 -0.064 0.000 1.023 149 A HN 0.967 nan 8.150 nan 0.000 0.600 150 N N -1.119 117.580 118.700 -0.002 0.000 2.503 150 N HA 0.560 5.300 4.740 -0.000 0.000 0.267 150 N C -0.092 175.422 175.510 0.007 0.000 1.214 150 N CA -0.081 52.972 53.050 0.005 0.000 0.959 150 N CB 0.617 39.113 38.487 0.015 0.000 1.142 150 N HN 0.459 nan 8.380 nan 0.000 0.455 151 I N 2.176 122.748 120.570 0.002 0.000 2.336 151 I HA 0.230 4.400 4.170 -0.000 0.000 0.292 151 I C -0.784 175.335 176.117 0.004 0.000 0.991 151 I CA -0.614 60.686 61.300 0.001 0.000 1.227 151 I CB 0.858 38.856 38.000 -0.003 0.000 1.366 151 I HN 0.201 nan 8.210 nan 0.000 0.466 152 L N 8.353 129.579 121.223 0.005 0.000 2.334 152 L HA 0.621 4.961 4.340 -0.000 0.000 0.270 152 L C -2.137 174.734 176.870 0.001 0.000 1.018 152 L CA -2.080 52.763 54.840 0.004 0.000 0.811 152 L CB 0.618 42.681 42.059 0.006 0.000 1.271 152 L HN 0.354 nan 8.230 nan 0.000 0.443 153 P HA 0.211 nan 4.420 nan 0.000 0.275 153 P C -1.077 176.223 177.300 -0.000 0.000 1.227 153 P CA -0.231 62.869 63.100 -0.001 0.000 0.781 153 P CB 0.561 32.259 31.700 -0.003 0.000 0.906 154 L N 1.664 122.887 121.223 0.001 0.000 2.312 154 L HA 0.289 4.629 4.340 -0.000 0.000 0.281 154 L C 1.383 178.253 176.870 0.000 0.000 1.070 154 L CA -0.622 54.219 54.840 0.003 0.000 0.805 154 L CB 0.927 42.989 42.059 0.005 0.000 1.174 154 L HN 0.370 nan 8.230 nan 0.000 0.434 155 T N 1.495 116.049 114.554 -0.000 0.000 2.928 155 T HA 0.021 4.371 4.350 -0.000 0.000 0.305 155 T C 0.854 175.551 174.700 -0.005 0.000 1.035 155 T CA -0.043 62.054 62.100 -0.005 0.000 1.145 155 T CB 0.334 69.197 68.868 -0.008 0.000 0.963 155 T HN 0.778 nan 8.240 nan 0.000 0.545 156 K N 2.687 123.083 120.400 -0.007 0.000 2.397 156 K HA 0.312 4.632 4.320 -0.000 0.000 0.202 156 K C 0.744 177.338 176.600 -0.011 0.000 1.022 156 K CA -0.443 55.839 56.287 -0.007 0.000 1.141 156 K CB 0.384 32.880 32.500 -0.006 0.000 0.857 156 K HN 0.339 nan 8.250 nan 0.000 0.514 157 S N 1.149 116.841 115.700 -0.014 0.000 2.558 157 S HA -0.031 4.439 4.470 -0.000 0.000 0.288 157 S C 1.096 175.685 174.600 -0.018 0.000 1.318 157 S CA 0.235 58.424 58.200 -0.018 0.000 1.056 157 S CB 0.736 63.923 63.200 -0.023 0.000 0.853 157 S HN 0.510 nan 8.310 nan 0.000 0.505 158 T N 1.230 115.773 114.554 -0.019 0.000 3.044 158 T HA 0.254 4.604 4.350 -0.000 0.000 0.250 158 T C 0.952 175.638 174.700 -0.023 0.000 1.081 158 T CA 0.167 62.255 62.100 -0.019 0.000 1.040 158 T CB -0.143 68.716 68.868 -0.015 0.000 0.962 158 T HN 0.590 nan 8.240 nan 0.000 0.506 159 E N 1.514 121.697 120.200 -0.027 0.000 2.476 159 E HA 0.188 4.538 4.350 -0.000 0.000 0.191 159 E