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_A 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 0.000 174.593 174.600 -0.012 0.000 1.055 2 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 2 S CB 0.000 63.183 63.200 -0.029 0.000 0.593 3 N N 1.789 120.491 118.700 0.004 0.000 2.416 3 N HA 0.367 5.107 4.740 0.000 0.000 0.271 3 N C 1.244 176.794 175.510 0.066 0.000 1.245 3 N CA 0.567 53.633 53.050 0.027 0.000 0.940 3 N CB 0.801 39.303 38.487 0.025 0.000 1.175 3 N HN 0.386 nan 8.380 nan 0.000 0.483 4 A N 4.835 127.671 122.820 0.026 0.000 1.978 4 A HA -0.229 4.091 4.320 0.000 0.000 0.220 4 A C 2.143 179.787 177.584 0.102 0.000 1.170 4 A CA 1.127 53.176 52.037 0.020 0.000 0.636 4 A CB -0.466 18.503 19.000 -0.052 0.000 0.810 4 A HN 0.868 nan 8.150 nan 0.000 0.448 5 M N -1.494 118.181 119.600 0.125 0.000 2.067 5 M HA -0.212 4.268 4.480 0.000 0.000 0.260 5 M C 2.206 178.634 176.300 0.212 0.000 1.069 5 M CA 2.567 57.988 55.300 0.201 0.000 1.117 5 M CB -0.464 32.227 32.600 0.152 0.000 1.334 5 M HN 0.700 nan 8.290 nan 0.000 0.407 6 H N 0.376 119.492 119.070 0.075 0.000 2.319 6 H HA -0.160 4.396 4.556 0.000 0.000 0.299 6 H C 1.831 177.190 175.328 0.052 0.000 1.092 6 H CA 2.422 58.496 56.048 0.044 0.000 1.302 6 H CB 0.040 29.811 29.762 0.016 0.000 1.373 6 H HN 0.392 nan 8.280 nan 0.000 0.497 7 E N -0.407 119.871 120.200 0.130 0.000 2.153 7 E HA -0.189 4.161 4.350 0.000 0.000 0.194 7 E C 1.994 178.650 176.600 0.093 0.000 0.988 7 E CA 0.753 57.192 56.400 0.065 0.000 0.811 7 E CB -0.596 29.142 29.700 0.064 0.000 0.746 7 E HN 0.632 nan 8.360 nan 0.000 0.466 8 W N 1.831 123.087 121.300 -0.073 0.000 2.355 8 W HA -0.051 4.609 4.660 0.000 0.000 0.309 8 W C 2.340 178.813 176.519 -0.076 0.000 1.206 8 W CA 1.977 59.283 57.345 -0.064 0.000 1.284 8 W CB -0.960 28.475 29.460 -0.042 0.000 1.145 8 W HN 0.084 nan 8.180 nan 0.000 0.502 9 G N 0.863 109.588 108.800 -0.126 0.000 2.469 9 G HA2 -0.299 3.661 3.960 0.000 0.000 0.219 9 G HA3 -0.299 3.661 3.960 0.000 0.000 0.219 9 G C 1.660 176.418 174.900 -0.237 0.000 1.150 9 G CA 1.456 46.387 45.100 -0.282 0.000 0.763 9 G HN 0.335 nan 8.290 nan 0.000 0.561 10 L N 0.517 121.615 121.223 -0.209 0.000 2.056 10 L HA -0.060 4.280 4.340 0.000 0.000 0.207 10 L C 3.218 180.044 176.870 -0.074 0.000 1.078 10 L CA 1.147 55.892 54.840 -0.158 0.000 0.749 10 L CB -0.449 41.520 42.059 -0.150 0.000 0.901 10 L HN 0.185 nan 8.230 nan 0.000 0.433 11 S N -0.437 115.248 115.700 -0.024 0.000 2.359 11 S HA -0.173 4.297 4.470 0.000 0.000 0.224 11 S C 1.869 176.539 174.600 0.116 0.000 1.035 11 S CA 1.181 59.418 58.200 0.061 0.000 1.018 11 S CB -0.191 63.068 63.200 0.099 0.000 0.876 11 S HN 0.393 nan 8.310 nan 0.000 0.448 12 E N 0.888 121.057 120.200 -0.052 0.000 2.153 12 E HA -0.098 4.252 4.350 0.000 0.000 0.194 12 E C 2.044 178.552 176.600 -0.153 0.000 0.988 12 E CA 0.709 57.018 56.400 -0.152 0.000 0.811 12 E CB -0.176 29.305 29.700 -0.366 0.000 0.746 12 E HN 0.456 nan 8.360 nan 0.000 0.466 13 E N 0.549 120.668 120.200 -0.135 0.000 2.152 13 E HA -0.060 4.290 4.350 0.000 0.000 0.192 13 E C 2.364 178.908 176.600 -0.094 0.000 0.983 13 E CA 0.260 56.589 56.400 -0.119 0.000 0.818 13 E CB -0.136 29.497 29.700 -0.112 0.000 0.758 13 E HN 0.297 nan 8.360 nan 0.000 0.467 14 L N 0.653 121.847 121.223 -0.049 0.000 2.083 14 L HA -0.167 4.173 4.340 0.000 0.000 0.209 14 L C 2.632 179.421 176.870 -0.134 0.000 1.083 14 L CA 1.172 55.999 54.840 -0.022 0.000 0.752 14 L CB -0.344 41.769 42.059 0.090 0.000 0.899 14 L HN 0.065 nan 8.230 nan 0.000 0.433 15 K N 0.895 121.125 120.400 -0.283 0.000 2.026 15 K HA -0.186 4.134 4.320 0.000 0.000 0.208 15 K C 2.073 178.473 176.600 -0.333 0.000 1.048 15 K CA 1.435 57.359 56.287 -0.606 0.000 0.929 15 K CB -0.100 31.962 32.500 -0.730 0.000 0.713 15 K HN 0.161 nan 8.250 nan 0.000 0.439 16 I N 1.054 121.490 120.570 -0.224 0.000 2.163 16 I HA -0.345 3.825 4.170 0.000 0.000 0.243 16 I C 2.507 178.546 176.117 -0.130 0.000 1.085 16 I CA 1.525 62.730 61.300 -0.159 0.000 1.347 16 I CB -0.274 37.647 38.000 -0.131 0.000 1.044 16 I HN 0.339 nan 8.210 nan 0.000 0.408 17 Q N -0.084 119.646 119.800 -0.116 0.000 2.096 17 Q HA -0.196 4.144 4.340 0.000 0.000 0.204 17 Q C 2.201 178.147 176.000 -0.091 0.000 0.982 17 Q CA 2.231 57.982 55.803 -0.087 0.000 0.850 17 Q CB -0.277 28.421 28.738 -0.066 0.000 0.901 17 Q HN 0.523 nan 8.270 nan 0.000 0.422 18 T N 1.036 115.516 114.554 -0.123 0.000 2.708 18 T HA -0.146 4.204 4.350 0.000 0.000 0.266 18 T C 1.605 176.242 174.700 -0.105 0.000 1.037 18 T CA 1.280 63.310 62.100 -0.116 0.000 1.146 18 T CB -0.109 68.656 68.868 -0.172 0.000 0.865 18 T HN 0.232 nan 8.240 nan 0.000 0.435 19 K N 0.940 121.263 120.400 -0.129 0.000 2.057 19 K HA -0.109 4.211 4.320 0.000 0.000 0.207 19 K C 2.651 179.208 176.600 -0.073 0.000 1.049 19 K CA 1.254 57.481 56.287 -0.100 0.000 0.931 19 K CB -0.154 32.279 32.500 -0.111 0.000 0.714 19 K HN 0.437 nan 8.250 nan 0.000 0.440 20 Q N 0.023 119.779 119.800 -0.072 0.000 2.124 20 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 20 Q C 2.100 178.073 176.000 -0.046 0.000 0.977 20 Q CA 1.331 57.101 55.803 -0.055 0.000 0.850 20 Q CB -0.098 28.608 28.738 -0.053 0.000 0.901 20 Q HN 0.201 nan 8.270 nan 0.000 0.429 21 M N 0.470 120.041 119.600 -0.049 0.000 2.175 21 M HA -0.086 4.394 4.480 0.000 0.000 0.264 21 M C 1.692 177.969 176.300 -0.039 0.000 1.063 21 M CA 1.415 56.689 55.300 -0.044 0.000 1.119 21 M CB -0.015 32.555 32.600 -0.050 0.000 1.377 21 M HN 0.145 nan 8.290 nan 0.000 0.415 22 I N -0.399 120.147 120.570 -0.040 0.000 2.226 22 I HA -0.307 3.863 4.170 0.000 0.000 0.245 22 I C 2.021 178.120 176.117 -0.029 0.000 1.100 22 I CA 1.449 62.729 61.300 -0.032 0.000 1.374 22 I CB -0.581 37.400 38.000 -0.032 0.000 1.057 22 I HN 0.360 nan 8.210 nan 0.000 0.413 23 E N 0.908 121.088 120.200 -0.032 0.000 2.077 23 E HA -0.204 4.146 4.350 0.000 0.000 0.193 23 E C 2.297 178.884 176.600 -0.023 0.000 0.989 23 E CA 1.233 57.616 56.400 -0.027 0.000 0.800 23 E CB -0.090 29.592 29.700 -0.030 0.000 0.746 23 E HN 0.498 nan 8.360 nan 0.000 0.452 24 I N 1.161 121.717 120.570 -0.023 0.000 2.226 24 I HA -0.290 3.880 4.170 0.000 0.000 0.245 24 I C 2.560 178.668 176.117 -0.015 0.000 1.100 24 I CA 1.031 62.321 61.300 -0.016 0.000 1.374 24 I CB -0.312 37.680 38.000 -0.014 0.000 1.057 24 I HN 0.093 nan 8.210 nan 0.000 0.413 25 A N 0.323 123.131 122.820 -0.021 0.000 1.902 25 A HA -0.222 4.098 4.320 0.000 0.000 0.217 25 A C 2.212 179.782 177.584 -0.023 0.000 1.181 25 A CA 1.636 53.660 52.037 -0.023 0.000 0.623 25 A CB -0.586 18.397 19.000 -0.029 0.000 0.818 25 A HN 0.423 nan 8.150 nan 0.000 0.443 26 E N -0.472 119.716 120.200 -0.021 0.000 2.085 26 E HA -0.241 4.109 4.350 0.000 0.000 0.194 26 E C 2.111 178.701 176.600 -0.016 0.000 0.994 26 E CA 1.569 57.958 56.400 -0.018 0.000 0.801 26 E CB -0.134 29.555 29.700 -0.017 0.000 0.743 26 E HN 0.692 nan 8.360 nan 0.000 0.453 27 K N 1.088 121.479 120.400 -0.015 0.000 2.026 27 K HA -0.242 4.078 4.320 0.000 0.000 0.208 27 K C 2.129 178.723 176.600 -0.010 0.000 1.048 27 K CA 1.639 57.919 56.287 -0.012 0.000 0.929 27 K CB 0.016 32.510 32.500 -0.011 0.000 0.713 27 K HN -0.120 nan 8.250 nan 0.000 0.439 28 E N 0.880 121.074 120.200 -0.010 0.000 2.085 28 E HA -0.156 4.195 4.350 0.000 0.000 0.194 28 E C 1.920 178.512 176.600 -0.014 0.000 0.994 28 E CA 1.327 57.722 56.400 -0.009 0.000 0.801 28 E CB -0.195 29.500 29.700 -0.007 0.000 0.743 28 E HN 0.379 nan 8.360 nan 0.000 0.453 29 L N 0.239 121.450 121.223 -0.019 0.000 2.046 29 L HA -0.195 4.145 4.340 0.000 0.000 0.208 29 L C 2.603 179.464 176.870 -0.015 0.000 1.077 29 L CA 1.514 56.341 54.840 -0.021 0.000 0.747 29 L CB -0.644 41.399 42.059 -0.025 0.000 0.896 29 L HN 0.243 nan 8.230 nan 0.000 0.432 30 S N -0.088 115.605 115.700 -0.012 0.000 2.383 30 S HA -0.156 4.314 4.470 0.000 0.000 0.227 30 S C 1.997 176.592 174.600 -0.008 0.000 1.026 30 S CA 0.744 58.938 58.200 -0.010 0.000 0.981 30 S CB -0.437 62.758 63.200 -0.009 0.000 0.818 30 S HN 0.197 nan 8.310 nan 0.000 0.472 31 I N 2.063 122.629 120.570 -0.007 0.000 2.127 31 I HA -0.160 4.010 4.170 0.000 0.000 0.241 31 I C 2.649 178.764 176.117 -0.005 0.000 1.075 31 I CA 1.801 63.098 61.300 -0.005 0.000 1.334 31 I CB -1.339 36.659 38.000 -0.004 0.000 1.040 31 I HN 0.458 nan 8.210 nan 0.000 0.405 32 M N 0.152 119.748 119.600 -0.006 0.000 2.108 32 M HA -0.261 4.219 4.480 0.000 0.000 0.261 32 M C 2.510 178.806 176.300 -0.005 0.000 1.066 32 M CA 1.746 57.043 55.300 -0.006 0.000 1.107 32 M CB -0.188 32.406 32.600 -0.010 0.000 1.356 32 M HN 0.068 nan 8.290 nan 0.000 0.406 33 R N -0.094 120.402 120.500 -0.007 0.000 2.096 33 R HA -0.144 4.196 4.340 0.000 0.000 0.235 33 R C 1.459 177.757 176.300 -0.004 0.000 1.127 33 R CA 2.216 58.313 56.100 -0.006 0.000 0.968 33 R CB -0.214 30.082 30.300 -0.007 0.000 0.861 33 R HN 0.539 nan 8.270 nan 0.000 0.440 34 N N -0.330 118.368 118.700 -0.004 0.000 2.250 34 N HA -0.040 4.700 4.740 0.000 0.000 0.181 34 N C 1.556 177.065 175.510 -0.002 0.000 1.017 34 N CA 0.943 53.991 53.050 -0.003 0.000 0.866 34 N CB 0.006 38.491 38.487 -0.003 0.000 0.985 34 N HN 0.219 nan 8.380 nan 0.000 0.429 35 A N 0.925 123.744 122.820 -0.002 0.000 2.015 35 A HA -0.056 4.264 4.320 0.000 0.000 0.219 35 A C 2.072 179.656 177.584 0.000 0.000 1.163 35 A CA 0.685 52.722 52.037 -0.000 0.000 0.646 35 A CB -0.616 18.384 19.000 0.000 0.000 0.806 35 A HN 0.368 nan 8.150 nan 0.000 0.448 36 I N -0.432 120.138 120.570 0.000 0.000 2.454 36 I HA -0.219 3.951 4.170 0.000 0.000 0.254 36 I C 1.109 177.227 176.117 0.001 0.000 1.156 36 I CA 1.517 62.817 61.300 0.001 0.000 1.433 36 I CB -0.122 37.879 38.000 0.001 0.000 1.082 36 I HN 0.219 nan 8.210 nan 0.000 0.432 37 D N 1.225 121.625 120.400 0.000 0.000 2.310 37 D HA -0.059 4.581 4.640 0.000 0.000 0.212 37 D C 0.479 176.779 176.300 0.001 0.000 0.965 37 D CA 0.844 54.844 54.000 0.000 0.000 0.879 37 D CB 0.029 40.828 40.800 -0.000 0.000 0.921 37 D HN 0.370 nan 8.370 nan 0.000 0.510 38 K N 1.408 121.808 120.400 0.001 0.000 2.262 38 K HA 0.132 4.452 4.320 0.000 0.000 0.282 38 K C 0.751 177.352 176.600 0.001 0.000 1.066 38 K CA -0.224 56.064 56.287 0.001 0.000 0.901 38 K CB 1.533 34.033 32.500 0.001 0.000 1.089 38 K HN -0.142 nan 8.250 nan 0.000 0.476 39 E N 1.767 121.968 120.200 0.001 0.000 2.511 39 E HA -0.113 4.237 4.350 0.000 0.000 0.196 39 E C 0.528 177.130 176.600 0.002 0.000 1.066 39 E CA 0.688 57.089 56.400 0.002 0.000 0.871 39 E CB 0.186 29.886 29.700 0.001 0.000 0.863 39 E HN 0.606 nan 8.360 nan 0.000 0.520 40 D N 0.350 120.751 120.400 0.001 0.000 2.336 40 D HA -0.016 4.624 4.640 0.000 0.000 0.228 40 D C 0.085 176.386 176.300 0.002 0.000 1.120 40 D CA 0.135 54.136 54.000 0.002 0.000 0.839 40 D CB 0.147 40.947 40.800 0.001 0.000 0.932 40 D HN -0.013 nan 8.370 nan 0.000 0.509 41 E N -0.253 119.949 120.200 0.002 0.000 2.288 41 E HA 0.362 4.712 4.350 0.000 0.000 0.268 41 E C -1.174 175.428 176.600 0.004 0.000 0.885 41 E CA -0.843 55.558 56.400 0.003 0.000 0.767 41 E CB 2.449 32.151 29.700 0.002 0.000 1.220 41 E HN 0.046 nan 8.360 nan 0.000 0.427 42 C N 4.328 123.631 119.300 0.005 0.000 2.407 42 C HA 0.375 4.835 4.460 0.000 0.000 0.328 42 C C 1.501 176.496 174.990 0.008 0.000 1.137 42 C CA -0.544 58.477 59.018 0.006 0.000 1.390 42 C CB -1.374 26.370 27.740 0.007 0.000 1.989 42 C HN 0.925 nan 8.230 nan 0.000 0.432 43 I N 3.152 123.727 120.570 0.008 0.000 3.176 43 I HA 0.007 4.177 4.170 0.000 0.000 0.275 43 I C 1.461 177.586 176.117 0.014 0.000 1.298 43 I CA 1.130 62.435 61.300 0.008 0.000 1.445 43 I CB -0.200 37.803 38.000 0.005 0.000 1.075 43 I HN 0.642 nan 8.210 nan 0.000 0.482 44 L N 1.461 122.695 121.223 0.017 0.000 2.187 44 L HA -0.197 4.143 4.340 0.000 0.000 0.213 44 L C 2.864 179.751 176.870 0.027 0.000 1.100 44 L CA 1.411 56.266 54.840 0.025 0.000 0.765 44 L CB -0.737 41.335 42.059 0.022 0.000 0.904 44 L HN 0.717 nan 8.230 nan 0.000 0.437 45 C N -1.614 117.698 119.300 0.020 0.000 2.449 45 C HA -0.005 4.455 4.460 0.000 0.000 0.283 45 C C 2.166 177.170 174.990 0.023 0.000 1.453 45 C CA -0.159 58.870 59.018 0.019 0.000 1.779 45 C CB -0.670 27.078 27.740 0.013 0.000 1.779 45 C HN 0.304 nan 8.230 nan 0.000 0.546 46 K N 0.229 120.644 120.400 0.025 0.000 2.358 46 K HA 0.240 4.560 4.320 0.000 0.000 0.197 46 K C 1.800 178.422 176.600 0.037 0.000 1.025 46 K CA 0.141 56.442 56.287 0.024 0.000 1.104 46 K CB -0.147 32.361 32.500 0.012 0.000 0.855 46 K HN 0.470 nan 8.250 nan 0.000 0.531 47 M N 0.838 120.473 119.600 0.059 0.000 2.132 47 M HA -0.120 4.360 4.480 0.000 0.000 0.263 47 M C 2.071 178.500 176.300 0.213 0.000 1.065 47 M CA 1.465 56.830 55.300 0.107 0.000 1.122 47 M CB -0.667 32.023 32.600 0.151 0.000 1.365 47 M HN 0.269 nan 8.290 nan 0.000 0.411 48 E N 0.737 121.035 120.200 0.164 0.000 2.038 48 E HA -0.256 4.094 4.350 0.000 0.000 0.195 48 E C 1.346 178.037 176.600 0.152 0.000 1.000 48 E CA 1.827 58.318 56.400 0.152 0.000 0.803 48 E CB 0.005 29.745 29.700 0.066 0.000 0.750 48 E HN 0.375 nan 8.360 nan 0.000 0.448 49 D N 0.666 121.125 120.400 0.098 0.000 2.106 49 D HA -0.197 4.443 4.640 0.000 0.000 0.191 49 D C 2.033 178.398 176.300 0.108 0.000 0.997 49 D CA 1.242 55.301 54.000 0.098 0.000 0.834 49 D CB -0.476 40.358 40.800 0.057 0.000 0.956 49 D HN 0.278 nan 8.370 nan 0.000 0.448 50 I N 0.805 121.399 120.570 0.041 0.000 2.286 50 I HA -0.243 3.927 4.170 0.000 0.000 0.248 50 I C 2.110 178.199 176.117 -0.046 0.000 1.115 50 I CA 1.570 62.851 61.300 -0.032 0.000 1.392 50 I CB -0.274 37.665 38.000 -0.102 0.000 1.065 50 I HN 0.067 nan 8.210 nan 0.000 0.418 51 H N -0.879 118.225 119.070 0.057 0.000 2.319 51 H HA -0.246 4.310 4.556 0.000 0.000 0.299 51 H C 2.207 177.584 175.328 0.083 0.000 1.092 51 H CA 2.174 58.257 56.048 0.058 0.000 1.302 51 H CB -0.674 29.121 29.762 0.055 0.000 1.373 51 H HN 0.523 nan 8.280 nan 0.000 0.497 52 H N 0.522 119.667 119.070 0.125 0.000 2.352 52 H HA -0.094 4.462 4.556 0.000 0.000 0.299 52 H C 2.441 177.796 175.328 0.046 0.000 1.097 52 H CA 1.796 57.887 56.048 0.072 0.000 1.311 52 H CB -0.204 29.590 29.762 0.053 0.000 1.377 52 H HN 0.177 nan 8.280 nan 0.000 0.504 53 M N -0.941 118.657 119.600 -0.004 0.000 2.108 