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 2ocd_1_A DATA FIRST_RESID 2 DATA SEQUENCE ARKHIYIAYT GGTIGXKKSD XXXXPVAGFX EKQLASXPEF HRPEXPLFTI DATA SEQUENCE HEYDPLXDSS DXTPADWQLI ADDIAANYDK YDGFVILHGT DTXAYTASAL DATA SEQUENCE SFXFENLGKP VIVTGSQIPL ADLRSDGQAN LLNALHVAAN YPINEVTLFF DATA SEQUENCE NNRLXRGNRS RKSHADGFSA FSSPNLPPLL EAGINIELST NVKVDEKPSG DATA SEQUENCE EFKVNPITPQ PIGVITXYPG ISHEVIRNTL LQPVNAXILL TFGVGNAPQN DATA SEQUENCE PELLAQLKAA SERGVIVVNL TQCLAGKVNX GXXXXGCALA DAGVISGYDX DATA SEQUENCE TPEAALAKLH YLLSQNLSYE EVKAKXQQVL RGEXTL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.565 177.584 -0.032 0.000 1.274 2 A CA 0.000 52.017 52.037 -0.032 0.000 0.836 2 A CB 0.000 18.981 19.000 -0.031 0.000 0.831 3 R N 1.590 122.073 120.500 -0.029 0.000 2.308 3 R HA 0.416 4.726 4.340 -0.050 0.000 0.305 3 R C -0.414 175.872 176.300 -0.024 0.000 1.053 3 R CA -0.292 55.793 56.100 -0.026 0.000 0.957 3 R CB 0.905 31.186 30.300 -0.031 0.000 1.022 3 R HN 0.177 nan 8.270 nan 0.000 0.461 4 K N 1.780 122.170 120.400 -0.016 0.000 2.090 4 K HA 0.160 4.450 4.320 -0.050 0.000 0.250 4 K C -0.328 176.312 176.600 0.066 0.000 1.004 4 K CA -0.400 55.889 56.287 0.002 0.000 0.919 4 K CB 1.211 33.696 32.500 -0.025 0.000 1.045 4 K HN 0.627 nan 8.250 nan 0.000 0.471 5 H N 1.405 120.468 119.070 -0.013 0.000 2.539 5 H HA 0.314 4.840 4.556 -0.050 0.000 0.332 5 H C -0.776 174.605 175.328 0.089 0.000 1.031 5 H CA -0.738 55.348 56.048 0.064 0.000 1.206 5 H CB 0.727 30.528 29.762 0.064 0.000 1.446 5 H HN 0.237 nan 8.280 nan 0.000 0.496 6 I N 5.069 125.866 120.570 0.379 0.000 2.441 6 I HA 0.052 4.192 4.170 -0.050 0.000 0.295 6 I C -0.560 175.581 176.117 0.040 0.000 0.994 6 I CA -0.726 60.625 61.300 0.086 0.000 1.144 6 I CB 1.086 39.107 38.000 0.036 0.000 1.314 6 I HN 0.611 nan 8.210 nan 0.000 0.445 7 Y N 6.758 126.783 120.300 -0.458 0.000 2.327 7 Y HA 0.506 5.026 4.550 -0.050 0.000 0.336 7 Y C -0.296 175.535 175.900 -0.116 0.000 1.035 7 Y CA -0.542 57.236 58.100 -0.536 0.000 1.165 7 Y CB 0.877 38.889 38.460 -0.747 0.000 1.181 7 Y HN 0.376 nan 8.280 nan 0.000 0.494 8 I N 6.551 126.836 120.570 -0.475 0.000 2.354 8 I HA 0.449 4.589 4.170 -0.050 0.000 0.286 8 I C -0.355 175.462 176.117 -0.501 0.000 1.007 8 I CA -0.819 60.280 61.300 -0.335 0.000 1.167 8 I CB 1.247 39.149 38.000 -0.163 0.000 1.320 8 I HN 0.767 nan 8.210 nan 0.000 0.458 9 A N 6.381 129.008 122.820 -0.321 0.000 2.316 9 A HA 0.286 4.576 4.320 -0.050 0.000 0.311 9 A C -0.799 176.761 177.584 -0.039 0.000 1.339 9 A CA -0.247 51.746 52.037 -0.074 0.000 0.960 9 A CB -0.046 19.063 19.000 0.182 0.000 1.152 9 A HN 0.609 nan 8.150 nan 0.000 0.547 10 Y N 4.265 124.478 120.300 -0.145 0.000 2.627 10 Y HA 0.268 4.788 4.550 -0.050 0.000 0.347 10 Y C 1.535 177.251 175.900 -0.305 0.000 1.099 10 Y CA -0.248 57.754 58.100 -0.163 0.000 1.408 10 Y CB 0.125 38.532 38.460 -0.087 0.000 1.247 10 Y HN 0.728 nan 8.280 nan 0.000 0.506 11 T N 1.019 115.221 114.554 -0.588 0.000 2.951 11 T HA 0.437 4.757 4.350 -0.050 0.000 0.268 11 T C 0.848 175.130 174.700 -0.697 0.000 1.073 11 T CA 0.754 62.316 62.100 -0.897 0.000 1.134 11 T CB -0.318 68.118 68.868 -0.720 0.000 0.884 11 T HN 0.981 nan 8.240 nan 0.000 0.479 12 G N -1.450 106.941 108.800 -0.680 0.000 2.356 12 G HA2 0.530 4.461 3.960 -0.050 0.000 0.300 12 G HA3 0.530 4.461 3.960 -0.050 0.000 0.300 12 G C -0.243 174.667 174.900 0.017 0.000 1.331 12 G CA -0.248 44.567 45.100 -0.475 0.000 0.905 12 G HN 1.547 nan 8.290 nan 0.000 0.587 13 G N -2.266 106.594 108.800 0.099 0.000 2.497 13 G HA2 0.375 4.305 3.960 -0.050 0.000 0.686 13 G HA3 0.375 4.305 3.960 -0.050 0.000 0.686 13 G C 0.793 175.814 174.900 0.201 0.000 1.288 13 G CA 0.499 45.694 45.100 0.158 0.000 0.899 13 G HN 1.680 nan 8.290 nan 0.000 0.608 14 T N 0.440 115.083 114.554 0.150 0.000 2.778 14 T HA -0.200 4.120 4.350 -0.050 0.000 0.269 14 T C 2.484 177.238 174.700 0.090 0.000 1.050 14 T CA 1.941 64.112 62.100 0.118 0.000 1.137 14 T CB -0.219 68.719 68.868 0.116 0.000 0.860 14 T HN 0.719 nan 8.240 nan 0.000 0.468 15 I N 0.621 121.246 120.570 0.091 0.000 2.335 15 I HA -0.008 4.132 4.170 -0.050 0.000 0.251 15 I C 1.337 177.384 176.117 -0.117 0.000 1.129 15 I CA 0.803 62.106 61.300 0.006 0.000 1.402 15 I CB -0.331 37.673 38.000 0.006 0.000 1.069 15 I HN 0.244 nan 8.210 nan 0.000 0.424 19 K N 0.509 120.920 120.400 0.019 0.000 2.107 19 K HA 0.490 4.780 4.320 -0.050 0.000 0.251 19 K C -0.529 176.081 176.600 0.017 0.000 1.012 19 K CA -0.229 56.070 56.287 0.019 0.000 0.920 19 K CB 1.476 33.987 32.500 0.019 0.000 1.033 19 K HN 0.594 nan 8.250 nan 0.000 0.478 20 S N -0.181 115.529 115.700 0.016 0.000 2.724 20 S HA 0.240 4.680 4.470 -0.050 0.000 0.278 20 S C -1.711 172.897 174.600 0.013 0.000 1.190 20 S CA -0.872 57.336 58.200 0.014 0.000 0.860 20 S CB 0.730 63.938 63.200 0.013 0.000 1.206 20 S HN 0.563 nan 8.310 nan 0.000 0.507 27 V N 0.035 119.960 119.914 0.018 0.000 2.644 27 V HA 0.714 4.804 4.120 -0.050 0.000 0.295 27 V C -0.133 175.959 176.094 -0.004 0.000 1.053 27 V CA 0.094 62.412 62.300 0.029 0.000 0.987 27 V CB 1.119 32.968 31.823 0.044 0.000 1.006 27 V HN 0.977 nan 8.190 nan 0.000 0.472 28 A N 4.562 127.381 122.820 -0.003 0.000 2.318 28 A HA 0.738 5.028 4.320 -0.050 0.000 0.317 28 A C 0.378 177.901 177.584 -0.102 0.000 1.159 28 A CA -0.094 51.917 52.037 -0.043 0.000 0.799 28 A CB 1.079 20.071 19.000 -0.014 0.000 1.194 28 A HN 1.435 nan 8.150 nan 0.000 0.479 29 G N 1.876 110.524 108.800 -0.253 0.000 2.138 29 G HA2 0.426 4.356 3.960 -0.050 0.000 0.256 29 G HA3 0.426 4.356 3.960 -0.050 0.000 0.256 29 G C -0.043 174.559 174.900 -0.496 0.000 1.141 29 G CA 0.870 45.580 45.100 -0.651 0.000 0.967 29 G HN 1.089 nan 8.290 nan 0.000 0.435 33 K N 1.830 122.265 120.400 0.059 0.000 2.148 33 K HA -0.043 4.247 4.320 -0.050 0.000 0.204 33 K C 1.919 178.570 176.600 0.084 0.000 1.050 33 K CA 1.763 58.107 56.287 0.096 0.000 0.942 33 K CB 0.025 32.609 32.500 0.141 0.000 0.724 33 K HN 0.033 nan 8.250 nan 0.000 0.446 34 Q N 0.945 120.791 119.800 0.077 0.000 2.119 34 Q HA -0.101 4.210 4.340 -0.050 0.000 0.201 34 Q C 2.145 178.168 176.000 0.038 0.000 0.972 34 Q CA 1.099 56.938 55.803 0.061 0.000 0.847 34 Q CB -0.021 28.759 28.738 0.069 0.000 0.903 34 Q HN 0.470 nan 8.270 nan 0.000 0.433 35 L N 0.154 121.382 121.223 0.009 0.000 2.093 35 L HA -0.090 4.220 4.340 -0.050 0.000 0.208 35 L C 2.431 179.283 176.870 -0.030 0.000 1.085 35 L CA 0.861 55.692 54.840 -0.016 0.000 0.755 35 L CB -0.419 41.606 42.059 -0.057 0.000 0.904 35 L HN 0.272 nan 8.230 nan 0.000 0.435 36 A N -0.229 122.554 122.820 -0.062 0.000 