C 0.546 177.121 176.600 -0.043 0.000 1.064 159 E CA -0.168 56.212 56.400 -0.033 0.000 0.866 159 E CB 0.297 29.977 29.700 -0.033 0.000 0.952 159 E HN 0.703 nan 8.360 nan 0.000 0.492 160 V N -1.404 118.485 119.914 -0.042 0.000 2.716 160 V HA 0.310 4.430 4.120 -0.000 0.000 0.304 160 V C 0.306 176.370 176.094 -0.050 0.000 1.053 160 V CA -1.425 60.844 62.300 -0.051 0.000 0.984 160 V CB 1.570 33.365 31.823 -0.047 0.000 1.021 160 V HN -0.122 nan 8.190 nan 0.000 0.467 161 D N 4.138 124.500 120.400 -0.063 0.000 2.662 161 D HA 0.049 4.689 4.640 -0.000 0.000 0.233 161 D C -1.575 174.692 176.300 -0.055 0.000 1.129 161 D CA -0.858 53.103 54.000 -0.065 0.000 0.851 161 D CB 1.388 42.135 40.800 -0.088 0.000 1.152 161 D HN 0.489 nan 8.370 nan 0.000 0.507 162 P HA -0.045 nan 4.420 nan 0.000 0.226 162 P C 0.458 177.737 177.300 -0.036 0.000 1.153 162 P CA 0.587 63.667 63.100 -0.034 0.000 0.777 162 P CB 0.297 31.980 31.700 -0.028 0.000 0.794 163 E N -0.557 119.613 120.200 -0.050 0.000 2.476 163 E HA 0.107 4.457 4.350 -0.000 0.000 0.191 163 E C 0.394 176.950 176.600 -0.073 0.000 1.064 163 E CA 0.001 56.369 56.400 -0.054 0.000 0.866 163 E CB -0.117 29.549 29.700 -0.058 0.000 0.952 163 E HN 0.384 nan 8.360 nan 0.000 0.492 164 L N 0.954 122.132 121.223 -0.075 0.000 2.319 164 L HA 0.240 4.580 4.340 -0.000 0.000 0.280 164 L C 1.133 178.000 176.870 -0.005 0.000 1.099 164 L CA -0.476 54.313 54.840 -0.086 0.000 0.828 164 L CB 0.996 43.014 42.059 -0.068 0.000 1.150 164 L HN -0.016 nan 8.230 nan 0.000 0.442 165 G N 0.612 109.441 108.800 0.047 0.000 2.621 165 G HA2 0.236 4.196 3.960 -0.000 0.000 0.271 165 G HA3 0.236 4.196 3.960 -0.000 0.000 0.271 165 G C 1.055 176.016 174.900 0.101 0.000 1.236 165 G CA 0.233 45.384 45.100 0.085 0.000 0.958 165 G HN 0.727 nan 8.290 nan 0.000 0.512 166 T N -1.937 112.657 114.554 0.067 0.000 2.867 166 T HA -0.116 4.234 4.350 -0.000 0.000 0.268 166 T C 2.173 176.894 174.700 0.035 0.000 1.057 166 T CA 1.063 63.189 62.100 0.044 0.000 1.136 166 T CB -0.132 68.753 68.868 0.027 0.000 0.874 166 T HN 0.419 nan 8.240 nan 0.000 0.466 167 R N 0.237 120.754 120.500 0.029 0.000 2.083 167 R HA -0.116 4.224 4.340 -0.000 0.000 0.237 167 R C 2.713 178.950 176.300 -0.106 0.000 1.137 167 R CA 1.880 57.946 56.100 -0.057 0.000 0.951 167 R CB -0.385 29.837 30.300 -0.130 0.000 0.851 167 R HN 0.613 nan 8.270 nan 0.000 0.434 168 H N -0.367 118.697 119.070 -0.009 0.000 2.357 168 H HA -0.038 4.518 4.556 -0.000 0.000 0.301 168 H C 2.186 177.504 175.328 -0.017 0.000 1.082 168 H CA 1.277 57.315 56.048 -0.016 0.000 1.342 168 H CB 0.060 29.807 29.762 -0.025 0.000 1.389 168 H HN 