53 M HA -0.142 4.338 4.480 0.000 0.000 0.261 53 M C 2.153 178.407 176.300 -0.077 0.000 1.066 53 M CA 1.329 56.586 55.300 -0.072 0.000 1.107 53 M CB -0.166 32.425 32.600 -0.014 0.000 1.356 53 M HN 0.263 nan 8.290 nan 0.000 0.406 54 L N 0.039 121.241 121.223 -0.035 0.000 2.093 54 L HA -0.067 4.273 4.340 0.000 0.000 0.208 54 L C 2.621 179.483 176.870 -0.014 0.000 1.085 54 L CA 1.651 56.480 54.840 -0.018 0.000 0.755 54 L CB -0.701 41.358 42.059 -0.001 0.000 0.904 54 L HN 0.220 nan 8.230 nan 0.000 0.435 55 A N -0.595 122.214 122.820 -0.019 0.000 1.902 55 A HA -0.214 4.106 4.320 0.000 0.000 0.217 55 A C 2.075 179.615 177.584 -0.074 0.000 1.181 55 A CA 1.861 53.883 52.037 -0.023 0.000 0.623 55 A CB -0.625 18.376 19.000 0.003 0.000 0.818 55 A HN 0.509 nan 8.150 nan 0.000 0.443 56 N N 0.200 118.798 118.700 -0.169 0.000 2.120 56 N HA -0.113 4.627 4.740 0.000 0.000 0.188 56 N C 1.692 177.161 175.510 -0.068 0.000 1.024 56 N CA 1.519 54.478 53.050 -0.151 0.000 0.852 56 N CB -0.677 37.675 38.487 -0.224 0.000 1.003 56 N HN 0.249 nan 8.380 nan 0.000 0.424 57 V N 1.382 121.264 119.914 -0.052 0.000 2.287 57 V HA -0.271 3.849 4.120 0.000 0.000 0.248 57 V C 2.553 178.654 176.094 0.013 0.000 1.053 57 V CA 1.843 64.131 62.300 -0.020 0.000 1.027 57 V CB -0.624 31.192 31.823 -0.013 0.000 0.646 57 V HN 0.347 nan 8.190 nan 0.000 0.447 58 Q N -0.282 119.531 119.800 0.021 0.000 2.084 58 Q HA -0.199 4.141 4.340 0.000 0.000 0.202 58 Q C 2.188 178.226 176.000 0.063 0.000 0.978 58 Q CA 2.495 58.330 55.803 0.052 0.000 0.844 58 Q CB -0.313 28.454 28.738 0.048 0.000 0.898 58 Q HN 0.651 nan 8.270 nan 0.000 0.426 59 T N 0.745 115.320 114.554 0.036 0.000 2.737 59 T HA -0.105 4.245 4.350 0.000 0.000 0.265 59 T C 1.506 176.234 174.700 0.046 0.000 1.038 59 T CA 1.046 63.170 62.100 0.040 0.000 1.144 59 T CB -0.151 68.727 68.868 0.015 0.000 0.866 59 T HN 0.126 nan 8.240 nan 0.000 0.434 60 L N 1.252 122.490 121.223 0.025 0.000 2.017 60 L HA 0.094 4.434 4.340 0.000 0.000 0.208 60 L C 2.827 179.728 176.870 0.051 0.000 1.073 60 L CA 1.552 56.403 54.840 0.018 0.000 0.745 60 L CB -1.542 40.507 42.059 -0.016 0.000 0.894 60 L HN 0.241 nan 8.230 nan 0.000 0.432 61 A N -0.762 122.103 122.820 0.075 0.000 1.902 61 A HA -0.144 4.176 4.320 0.000 0.000 0.217 61 A C 2.489 180.232 177.584 0.264 0.000 1.181 61 A CA 1.845 53.971 52.037 0.149 0.000 0.623 61 A CB -0.849 18.274 19.000 0.205 0.000 0.818 61 A HN 0.396 nan 8.150 nan 0.000 0.443 62 A N -0.893 122.065 122.820 0.230 0.000 1.877 62 A HA -0.091 4.229 4.320 0.000 0.000 0.216 62 A C 2.310 179.996 177.584 0.169 0.000 1.186 62 A CA 2.324 54.516 52.037 0.257 0.000 0.620 62 A CB -1.358 17.760 19.000 0.196 0.000 0.822 62 A HN 0.439 nan 8.150 nan 0.000 0.443 63 T N -1.314 113.300 114.554 0.100 0.000 2.720 63 T HA -0.206 4.144 4.350 0.000 0.000 0.268 63 T C 1.787 176.482 174.700 -0.008 0.000 1.037 63 T CA 1.744 63.870 62.100 0.043 0.000 1.144 63 T CB -0.484 68.405 68.868 0.034 0.000 0.864 63 T HN 0.594 nan 8.240 nan 0.000 0.444 64 Y N 1.044 121.266 120.300 -0.130 0.000 2.097 64 Y HA -0.231 4.319 4.550 0.000 0.000 0.282 64 Y C 2.090 177.772 175.900 -0.363 0.000 1.152 64 Y CA 1.065 58.998 58.100 -0.278 0.000 1.136 64 Y CB -0.727 37.482 38.460 -0.420 0.000 0.975 64 Y HN 0.213 nan 8.280 nan 0.000 0.498 65 Y N -0.298 119.769 120.300 -0.388 0.000 2.242 65 Y HA -0.230 4.320 4.550 0.000 0.000 0.291 65 Y C 2.493 178.044 175.900 -0.583 0.000 1.137 65 Y CA 1.169 58.857 58.100 -0.687 0.000 1.181 65 Y CB -0.580 37.700 38.460 -0.301 0.000 0.989 65 Y HN 0.148 nan 8.280 nan 0.000 0.527 66 I N -0.021 120.455 120.570 -0.156 0.000 2.163 66 I HA -0.306 3.864 4.170 0.000 0.000 0.243 66 I C 2.433 178.452 176.117 -0.163 0.000 1.085 66 I CA 1.591 62.807 61.300 -0.140 0.000 1.347 66 I CB -1.353 36.619 38.000 -0.048 0.000 1.044 66 I HN 0.263 nan 8.210 nan 0.000 0.408 67 Q N 1.349 121.025 119.800 -0.208 0.000 2.050 67 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 67 Q C 2.222 178.076 176.000 -0.243 0.000 0.980 67 Q CA 2.595 58.282 55.803 -0.192 0.000 0.840 67 Q CB -0.401 28.236 28.738 -0.169 0.000 0.898 67 Q HN 0.440 nan 8.270 nan 0.000 0.424 68 A N -0.839 121.693 122.820 -0.480 0.000 1.898 68 A HA -0.126 4.194 4.320 0.000 0.000 0.216 68 A C 1.749 179.232 177.584 -0.169 0.000 1.181 68 A CA 1.437 53.207 52.037 -0.446 0.000 0.620 68 A CB -0.812 17.654 19.000 -0.890 0.000 0.819 68 A HN 0.537 nan 8.150 nan 0.000 0.442 69 Y N -0.512 119.708 120.300 -0.135 0.000 2.420 69 Y HA 0.161 4.711 4.550 0.000 0.000 0.292 69 Y C 1.927 177.851 175.900 0.040 0.000 1.119 69 Y CA 0.396 58.464 58.100 -0.055 0.000 1.229 69 Y CB -0.255 38.106 38.460 -0.164 0.000 1.026 69 Y HN 0.166 nan 8.280 nan 0.000 0.554 70 L N -1.215 120.085 121.223 0.129 0.000 2.537 70 L HA 0.025 4.365 4.340 0.000 0.000 0.224 70 L C 2.319 179.232 176.870 0.072 0.000 1.065 70 L CA 0.831 55.752 54.840 0.136 0.000 0.860 70 L CB -0.441 41.644 42.059 0.043 0.000 1.086 70 L HN 0.117 nan 8.230 nan 0.000 0.482 71 S N 0.774 116.464 115.700 -0.017 0.000 2.400 71 S HA -0.069 4.401 4.470 0.000 0.000 0.232 71 S C -0.544 173.975 174.600 -0.136 0.000 1.025 71 S CA 0.862 59.026 58.200 -0.060 0.000 0.993 71 S CB -1.621 61.545 63.200 -0.057 0.000 0.808 71 S HN 0.234 nan 8.310 nan 0.000 0.478 72 P HA 0.076 nan 4.420 nan 0.000 0.233 72 P C 0.117 177.015 177.300 -0.669 0.000 1.167 72 P CA 0.833 63.591 63.100 -0.570 0.000 0.770 72 P CB -0.172 30.973 31.700 -0.924 0.000 0.837 73 Y N -2.682 117.612 120.300 -0.009 0.000 2.430 73 Y HA 0.331 4.881 4.550 0.000 0.000 0.254 73 Y C 0.978 176.877 175.900 -0.002 0.000 1.088 73 Y CA -0.027 58.070 58.100 -0.005 0.000 1.267 73 Y CB 0.375 38.830 38.460 -0.007 0.000 1.204 73 Y HN -0.195 nan 8.280 nan 0.000 0.515 74 T N -0.593 114.017 114.554 0.093 0.000 2.894 74 T HA 0.335 4.685 4.350 0.000 0.000 0.309 74 T C -0.336 174.361 174.700 -0.006 0.000 1.208 74 T CA -0.438 61.692 62.100 0.050 0.000 1.016 74 T CB 1.603 70.505 68.868 0.057 0.000 1.192 74 T HN 0.196 nan 8.240 nan 0.000 0.491 75 E N 1.296 121.478 120.200 -0.031 0.000 2.501 75 E HA 0.226 4.576 4.350 0.000 0.000 0.201 75 E C 0.548 177.059 176.600 -0.147 0.000 1.016 75 E CA -0.137 56.217 56.400 -0.076 0.000 0.920 75 E CB 0.548 30.205 29.700 -0.073 0.000 1.023 75 E HN 0.376 nan 8.360 nan 0.000 0.474 76 S N 0.190 115.819 115.700 -0.118 0.000 2.574 76 S HA -0.013 4.457 4.470 0.000 0.000 0.242 76 S C 1.677 176.226 174.600 -0.085 0.000 0.982 76 S CA -0.041 58.053 58.200 -0.177 0.000 0.977 76 S CB 0.335 63.491 63.200 -0.073 0.000 0.814 76 S HN 0.297 nan 8.310 nan 0.000 0.464 77 S N 1.865 117.526 115.700 -0.066 0.000 2.423 77 S HA -0.127 4.343 4.470 0.000 0.000 0.231 77 S C 2.038 176.642 174.600 0.006 0.000 1.014 77 S CA 1.246 59.436 58.200 -0.016 0.000 0.965 77 S CB -0.521 62.666 63.200 -0.022 0.000 0.785 77 S HN 0.572 nan 8.310 nan 0.000 0.495 78 S N 1.223 116.909 115.700 -0.024 0.000 2.387 78 S HA 0.019 4.489 4.470 0.000 0.000 0.226 78 S C 1.604 176.324 174.600 0.199 0.000 1.026 78 S CA 0.580 58.809 58.200 0.048 0.000 0.972 78 S CB -0.885 62.327 63.200 0.020 0.000 0.814 78 S HN 