2.131 36 A HA -0.142 4.148 4.320 -0.050 0.000 0.220 36 A C 1.639 179.312 177.584 0.147 0.000 1.158 36 A CA 1.026 52.971 52.037 -0.154 0.000 0.665 36 A CB -0.736 18.217 19.000 -0.078 0.000 0.795 36 A HN 0.533 nan 8.150 nan 0.000 0.460 40 E N 0.867 121.103 120.200 0.060 0.000 2.219 40 E HA -0.170 4.150 4.350 -0.050 0.000 0.198 40 E C 1.009 177.456 176.600 -0.254 0.000 0.998 40 E CA 1.264 57.578 56.400 -0.144 0.000 0.818 40 E CB -0.772 28.755 29.700 -0.289 0.000 0.741 40 E HN 0.440 nan 8.360 nan 0.000 0.477 41 F N 0.763 120.734 119.950 0.034 0.000 2.615 41 F HA 0.074 4.571 4.527 -0.050 0.000 0.297 41 F C 1.390 177.108 175.800 -0.137 0.000 1.124 41 F CA 0.544 58.506 58.000 -0.064 0.000 1.451 41 F CB 0.002 38.925 39.000 -0.128 0.000 1.103 41 F HN 0.044 nan 8.300 nan 0.000 0.569 42 H N 1.557 120.782 119.070 0.259 0.000 2.375 42 H HA 0.357 4.883 4.556 -0.050 0.000 0.230 42 H C -0.184 175.192 175.328 0.080 0.000 1.511 42 H CA -0.217 55.929 56.048 0.164 0.000 1.215 42 H CB -0.021 29.820 29.762 0.131 0.000 1.580 42 H HN 0.271 nan 8.280 nan 0.000 0.537 43 R N -0.398 120.165 120.500 0.105 0.000 2.725 43 R HA 0.394 4.704 4.340 -0.050 0.000 0.277 43 R C -2.631 173.689 176.300 0.033 0.000 0.987 43 R CA -1.797 54.336 56.100 0.056 0.000 0.901 43 R CB 1.401 31.714 30.300 0.022 0.000 1.207 43 R HN -0.163 nan 8.270 nan 0.000 0.463 44 P HA -0.079 nan 4.420 nan 0.000 0.220 44 P C -0.553 176.754 177.300 0.011 0.000 1.148 44 P CA 1.073 64.180 63.100 0.012 0.000 0.803 44 P CB 0.233 31.937 31.700 0.006 0.000 0.782 48 L N 1.753 122.970 121.223 -0.009 0.000 2.436 48 L HA 0.704 5.015 4.340 -0.050 0.000 0.265 48 L C -0.539 176.365 176.870 0.056 0.000 1.168 48 L CA 0.038 54.805 54.840 -0.122 0.000 0.815 48 L CB 0.086 41.911 42.059 -0.390 0.000 1.109 48 L HN 0.406 nan 8.230 nan 0.000 0.462 49 F N -0.134 119.800 119.950 -0.026 0.000 2.588 49 F HA 0.769 5.267 4.527 -0.050 0.000 0.310 49 F C -0.749 175.222 175.800 0.285 0.000 1.082 49 F CA -0.732 57.370 58.000 0.170 0.000 0.929 49 F CB 1.327 40.349 39.000 0.038 0.000 1.254 49 F HN 0.365 nan 8.300 nan 0.000 0.455 50 T N 4.649 119.505 114.554 0.503 0.000 2.786 50 T HA 0.476 4.797 4.350 -0.050 0.000 0.283 50 T C -0.711 174.126 174.700 0.228 0.000 0.992 50 T CA -0.431 61.882 62.100 0.356 0.000 0.954 50 T CB 1.241 70.390 68.868 0.468 0.000 0.934 50 T HN 0.793 nan 8.240 nan 0.000 0.440 51 I N 3.343 124.057 120.570 0.241 0.000 2.392 51 I HA 0.494 4.634 4.170 -0.050 0.000 0.295 51 I C -0.919 175.307 176.117 0.182 0.000 0.985 51 I CA -0.767 60.615 61.300 0.138 0.000 1.221 51 I CB 1.114 39.227 38.000 0.189 0.000 1.366 51 I HN 0.711 nan 8.210 nan 0.000 0.467 52 H N 6.093 125.173 119.070 0.016 0.000 2.727 52 H HA 0.345 4.871 4.556 -0.050 0.000 0.330 52 H C -1.057 174.434 175.328 0.272 0.000 0.986 52 H CA -0.558 55.591 56.048 0.168 0.000 1.251 52 H CB 1.199 31.109 29.762 0.247 0.000 1.493 52 H HN 0.624 nan 8.280 nan 0.000 0.515 53 E N 4.766 124.898 120.200 -0.114 0.000 2.229 53 E HA 0.127 4.447 4.350 -0.050 0.000 0.283 53 E C -0.712 175.715 176.600 -0.289 0.000 1.030 53 E CA -0.721 55.660 56.400 -0.031 0.000 0.836 53 E CB 0.526 30.373 29.700 0.245 0.000 1.068 53 E HN 0.500 nan 8.360 nan 0.000 0.401 54 Y N 2.679 122.731 120.300 -0.413 0.000 2.411 54 Y HA 0.154 4.674 4.550 -0.050 0.000 0.333 54 Y C 0.154 175.962 175.900 -0.153 0.000 1.186 54 Y CA -0.361 57.577 58.100 -0.270 0.000 1.381 54 Y CB 0.853 39.211 38.460 -0.170 0.000 1.273 54 Y HN 0.501 nan 8.280 nan 0.000 0.546 55 D N 4.181 124.602 120.400 0.036 0.000 2.542 55 D HA 0.390 5.000 4.640 -0.050 0.000 0.252 55 D C -2.610 173.709 176.300 0.032 0.000 1.222 55 D CA -1.580 52.442 54.000 0.037 0.000 0.895 55 D CB 0.957 41.810 40.800 0.089 0.000 1.207 55 D HN 0.268 nan 8.370 nan 0.000 0.558 56 P HA 0.358 nan 4.420 nan 0.000 0.278 56 P C -0.442 176.853 177.300 -0.008 0.000 1.266 56 P CA -0.813 62.284 63.100 -0.004 0.000 0.807 56 P CB 0.809 32.503 31.700 -0.011 0.000 1.094 60 S N 1.873 117.551 115.700 -0.036 0.000 2.374 60 S HA -0.194 4.246 4.470 -0.050 0.000 0.227 60 S C 1.767 176.407 174.600 0.067 0.000 1.037 60 S CA 2.451 60.668 58.200 0.029 0.000 1.024 60 S CB -0.110 63.161 63.200 0.119 0.000 0.861 60 S HN 0.580 nan 8.310 nan 0.000 0.456 61 S N 0.180 115.904 115.700 0.039 0.000 2.489 61 S HA 0.077 4.517 4.470 -0.050 0.000 0.228 61 S C 0.393 174.987 174.600 -0.010 0.000 0.995 61 S CA 0.009 58.224 58.200 0.024 0.000 0.934 61 S CB -0.232 62.983 63.200 0.024 0.000 0.771 61 S HN 0.445 nan 8.310 nan 0.000 0.522 65 P HA -0.046 nan 4.420 nan 0.000 0.218 65 P C 1.676 178.749 177.300 -0.378 0.000 1.146 65 P CA 1.784 64.240 63.100 -1.073 0.000 0.813 65 P CB -0.320 31.021 31.700 -0.598 0.000 0.778 66 A N -0.116 122.548 122.820 -0.260 0.000 1.933 66 A HA -0.219 4.071 4.320 -0.050 0.000 0.218 66 A C 1.993 179.556 177.584 -0.035 0.000 1.175 66 A CA 1.908 53.887 52.037 -0.096 0.000 0.628 66 A CB -1.147 17.805 19.000 -0.080 0.000 0.814 66 A HN 0.133 nan 8.150 nan 0.000 0.444 67 D N -1.113 119.234 120.400 -0.088 0.000 2.149 67 D HA -0.139 4.471 4.640 -0.050 0.000 0.201 67 D C 1.713 178.144 176.300 0.218 0.000 0.972 67 D CA 0.830 54.860 54.000 0.049 0.000 0.835 67 D CB -0.302 40.505 40.800 0.012 0.000 0.966 67 D HN 0.656 nan 8.370 nan 0.000 0.476 68 W N 1.647 122.975 121.300 0.047 0.000 2.333 68 W HA -0.133 4.494 4.660 -0.055 0.000 0.316 68 W C 2.543 179.088 176.519 0.043 0.000 1.215 68 W CA 0.359 57.726 57.345 0.038 0.000 1.278 68 W CB -1.433 28.024 29.460 -0.004 0.000 1.154 68 W HN 0.075 nan 8.180 nan 0.000 0.486 69 Q N 0.383 120.340 119.800 0.262 0.000 2.096 69 Q HA -0.146 4.164 4.340 -0.050 0.000 0.204 69 Q C 2.276 178.374 176.000 0.164 0.000 0.982 69 Q CA 1.756 57.661 55.803 0.169 0.000 0.850 69 Q CB -0.868 27.937 28.738 0.112 0.000 0.901 69 Q HN 0.318 nan 8.270 nan 0.000 0.422 70 L N -0.488 120.836 121.223 0.168 0.000 2.012 70 L HA -0.219 4.091 4.340 -0.050 0.000 0.210 70 L C 2.325 179.356 176.870 0.269 0.000 1.073 70 L CA 1.350 56.297 54.840 0.178 0.000 0.748 70 L CB -0.462 41.702 42.059 0.175 0.000 0.891 70 L HN 0.305 nan 8.230 nan 0.000 0.431 71 I N -0.441 120.339 120.570 0.349 0.000 2.179 71 I HA -0.295 3.845 4.170 -0.050 0.000 0.242 71 I C 2.809 179.136 176.117 0.350 0.000 1.088 71 I CA 1.187 62.736 61.300 0.415 0.000 1.357 71 I CB -0.565 37.638 38.000 0.338 0.000 1.051 71 I HN 0.209 nan 8.210 nan 0.000 0.409 72 A N 0.617 123.595 122.820 0.263 0.000 1.917 72 A HA -0.263 4.027 4.320 -0.050 0.000 0.219 72 A C 1.923 179.709 177.584 0.336 0.000 1.182 72 A CA 2.322 54.535 52.037 0.292 0.000 0.633 72 A CB -0.606 18.440 19.000 0.077 0.000 0.819 