0.189 nan 8.280 nan 0.000 0.511 169 R N 0.513 121.073 120.500 0.100 0.000 2.115 169 R HA -0.022 4.318 4.340 -0.000 0.000 0.230 169 R C 2.500 178.812 176.300 0.021 0.000 1.111 169 R CA 0.856 56.983 56.100 0.045 0.000 0.976 169 R CB -0.058 30.262 30.300 0.033 0.000 0.870 169 R HN 0.194 nan 8.270 nan 0.000 0.445 170 A N 1.265 124.093 122.820 0.013 0.000 1.897 170 A HA -0.020 4.300 4.320 -0.000 0.000 0.215 170 A C 2.361 179.945 177.584 0.000 0.000 1.181 170 A CA 1.379 53.418 52.037 0.003 0.000 0.620 170 A CB -0.518 18.482 19.000 -0.000 0.000 0.821 170 A HN 0.355 nan 8.150 nan 0.000 0.443 171 A N 0.255 123.070 122.820 -0.008 0.000 1.858 171 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 171 A C 2.118 179.709 177.584 0.012 0.000 1.190 171 A CA 1.631 53.667 52.037 -0.000 0.000 0.617 171 A CB -0.675 18.316 19.000 -0.015 0.000 0.827 171 A HN 0.487 nan 8.150 nan 0.000 0.443 172 I N -0.314 120.263 120.570 0.011 0.000 2.226 172 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 172 I C 2.721 178.836 176.117 -0.003 0.000 1.100 172 I CA 1.101 62.402 61.300 0.001 0.000 1.374 172 I CB -0.713 37.282 38.000 -0.007 0.000 1.057 172 I HN 0.404 nan 8.210 nan 0.000 0.413 173 G N 1.118 109.917 108.800 -0.000 0.000 2.446 173 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 173 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 173 G C 1.648 176.545 174.900 -0.005 0.000 1.168 173 G CA 0.688 45.786 45.100 -0.003 0.000 0.771 173 G HN 0.249 nan 8.290 nan 0.000 0.551 174 L N 1.815 123.037 121.223 -0.002 0.000 2.093 174 L HA -0.013 4.327 4.340 -0.000 0.000 0.208 174 L C 3.069 179.933 176.870 -0.009 0.000 1.085 174 L CA 2.400 57.237 54.840 -0.006 0.000 0.755 174 L CB -0.555 41.502 42.059 -0.003 0.000 0.904 174 L HN 0.347 nan 8.230 nan 0.000 0.435 175 S N -1.702 113.995 115.700 -0.004 0.000 2.474 175 S HA -0.150 4.320 4.470 -0.000 0.000 0.235 175 S C 1.663 176.256 174.600 -0.012 0.000 0.997 175 S CA 1.041 59.239 58.200 -0.005 0.000 0.949 175 S CB -0.576 62.634 63.200 0.017 0.000 0.766 175 S HN 0.646 nan 8.310 nan 0.000 0.517 176 E N 0.592 120.784 120.200 -0.012 0.000 2.285 176 E HA 0.073 4.423 4.350 -0.000 0.000 0.194 176 E C 1.340 177.931 176.600 -0.016 0.000 0.997 176 E CA 0.509 56.901 56.400 -0.014 0.000 0.845 176 E CB 0.141 29.833 29.700 -0.014 0.000 0.782 176 E HN 0.335 nan 8.360 nan 0.000 0.491 177 K N 0.165 120.555 120.400 -0.017 0.000 2.358 177 K HA 0.166 4.486 4.320 -0.000 0.000 0.200 177 K C 0.336 176.922 176.600 -0.023 0.000 1.030 177 K CA 0.186 56.463 56.287 -0.017 0.000 1.097 177 K CB 1.309 33.801 32.500 -0.014 0.000 0.862 177 K HN 0.076 nan 8.250 nan 