0.393 nan 8.310 nan 0.000 0.477 79 F N 2.145 122.082 119.950 -0.022 0.000 2.134 79 F HA 0.172 4.699 4.527 0.000 0.000 0.299 79 F C 2.274 178.058 175.800 -0.027 0.000 1.097 79 F CA -0.354 57.628 58.000 -0.030 0.000 1.264 79 F CB -1.076 37.899 39.000 -0.042 0.000 1.001 79 F HN 0.204 nan 8.300 nan 0.000 0.479 80 I N -0.627 120.059 120.570 0.194 0.000 2.179 80 I HA -0.314 3.856 4.170 0.000 0.000 0.242 80 I C 2.253 178.410 176.117 0.066 0.000 1.088 80 I CA 1.692 63.057 61.300 0.109 0.000 1.357 80 I CB -0.948 37.101 38.000 0.082 0.000 1.051 80 I HN 0.073 nan 8.210 nan 0.000 0.409 81 T N 0.095 114.682 114.554 0.056 0.000 2.684 81 T HA -0.182 4.168 4.350 0.000 0.000 0.267 81 T C 1.919 176.605 174.700 -0.024 0.000 1.036 81 T CA 2.119 64.234 62.100 0.026 0.000 1.148 81 T CB -0.423 68.462 68.868 0.029 0.000 0.863 81 T HN 0.377 nan 8.240 nan 0.000 0.436 82 T N 2.049 116.579 114.554 -0.040 0.000 2.684 82 T HA -0.095 4.255 4.350 0.000 0.000 0.267 82 T C 2.386 176.896 174.700 -0.317 0.000 1.036 82 T CA 1.314 63.291 62.100 -0.206 0.000 1.148 82 T CB -0.643 68.133 68.868 -0.154 0.000 0.863 82 T HN 0.448 nan 8.240 nan 0.000 0.436 83 A N 1.584 124.338 122.820 -0.110 0.000 1.883 83 A HA -0.074 4.246 4.320 0.000 0.000 0.217 83 A C 2.269 179.863 177.584 0.018 0.000 1.186 83 A CA 1.221 53.254 52.037 -0.007 0.000 0.624 83 A CB -0.725 18.321 19.000 0.076 0.000 0.822 83 A HN 0.394 nan 8.150 nan 0.000 0.444 84 I N -0.001 120.572 120.570 0.004 0.000 2.208 84 I HA -0.279 3.891 4.170 0.000 0.000 0.245 84 I C 2.621 178.743 176.117 0.008 0.000 1.097 84 I CA 1.703 63.009 61.300 0.009 0.000 1.363 84 I CB -1.590 36.420 38.000 0.018 0.000 1.051 84 I HN 0.498 nan 8.210 nan 0.000 0.413 85 Q N -0.422 119.363 119.800 -0.026 0.000 2.061 85 Q HA -0.225 4.115 4.340 0.000 0.000 0.204 85 Q C 2.209 178.255 176.000 0.078 0.000 0.984 85 Q CA 1.714 57.515 55.803 -0.004 0.000 0.846 85 Q CB -0.263 28.443 28.738 -0.054 0.000 0.902 85 Q HN 0.653 nan 8.270 nan 0.000 0.421 86 H N -0.141 118.938 119.070 0.015 0.000 2.357 86 H HA -0.075 4.481 4.556 0.000 0.000 0.301 86 H C 2.170 177.477 175.328 -0.035 0.000 1.082 86 H CA 0.839 56.887 56.048 0.000 0.000 1.342 86 H CB 0.110 29.888 29.762 0.026 0.000 1.389 86 H HN 0.139 nan 8.280 nan 0.000 0.511 87 L N -0.249 121.048 121.223 0.123 0.000 2.046 87 L HA -0.200 4.140 4.340 0.000 0.000 0.208 87 L C 2.809 179.660 176.870 -0.032 0.000 1.077 87 L CA 1.011 55.875 54.840 0.041 0.000 0.747 87 L CB -0.406 41.699 42.059 0.076 0.000 0.896 87 L HN 0.215 nan 8.230 nan 0.000 0.432 88 S N -0.138 115.562 115.700 0.000 0.000 2.353 88 S HA -0.246 4.224 4.470 0.000 0.000 0.222 88 S C 2.187 176.772 174.600 -0.026 0.000 1.035 88 S CA 1.414 59.611 58.200 -0.005 0.000 1.025 88 S CB -0.206 63.004 63.200 0.017 0.000 0.902 88 S HN 0.432 nan 8.310 nan 0.000 0.440 89 A N 1.378 124.188 122.820 -0.015 0.000 1.940 89 A HA -0.088 4.232 4.320 0.000 0.000 0.219 89 A C 2.206 179.732 177.584 -0.095 0.000 1.176 89 A CA 1.631 53.650 52.037 -0.029 0.000 0.631 89 A CB -0.557 18.446 19.000 0.005 0.000 0.814 89 A HN 0.664 nan 8.150 nan 0.000 0.446 90 R N -1.086 119.292 120.500 -0.204 0.000 2.310 90 R HA 0.119 4.459 4.340 0.000 0.000 0.202 90 R C -0.164 175.937 176.300 -0.331 0.000 0.933 90 R CA 0.311 56.177 56.100 -0.390 0.000 1.054 90 R CB -0.029 29.750 30.300 -0.868 0.000 0.985 90 R HN 0.450 nan 8.270 nan 0.000 0.489 91 K N 0.826 121.127 120.400 -0.164 0.000 3.077 91 K HA -0.215 4.105 4.320 0.000 0.000 0.264 91 K C -1.172 175.464 176.600 0.059 0.000 1.008 91 K CA 0.699 56.962 56.287 -0.041 0.000 0.740 91 K CB -1.743 30.752 32.500 -0.009 0.000 1.273 91 K HN 0.575 nan 8.250 nan 0.000 0.477 92 H N -0.175 118.876 119.070 -0.032 0.000 2.594 92 H HA 0.233 4.789 4.556 0.000 0.000 0.304 92 H C 1.186 176.494 175.328 -0.033 0.000 1.068 92 H CA -0.525 55.501 56.048 -0.038 0.000 1.308 92 H CB 1.144 30.890 29.762 -0.028 0.000 1.409 92 H HN 0.367 nan 8.280 nan 0.000 0.460 93 G N 2.194 111.054 108.800 0.100 0.000 2.321 93 G HA2 0.343 4.303 3.960 0.000 0.000 0.237 93 G HA3 0.343 4.303 3.960 0.000 0.000 0.237 93 G C -0.470 174.356 174.900 -0.123 0.000 1.282 93 G CA 0.059 45.166 45.100 0.011 0.000 0.886 93 G HN 0.705 nan 8.290 nan 0.000 0.528 94 A N 1.365 123.971 122.820 -0.357 0.000 2.572 94 A HA 0.718 5.038 4.320 0.000 0.000 0.295 94 A C -1.396 175.800 177.584 -0.645 0.000 1.072 94 A CA -0.625 50.818 52.037 -0.991 0.000 0.691 94 A CB 2.116 20.511 19.000 -1.009 0.000 1.291 94 A HN 1.466 nan 8.150 nan 0.000 0.404 95 L N 2.188 123.013 121.223 -0.663 0.000 2.568 95 L HA 0.656 4.996 4.340 0.000 0.000 0.262 95 L C -1.759 175.109 176.870 -0.003 0.000 0.980 95 L CA 0.081 54.805 54.840 -0.193 0.000 0.882 95 L CB 0.945 42.975 42.059 -0.047 0.000 1.198 95 L HN 0.580 nan 8.230 nan 0.000 0.425 96 I N 5.631 126.195 120.570 -0.010 0.000 2.411 96 I HA 0.380 4.550 4.170 0.000 0.000 0.284 96 I C -0.487 175.667 176.117 0.061 0.000 1.012 96 I CA -0.951 60.402 61.300 0.087 0.000 1.119 96 I CB 1.904 39.957 38.000 0.088 0.000 1.261 96 I HN 0.172 nan 8.210 nan 0.000 0.448 97 V N 7.360 127.314 119.914 0.068 0.000 2.432 97 V HA 0.192 4.312 4.120 0.000 0.000 0.271 97 V C 0.230 176.343 176.094 0.032 0.000 1.046 97 V CA -0.451 61.872 62.300 0.038 0.000 0.945 97 V CB 1.524 33.366 31.823 0.032 0.000 0.992 97 V HN 0.387 nan 8.190 nan 0.000 0.471 98 V N 4.935 124.855 119.914 0.010 0.000 2.328 98 V HA 0.276 4.396 4.120 0.000 0.000 0.278 98 V C 0.369 176.439 176.094 -0.040 0.000 1.021 98 V CA -0.653 61.648 62.300 0.002 0.000 0.838 98 V CB 1.220 33.046 31.823 0.005 0.000 0.999 98 V HN 0.955 nan 8.190 nan 0.000 0.447 99 E N 4.839 125.020 120.200 -0.031 0.000 2.415 99 E HA 0.157 4.507 4.350 0.000 0.000 0.263 99 E C 0.404 176.907 176.600 -0.163 0.000 0.995 99 E CA 0.188 56.544 56.400 -0.073 0.000 0.915 99 E CB 0.741 30.423 29.700 -0.029 0.000 0.951 99 E HN 0.597 nan 8.360 nan 0.000 0.449 100 R N 2.839 123.143 120.500 -0.326 0.000 2.328 100 R HA 0.147 4.487 4.340 0.000 0.000 0.114 100 R C 1.372 177.308 176.300 -0.607 0.000 1.543 100 R CA -0.208 55.388 56.100 -0.840 0.000 1.352 100 R CB -0.519 29.180 30.300 -1.003 0.000 1.142 100 R HN 0.423 nan 8.270 nan 0.000 0.443 101 N N 0.672 119.052 118.700 -0.535 0.000 2.354 101 N HA -0.062 4.678 4.740 0.000 0.000 0.179 101 N C -0.637 174.826 175.510 -0.079 0.000 1.021 101 N CA 0.860 53.830 53.050 -0.133 0.000 0.887 101 N CB 0.389 38.868 38.487 -0.014 0.000 0.974 101 N HN 0.226 nan 8.380 nan 0.000 0.437 102 E N -0.071 120.062 120.200 -0.112 0.000 2.191 102 E HA 0.172 4.522 4.350 0.000 0.000 0.278 102 E C -0.306 176.260 176.600 -0.057 0.000 0.972 102 E CA -0.607 55.754 56.400 -0.066 0.000 0.804 102 E CB 1.270 30.933 29.700 -0.062 0.000 1.110 102 E HN 0.248 nan 8.360 nan 0.000 0.394 103 T N -0.109 114.425 114.554 -0.034 0.000 2.899 103 T HA 0.240 4.590 4.350 0.000 0.000 0.295 103 T C 0.669 175.354 174.700 -0.025 0.000 1.033 103 T CA -0.432 61.654 62.100 -0.025 0.000 1.084 103 T CB 0.441 69.300 68.868 -0.014 0.000 0.979 103 T HN 0.436 nan 8.240 nan 0.000 0.532 104 L N 0.917 122.128 121.223 -0.020 0.000 2.966 104 L HA 0.216 4.556 4.340 