72 A HN 0.393 nan 8.150 nan 0.000 0.448 73 D N -0.786 119.746 120.400 0.221 0.000 2.194 73 D HA -0.068 4.543 4.640 -0.050 0.000 0.204 73 D C 1.559 177.941 176.300 0.138 0.000 0.964 73 D CA 1.335 55.429 54.000 0.157 0.000 0.846 73 D CB -0.391 40.472 40.800 0.105 0.000 0.962 73 D HN 0.546 nan 8.370 nan 0.000 0.490 74 D N 0.421 120.923 120.400 0.171 0.000 2.117 74 D HA -0.126 4.484 4.640 -0.050 0.000 0.197 74 D C 2.034 178.396 176.300 0.104 0.000 0.987 74 D CA 0.633 54.722 54.000 0.149 0.000 0.829 74 D CB 0.019 40.990 40.800 0.285 0.000 0.961 74 D HN -0.041 nan 8.370 nan 0.000 0.460 75 I N 0.969 121.630 120.570 0.152 0.000 2.179 75 I HA -0.202 3.938 4.170 -0.050 0.000 0.242 75 I C 2.499 178.572 176.117 -0.074 0.000 1.088 75 I CA 1.189 62.446 61.300 -0.072 0.000 1.357 75 I CB -1.481 36.509 38.000 -0.017 0.000 1.051 75 I HN 0.069 nan 8.210 nan 0.000 0.409 76 A N 1.058 123.956 122.820 0.129 0.000 1.883 76 A HA -0.178 4.112 4.320 -0.050 0.000 0.217 76 A C 2.575 180.239 177.584 0.133 0.000 1.186 76 A CA 2.240 54.394 52.037 0.194 0.000 0.624 76 A CB -0.934 18.163 19.000 0.162 0.000 0.822 76 A HN 0.424 nan 8.150 nan 0.000 0.444 77 A N -0.241 122.625 122.820 0.076 0.000 2.032 77 A HA -0.205 4.085 4.320 -0.050 0.000 0.221 77 A C 1.601 179.204 177.584 0.033 0.000 1.165 77 A CA 1.933 53.996 52.037 0.042 0.000 0.645 77 A CB -0.640 18.366 19.000 0.011 0.000 0.807 77 A HN 0.694 nan 8.150 nan 0.000 0.453 78 N N -2.732 115.976 118.700 0.014 0.000 2.204 78 N HA 0.170 4.881 4.740 -0.050 0.000 0.219 78 N C 0.859 176.523 175.510 0.256 0.000 1.151 78 N CA -0.142 52.950 53.050 0.070 0.000 0.867 78 N CB 0.056 38.423 38.487 -0.201 0.000 1.043 78 N HN 0.529 nan 8.380 nan 0.000 0.516 79 Y N 1.438 121.762 120.300 0.039 0.000 2.181 79 Y HA -0.156 4.364 4.550 -0.050 0.000 0.288 79 Y C 1.361 177.344 175.900 0.139 0.000 1.146 79 Y CA 1.659 59.782 58.100 0.037 0.000 1.164 79 Y CB 0.190 38.545 38.460 -0.175 0.000 0.982 79 Y HN 0.077 nan 8.280 nan 0.000 0.515 80 D N -0.413 120.067 120.400 0.133 0.000 2.249 80 D HA -0.086 4.524 4.640 -0.050 0.000 0.205 80 D C 1.844 178.079 176.300 -0.109 0.000 0.962 80 D CA 0.877 54.881 54.000 0.006 0.000 0.860 80 D CB -0.045 40.792 40.800 0.062 0.000 0.955 80 D HN 0.430 nan 8.370 nan 0.000 0.505 81 K N -0.379 119.936 120.400 -0.141 0.000 2.097 81 K HA -0.073 4.217 4.320 -0.050 0.000 0.205 81 K C 0.361 176.560 176.600 -0.668 0.000 1.050 81 K CA 0.827 56.858 56.287 -0.427 0.000 0.938 81 K CB 0.133 32.287 32.500 -0.577 0.000 0.718 81 K HN 0.193 nan 8.250 nan 0.000 0.442 82 Y N 0.045 120.189 120.300 -0.260 0.000 2.621 82 Y HA 0.136 4.657 4.550 -0.050 0.000 0.334 82 Y C 1.003 176.625 175.900 -0.464 0.000 1.074 82 Y CA -0.961 56.894 58.100 -0.409 0.000 1.149 82 Y CB 1.101 39.223 38.460 -0.563 0.000 1.302 82 Y HN -0.133 nan 8.280 nan 0.000 0.501 83 D N -0.035 120.217 120.400 -0.246 0.000 2.346 83 D HA 0.226 4.836 4.640 -0.050 0.000 0.206 83 D C 0.469 176.525 176.300 -0.407 0.000 1.001 83 D CA 0.788 54.621 54.000 -0.277 0.000 0.871 83 D CB 0.820 41.536 40.800 -0.140 0.000 0.943 83 D HN 0.687 nan 8.370 nan 0.000 0.518 84 G N -0.103 108.288 108.800 -0.681 0.000 2.523 84 G HA2 0.468 4.398 3.960 -0.050 0.000 0.291 84 G HA3 0.468 4.398 3.960 -0.050 0.000 0.291 84 G C -1.929 172.465 174.900 -0.843 0.000 1.450 84 G CA -0.869 43.868 45.100 -0.605 0.000 0.790 84 G HN -0.032 nan 8.290 nan 0.000 0.496 85 F N -0.379 119.568 119.950 -0.004 0.000 2.556 85 F HA 0.636 5.133 4.527 -0.049 0.000 0.314 85 F C -0.066 175.757 175.800 0.038 0.000 1.106 85 F CA -1.057 56.974 58.000 0.052 0.000 0.911 85 F CB 2.831 41.885 39.000 0.091 0.000 1.190 85 F HN 0.291 nan 8.300 nan 0.000 0.448 86 V N 4.468 124.482 119.914 0.167 0.000 2.409 86 V HA 0.433 4.523 4.120 -0.050 0.000 0.291 86 V C -0.188 175.964 176.094 0.097 0.000 1.020 86 V CA -0.657 61.696 62.300 0.087 0.000 0.848 86 V CB 1.726 33.549 31.823 0.000 0.000 0.990 86 V HN 0.577 nan 8.190 nan 0.000 0.430 87 I N 6.080 126.719 120.570 0.115 0.000 2.312 87 I HA 0.376 4.516 4.170 -0.050 0.000 0.290 87 I C -0.304 175.875 176.117 0.103 0.000 1.008 87 I CA -0.282 61.084 61.300 0.110 0.000 1.226 87 I CB 1.200 39.285 38.000 0.143 0.000 1.371 87 I HN 0.359 nan 8.210 nan 0.000 0.468 88 L N 6.606 127.888 121.223 0.097 0.000 2.326 88 L HA 0.497 4.807 4.340 -0.050 0.000 0.278 88 L C -0.078 176.914 176.870 0.202 0.000 1.092 88 L CA -0.243 54.693 54.840 0.160 0.000 0.810 88 L CB 0.658 42.829 42.059 0.187 0.000 1.153 88 L HN 0.591 nan 8.230 nan 0.000 0.439 89 H N 1.283 120.408 119.070 0.091 0.000 3.014 89 H HA 0.368 4.894 4.556 -0.050 0.000 0.337 89 H C -0.842 174.542 175.328 0.093 0.000 1.320 89 H CA -0.410 55.671 56.048 0.056 0.000 1.128 89 H CB 2.283 32.060 29.762 0.025 0.000 1.862 89 H HN 0.644 nan 8.280 nan 0.000 0.536 90 G N 0.102 109.083 108.800 0.302 0.000 2.476 90 G HA2 0.244 4.174 3.960 -0.050 0.000 0.269 90 G HA3 0.244 4.174 3.960 -0.050 0.000 0.269 90 G C 1.091 176.210 174.900 0.365 0.000 1.195 90 G CA 0.220 45.484 45.100 0.274 0.000 0.843 90 G HN 0.650 nan 8.290 nan 0.000 0.545 91 T N -1.202 113.498 114.554 0.243 0.000 2.995 91 T HA -0.097 4.223 4.350 -0.050 0.000 0.269 91 T C 1.433 176.274 174.700 0.236 0.000 1.091 91 T CA 1.546 63.785 62.100 0.231 0.000 1.128 91 T CB -0.078 68.878 68.868 0.146 0.000 0.891 91 T HN 0.328 nan 8.240 nan 0.000 0.492 92 D N 2.277 122.796 120.400 0.199 0.000 2.097 92 D HA -0.000 4.610 4.640 -0.050 0.000 0.195 92 D C 1.567 178.010 176.300 0.239 0.000 0.989 92 D CA 1.803 55.903 54.000 0.166 0.000 0.827 92 D CB -0.311 40.569 40.800 0.133 0.000 0.966 92 D HN 0.730 nan 8.370 nan 0.000 0.456 96 Y N 1.269 121.540 120.300 -0.049 0.000 2.133 96 Y HA -0.149 4.369 4.550 -0.055 0.000 0.287 96 Y C 2.943 178.651 175.900 -0.321 0.000 1.134 96 Y CA 2.560 60.619 58.100 -0.068 0.000 1.133 96 Y CB -0.427 38.112 38.460 0.132 0.000 0.987 96 Y HN 0.310 nan 8.280 nan 0.000 0.502 97 T N -0.101 114.390 114.554 -0.105 0.000 2.684 97 T HA -0.281 4.039 4.350 -0.050 0.000 0.267 97 T C 2.133 176.568 174.700 -0.442 0.000 1.036 97 T CA 1.522 63.397 62.100 -0.376 0.000 1.148 97 T CB -0.657 68.159 68.868 -0.087 0.000 0.863 97 T HN 0.467 nan 8.240 nan 0.000 0.436 98 A N 0.949 123.585 122.820 -0.306 0.000 1.930 98 A HA -0.058 4.233 4.320 -0.050 0.000 0.217 98 A C 2.588 180.011 177.584 -0.267 0.000 1.175 98 A CA 1.868 53.756 52.037 -0.250 0.000 0.627 98 A CB -0.652 18.218 19.000 -0.217 0.000 0.815 98 A HN 0.458 nan 8.150 nan 0.000 0.443 99 S N 0.069 115.610 115.700 -0.266 0.000 2.355 99 S HA 0.019 4.459 4.470 -0.050 0.000 0.222 99 S C 2.367 176.829 174.600 -0.230 0.000 1.031 