0.000 0.534 178 S N -0.072 115.609 115.700 -0.030 0.000 2.636 178 S HA 0.182 4.652 4.470 -0.000 0.000 0.268 178 S C -0.535 174.029 174.600 -0.059 0.000 1.159 178 S CA -0.648 57.526 58.200 -0.044 0.000 0.815 178 S CB 1.420 64.593 63.200 -0.046 0.000 1.130 178 S HN 0.047 nan 8.310 nan 0.000 0.471 179 D N 0.500 120.849 120.400 -0.085 0.000 2.325 179 D HA 0.282 4.922 4.640 -0.000 0.000 0.225 179 D C 0.764 176.971 176.300 -0.156 0.000 1.096 179 D CA 0.037 53.966 54.000 -0.118 0.000 0.844 179 D CB -0.304 40.415 40.800 -0.135 0.000 0.925 179 D HN 0.818 nan 8.370 nan 0.000 0.513 180 A N 0.690 123.438 122.820 -0.120 0.000 2.483 180 A HA 0.350 4.670 4.320 -0.000 0.000 0.238 180 A C -0.101 177.429 177.584 -0.090 0.000 1.070 180 A CA -0.432 51.535 52.037 -0.116 0.000 0.770 180 A CB 0.185 19.143 19.000 -0.069 0.000 1.008 180 A HN 0.475 nan 8.150 nan 0.000 0.497 181 L N 2.442 123.609 121.223 -0.094 0.000 2.282 181 L HA 0.642 4.982 4.340 -0.000 0.000 0.288 181 L C -1.294 175.579 176.870 0.005 0.000 1.033 181 L CA -0.575 54.231 54.840 -0.056 0.000 0.807 181 L CB 0.866 42.836 42.059 -0.149 0.000 1.209 181 L HN 0.580 nan 8.230 nan 0.000 0.423 182 I N 5.895 126.511 120.570 0.077 0.000 2.382 182 I HA 0.332 4.502 4.170 -0.000 0.000 0.285 182 I C -0.483 175.707 176.117 0.121 0.000 1.007 182 I CA -0.100 61.243 61.300 0.072 0.000 1.142 182 I CB 1.548 39.574 38.000 0.043 0.000 1.289 182 I HN 0.449 nan 8.210 nan 0.000 0.453 183 L N 6.568 127.844 121.223 0.088 0.000 2.371 183 L HA 0.608 4.948 4.340 -0.000 0.000 0.272 183 L C -0.369 176.493 176.870 -0.013 0.000 1.124 183 L CA -0.543 54.353 54.840 0.092 0.000 0.816 183 L CB 1.029 43.129 42.059 0.068 0.000 1.129 183 L HN 0.288 nan 8.230 nan 0.000 0.448 184 V N 3.268 123.159 119.914 -0.039 0.000 2.656 184 V HA 0.488 4.608 4.120 -0.000 0.000 0.307 184 V C -0.381 175.638 176.094 -0.125 0.000 1.051 184 V CA -0.725 61.468 62.300 -0.177 0.000 0.893 184 V CB 2.285 33.884 31.823 -0.373 0.000 0.999 184 V HN 0.386 nan 8.190 nan 0.000 0.426 185 V N 2.583 122.397 119.914 -0.167 0.000 2.448 185 V HA 0.450 4.570 4.120 -0.000 0.000 0.295 185 V C 0.345 176.408 176.094 -0.051 0.000 1.025 185 V CA -0.403 61.849 62.300 -0.080 0.000 0.859 185 V CB 1.930 33.700 31.823 -0.089 0.000 0.988 185 V HN 0.933 nan 8.190 nan 0.000 0.431 186 S N 2.840 118.579 115.700 0.065 0.000 2.528 186 S HA 0.123 4.593 4.470 -0.000 0.000 0.277 186 S C 1.224 175.869 174.600 0.075 0.000 1.297 186 S CA -0.056 58.232 58.200 0.147 0.000 1.052 186 S CB 0.713 64.039 63.200 0.210 0.000 0.917 186 S HN 0.948 nan 8.310 nan 0.000 0.492 187 E N 3.325 123.569 120.200 0.073 0.000 2.347 187 