0.000 0.000 0.262 104 L C 2.474 179.338 176.870 -0.011 0.000 1.165 104 L CA -0.279 54.550 54.840 -0.018 0.000 0.978 104 L CB 0.004 42.051 42.059 -0.018 0.000 1.337 104 L HN 0.799 nan 8.230 nan 0.000 0.563 105 E N 1.868 122.062 120.200 -0.010 0.000 2.204 105 E HA -0.182 4.168 4.350 0.000 0.000 0.195 105 E C 1.693 178.289 176.600 -0.007 0.000 0.990 105 E CA 1.602 57.997 56.400 -0.007 0.000 0.821 105 E CB 0.083 29.779 29.700 -0.007 0.000 0.750 105 E HN 0.364 nan 8.360 nan 0.000 0.477 106 A N 0.751 123.566 122.820 -0.008 0.000 2.169 106 A HA 0.178 4.498 4.320 0.000 0.000 0.212 106 A C 2.233 179.813 177.584 -0.007 0.000 1.153 106 A CA 0.374 52.407 52.037 -0.007 0.000 0.756 106 A CB -0.241 18.754 19.000 -0.008 0.000 0.813 106 A HN 0.250 nan 8.150 nan 0.000 0.471 107 L N -1.017 120.201 121.223 -0.008 0.000 2.515 107 L HA 0.359 4.699 4.340 0.000 0.000 0.223 107 L C 0.029 176.896 176.870 -0.005 0.000 1.079 107 L CA 0.165 55.001 54.840 -0.007 0.000 0.857 107 L CB 0.241 42.294 42.059 -0.010 0.000 1.050 107 L HN 0.181 nan 8.230 nan 0.000 0.476 108 I N 0.222 120.790 120.570 -0.004 0.000 2.378 108 I HA 0.194 4.364 4.170 0.000 0.000 0.291 108 I C -0.541 175.576 176.117 -0.001 0.000 0.992 108 I CA -0.551 60.749 61.300 -0.001 0.000 1.154 108 I CB 1.802 39.803 38.000 0.002 0.000 1.315 108 I HN 0.008 nan 8.210 nan 0.000 0.448 109 Q N 4.421 124.221 119.800 -0.001 0.000 2.322 109 Q HA 0.274 4.614 4.340 0.000 0.000 0.256 109 Q C -0.446 175.553 176.000 -0.003 0.000 0.960 109 Q CA -0.283 55.518 55.803 -0.003 0.000 0.934 109 Q CB 1.075 29.811 28.738 -0.004 0.000 1.200 109 Q HN 0.511 nan 8.270 nan 0.000 0.435 110 T N 1.996 116.548 114.554 -0.003 0.000 2.888 110 T HA 0.195 4.545 4.350 0.000 0.000 0.301 110 T C 1.086 175.782 174.700 -0.007 0.000 1.001 110 T CA 0.145 62.242 62.100 -0.004 0.000 1.147 110 T CB 1.007 69.873 68.868 -0.004 0.000 0.931 110 T HN 0.807 nan 8.240 nan 0.000 0.541 111 G N 2.698 111.492 108.800 -0.010 0.000 2.632 111 G HA2 0.179 4.139 3.960 0.000 0.000 0.220 111 G HA3 0.179 4.139 3.960 0.000 0.000 0.220 111 G C 0.139 175.029 174.900 -0.015 0.000 1.439 111 G CA 0.096 45.186 45.100 -0.016 0.000 0.934 111 G HN 0.631 nan 8.290 nan 0.000 0.536 112 T N 0.839 115.382 114.554 -0.019 0.000 2.807 112 T HA 0.540 4.890 4.350 0.000 0.000 0.279 112 T C -0.630 174.064 174.700 -0.011 0.000 0.993 112 T CA -0.228 61.863 62.100 -0.016 0.000 0.970 112 T CB 1.715 70.570 68.868 -0.022 0.000 0.950 112 T HN 0.108 nan 8.240 nan 0.000 0.441 113 T N 4.054 118.605 114.554 -0.005 0.000 2.832 113 T HA 0.300 4.650 4.350 0.000 0.000 0.296 113 T C 0.793 175.496 174.700 0.006 0.000 0.968 113 T CA -0.312 61.788 62.100 0.001 0.000 1.107 113 T CB 0.646 69.514 68.868 0.000 0.000 0.916 113 T HN 0.284 nan 8.240 nan 0.000 0.517 114 L N 2.533 123.766 121.223 0.015 0.000 2.526 114 L HA 0.317 4.657 4.340 0.000 0.000 0.210 114 L C 1.023 177.924 176.870 0.052 0.000 1.048 114 L CA 0.158 55.014 54.840 0.028 0.000 0.852 114 L CB -0.269 41.806 42.059 0.027 0.000 1.128 114 L HN 0.527 nan 8.230 nan 0.000 0.482 115 N N 0.661 119.398 118.700 0.061 0.000 2.707 115 N HA -0.180 4.560 4.740 0.000 0.000 0.253 115 N C -0.069 175.563 175.510 0.204 0.000 0.998 115 N CA 0.953 54.057 53.050 0.089 0.000 0.751 115 N CB -1.097 37.403 38.487 0.021 0.000 0.920 115 N HN 0.397 nan 8.380 nan 0.000 0.539 116 A N -0.185 122.756 122.820 0.201 0.000 2.295 116 A HA 0.464 4.784 4.320 0.000 0.000 0.318 116 A C 0.284 177.976 177.584 0.180 0.000 1.134 116 A CA -0.551 51.595 52.037 0.182 0.000 0.827 116 A CB 0.603 19.661 19.000 0.097 0.000 1.136 116 A HN 0.436 nan 8.150 nan 0.000 0.493 117 H N 0.913 119.988 119.070 0.009 0.000 3.070 117 H HA 0.202 4.758 4.556 0.000 0.000 0.313 117 H C -0.181 175.138 175.328 -0.015 0.000 0.997 117 H CA 0.284 56.276 56.048 -0.094 0.000 1.438 117 H CB 0.172 29.908 29.762 -0.044 0.000 1.455 117 H HN 0.569 nan 8.280 nan 0.000 0.575 118 L N 6.168 127.186 121.223 -0.342 0.000 2.361 118 L HA 0.276 4.616 4.340 0.000 0.000 0.278 118 L C -0.292 176.394 176.870 -0.306 0.000 1.113 118 L CA 0.165 54.882 54.840 -0.205 0.000 0.849 118 L CB 0.102 42.134 42.059 -0.046 0.000 1.155 118 L HN 0.954 nan 8.230 nan 0.000 0.452 119 T N 1.121 115.544 114.554 -0.219 0.000 2.896 119 T HA 0.590 4.940 4.350 0.000 0.000 0.297 119 T C 0.755 175.325 174.700 -0.216 0.000 1.108 119 T CA -0.234 61.672 62.100 -0.322 0.000 1.004 119 T CB 1.709 70.391 68.868 -0.310 0.000 1.159 119 T HN 0.541 nan 8.240 nan 0.000 0.499 120 A N 1.011 123.626 122.820 -0.341 0.000 1.877 120 A HA 0.152 4.472 4.320 0.000 0.000 0.216 120 A C -0.369 177.192 177.584 -0.038 0.000 1.186 120 A CA 1.393 53.349 52.037 -0.135 0.000 0.620 120 A CB -2.046 16.860 19.000 -0.156 0.000 0.822 120 A HN 0.716 nan 8.150 nan 0.000 0.443 121 P HA -0.169 nan 4.420 nan 0.000 0.216 121 P C 1.627 178.934 177.300 0.011 0.000 1.150 121 P CA 1.061 64.158 63.100 -0.004 0.000 0.843 121 P CB -0.078 31.602 31.700 -0.033 0.000 0.787 122 L N -1.187 120.026 121.223 -0.017 0.000 2.056 122 L HA -0.096 4.244 4.340 0.000 0.000 0.207 122 L C 2.167 179.052 176.870 0.024 0.000 1.078 122 L CA 1.680 56.517 54.840 -0.004 0.000 0.749 122 L CB -1.355 40.692 42.059 -0.020 0.000 0.901 122 L HN -0.125 nan 8.230 nan 0.000 0.433 123 L N -0.631 120.626 121.223 0.057 0.000 2.046 123 L HA -0.219 4.122 4.340 0.000 0.000 0.208 123 L C 2.496 179.508 176.870 0.235 0.000 1.077 123 L CA 1.580 56.508 54.840 0.146 0.000 0.747 123 L CB -0.555 41.614 42.059 0.184 0.000 0.896 123 L HN 0.346 nan 8.230 nan 0.000 0.432 124 E N -0.884 119.439 120.200 0.205 0.000 2.106 124 E HA -0.196 4.154 4.350 0.000 0.000 0.192 124 E C 2.327 179.080 176.600 0.256 0.000 0.984 124 E CA 1.244 57.806 56.400 0.271 0.000 0.806 124 E CB -0.057 29.788 29.700 0.243 0.000 0.750 124 E HN 0.294 nan 8.360 nan 0.000 0.458 125 S N 0.711 116.496 115.700 0.141 0.000 2.368 125 S HA -0.134 4.336 4.470 0.000 0.000 0.225 125 S C 2.009 176.644 174.600 0.058 0.000 1.030 125 S CA 0.784 59.036 58.200 0.087 0.000 0.999 125 S CB -0.181 63.027 63.200 0.015 0.000 0.844 125 S HN 0.174 nan 8.310 nan 0.000 0.459 126 I N 0.109 120.655 120.570 -0.040 0.000 2.208 126 I HA -0.157 4.013 4.170 0.000 0.000 0.245 126 I C 1.050 176.993 176.117 -0.291 0.000 1.097 126 I CA 1.295 62.449 61.300 -0.243 0.000 1.363 126 I CB -0.264 37.454 38.000 -0.470 0.000 1.051 126 I HN 0.293 nan 8.210 nan 0.000 0.413 127 F N -1.059 118.972 119.950 0.134 0.000 2.645 127 F HA 0.151 4.678 4.527 0.000 0.000 0.300 127 F C 0.525 176.354 175.800 0.049 0.000 1.115 127 F CA -0.738 57.339 58.000 0.128 0.000 1.355 127 F CB -0.865 38.207 39.000 0.121 0.000 1.026 127 F HN -0.081 nan 8.300 nan 0.000 0.536 128 Y N 3.768 124.093 120.300 0.043 0.000 2.544 128 Y HA 0.182 4.732 4.550 0.000 0.000 0.330 128 Y C -2.131 173.602 175.900 -0.280 0.000 1.136 128 Y CA -2.911 55.088 58.100 -0.169 0.000 1.417 128 Y CB 0.237 38.643 38.460 -0.090 0.000 1.229 128 Y HN -0.080 nan 8.280 nan 0.000 0.532 129 P HA 0.126 nan 4.420 nan 0.000 0.268 129 P C 0.523 177.537 177.300 -0.476 0.000 1.204 129 P CA 1.553 64.265 63.100 -0.647 0.000 0.768 129 P CB 0.765 