99 S CA 1.048 59.121 58.200 -0.211 0.000 0.993 99 S CB -0.553 62.579 63.200 -0.113 0.000 0.859 99 S HN 0.795 nan 8.310 nan 0.000 0.453 100 A N 1.892 124.447 122.820 -0.442 0.000 1.873 100 A HA -0.118 4.172 4.320 -0.050 0.000 0.218 100 A C 2.158 179.498 177.584 -0.407 0.000 1.193 100 A CA 1.524 53.214 52.037 -0.578 0.000 0.629 100 A CB -1.013 17.045 19.000 -1.570 0.000 0.826 100 A HN 0.442 nan 8.150 nan 0.000 0.447 101 L N 0.493 121.423 121.223 -0.488 0.000 2.042 101 L HA -0.239 4.071 4.340 -0.050 0.000 0.210 101 L C 3.073 179.632 176.870 -0.517 0.000 1.076 101 L CA 1.671 56.161 54.840 -0.584 0.000 0.749 101 L CB -0.612 41.190 42.059 -0.428 0.000 0.893 101 L HN 0.669 nan 8.230 nan 0.000 0.432 102 S N -0.173 115.304 115.700 -0.373 0.000 2.374 102 S HA -0.180 4.260 4.470 -0.050 0.000 0.227 102 S C 0.886 175.183 174.600 -0.504 0.000 1.037 102 S CA 0.707 58.670 58.200 -0.395 0.000 1.024 102 S CB -0.792 62.072 63.200 -0.560 0.000 0.861 102 S HN 0.127 nan 8.310 nan 0.000 0.456 106 E N 2.502 122.723 120.200 0.036 0.000 2.199 106 E HA 0.550 4.870 4.350 -0.050 0.000 0.269 106 E C -0.284 176.355 176.600 0.064 0.000 0.899 106 E CA -0.388 56.026 56.400 0.023 0.000 0.772 106 E CB 0.796 30.489 29.700 -0.011 0.000 1.155 106 E HN 0.512 nan 8.360 nan 0.000 0.408 107 N N 2.539 121.301 118.700 0.103 0.000 2.725 107 N HA -0.224 4.486 4.740 -0.050 0.000 0.251 107 N C -0.810 174.846 175.510 0.244 0.000 1.031 107 N CA 0.403 53.536 53.050 0.139 0.000 0.720 107 N CB -1.132 37.419 38.487 0.106 0.000 0.930 107 N HN 0.384 nan 8.380 nan 0.000 0.543 108 L N 0.402 121.777 121.223 0.253 0.000 2.513 108 L HA 0.302 4.612 4.340 -0.050 0.000 0.272 108 L C 1.480 178.431 176.870 0.136 0.000 1.187 108 L CA 1.032 55.997 54.840 0.209 0.000 0.895 108 L CB 0.551 42.697 42.059 0.145 0.000 1.147 108 L HN 0.332 nan 8.230 nan 0.000 0.483 109 G N 4.759 113.647 108.800 0.147 0.000 3.441 109 G HA2 0.206 4.136 3.960 -0.050 0.000 0.263 109 G HA3 0.206 4.136 3.960 -0.050 0.000 0.263 109 G C 0.139 175.065 174.900 0.042 0.000 1.014 109 G CA -0.292 44.876 45.100 0.112 0.000 0.833 109 G HN 0.517 nan 8.290 nan 0.000 0.514 110 K N 0.654 121.071 120.400 0.028 0.000 2.482 110 K HA 0.460 4.750 4.320 -0.050 0.000 0.257 110 K C -3.102 173.533 176.600 0.058 0.000 0.969 110 K CA -2.015 54.267 56.287 -0.009 0.000 0.842 110 K CB 2.948 35.398 32.500 -0.084 0.000 1.359 110 K HN -0.170 nan 8.250 nan 0.000 0.441 111 P HA 0.164 nan 4.420 nan 0.000 0.278 111 P C -0.754 176.643 177.300 0.162 0.000 1.238 111 P CA -0.443 62.701 63.100 0.073 0.000 0.794 111 P CB 0.870 32.586 31.700 0.027 0.000 0.955 112 V N 4.812 124.812 119.914 0.143 0.000 2.409 112 V HA 0.369 4.459 4.120 -0.050 0.000 0.290 112 V C 0.259 176.429 176.094 0.126 0.000 1.017 112 V CA -0.408 62.003 62.300 0.186 0.000 0.841 112 V CB 1.224 33.164 31.823 0.195 0.000 1.003 112 V HN 0.394 nan 8.190 nan 0.000 0.426 113 I N 5.155 125.791 120.570 0.110 0.000 2.378 113 I HA 0.482 4.622 4.170 -0.050 0.000 0.291 113 I C -0.398 175.764 176.117 0.075 0.000 0.992 113 I CA -0.908 60.434 61.300 0.070 0.000 1.154 113 I CB 2.088 40.103 38.000 0.026 0.000 1.315 113 I HN 0.256 nan 8.210 nan 0.000 0.448 114 V N 5.645 125.585 119.914 0.044 0.000 2.439 114 V HA 0.586 4.677 4.120 -0.050 0.000 0.282 114 V C 0.196 176.306 176.094 0.027 0.000 1.039 114 V CA -0.039 62.268 62.300 0.012 0.000 0.913 114 V CB 1.302 33.074 31.823 -0.085 0.000 0.983 114 V HN 0.904 nan 8.190 nan 0.000 0.460 115 T N 2.033 116.634 114.554 0.078 0.000 2.731 115 T HA 0.896 5.216 4.350 -0.050 0.000 0.300 115 T C 0.115 174.927 174.700 0.186 0.000 1.283 115 T CA -0.035 62.159 62.100 0.157 0.000 1.005 115 T CB 2.059 71.071 68.868 0.241 0.000 1.420 115 T HN 1.034 nan 8.240 nan 0.000 0.503 116 G N 0.376 109.354 108.800 0.297 0.000 2.562 116 G HA2 0.665 4.595 3.960 -0.050 0.000 0.190 116 G HA3 0.665 4.595 3.960 -0.050 0.000 0.190 116 G C -1.336 173.789 174.900 0.374 0.000 1.196 116 G CA 0.114 45.386 45.100 0.286 0.000 0.986 116 G HN 1.598 nan 8.290 nan 0.000 0.512 117 S N -1.795 114.127 115.700 0.370 0.000 2.587 117 S HA 0.460 4.900 4.470 -0.050 0.000 0.269 117 S C 0.320 175.107 174.600 0.311 0.000 1.154 117 S CA 0.287 58.676 58.200 0.315 0.000 0.824 117 S CB 1.790 65.058 63.200 0.114 0.000 1.118 117 S HN 0.787 nan 8.310 nan 0.000 0.462 118 Q N -0.352 119.619 119.800 0.284 0.000 2.123 118 Q HA 0.256 4.567 4.340 -0.050 0.000 0.196 118 Q C -0.308 175.773 176.000 0.135 0.000 0.958 118 Q CA 0.933 56.869 55.803 0.222 0.000 0.841 118 Q CB 0.031 28.903 28.738 0.224 0.000 0.915 118 Q HN 0.733 nan 8.270 nan 0.000 0.455 119 I N 1.506 122.134 120.570 0.097 0.000 2.460 119 I HA 0.288 4.429 4.170 -0.050 0.000 0.298 119 I C -2.279 173.870 176.117 0.053 0.000 0.989 119 I CA -2.855 58.484 61.300 0.065 0.000 1.173 119 I CB 1.688 39.716 38.000 0.047 0.000 1.338 119 I HN -0.004 nan 8.210 nan 0.000 0.456 120 P HA 0.056 nan 4.420 nan 0.000 0.269 120 P C 0.944 178.250 177.300 0.009 0.000 1.209 120 P CA -0.125 62.989 63.100 0.023 0.000 0.776 120 P CB 0.644 32.355 31.700 0.019 0.000 0.876 121 L N 2.514 123.730 121.223 -0.012 0.000 2.187 121 L HA -0.241 4.070 4.340 -0.050 0.000 0.213 121 L C 1.822 178.692 176.870 -0.000 0.000 1.100 121 L CA 1.713 56.546 54.840 -0.011 0.000 0.765 121 L CB -0.476 41.554 42.059 -0.049 0.000 0.904 121 L HN 0.398 nan 8.230 nan 0.000 0.437 122 A N -1.398 121.419 122.820 -0.005 0.000 2.235 122 A HA -0.014 4.276 4.320 -0.050 0.000 0.208 122 A C 0.166 177.757 177.584 0.012 0.000 1.172 122 A CA 0.304 52.343 52.037 0.004 0.000 0.786 122 A CB -0.344 18.656 19.000 -0.000 0.000 0.804 122 A HN 0.330 nan 8.150 nan 0.000 0.479 123 D N -1.007 119.401 120.400 0.014 0.000 2.272 123 D HA 0.438 5.048 4.640 -0.050 0.000 0.247 123 D C -0.340 175.970 176.300 0.016 0.000 0.990 123 D CA -0.663 53.347 54.000 0.016 0.000 0.931 123 D CB 0.790 41.601 40.800 0.019 0.000 1.195 123 D HN -0.049 nan 8.370 nan 0.000 0.477 124 L N 1.991 123.223 121.223 0.015 0.000 2.640 124 L HA -0.068 4.242 4.340 -0.050 0.000 0.280 124 L C 0.940 177.817 176.870 0.012 0.000 1.229 124 L CA 0.857 55.704 54.840 0.013 0.000 0.919 124 L CB -0.636 41.430 42.059 0.011 0.000 1.168 124 L HN 0.456 nan 8.230 nan 0.000 0.496 125 R N 1.525 122.030 120.500 0.009 0.000 3.531 125 R HA -0.174 4.137 4.340 -0.050 0.000 0.280 125 R C 0.337 176.640 176.300 0.005 0.000 1.130 125 R CA 0.709 56.812 56.100 0.004 0.000 0.757 125 R CB -2.106 28.196 30.300 0.004 0.000 1.218 125 R HN 0.650 nan 8.270 nan 0.000 0.454 126 S N 1.361 117.066 115.700 0.008 0.000 2.537 126 S HA 0.021 4.461 4.470 -0.050 0.000 0.286 126 S C 1.552 176.147 