E HA -0.101 4.249 4.350 -0.000 0.000 0.196 187 E C 1.082 177.714 176.600 0.053 0.000 1.008 187 E CA 0.796 57.234 56.400 0.064 0.000 0.852 187 E CB -0.037 29.704 29.700 0.068 0.000 0.783 187 E HN 0.838 nan 8.360 nan 0.000 0.505 188 E N 0.644 120.876 120.200 0.053 0.000 2.086 188 E HA -0.072 4.278 4.350 -0.000 0.000 0.190 188 E C 1.756 178.372 176.600 0.026 0.000 0.975 188 E CA 1.701 58.122 56.400 0.035 0.000 0.813 188 E CB 0.268 29.985 29.700 0.027 0.000 0.768 188 E HN 0.471 nan 8.360 nan 0.000 0.457 189 T N -4.314 110.258 114.554 0.030 0.000 2.958 189 T HA 0.322 4.672 4.350 -0.000 0.000 0.256 189 T C 1.531 176.245 174.700 0.023 0.000 0.983 189 T CA 0.419 62.532 62.100 0.021 0.000 0.924 189 T CB 1.041 69.918 68.868 0.015 0.000 1.136 189 T HN 0.258 nan 8.240 nan 0.000 0.506 190 G N 2.300 111.118 108.800 0.030 0.000 2.184 190 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.264 190 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.264 190 G C 0.167 175.087 174.900 0.034 0.000 0.975 190 G CA 0.264 45.377 45.100 0.022 0.000 0.642 190 G HN 0.879 nan 8.290 nan 0.000 0.536 191 R N 1.442 121.969 120.500 0.046 0.000 2.570 191 R HA 0.371 4.711 4.340 -0.000 0.000 0.277 191 R C 0.544 176.889 176.300 0.074 0.000 1.039 191 R CA 0.976 57.108 56.100 0.054 0.000 1.065 191 R CB 0.092 30.419 30.300 0.046 0.000 0.964 191 R HN 0.398 nan 8.270 nan 0.000 0.428 192 T N 0.618 115.211 114.554 0.066 0.000 2.824 192 T HA 0.547 4.897 4.350 -0.000 0.000 0.280 192 T C -0.423 174.329 174.700 0.088 0.000 0.995 192 T CA -0.729 61.413 62.100 0.071 0.000 1.009 192 T CB 1.815 70.723 68.868 0.065 0.000 0.955 192 T HN 0.460 nan 8.240 nan 0.000 0.452 193 S N 1.309 117.068 115.700 0.097 0.000 2.661 193 S HA 0.866 5.336 4.470 -0.000 0.000 0.285 193 S C -1.282 173.412 174.600 0.156 0.000 1.138 193 S CA -0.961 57.285 58.200 0.076 0.000 0.855 193 S CB 1.160 64.415 63.200 0.092 0.000 1.136 193 S HN 0.891 nan 8.310 nan 0.000 0.484 194 F N -0.544 119.481 119.950 0.124 0.000 2.588 194 F HA 0.947 5.473 4.527 -0.000 0.000 0.310 194 F C -0.520 175.365 175.800 0.141 0.000 1.082 194 F CA -1.453 56.612 58.000 0.108 0.000 0.929 194 F CB 0.769 39.834 39.000 0.110 0.000 1.254 194 F HN 0.630 nan 8.300 nan 0.000 0.455 195 A N 3.301 126.306 122.820 0.308 0.000 2.305 195 A HA 0.818 5.138 4.320 -0.000 0.000 0.322 195 A C -1.665 176.105 177.584 0.310 0.000 1.187 195 A CA -0.683 51.476 52.037 0.204 0.000 0.825 195 A CB 1.176 20.226 19.000 0.082 0.000 1.164 195 A HN 1.042 nan 8.150 nan 0.000 0.498 196 L N 2.394 123.786 121.223 0.282 0.000 2.505 196 L HA 0.508 4.848 4.340 -0.000 0.000 0.266 196 L C 0.026 