32.106 31.700 -0.599 0.000 0.842 130 G N 1.725 110.083 108.800 -0.737 0.000 2.241 130 G HA2 -0.228 3.732 3.960 0.000 0.000 0.244 130 G HA3 -0.228 3.732 3.960 0.000 0.000 0.244 130 G C 0.377 175.226 174.900 -0.086 0.000 0.998 130 G CA 0.040 44.948 45.100 -0.319 0.000 0.621 130 G HN 0.818 nan 8.290 nan 0.000 0.519 131 N N 1.442 120.129 118.700 -0.023 0.000 2.424 131 N HA 0.358 5.098 4.740 0.000 0.000 0.257 131 N C -1.293 174.343 175.510 0.210 0.000 1.250 131 N CA -0.558 52.557 53.050 0.108 0.000 0.946 131 N CB 1.528 40.072 38.487 0.095 0.000 1.175 131 N HN 0.034 nan 8.380 nan 0.000 0.477 132 P HA -0.030 nan 4.420 nan 0.000 0.221 132 P C 0.892 178.215 177.300 0.037 0.000 1.145 132 P CA 1.168 64.311 63.100 0.072 0.000 0.795 132 P CB 0.199 31.916 31.700 0.028 0.000 0.775 133 L N -2.495 118.745 121.223 0.029 0.000 2.693 133 L HA 0.146 4.486 4.340 0.000 0.000 0.235 133 L C 2.075 178.879 176.870 -0.110 0.000 1.127 133 L CA 0.021 54.824 54.840 -0.062 0.000 0.914 133 L CB -0.562 41.437 42.059 -0.100 0.000 1.193 133 L HN 0.144 nan 8.230 nan 0.000 0.502 134 H N -2.174 116.855 119.070 -0.068 0.000 2.470 134 H HA -0.032 4.524 4.556 0.000 0.000 0.289 134 H C 0.672 176.056 175.328 0.093 0.000 1.033 134 H CA 0.422 56.467 56.048 -0.005 0.000 1.331 134 H CB -0.043 29.751 29.762 0.053 0.000 1.414 134 H HN 0.075 nan 8.280 nan 0.000 0.545 135 D N 1.063 121.062 120.400 -0.668 0.000 2.453 135 D HA 0.423 5.063 4.640 0.000 0.000 0.223 135 D C 0.444 176.655 176.300 -0.149 0.000 1.183 135 D CA 1.022 54.745 54.000 -0.461 0.000 0.933 135 D CB 0.032 40.517 40.800 -0.523 0.000 1.038 135 D HN 0.786 nan 8.370 nan 0.000 0.513 136 G N 1.479 110.271 108.800 -0.013 0.000 2.346 136 G HA2 0.436 4.396 3.960 0.000 0.000 0.294 136 G HA3 0.436 4.396 3.960 0.000 0.000 0.294 136 G C -1.259 173.723 174.900 0.136 0.000 1.294 136 G CA -0.381 44.738 45.100 0.031 0.000 0.962 136 G HN 0.616 nan 8.290 nan 0.000 0.508 137 A N -0.931 121.954 122.820 0.107 0.000 2.306 137 A HA 0.804 5.124 4.320 0.000 0.000 0.314 137 A C 0.216 177.890 177.584 0.150 0.000 1.164 137 A CA -0.349 51.786 52.037 0.164 0.000 0.822 137 A CB 1.514 20.568 19.000 0.090 0.000 1.130 137 A HN 1.714 nan 8.150 nan 0.000 0.496 138 V N 2.465 122.531 119.914 0.253 0.000 2.546 138 V HA 0.288 4.408 4.120 0.000 0.000 0.284 138 V C -0.233 175.930 176.094 0.115 0.000 1.050 138 V CA -0.273 62.117 62.300 0.151 0.000 0.981 138 V CB 1.245 33.197 31.823 0.214 0.000 0.990 138 V HN 0.769 nan 8.190 nan 0.000 0.474 139 L N 6.753 128.019 121.223 0.072 0.000 2.296 139 L HA 0.648 4.988 4.340 0.000 0.000 0.286 139 L C -0.483 176.427 176.870 0.067 0.000 1.023 139 L CA 0.148 55.023 54.840 0.059 0.000 0.812 139 L CB 1.654 43.736 42.059 0.038 0.000 1.223 139 L HN 0.395 nan 8.230 nan 0.000 0.421 140 V N 4.853 124.807 119.914 0.067 0.000 2.417 140 V HA 0.546 4.666 4.120 0.000 0.000 0.291 140 V C -0.482 175.655 176.094 0.071 0.000 1.024 140 V CA -0.721 61.626 62.300 0.078 0.000 0.861 140 V CB 1.626 33.496 31.823 0.078 0.000 0.985 140 V HN 0.765 nan 8.190 nan 0.000 0.436 141 K N 5.489 125.945 120.400 0.094 0.000 2.483 141 K HA 0.494 4.814 4.320 0.000 0.000 0.256 141 K C 0.351 177.029 176.600 0.129 0.000 0.961 141 K CA -0.076 56.265 56.287 0.091 0.000 0.873 141 K CB 0.464 33.005 32.500 0.069 0.000 1.107 141 K HN 0.622 nan 8.250 nan 0.000 0.432 142 N N 3.725 122.494 118.700 0.114 0.000 1.629 142 N HA -0.347 4.393 4.740 0.000 0.000 0.153 142 N C -0.569 174.996 175.510 0.092 0.000 0.652 142 N CA 2.603 55.719 53.050 0.110 0.000 1.156 142 N CB -1.186 37.375 38.487 0.122 0.000 1.324 142 N HN 0.836 nan 8.380 nan 0.000 0.449 143 N N -0.102 118.660 118.700 0.103 0.000 2.273 143 N HA 0.175 4.915 4.740 0.000 0.000 0.231 143 N C -0.783 174.673 175.510 -0.090 0.000 1.134 143 N CA -0.103 52.953 53.050 0.010 0.000 0.856 143 N CB 0.247 38.726 38.487 -0.013 0.000 1.068 143 N HN 0.361 nan 8.380 nan 0.000 0.510 144 H N 0.270 119.383 119.070 0.070 0.000 2.622 144 H HA 0.348 4.904 4.556 0.000 0.000 0.363 144 H C -0.383 174.976 175.328 0.051 0.000 1.151 144 H CA -0.701 55.389 56.048 0.069 0.000 1.184 144 H CB 2.243 32.044 29.762 0.065 0.000 1.643 144 H HN -0.055 nan 8.280 nan 0.000 0.531 145 I N 3.161 123.823 120.570 0.153 0.000 2.291 145 I HA -0.041 4.129 4.170 0.000 0.000 0.292 145 I C 1.486 177.669 176.117 0.110 0.000 1.064 145 I CA -0.153 61.209 61.300 0.105 0.000 1.269 145 I CB 1.000 39.036 38.000 0.061 0.000 1.418 145 I HN 0.370 nan 8.210 nan 0.000 0.485 146 V N 4.466 124.434 119.914 0.090 0.000 2.307 146 V HA -0.123 3.997 4.120 0.000 0.000 0.245 146 V C 0.931 177.047 176.094 0.036 0.000 1.045 146 V CA 1.511 63.846 62.300 0.057 0.000 1.024 146 V CB -0.575 31.270 31.823 0.037 0.000 0.651 146 V HN 0.900 nan 8.190 nan 0.000 0.449 147 S N -2.142 113.575 115.700 0.029 0.000 2.611 147 S HA 0.844 5.314 4.470 0.000 0.000 0.268 147 S C -0.820 173.779 174.600 -0.002 0.000 1.156 147 S CA -0.200 58.006 58.200 0.010 0.000 0.817 147 S CB 2.131 65.335 63.200 0.007 0.000 1.122 147 S HN 0.843 nan 8.310 nan 0.000 0.466 148 A N -0.080 122.725 122.820 -0.026 0.000 2.564 148 A HA 0.999 5.319 4.320 0.000 0.000 0.288 148 A C 0.439 177.992 177.584 -0.051 0.000 1.164 148 A CA -0.327 51.674 52.037 -0.059 0.000 0.712 148 A CB 0.377 19.298 19.000 -0.131 0.000 1.303 148 A HN 2.714 nan 8.150 nan 0.000 0.418 149 A N -0.006 122.775 122.820 -0.065 0.000 2.826 149 A HA -0.200 4.120 4.320 0.000 0.000 0.274 149 A C 0.162 177.732 177.584 -0.023 0.000 1.443 149 A CA 1.446 53.452 52.037 -0.052 0.000 0.833 149 A CB -2.668 16.292 19.000 -0.066 0.000 1.023 149 A HN 0.965 nan 8.150 nan 0.000 0.600 150 N N -1.105 117.595 118.700 -0.001 0.000 2.503 150 N HA 0.558 5.298 4.740 0.000 0.000 0.267 150 N C -0.089 175.425 175.510 0.007 0.000 1.214 150 N CA -0.028 53.025 53.050 0.005 0.000 0.959 150 N CB 0.604 39.100 38.487 0.015 0.000 1.142 150 N HN 0.460 nan 8.380 nan 0.000 0.455 151 I N 2.180 122.751 120.570 0.002 0.000 2.354 151 I HA 0.231 4.401 4.170 0.000 0.000 0.292 151 I C -0.798 175.321 176.117 0.004 0.000 0.989 151 I CA -0.637 60.664 61.300 0.002 0.000 1.188 151 I CB 0.860 38.859 38.000 -0.003 0.000 1.342 151 I HN 0.199 nan 8.210 nan 0.000 0.457 152 L N 8.422 129.648 121.223 0.006 0.000 2.334 152 L HA 0.614 4.954 4.340 0.000 0.000 0.270 152 L C -2.104 174.768 176.870 0.002 0.000 1.018 152 L CA -2.043 52.800 54.840 0.005 0.000 0.811 152 L CB 0.552 42.615 42.059 0.007 0.000 1.271 152 L HN 0.357 nan 8.230 nan 0.000 0.443 153 P HA 0.200 nan 4.420 nan 0.000 0.275 153 P C -1.076 176.224 177.300 0.001 0.000 1.227 153 P CA -0.227 62.873 63.100 -0.001 0.000 0.781 153 P CB 0.592 32.290 31.700 -0.003 0.000 0.906 154 L N 1.598 122.822 121.223 0.001 0.000 2.312 154 L HA 0.292 4.633 4.340 0.000 0.000 0.281 154 L C 1.393 178.263 176.870 0.001 0.000 1.070 154 L CA -0.634 54.209 54.840 0.003 0.000 0.805 154 L CB 1.030 43.092 42.059 0.005 0.000 1.174 154 L HN 0.377 nan 8.230 nan 0.000 0.434 155 T N 1.921 116.475 114.554 0.001 0.000 2.946 155 T HA 0.026 4.376 4.350 0.000 0.000 0.311 155 T C 1.060 175.758 174.700 -0.005 0.000 1.063 155 T CA -0.079 62.018 