174.600 -0.009 0.000 1.299 126 S CA -0.059 58.145 58.200 0.008 0.000 1.067 126 S CB 0.666 63.874 63.200 0.014 0.000 0.864 126 S HN 0.370 nan 8.310 nan 0.000 0.494 127 D N 4.388 124.773 120.400 -0.026 0.000 2.350 127 D HA -0.037 4.573 4.640 -0.050 0.000 0.216 127 D C 1.739 177.999 176.300 -0.067 0.000 0.968 127 D CA 0.987 54.942 54.000 -0.075 0.000 0.894 127 D CB -0.898 39.816 40.800 -0.143 0.000 0.909 127 D HN 0.672 nan 8.370 nan 0.000 0.520 128 G N 0.309 109.097 108.800 -0.020 0.000 2.462 128 G HA2 -0.301 3.629 3.960 -0.050 0.000 0.220 128 G HA3 -0.301 3.629 3.960 -0.050 0.000 0.220 128 G C 1.562 176.480 174.900 0.030 0.000 1.121 128 G CA 0.355 45.458 45.100 0.006 0.000 0.758 128 G HN 0.281 nan 8.290 nan 0.000 0.559 129 Q N -0.140 119.678 119.800 0.031 0.000 2.049 129 Q HA 0.001 4.311 4.340 -0.050 0.000 0.198 129 Q C 3.015 179.035 176.000 0.033 0.000 0.971 129 Q CA 1.245 57.087 55.803 0.065 0.000 0.833 129 Q CB -0.199 28.562 28.738 0.038 0.000 0.896 129 Q HN 0.446 nan 8.270 nan 0.000 0.434 130 A N 1.341 124.164 122.820 0.004 0.000 1.873 130 A HA -0.199 4.091 4.320 -0.050 0.000 0.215 130 A C 1.742 179.378 177.584 0.086 0.000 1.186 130 A CA 1.601 53.644 52.037 0.010 0.000 0.616 130 A CB -0.559 18.436 19.000 -0.008 0.000 0.823 130 A HN 0.359 nan 8.150 nan 0.000 0.442 131 N N -0.299 118.460 118.700 0.099 0.000 2.166 131 N HA -0.113 4.597 4.740 -0.050 0.000 0.186 131 N C 1.524 177.111 175.510 0.128 0.000 1.019 131 N CA 1.359 54.547 53.050 0.231 0.000 0.856 131 N CB -0.483 38.066 38.487 0.102 0.000 0.993 131 N HN 0.398 nan 8.380 nan 0.000 0.426 132 L N 0.892 122.164 121.223 0.081 0.000 2.095 132 L HA 0.112 4.422 4.340 -0.050 0.000 0.204 132 L C 1.974 178.881 176.870 0.063 0.000 1.080 132 L CA 1.067 55.947 54.840 0.066 0.000 0.759 132 L CB -0.807 41.302 42.059 0.083 0.000 0.914 132 L HN 0.058 nan 8.230 nan 0.000 0.439 133 L N -0.098 121.146 121.223 0.035 0.000 2.013 133 L HA -0.273 4.037 4.340 -0.050 0.000 0.212 133 L C 2.246 179.061 176.870 -0.092 0.000 1.073 133 L CA 1.579 56.355 54.840 -0.106 0.000 0.753 133 L CB -0.657 41.268 42.059 -0.223 0.000 0.890 133 L HN 0.371 nan 8.230 nan 0.000 0.432 134 N N -0.528 118.104 118.700 -0.113 0.000 2.250 134 N HA -0.049 4.661 4.740 -0.050 0.000 0.181 134 N C 1.821 177.051 175.510 -0.465 0.000 1.017 134 N CA 1.198 54.125 53.050 -0.205 0.000 0.866 134 N CB -0.288 38.132 38.487 -0.112 0.000 0.985 134 N HN 0.294 nan 8.380 nan 0.000 0.429 135 A N 1.355 123.832 122.820 -0.572 0.000 1.873 135 A HA -0.120 4.171 4.320 -0.050 0.000 0.218 135 A C 2.321 179.766 177.584 -0.231 0.000 1.193 135 A CA 1.142 52.884 52.037 -0.491 0.000 0.629 135 A CB -0.909 17.938 19.000 -0.255 0.000 0.826 135 A HN 0.228 nan 8.150 nan 0.000 0.447 136 L N -1.776 119.374 121.223 -0.123 0.000 2.017 136 L HA -0.219 4.091 4.340 -0.050 0.000 0.208 136 L C 2.709 179.568 176.870 -0.019 0.000 1.073 136 L CA 1.924 56.734 54.840 -0.050 0.000 0.745 136 L CB -0.647 41.407 42.059 -0.007 0.000 0.894 136 L HN 0.689 nan 8.230 nan 0.000 0.432 137 H N -0.715 118.295 119.070 -0.101 0.000 2.387 137 H HA -0.124 4.402 4.556 -0.050 0.000 0.299 137 H C 2.023 177.358 175.328 0.011 0.000 1.090 137 H CA 1.718 57.737 56.048 -0.049 0.000 1.332 137 H CB -0.018 29.710 29.762 -0.056 0.000 1.386 137 H HN 0.011 nan 8.280 nan 0.000 0.516 138 V N 0.539 120.363 119.914 -0.151 0.000 2.453 138 V HA -0.158 3.932 4.120 -0.050 0.000 0.247 138 V C 2.675 178.726 176.094 -0.070 0.000 1.048 138 V CA 1.344 63.580 62.300 -0.105 0.000 1.049 138 V CB -1.070 30.642 31.823 -0.185 0.000 0.672 138 V HN 0.691 nan 8.190 nan 0.000 0.457 139 A N 0.242 123.002 122.820 -0.100 0.000 1.865 139 A HA -0.172 4.118 4.320 -0.050 0.000 0.217 139 A C 2.457 179.987 177.584 -0.091 0.000 1.191 139 A CA 2.309 54.299 52.037 -0.077 0.000 0.623 139 A CB -0.991 17.964 19.000 -0.075 0.000 0.826 139 A HN 0.555 nan 8.150 nan 0.000 0.444 140 A N -0.004 122.755 122.820 -0.101 0.000 1.851 140 A HA -0.222 4.068 4.320 -0.050 0.000 0.216 140 A C 1.819 179.297 177.584 -0.177 0.000 1.195 140 A CA 2.198 54.167 52.037 -0.113 0.000 0.622 140 A CB -0.628 18.327 19.000 -0.076 0.000 0.831 140 A HN 0.562 nan 8.150 nan 0.000 0.444 141 N N -2.505 116.031 118.700 -0.273 0.000 2.325 141 N HA 0.143 4.853 4.740 -0.050 0.000 0.182 141 N C -0.738 174.365 175.510 -0.677 0.000 1.088 141 N CA 0.510 53.281 53.050 -0.465 0.000 0.879 141 N CB 0.300 38.404 38.487 -0.639 0.000 0.983 141 N HN 0.545 nan 8.380 nan 0.000 0.471 142 Y N 0.011 120.198 120.300 -0.190 0.000 2.512 142 Y HA 0.338 4.858 4.550 -0.050 0.000 0.326 142 Y C -2.492 173.351 175.900 -0.095 0.000 1.008 142 Y CA -2.306 55.722 58.100 -0.120 0.000 1.139 142 Y CB 0.833 39.228 38.460 -0.109 0.000 1.137 142 Y HN -0.105 nan 8.280 nan 0.000 0.630 143 P HA 0.151 nan 4.420 nan 0.000 0.271 143 P C -0.122 177.186 177.300 0.014 0.000 1.233 143 P CA 0.638 63.732 63.100 -0.010 0.000 0.764 143 P CB 1.280 32.953 31.700 -0.047 0.000 0.825 144 I N 3.831 124.414 120.570 0.023 0.000 2.389 144 I HA 0.204 4.344 4.170 -0.050 0.000 0.288 144 I C 0.368 176.501 176.117 0.026 0.000 0.999 144 I CA -0.746 60.571 61.300 0.027 0.000 1.129 144 I CB 1.397 39.417 38.000 0.032 0.000 1.288 144 I HN 0.094 nan 8.210 nan 0.000 0.444 145 N N 7.224 125.939 118.700 0.026 0.000 3.178 145 N HA 0.216 4.926 4.740 -0.050 0.000 0.300 145 N C -0.537 174.997 175.510 0.039 0.000 1.242 145 N CA 0.122 53.193 53.050 0.035 0.000 1.192 145 N CB 0.172 38.681 38.487 0.036 0.000 1.463 145 N HN 0.633 nan 8.380 nan 0.000 0.539 146 E N -0.918 119.306 120.200 0.040 0.000 2.446 146 E HA 0.362 4.682 4.350 -0.050 0.000 0.276 146 E C -0.771 175.863 176.600 0.057 0.000 0.969 146 E CA -0.970 55.450 56.400 0.035 0.000 0.800 146 E CB 1.967 31.670 29.700 0.004 0.000 1.341 146 E HN -0.127 nan 8.360 nan 0.000 0.460 147 V N 1.977 121.924 119.914 0.055 0.000 2.427 147 V HA 0.220 4.310 4.120 -0.050 0.000 0.268 147 V C 0.277 176.369 176.094 -0.004 0.000 1.046 147 V CA 0.136 62.471 62.300 0.057 0.000 0.970 147 V CB 0.245 32.097 31.823 0.048 0.000 1.001 147 V HN 0.780 nan 8.190 nan 0.000 0.476 148 T N 3.309 117.871 114.554 0.014 0.000 2.907 148 T HA 0.809 5.130 4.350 -0.050 0.000 0.290 148 T C -0.846 173.851 174.700 -0.005 0.000 1.066 148 T CA -0.842 61.259 62.100 0.003 0.000 1.012 148 T CB 2.126 71.014 68.868 0.033 0.000 1.184 148 T HN 0.457 nan 8.240 nan 0.000 0.522 149 L N 1.367 122.580 121.223 -0.017 0.000 2.409 149 L HA 0.778 5.089 4.340 -0.050 0.000 0.272 149 L C -1.876 175.011 176.870 0.030 0.000 0.980 149 L CA -1.109 53.690 54.840 -0.068 0.000 0.826 149 L CB 1.683 43.604 42.059 -0.229 0.000 1.268 