176.956 176.870 0.100 0.000 0.954 196 L CA 0.108 55.052 54.840 0.173 0.000 0.852 196 L CB 1.613 43.774 42.059 0.169 0.000 1.282 196 L HN 0.868 nan 8.230 nan 0.000 0.403 197 N N 3.938 122.650 118.700 0.020 0.000 2.727 197 N HA -0.174 4.566 4.740 -0.000 0.000 0.249 197 N C 0.832 176.343 175.510 0.001 0.000 1.048 197 N CA 1.971 55.024 53.050 0.005 0.000 0.714 197 N CB -0.929 37.561 38.487 0.004 0.000 0.959 197 N HN 1.500 nan 8.380 nan 0.000 0.544 198 G N -1.773 107.022 108.800 -0.009 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 0.118 174.973 174.900 -0.075 0.000 0.977 198 G CA 0.407 45.488 45.100 -0.032 0.000 0.641 198 G HN 0.558 nan 8.290 nan 0.000 0.533 199 I N 0.209 120.713 120.570 -0.110 0.000 2.509 199 I HA 0.587 4.757 4.170 -0.000 0.000 0.293 199 I C -0.253 175.611 176.117 -0.422 0.000 1.020 199 I CA -1.190 59.930 61.300 -0.300 0.000 1.088 199 I CB 1.905 39.658 38.000 -0.411 0.000 1.267 199 I HN 0.045 nan 8.210 nan 0.000 0.430 200 L N 7.308 128.259 121.223 -0.454 0.000 2.282 200 L HA 0.467 4.807 4.340 -0.000 0.000 0.288 200 L C -1.466 175.059 176.870 -0.575 0.000 1.033 200 L CA 0.032 54.652 54.840 -0.366 0.000 0.807 200 L CB 0.486 42.448 42.059 -0.162 0.000 1.209 200 L HN 0.304 nan 8.230 nan 0.000 0.423 201 Y N 2.562 122.625 120.300 -0.395 0.000 2.341 201 Y HA 0.455 5.005 4.550 -0.000 0.000 0.338 201 Y C 0.594 176.260 175.900 -0.390 0.000 0.965 201 Y CA -0.802 57.015 58.100 -0.472 0.000 1.108 201 Y CB 1.744 39.708 38.460 -0.827 0.000 1.180 201 Y HN 0.502 nan 8.280 nan 0.000 0.458 202 T N 5.649 120.163 114.554 -0.066 0.000 2.901 202 T HA 0.471 4.821 4.350 -0.000 0.000 0.301 202 T C -0.035 174.669 174.700 0.005 0.000 1.012 202 T CA -0.151 61.936 62.100 -0.023 0.000 1.135 202 T CB -0.188 68.678 68.868 -0.004 0.000 0.936 202 T HN 0.538 nan 8.240 nan 0.000 0.539 203 I N -0.346 120.254 120.570 0.051 0.000 2.785 203 I HA 0.808 4.978 4.170 -0.000 0.000 0.302 203 I C -0.247 175.924 176.117 0.089 0.000 1.069 203 I CA -1.084 60.281 61.300 0.108 0.000 1.045 203 I CB 2.471 40.598 38.000 0.211 0.000 1.236 203 I HN 0.562 nan 8.210 nan 0.000 0.429 204 S N 6.074 121.825 115.700 0.085 0.000 2.659 204 S HA 0.666 5.136 4.470 -0.000 0.000 0.312 204 S C -0.797 173.842 174.600 0.066 0.000 1.114 204 S CA -0.676 57.564 58.200 0.066 0.000 1.063 204 S CB 1.127 64.356 63.200 0.048 0.000 0.996 204 S HN 0.557 nan 8.310 nan 0.000 0.478 205 L N 0.000 121.260 121.223 0.061 0.000 2.949 205 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 205 L CA 0.000 54.871 54.840 0.052 0.000 0.813 205 L CB 0.000 42.089 42.059 0.050 0.000 0.961 205 L HN 0.000 nan 8.230 nan 0.000 0.502