62.100 -0.004 0.000 1.139 155 T CB 0.387 69.251 68.868 -0.007 0.000 0.994 155 T HN 0.577 nan 8.240 nan 0.000 0.547 156 K N 2.678 123.073 120.400 -0.007 0.000 2.361 156 K HA 0.096 4.416 4.320 0.000 0.000 0.194 156 K C 1.152 177.745 176.600 -0.011 0.000 1.032 156 K CA -0.022 56.261 56.287 -0.008 0.000 1.048 156 K CB -0.157 32.339 32.500 -0.007 0.000 0.842 156 K HN 0.550 nan 8.250 nan 0.000 0.526 157 S N 2.483 118.175 115.700 -0.014 0.000 2.702 157 S HA -0.072 4.398 4.470 0.000 0.000 0.314 157 S C 1.395 175.984 174.600 -0.018 0.000 1.244 157 S CA 0.478 58.667 58.200 -0.018 0.000 1.058 157 S CB 0.381 63.567 63.200 -0.023 0.000 0.783 157 S HN 0.503 nan 8.310 nan 0.000 0.503 158 T N 1.908 116.451 114.554 -0.018 0.000 3.043 158 T HA 0.130 4.480 4.350 0.000 0.000 0.263 158 T C 0.963 175.650 174.700 -0.022 0.000 1.094 158 T CA 0.402 62.492 62.100 -0.018 0.000 1.127 158 T CB -0.082 68.778 68.868 -0.015 0.000 0.905 158 T HN 0.642 nan 8.240 nan 0.000 0.490 159 E N 2.045 122.230 120.200 -0.026 0.000 2.463 159 E HA 0.159 4.509 4.350 0.000 0.000 0.191 159 E C 1.100 177.676 176.600 -0.040 0.000 1.083 159 E CA -0.070 56.311 56.400 -0.031 0.000 0.872 159 E CB 0.046 29.727 29.700 -0.031 0.000 0.966 159 E HN 0.707 nan 8.360 nan 0.000 0.491 160 V N -1.137 118.754 119.914 -0.039 0.000 3.596 160 V HA 0.216 4.336 4.120 0.000 0.000 0.288 160 V C 0.533 176.596 176.094 -0.051 0.000 1.021 160 V CA -1.023 61.248 62.300 -0.048 0.000 1.020 160 V CB 0.740 32.539 31.823 -0.040 0.000 1.243 160 V HN -0.160 nan 8.190 nan 0.000 0.433 161 D N 0.841 121.203 120.400 -0.063 0.000 2.343 161 D HA 0.338 4.978 4.640 0.000 0.000 0.255 161 D C -1.790 174.476 176.300 -0.058 0.000 1.187 161 D CA -2.077 51.883 54.000 -0.067 0.000 0.875 161 D CB 1.459 42.205 40.800 -0.090 0.000 1.136 161 D HN 0.365 nan 8.370 nan 0.000 0.469 162 P HA -0.032 nan 4.420 nan 0.000 0.226 162 P C 0.491 177.767 177.300 -0.040 0.000 1.153 162 P CA 0.542 63.620 63.100 -0.037 0.000 0.777 162 P CB 0.338 32.020 31.700 -0.029 0.000 0.794 163 E N -0.547 119.621 120.200 -0.054 0.000 2.494 163 E HA 0.085 4.435 4.350 0.000 0.000 0.193 163 E C 0.446 176.997 176.600 -0.083 0.000 1.074 163 E CA 0.053 56.416 56.400 -0.060 0.000 0.867 163 E CB -0.173 29.488 29.700 -0.065 0.000 0.924 163 E HN 0.387 nan 8.360 nan 0.000 0.502 164 L N 0.974 122.145 121.223 -0.086 0.000 2.319 164 L HA 0.219 4.559 4.340 0.000 0.000 0.280 164 L C 1.153 178.015 176.870 -0.014 0.000 1.099 164 L CA -0.463 54.316 54.840 -0.102 0.000 0.828 164 L CB 0.969 42.980 42.059 -0.079 0.000 1.150 164 L HN -0.026 nan 8.230 nan 0.000 0.442 165 G N 0.647 109.470 108.800 0.040 0.000 2.588 165 G HA2 0.226 4.186 3.960 0.000 0.000 0.278 165 G HA3 0.226 4.186 3.960 0.000 0.000 0.278 165 G C 1.070 176.033 174.900 0.104 0.000 1.307 165 G CA 0.248 45.399 45.100 0.085 0.000 1.016 165 G HN 0.725 nan 8.290 nan 0.000 0.503 166 T N -2.068 112.529 114.554 0.071 0.000 2.867 166 T HA -0.113 4.237 4.350 0.000 0.000 0.268 166 T C 2.170 176.894 174.700 0.039 0.000 1.057 166 T CA 1.090 63.218 62.100 0.047 0.000 1.136 166 T CB -0.137 68.749 68.868 0.030 0.000 0.874 166 T HN 0.418 nan 8.240 nan 0.000 0.466 167 R N 0.225 120.745 120.500 0.033 0.000 2.080 167 R HA -0.105 4.235 4.340 0.000 0.000 0.236 167 R C 2.719 178.962 176.300 -0.096 0.000 1.137 167 R CA 1.878 57.946 56.100 -0.054 0.000 0.943 167 R CB -0.394 29.827 30.300 -0.132 0.000 0.846 167 R HN 0.621 nan 8.270 nan 0.000 0.431 168 H N -0.345 118.720 119.070 -0.009 0.000 2.357 168 H HA -0.038 4.519 4.556 0.000 0.000 0.301 168 H C 2.180 177.498 175.328 -0.017 0.000 1.082 168 H CA 1.235 57.273 56.048 -0.016 0.000 1.342 168 H CB 0.052 29.799 29.762 -0.025 0.000 1.389 168 H HN 0.185 nan 8.280 nan 0.000 0.511 169 R N 0.510 121.073 120.500 0.105 0.000 2.115 169 R HA -0.027 4.313 4.340 0.000 0.000 0.230 169 R C 2.488 178.802 176.300 0.024 0.000 1.111 169 R CA 0.857 56.986 56.100 0.047 0.000 0.976 169 R CB -0.050 30.270 30.300 0.034 0.000 0.870 169 R HN 0.199 nan 8.270 nan 0.000 0.445 170 A N 1.189 124.019 122.820 0.016 0.000 1.929 170 A HA -0.003 4.317 4.320 0.000 0.000 0.216 170 A C 2.347 179.932 177.584 0.003 0.000 1.176 170 A CA 1.329 53.370 52.037 0.006 0.000 0.628 170 A CB -0.476 18.526 19.000 0.002 0.000 0.816 170 A HN 0.352 nan 8.150 nan 0.000 0.444 171 A N 0.313 123.131 122.820 -0.003 0.000 1.858 171 A HA -0.113 4.207 4.320 0.000 0.000 0.216 171 A C 2.112 179.704 177.584 0.014 0.000 1.190 171 A CA 1.607 53.646 52.037 0.003 0.000 0.617 171 A CB -0.691 18.302 19.000 -0.011 0.000 0.827 171 A HN 0.481 nan 8.150 nan 0.000 0.443 172 I N -0.257 120.321 120.570 0.014 0.000 2.208 172 I HA -0.223 3.947 4.170 0.000 0.000 0.245 172 I C 2.710 178.826 176.117 -0.001 0.000 1.097 172 I CA 1.182 62.484 61.300 0.003 0.000 1.363 172 I CB -0.703 37.294 38.000 -0.005 0.000 1.051 172 I HN 0.411 nan 8.210 nan 0.000 0.413 173 G N 0.974 109.775 108.800 0.001 0.000 2.418 173 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 173 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 173 G C 1.645 176.543 174.900 -0.003 0.000 1.158 173 G CA 0.624 45.723 45.100 -0.002 0.000 0.771 173 G HN 0.253 nan 8.290 nan 0.000 0.545 174 L N 1.777 123.000 121.223 -0.001 0.000 2.093 174 L HA 0.014 4.354 4.340 0.000 0.000 0.208 174 L C 3.057 179.922 176.870 -0.008 0.000 1.085 174 L CA 2.328 57.166 54.840 -0.004 0.000 0.755 174 L CB -0.519 41.539 42.059 -0.002 0.000 0.904 174 L HN 0.333 nan 8.230 nan 0.000 0.435 175 S N -1.642 114.057 115.700 -0.002 0.000 2.474 175 S HA -0.158 4.312 4.470 0.000 0.000 0.235 175 S C 1.673 176.267 174.600 -0.010 0.000 0.997 175 S CA 1.088 59.286 58.200 -0.003 0.000 0.949 175 S CB -0.577 62.635 63.200 0.020 0.000 0.766 175 S HN 0.645 nan 8.310 nan 0.000 0.517 176 E N 0.639 120.833 120.200 -0.011 0.000 2.285 176 E HA 0.066 4.416 4.350 0.000 0.000 0.194 176 E C 1.445 178.036 176.600 -0.014 0.000 0.997 176 E CA 0.559 56.952 56.400 -0.013 0.000 0.845 176 E CB 0.133 29.826 29.700 -0.012 0.000 0.782 176 E HN 0.366 nan 8.360 nan 0.000 0.491 177 K N 0.166 120.556 120.400 -0.016 0.000 2.358 177 K HA 0.158 4.478 4.320 0.000 0.000 0.200 177 K C 0.409 176.996 176.600 -0.023 0.000 1.030 177 K CA 0.201 56.478 56.287 -0.017 0.000 1.097 177 K CB 1.315 33.806 32.500 -0.014 0.000 0.862 177 K HN 0.064 nan 8.250 nan 0.000 0.534 178 S N 0.021 115.703 115.700 -0.029 0.000 2.643 178 S HA 0.187 4.657 4.470 0.000 0.000 0.270 178 S C -0.373 174.192 174.600 -0.058 0.000 1.166 178 S CA -0.675 57.499 58.200 -0.043 0.000 0.815 178 S CB 1.539 64.711 63.200 -0.045 0.000 1.139 178 S HN 0.058 nan 8.310 nan 0.000 0.472 179 D N 0.477 120.827 120.400 -0.084 0.000 2.325 179 D HA 0.255 4.895 4.640 0.000 0.000 0.225 179 D C 0.779 176.986 176.300 -0.155 0.000 1.096 179 D CA 0.020 53.950 54.000 -0.117 0.000 0.844 179 D CB -0.369 40.351 40.800 -0.133 0.000 0.925 179 D HN 0.808 nan 8.370 nan 0.000 0.513 180 A N 0.685 123.433 122.820 -0.120 0.000 2.483 180 A HA 0.339 4.659 4.320 0.000 0.000 0.238 180 A C -0.085 177.444 177.584 -0.092 0.000 1.070 180 A CA -0.405 51.562 52.037 -0.116 0.000 0.770 180 A CB 0.170 19.128 