149 L HN 0.814 nan 8.230 nan 0.000 0.407 150 F N 5.865 125.773 119.950 -0.071 0.000 2.427 150 F HA 0.677 5.174 4.527 -0.050 0.000 0.348 150 F C -1.432 174.440 175.800 0.120 0.000 1.125 150 F CA -0.540 57.463 58.000 0.005 0.000 0.989 150 F CB 1.124 40.124 39.000 -0.000 0.000 1.165 150 F HN 0.399 nan 8.300 nan 0.000 0.442 151 F N 3.643 123.210 119.950 -0.638 0.000 2.713 151 F HA 0.220 4.719 4.527 -0.048 0.000 0.311 151 F C -0.002 175.534 175.800 -0.441 0.000 1.141 151 F CA -1.112 56.634 58.000 -0.424 0.000 0.939 151 F CB 1.482 40.400 39.000 -0.138 0.000 1.325 151 F HN 0.514 nan 8.300 nan 0.000 0.453 152 N N 2.609 121.096 118.700 -0.355 0.000 2.710 152 N HA -0.279 4.431 4.740 -0.050 0.000 0.249 152 N C -0.510 174.833 175.510 -0.278 0.000 1.059 152 N CA 0.944 53.856 53.050 -0.230 0.000 0.720 152 N CB -1.157 37.305 38.487 -0.041 0.000 0.983 152 N HN 0.632 nan 8.380 nan 0.000 0.544 153 N N -2.607 115.834 118.700 -0.430 0.000 2.782 153 N HA -0.228 4.482 4.740 -0.050 0.000 0.251 153 N C -0.766 174.577 175.510 -0.279 0.000 1.101 153 N CA 1.759 54.624 53.050 -0.308 0.000 0.764 153 N CB -1.115 37.294 38.487 -0.130 0.000 1.122 153 N HN 0.796 nan 8.380 nan 0.000 0.561 154 R N -0.866 119.374 120.500 -0.434 0.000 2.673 154 R HA 0.720 5.030 4.340 -0.050 0.000 0.281 154 R C -0.480 175.703 176.300 -0.195 0.000 0.991 154 R CA -1.000 54.978 56.100 -0.205 0.000 0.896 154 R CB 1.714 31.949 30.300 -0.109 0.000 1.201 154 R HN -0.001 nan 8.270 nan 0.000 0.457 158 G N 2.422 111.168 108.800 -0.090 0.000 2.480 158 G HA2 -0.337 3.593 3.960 -0.050 0.000 0.216 158 G HA3 -0.337 3.593 3.960 -0.050 0.000 0.216 158 G C 0.779 175.598 174.900 -0.135 0.000 1.200 158 G CA 1.161 46.187 45.100 -0.124 0.000 0.782 158 G HN 0.755 nan 8.290 nan 0.000 0.554 159 N N -0.051 118.555 118.700 -0.156 0.000 2.567 159 N HA 0.037 4.747 4.740 -0.050 0.000 0.195 159 N C 1.531 177.002 175.510 -0.065 0.000 1.242 159 N CA 0.233 53.207 53.050 -0.126 0.000 0.884 159 N CB 0.099 38.469 38.487 -0.195 0.000 1.007 159 N HN 0.207 nan 8.380 nan 0.000 0.450 160 R N -0.401 120.062 120.500 -0.061 0.000 2.404 160 R HA 0.175 4.485 4.340 -0.050 0.000 0.237 160 R C 0.197 176.480 176.300 -0.029 0.000 0.907 160 R CA 0.112 56.193 56.100 -0.033 0.000 1.063 160 R CB 0.164 30.449 30.300 -0.026 0.000 1.134 160 R HN 0.401 nan 8.270 nan 0.000 0.529 161 S N 0.731 116.406 115.700 -0.041 0.000 2.617 161 S HA 0.660 5.100 4.470 -0.050 0.000 0.283 161 S C -0.059 174.542 174.600 0.002 0.000 1.189 161 S CA -0.642 57.553 58.200 -0.007 0.000 1.036 161 S CB 2.187 65.373 63.200 -0.022 0.000 1.014 161 S HN 0.064 nan 8.310 nan 0.000 0.522 162 R N 0.358 120.893 120.500 0.058 0.000 2.668 162 R HA 0.394 4.704 4.340 -0.050 0.000 0.272 162 R C -1.305 174.972 176.300 -0.038 0.000 1.019 162 R CA -0.832 55.270 56.100 0.003 0.000 0.894 162 R CB 2.045 32.313 30.300 -0.053 0.000 1.228 162 R HN 0.701 nan 8.270 nan 0.000 0.460 163 K N 1.391 121.655 120.400 -0.226 0.000 2.316 163 K HA 0.082 4.372 4.320 -0.050 0.000 0.289 163 K C 0.540 176.939 176.600 -0.336 0.000 1.070 163 K CA 0.010 55.903 56.287 -0.658 0.000 0.928 163 K CB 0.707 32.806 32.500 -0.669 0.000 1.039 163 K HN 0.733 nan 8.250 nan 0.000 0.480 164 S N 3.175 118.701 115.700 -0.290 0.000 2.460 164 S HA 0.048 4.488 4.470 -0.050 0.000 0.226 164 S C 0.498 175.084 174.600 -0.023 0.000 1.057 164 S CA 0.075 58.227 58.200 -0.080 0.000 0.948 164 S CB -0.104 63.117 63.200 0.035 0.000 0.822 164 S HN 0.652 nan 8.310 nan 0.000 0.512 165 H N 0.551 119.396 119.070 -0.376 0.000 2.622 165 H HA 0.748 5.274 4.556 -0.050 0.000 0.363 165 H C -1.122 174.036 175.328 -0.283 0.000 1.151 165 H CA -0.891 54.943 56.048 -0.356 0.000 1.184 165 H CB 2.101 31.334 29.762 -0.881 0.000 1.643 165 H HN 0.410 nan 8.280 nan 0.000 0.531 166 A N 2.218 125.060 122.820 0.038 0.000 2.414 166 A HA 0.421 4.711 4.320 -0.050 0.000 0.286 166 A C -1.001 176.710 177.584 0.211 0.000 1.073 166 A CA -0.366 51.718 52.037 0.079 0.000 0.727 166 A CB 1.514 20.521 19.000 0.012 0.000 1.215 166 A HN 0.791 nan 8.150 nan 0.000 0.430 167 D N 1.648 122.250 120.400 0.336 0.000 2.295 167 D HA 0.240 4.850 4.640 -0.050 0.000 0.088 167 D C 1.200 177.615 176.300 0.192 0.000 1.406 167 D CA 0.979 55.115 54.000 0.226 0.000 1.347 167 D CB -0.036 40.870 40.800 0.178 0.000 2.470 167 D HN 0.652 nan 8.370 nan 0.000 0.195 168 G N 0.295 109.190 108.800 0.159 0.000 3.959 168 G HA2 0.426 4.357 3.960 -0.050 0.000 0.298 168 G HA3 0.426 4.357 3.960 -0.050 0.000 0.298 168 G C -0.581 174.483 174.900 0.273 0.000 1.211 168 G CA -0.206 44.978 45.100 0.140 0.000 1.001 168 G HN 0.207 nan 8.290 nan 0.000 0.561 169 F N -1.017 118.971 119.950 0.063 0.000 3.015 169 F HA 0.463 4.961 4.527 -0.049 0.000 0.415 169 F C -0.556 175.277 175.800 0.056 0.000 1.185 169 F CA -2.512 55.521 58.000 0.054 0.000 1.188 169 F CB -0.476 38.545 39.000 0.036 0.000 2.558 169 F HN -0.094 nan 8.300 nan 0.000 0.587 170 S N 1.924 117.707 115.700 0.138 0.000 2.552 170 S HA 0.728 5.168 4.470 -0.050 0.000 0.289 170 S C 0.092 174.653 174.600 -0.064 0.000 1.304 170 S CA 0.771 58.961 58.200 -0.017 0.000 1.063 170 S CB 0.200 63.450 63.200 0.085 0.000 0.848 170 S HN 1.499 nan 8.310 nan 0.000 0.499 171 A N 3.938 126.560 122.820 -0.331 0.000 2.574 171 A HA 0.751 5.042 4.320 -0.050 0.000 0.297 171 A C -1.558 175.736 177.584 -0.483 0.000 1.062 171 A CA -0.682 51.201 52.037 -0.256 0.000 0.686 171 A CB 0.875 19.608 19.000 -0.445 0.000 1.285 171 A HN 0.691 nan 8.150 nan 0.000 0.403 172 F N 1.161 121.025 119.950 -0.143 0.000 2.522 172 F HA 0.706 5.202 4.527 -0.051 0.000 0.324 172 F C 0.817 176.555 175.800 -0.103 0.000 1.077 172 F CA -0.018 57.889 58.000 -0.156 0.000 0.944 172 F CB 2.723 41.602 39.000 -0.200 0.000 1.175 172 F HN 0.669 nan 8.300 nan 0.000 0.468 173 S N -0.124 115.624 115.700 0.079 0.000 2.595 173 S HA 0.563 5.004 4.470 -0.050 0.000 0.281 173 S C -0.853 173.766 174.600 0.032 0.000 1.117 173 S CA -0.947 57.273 58.200 0.033 0.000 0.873 173 S CB 1.711 64.909 63.200 -0.002 0.000 1.108 173 S HN 0.483 nan 8.310 nan 0.000 0.477 174 S N 2.178 117.887 115.700 0.014 0.000 2.468 174 S HA 0.415 4.855 4.470 -0.050 0.000 0.190 174 S C -1.677 172.926 174.600 0.004 0.000 1.445 174 S CA -1.851 56.352 58.200 0.005 0.000 1.084 174 S CB 0.127 63.327 63.200 -0.000 0.000 1.175 174 S HN 0.607 nan 8.310 nan 0.000 0.484 175 P HA 0.030 nan 4.420 nan 0.000 0.223 175 P C 0.346 177.652 177.300 0.011 0.000 1.151 175 P CA 0.825 63.929 63.100 0.007 0.000 0.787 175 P CB 0.129 31.834 31.700 0.007 0.000 0.788 176 N N -0.581 118.126 118.700 0.011 0.000 2.234 176 N HA 0.214 4.924 4.740 -0.050 0.000 0.227 176 N C -0.236 175.281 175.510 0.012 0.000 1.151 176 N CA -0.020 53.039 53.050 0.016 0.000 0.865 176 N CB 0.803 39.305 38.487 0.024 0.000 1.066 176 N HN 0.145 nan 8.380 nan 0.000 0.515 177 L N 0.485 121.712 121.223 0.007 0.000 2.611 177 L HA 0.431 4.742 4.340 -0.050 0.000 0.260 177 L C -2.723 174.148 176.870 0.001 0.000 0.924 177 L CA -1.309 53.533 54.840 0.003 0.000 0.901 177 L CB 2.331 44.389 42.059 -0.002 0.000 1.369 177 L HN -0.187 nan 8.230 nan 0.000 0.415 178 P HA 0.234 nan 4.420 nan 0.000 0.269 178 P C -2.565 174.733 177.300 -0.002 0.000 1.217 178 P CA -0.738 62.362 63.100 -0.001 0.000 0.783 178 P CB -0.234 31.465 31.700 -0.000 0.000 0.898 179 P HA 0.024 nan 4.420 nan 0.000 0.265 179 P C 0.776 178.077 177.300 0.001 0.000 1.187 179 P CA 0.393 63.491 63.100 -0.003 0.000 0.766 179 P CB 0.252 31.946 31.700 -0.010 0.000 0.820 180 L N 1.760 122.988 121.223 0.007 0.000 2.275 180 L HA 0.068 4.378 4.340 -0.050 0.000 0.215 180 L C 1.136 178.009 176.870 0.006 0.000 1.119 180 L CA 0.993 55.839 54.840 0.009 0.000 0.790 180 L CB -0.251 41.816 42.059 0.015 0.000 0.919 180 L HN 0.352 nan 8.230 nan 0.000 0.443 181 L N -0.839 120.388 121.223 0.007 0.000 2.666 181 L HA 0.363 4.673 4.340 -0.050 0.000 0.259 181 L C -1.563 175.309 176.870 0.004 0.000 0.919 181 L CA -0.515 54.318 54.840 -0.011 0.000 0.927 181 L CB 2.099 44.148 42.059 -0.017 0.000 1.423 181 L HN -0.188 nan 8.230 nan 0.000 0.426 182 E N 3.356 123.544 120.200 -0.020 0.000 2.183 182 E HA 0.590 4.910 4.350 -0.050 0.000 0.271 182 E C -0.833 175.762 176.600 -0.007 0.000 0.919 182 E CA -0.575 55.818 56.400 -0.012 0.000 0.781 182 E CB 2.291 31.977 29.700 -0.023 0.000 1.140 182 E HN 0.655 nan 8.360 nan 0.000 0.402 183 A N 2.944 125.782 122.820 0.030 0.000 3.047 183 A HA 0.525 4.815 4.320 -0.050 0.000 0.337 183 A C 0.502 178.098 177.584 0.020 0.000 1.143 183 A CA -0.259 51.812 52.037 0.055 0.000 0.905 183 A CB 0.157 19.286 19.000 0.215 0.000 1.088 183 A HN 0.585 nan 8.150 nan 0.000 0.488 184 G N -0.005 108.790 108.800 -0.007 0.000 2.624 184 G HA2 0.334 4.264 3.960 -0.050 0.000 0.217 184 G HA3 0.334 4.264 3.960 -0.050 0.000 0.217 184 G C 1.063 175.955 174.900 -0.013 0.000 1.506 184 G CA 0.110 45.202 45.100 -0.014 0.000 1.072 184 G HN 0.541 nan 8.290 nan 0.000 0.568 185 I N 0.009 120.569 120.570 -0.015 0.000 2.335 185 I HA -0.068 4.072 4.170 -0.050 0.000 0.251 185 I C 0.612 176.722 176.117 -0.012 0.000 1.129 185 I CA 0.794 62.084 61.300 -0.016 0.000 1.402 185 I CB -0.173 37.818 38.000 -0.015 0.000 1.069 185 I HN 0.207 nan 8.210 nan 0.000 0.424 186 N N 0.586 119.281 118.700 -0.009 0.000 2.404 186 N HA 0.298 5.008 4.740 -0.050 0.000 0.297 186 N C -0.683 174.811 175.510 -0.026 0.000 1.163 186 N CA -0.650 52.397 53.050 -0.004 0.000 0.864 186 N CB 1.629 40.118 38.487 0.002 0.000 1.247 186 N HN -0.134 nan 8.380 nan 0.000 0.510 187 I N 1.664 122.204 120.570 -0.049 0.000 2.352 187 I HA 0.137 4.277 4.170 -0.050 0.000 0.290 187 I C 0.224 176.262 176.117 -0.131 0.000 1.036 187 I CA 0.031 61.230 61.300 -0.167 0.000 1.336 187 I CB 0.140 37.865 38.000 -0.458 0.000 1.407 187 I HN 0.230 nan 8.210 nan 0.000 0.497 188 E N 7.325 127.462 120.200 -0.105 0.000 2.165 188 E HA 0.448 4.768 4.350 -0.050 0.000 0.266 188 E C -0.533 176.029 176.600 -0.064 0.000 0.889 188 E CA -0.758 55.607 56.400 -0.059 0.000 0.756 188 E CB 2.559 32.242 29.700 -0.028 0.000 1.131 188 E HN 0.424 nan 8.360 nan 0.000 0.411 189 L N 1.369 122.569 121.223 -0.039 0.000 2.417 189 L HA 0.203 4.513 4.340 -0.050 0.000 0.268 189 L C 1.119 177.987 176.870 -0.002 0.000 1.158 189 L CA -0.222 54.609 54.840 -0.015 0.000 0.819 189 L CB 0.838 42.913 42.059 0.026 0.000 1.112 189 L HN 0.405 nan 8.230 nan 0.000 0.458 190 S N -0.076 115.624 115.700 0.000 0.000 2.608 190 S HA 0.067 4.507 4.470 -0.050 0.000 0.261 190 S C 1.298 175.904 174.600 0.009 0.000 1.314 190 S CA -0.009 58.193 58.200 0.004 0.000 0.992 190 S CB 1.132 64.333 63.200 0.002 0.000 0.935 190 S HN 0.815 nan 8.310 nan 0.000 0.564 191 T N 1.304 115.862 114.554 0.008 0.000 2.770 191 T HA -0.009 4.312 4.350 -0.050 0.000 0.263 191 T C 1.073 175.779 174.700 0.010 0.000 1.039 191 T CA 1.224 63.329 62.100 0.010 0.000 1.142 191 T CB -0.654 68.218 68.868 0.008 0.000 0.868 191 T HN 0.557 nan 8.240 nan 0.000 0.435 192 N N 1.199 119.904 118.700 0.008 0.000 2.362 192 N HA 0.265 4.975 4.740 -0.050 0.000 0.211 192 N C -0.819 174.696 175.510 0.008 0.000 1.170 192 N CA -0.090 52.965 53.050 0.007 0.000 0.828 192 N CB 0.106 38.595 38.487 0.004 0.000 1.034 192 N HN 0.344 nan 8.380 nan 0.000 0.475 193 V N 0.753 120.674 119.914 0.012 0.000 2.439 193 V HA 0.277 4.367 4.120 -0.050 0.000 0.282 193 V C 0.383 176.489 176.094 0.020 0.000 1.039 193 V CA -0.561 61.748 62.300 0.015 0.000 0.913 193 V CB 1.630 33.464 31.823 0.018 0.000 0.983 193 V HN -0.030 nan 8.190 nan 0.000 0.460 194 K N 3.031 123.443 120.400 0.019 0.000 2.221 194 K HA 0.548 4.839 4.320 -0.050 0.000 0.258 194 K C -0.996 175.619 176.600 0.025 0.000 0.944 194 K CA -0.642 55.657 56.287 0.021 0.000 0.823 194 K CB 2.285 34.794 32.500 0.014 0.000 1.113 194 K HN 0.420 nan 8.250 nan 0.000 0.431 195 V N 3.199 123.129 119.914 0.027 0.000 2.461 195 V HA -0.013 4.077 4.120 -0.050 0.000 0.275 195 V C 0.250 176.347 176.094 0.004 0.000 1.047 195 V CA -0.009 62.306 62.300 0.025 0.000 0.955 195 V CB 0.837 32.679 31.823 0.032 0.000 0.988 195 V HN 0.879 nan 8.190 nan 0.000 0.471 196 D N 3.522 123.922 120.400 0.001 0.000 2.803 196 D HA -0.220 4.390 4.640 -0.050 0.000 0.233 196 D C 0.311 176.611 176.300 0.001 0.000 1.182 196 D CA 1.108 55.103 54.000 -0.007 0.000 0.726 196 D CB -0.303 40.482 40.800 -0.026 0.000 0.987 196 D HN 0.840 nan 8.370 nan 0.000 0.412 197 E N 1.195 121.401 120.200 0.009 0.000 2.290 197 E HA 0.163 4.483 4.350 -0.050 0.000 0.277 197 E C -0.161 176.451 176.600 0.019 0.000 1.035 197 E CA -0.458 55.950 56.400 0.013 0.000 0.873 197 E CB 0.541 30.251 29.700 0.015 0.000 1.029 197 E HN 0.134 nan 8.360 nan 0.000 0.419 198 K N 4.974 125.385 120.400 0.018 0.000 2.218 198 K HA 0.300 4.591 4.320 -0.050 0.000 0.276 198 K C -2.112 174.509 176.600 0.036 0.000 1.022 198 K CA -1.294 55.009 56.287 0.026 0.000 0.946 198 K CB 0.732 33.244 32.500 0.020 0.000 1.000 198 K HN 0.437 nan 8.250 nan 0.000 0.468 199 P HA 0.165 nan 4.420 nan 0.000 0.283 199 P C -0.478 176.854 177.300 0.053 0.000 1.271 199 P CA -0.687 62.449 63.100 0.060 0.000 0.841 199 P CB 1.625 33.378 31.700 0.089 0.000 1.122 200 S N -1.122 114.607 115.700 0.048 0.000 2.556 200 S HA 0.432 4.872 4.470 -0.050 0.000 0.216 200 S C 0.874 175.498 174.600 0.041 