19.000 -0.069 0.000 1.008 180 A HN 0.476 nan 8.150 nan 0.000 0.497 181 L N 2.256 123.422 121.223 -0.095 0.000 2.282 181 L HA 0.655 4.995 4.340 0.000 0.000 0.288 181 L C -1.293 175.580 176.870 0.004 0.000 1.033 181 L CA -0.588 54.216 54.840 -0.060 0.000 0.807 181 L CB 0.925 42.891 42.059 -0.155 0.000 1.209 181 L HN 0.582 nan 8.230 nan 0.000 0.423 182 I N 5.821 126.437 120.570 0.077 0.000 2.411 182 I HA 0.334 4.504 4.170 0.000 0.000 0.284 182 I C -0.501 175.688 176.117 0.120 0.000 1.012 182 I CA -0.091 61.252 61.300 0.071 0.000 1.119 182 I CB 1.589 39.615 38.000 0.044 0.000 1.261 182 I HN 0.450 nan 8.210 nan 0.000 0.448 183 L N 6.537 127.812 121.223 0.085 0.000 2.371 183 L HA 0.608 4.948 4.340 0.000 0.000 0.272 183 L C -0.392 176.469 176.870 -0.014 0.000 1.124 183 L CA -0.543 54.350 54.840 0.089 0.000 0.816 183 L CB 1.035 43.133 42.059 0.065 0.000 1.129 183 L HN 0.287 nan 8.230 nan 0.000 0.448 184 V N 3.288 123.179 119.914 -0.038 0.000 2.709 184 V HA 0.471 4.591 4.120 0.000 0.000 0.308 184 V C -0.387 175.631 176.094 -0.127 0.000 1.062 184 V CA -0.722 61.473 62.300 -0.175 0.000 0.901 184 V CB 2.271 33.879 31.823 -0.358 0.000 1.003 184 V HN 0.385 nan 8.190 nan 0.000 0.425 185 V N 2.625 122.438 119.914 -0.168 0.000 2.448 185 V HA 0.443 4.563 4.120 0.000 0.000 0.295 185 V C 0.387 176.445 176.094 -0.060 0.000 1.025 185 V CA -0.411 61.839 62.300 -0.084 0.000 0.859 185 V CB 1.875 33.646 31.823 -0.086 0.000 0.988 185 V HN 0.925 nan 8.190 nan 0.000 0.431 186 S N 2.869 118.600 115.700 0.052 0.000 2.505 186 S HA 0.109 4.579 4.470 0.000 0.000 0.276 186 S C 1.274 175.916 174.600 0.070 0.000 1.274 186 S CA -0.053 58.228 58.200 0.134 0.000 1.053 186 S CB 0.666 63.992 63.200 0.211 0.000 0.919 186 S HN 0.945 nan 8.310 nan 0.000 0.490 187 E N 3.516 123.757 120.200 0.068 0.000 2.274 187 E HA -0.145 4.205 4.350 0.000 0.000 0.194 187 E C 1.143 177.774 176.600 0.051 0.000 0.996 187 E CA 0.982 57.419 56.400 0.061 0.000 0.840 187 E CB -0.076 29.663 29.700 0.064 0.000 0.772 187 E HN 0.846 nan 8.360 nan 0.000 0.491 188 E N 0.656 120.888 120.200 0.052 0.000 2.051 188 E HA -0.093 4.258 4.350 0.000 0.000 0.189 188 E C 1.866 178.481 176.600 0.024 0.000 0.979 188 E CA 1.779 58.200 56.400 0.034 0.000 0.803 188 E CB 0.145 29.861 29.700 0.027 0.000 0.761 188 E HN 0.488 nan 8.360 nan 0.000 0.451 189 T N -4.256 110.315 114.554 0.029 0.000 2.958 189 T HA 0.333 4.683 4.350 0.000 0.000 0.256 189 T C 1.529 176.241 174.700 0.019 0.000 0.983 189 T CA 0.420 62.531 62.100 0.018 0.000 0.924 189 T CB 1.044 69.919 68.868 0.012 0.000 1.136 189 T HN 0.283 nan 8.240 nan 0.000 0.506 190 G N 2.327 111.144 108.800 0.027 0.000 2.184 190 G HA2 -0.338 3.623 3.960 0.000 0.000 0.264 190 G HA3 -0.338 3.623 3.960 0.000 0.000 0.264 190 G C 0.173 175.092 174.900 0.031 0.000 0.975 190 G CA 0.278 45.390 45.100 0.020 0.000 0.642 190 G HN 0.910 nan 8.290 nan 0.000 0.536 191 R N 1.407 121.933 120.500 0.043 0.000 2.538 191 R HA 0.381 4.721 4.340 0.000 0.000 0.282 191 R C 0.614 176.956 176.300 0.071 0.000 1.009 191 R CA 0.969 57.101 56.100 0.052 0.000 1.063 191 R CB 0.124 30.453 30.300 0.047 0.000 0.945 191 R HN 0.405 nan 8.270 nan 0.000 0.414 192 T N 0.783 115.376 114.554 0.064 0.000 2.824 192 T HA 0.546 4.896 4.350 0.000 0.000 0.280 192 T C -0.429 174.323 174.700 0.086 0.000 0.995 192 T CA -0.756 61.385 62.100 0.069 0.000 1.009 192 T CB 1.815 70.722 68.868 0.064 0.000 0.955 192 T HN 0.462 nan 8.240 nan 0.000 0.452 193 S N 1.458 117.214 115.700 0.093 0.000 2.632 193 S HA 0.867 5.338 4.470 0.000 0.000 0.289 193 S C -1.205 173.486 174.600 0.153 0.000 1.115 193 S CA -0.938 57.306 58.200 0.074 0.000 0.889 193 S CB 1.107 64.360 63.200 0.088 0.000 1.116 193 S HN 0.877 nan 8.310 nan 0.000 0.486 194 F N -0.477 119.548 119.950 0.125 0.000 2.576 194 F HA 0.951 5.478 4.527 0.000 0.000 0.313 194 F C -0.490 175.394 175.800 0.140 0.000 1.078 194 F CA -1.461 56.604 58.000 0.108 0.000 0.921 194 F CB 0.775 39.841 39.000 0.110 0.000 1.232 194 F HN 0.621 nan 8.300 nan 0.000 0.459 195 A N 3.228 126.238 122.820 0.316 0.000 2.305 195 A HA 0.824 5.144 4.320 0.000 0.000 0.322 195 A C -1.703 176.069 177.584 0.312 0.000 1.187 195 A CA -0.702 51.460 52.037 0.209 0.000 0.825 195 A CB 1.222 20.273 19.000 0.085 0.000 1.164 195 A HN 1.044 nan 8.150 nan 0.000 0.498 196 L N 2.381 123.772 121.223 0.281 0.000 2.516 196 L HA 0.502 4.842 4.340 0.000 0.000 0.267 196 L C -0.015 176.916 176.870 0.102 0.000 0.957 196 L CA 0.142 55.087 54.840 0.176 0.000 0.860 196 L CB 1.543 43.709 42.059 0.177 0.000 1.265 196 L HN 0.890 nan 8.230 nan 0.000 0.403 197 N N 4.033 122.747 118.700 0.023 0.000 2.727 197 N HA -0.167 4.573 4.740 0.000 0.000 0.249 197 N C 0.852 176.365 175.510 0.005 0.000 1.048 197 N CA 1.978 55.033 53.050 0.007 0.000 0.714 197 N CB -0.921 37.570 38.487 0.006 0.000 0.959 197 N HN 1.516 nan 8.380 nan 0.000 0.544 198 G N -1.730 107.067 108.800 -0.005 0.000 2.179 198 G HA2 -0.281 3.679 3.960 0.000 0.000 0.260 198 G HA3 -0.281 3.679 3.960 0.000 0.000 0.260 198 G C 0.130 174.988 174.900 -0.070 0.000 0.977 198 G CA 0.411 45.494 45.100 -0.028 0.000 0.641 198 G HN 0.563 nan 8.290 nan 0.000 0.533 199 I N 0.339 120.849 120.570 -0.099 0.000 2.433 199 I HA 0.575 4.745 4.170 0.000 0.000 0.292 199 I C -0.211 175.664 176.117 -0.404 0.000 1.001 199 I CA -1.173 59.955 61.300 -0.288 0.000 1.119 199 I CB 1.877 39.640 38.000 -0.396 0.000 1.289 199 I HN 0.047 nan 8.210 nan 0.000 0.438 200 L N 7.532 128.492 121.223 -0.438 0.000 2.275 200 L HA 0.449 4.789 4.340 0.000 0.000 0.288 200 L C -1.419 175.101 176.870 -0.583 0.000 1.046 200 L CA 0.067 54.691 54.840 -0.360 0.000 0.805 200 L CB 0.373 42.335 42.059 -0.161 0.000 1.193 200 L HN 0.303 nan 8.230 nan 0.000 0.426 201 Y N 2.541 122.599 120.300 -0.402 0.000 2.364 201 Y HA 0.457 5.007 4.550 0.000 0.000 0.340 201 Y C 0.605 176.273 175.900 -0.386 0.000 0.975 201 Y CA -0.813 57.001 58.100 -0.478 0.000 1.089 201 Y CB 1.697 39.650 38.460 -0.844 0.000 1.192 201 Y HN 0.502 nan 8.280 nan 0.000 0.454 202 T N 5.606 120.123 114.554 -0.062 0.000 2.901 202 T HA 0.472 4.822 4.350 0.000 0.000 0.301 202 T C -0.033 174.677 174.700 0.017 0.000 1.012 202 T CA -0.213 61.877 62.100 -0.016 0.000 1.135 202 T CB -0.196 68.672 68.868 0.001 0.000 0.936 202 T HN 0.535 nan 8.240 nan 0.000 0.539 203 I N -0.569 120.038 120.570 0.061 0.000 2.740 203 I HA 0.806 4.976 4.170 0.000 0.000 0.303 203 I C -0.266 175.910 176.117 0.098 0.000 1.044 203 I CA -0.969 60.402 61.300 0.119 0.000 1.064 203 I CB 2.390 40.522 38.000 0.220 0.000 1.249 203 I HN 0.500 nan 8.210 nan 0.000 0.433 204 S N 5.694 121.452 115.700 0.097 0.000 2.659 204 S HA 0.829 5.299 4.470 0.000 0.000 0.312 204 S C -0.851 173.794 174.600 0.074 0.000 1.114 204 S CA -0.496 57.749 58.200 0.075 0.000 1.063 204 S CB 0.615 63.852 63.200 0.061 0.000 0.996 204 S HN 0.628 nan 8.310 nan 0.000 0.478 205 L N 0.000 121.262 121.223 0.066 0.000 2.949 205 L HA 0.000 4.340 4.340 0.000 0.000 0.249 205 L CA 0.000 54.873 54.840 0.056 0.000 0.813 205 L CB 0.000 42.095 42.059 0.060 0.000 0.961 205 L HN 0.000 nan 8.230 nan 0.000 0.502