0.000 0.970 200 S CA 0.167 58.390 58.200 0.039 0.000 0.912 200 S CB -0.305 62.914 63.200 0.032 0.000 0.790 200 S HN 0.761 nan 8.310 nan 0.000 0.504 201 G N 0.221 109.052 108.800 0.051 0.000 2.827 201 G HA2 0.523 4.453 3.960 -0.050 0.000 0.296 201 G HA3 0.523 4.453 3.960 -0.050 0.000 0.296 201 G C -1.768 173.170 174.900 0.063 0.000 1.362 201 G CA -0.804 44.324 45.100 0.047 0.000 0.809 201 G HN 0.213 nan 8.290 nan 0.000 0.522 202 E N -0.390 119.840 120.200 0.050 0.000 2.360 202 E HA 0.298 4.618 4.350 -0.050 0.000 0.269 202 E C -0.727 175.903 176.600 0.051 0.000 1.022 202 E CA -0.551 55.884 56.400 0.058 0.000 0.887 202 E CB 0.627 30.344 29.700 0.029 0.000 0.990 202 E HN 0.306 nan 8.360 nan 0.000 0.426 203 F N 5.136 125.021 119.950 -0.108 0.000 2.504 203 F HA 0.168 4.665 4.527 -0.050 0.000 0.369 203 F C -0.302 175.375 175.800 -0.205 0.000 1.082 203 F CA 0.142 58.005 58.000 -0.227 0.000 1.216 203 F CB 0.255 38.914 39.000 -0.568 0.000 1.108 203 F HN 0.300 nan 8.300 nan 0.000 0.554 204 K N 4.210 124.130 120.400 -0.798 0.000 2.480 204 K HA 0.772 5.062 4.320 -0.050 0.000 0.258 204 K C -2.171 174.002 176.600 -0.711 0.000 0.990 204 K CA -1.182 54.686 56.287 -0.699 0.000 0.857 204 K CB 1.962 34.297 32.500 -0.275 0.000 1.384 204 K HN 0.345 nan 8.250 nan 0.000 0.446 205 V N 2.436 122.105 119.914 -0.407 0.000 2.347 205 V HA 0.231 4.321 4.120 -0.050 0.000 0.280 205 V C -0.666 175.399 176.094 -0.048 0.000 1.021 205 V CA -0.947 61.263 62.300 -0.150 0.000 0.847 205 V CB 1.051 32.857 31.823 -0.028 0.000 0.990 205 V HN 0.724 nan 8.190 nan 0.000 0.444 206 N N 6.623 125.336 118.700 0.022 0.000 2.529 206 N HA 0.369 5.079 4.740 -0.050 0.000 0.278 206 N C -2.398 173.176 175.510 0.108 0.000 1.146 206 N CA -0.887 52.223 53.050 0.101 0.000 0.980 206 N CB 1.647 40.297 38.487 0.271 0.000 1.124 206 N HN 0.411 nan 8.380 nan 0.000 0.458 207 P HA 0.408 nan 4.420 nan 0.000 0.278 207 P C -0.449 176.934 177.300 0.139 0.000 1.258 207 P CA -0.259 62.898 63.100 0.094 0.000 0.811 207 P CB 1.426 33.163 31.700 0.061 0.000 1.063 208 I N 0.281 120.943 120.570 0.154 0.000 2.647 208 I HA 0.385 4.526 4.170 -0.050 0.000 0.295 208 I C 0.029 176.233 176.117 0.144 0.000 1.078 208 I CA -0.430 60.991 61.300 0.201 0.000 1.048 208 I CB 2.521 40.716 38.000 0.325 0.000 1.239 208 I HN 0.438 nan 8.210 nan 0.000 0.421 209 T N 2.298 116.936 114.554 0.141 0.000 2.906 209 T HA 0.596 4.916 4.350 -0.050 0.000 0.295 209 T C -2.903 171.880 174.700 0.139 0.000 1.061 209 T CA -2.367 59.785 62.100 0.087 0.000 1.000 209 T CB 1.842 70.736 68.868 0.044 0.000 1.103 209 T HN 0.103 nan 8.240 nan 0.000 0.486 210 P HA 0.230 nan 4.420 nan 0.000 0.268 210 P C -0.745 176.578 177.300 0.038 0.000 1.204 210 P CA -0.154 63.008 63.100 0.103 0.000 0.768 210 P CB 0.327 32.028 31.700 0.001 0.000 0.842 211 Q N 3.393 123.154 119.800 -0.065 0.000 2.353 211 Q HA 0.344 4.654 4.340 -0.050 0.000 0.268 211 Q C -2.309 173.606 176.000 -0.142 0.000 1.045 211 Q CA -2.140 53.543 55.803 -0.200 0.000 0.811 211 Q CB 1.683 30.170 28.738 -0.419 0.000 1.305 211 Q HN 0.342 nan 8.270 nan 0.000 0.447 212 P HA 0.247 nan 4.420 nan 0.000 0.252 212 P C -0.450 176.821 177.300 -0.049 0.000 1.727 212 P CA 0.093 63.164 63.100 -0.049 0.000 1.134 212 P CB -0.221 31.459 31.700 -0.034 0.000 1.876 213 I N 1.592 122.135 120.570 -0.045 0.000 2.342 213 I HA 0.354 4.494 4.170 -0.050 0.000 0.291 213 I C 1.245 177.370 176.117 0.013 0.000 1.010 213 I CA -0.492 60.797 61.300 -0.020 0.000 1.308 213 I CB 1.450 39.446 38.000 -0.008 0.000 1.400 213 I HN 0.180 nan 8.210 nan 0.000 0.488 214 G N 5.544 114.351 108.800 0.012 0.000 2.372 214 G HA2 0.527 4.457 3.960 -0.050 0.000 0.283 214 G HA3 0.527 4.457 3.960 -0.050 0.000 0.283 214 G C -0.613 174.305 174.900 0.031 0.000 1.177 214 G CA -0.289 44.823 45.100 0.020 0.000 0.842 214 G HN 0.373 nan 8.290 nan 0.000 0.503 215 V N 3.679 123.618 119.914 0.041 0.000 2.417 215 V HA 0.411 4.501 4.120 -0.050 0.000 0.291 215 V C -0.530 175.587 176.094 0.038 0.000 1.024 215 V CA -0.885 61.443 62.300 0.046 0.000 0.861 215 V CB 1.484 33.348 31.823 0.069 0.000 0.985 215 V HN 0.509 nan 8.190 nan 0.000 0.436 216 I N 3.688 124.273 120.570 0.024 0.000 2.418 216 I HA 0.469 4.609 4.170 -0.050 0.000 0.287 216 I C 0.550 176.678 176.117 0.018 0.000 1.008 216 I CA 0.095 61.408 61.300 0.022 0.000 1.104 216 I CB 2.032 40.029 38.000 -0.006 0.000 1.264 216 I HN 0.626 nan 8.210 nan 0.000 0.438 220 P HA 0.248 nan 4.420 nan 0.000 0.256 220 P C 0.889 178.279 177.300 0.149 0.000 1.173 220 P CA 2.474 65.680 63.100 0.177 0.000 0.768 220 P CB 0.375 32.140 31.700 0.109 0.000 0.758 221 G N 3.397 112.231 108.800 0.058 0.000 2.176 221 G HA2 -0.306 3.624 3.960 -0.050 0.000 0.253 221 G HA3 -0.306 3.624 3.960 -0.050 0.000 0.253 221 G C 0.326 175.194 174.900 -0.054 0.000 0.979 221 G CA -0.189 44.934 45.100 0.038 0.000 0.641 221 G HN 0.646 nan 8.290 nan 0.000 0.530 222 I N 2.143 122.532 120.570 -0.302 0.000 2.906 222 I HA 0.284 4.424 4.170 -0.050 0.000 0.302 222 I C 1.043 177.051 176.117 -0.181 0.000 1.220 222 I CA 0.760 61.759 61.300 -0.502 0.000 1.441 222 I CB 0.616 38.108 38.000 -0.846 0.000 1.336 222 I HN 0.312 nan 8.210 nan 0.000 0.565 223 S N 6.932 122.564 115.700 -0.113 0.000 2.545 223 S HA 0.109 4.549 4.470 -0.050 0.000 0.275 223 S C 1.477 176.016 174.600 -0.102 0.000 1.299 223 S CA -0.246 57.896 58.200 -0.097 0.000 1.048 223 S CB 0.638 63.758 63.200 -0.133 0.000 0.938 223 S HN 0.819 nan 8.310 nan 0.000 0.496 224 H N 3.017 122.064 119.070 -0.038 0.000 2.456 224 H HA -0.087 4.435 4.556 -0.056 0.000 0.296 224 H C 1.599 176.913 175.328 -0.022 0.000 1.079 224 H CA 1.701 57.729 56.048 -0.034 0.000 1.322 224 H CB -0.255 29.491 29.762 -0.028 0.000 1.388 224 H HN 0.846 nan 8.280 nan 0.000 0.538 225 E N 1.245 121.122 120.200 -0.539 0.000 2.072 225 E HA -0.096 4.224 4.350 -0.050 0.000 0.191 225 E C 2.359 178.886 176.600 -0.121 0.000 0.985 225 E CA 1.111 57.332 56.400 -0.298 0.000 0.801 225 E CB 0.200 29.681 29.700 -0.364 0.000 0.750 225 E HN 0.278 nan 8.360 nan 0.000 0.452 226 V N 1.390 121.238 119.914 -0.110 0.000 2.295 226 V HA -0.257 3.833 4.120 -0.050 0.000 0.246 226 V C 2.345 178.425 176.094 -0.025 0.000 1.049 226 V CA 1.224 63.499 62.300 -0.043 0.000 1.024 226 V CB -0.389 31.427 31.823 -0.010 0.000 0.648 226 V HN 0.380 nan 8.190 nan 0.000 0.447 227 I N 0.041 120.594 120.570 -0.029 0.000 2.208 227 I HA -0.216 3.924 4.170 -0.050 0.000 0.245 227 I C 2.545 178.662 176.117 0.001 0.000 1.097 227 I CA 1.603 62.897 61.300 -0.011 0.000 1.363 227 I CB -1.328 36.669 38.000 -0.005 0.000 1.051 227 I HN 0.329 nan 8.210 nan 0.000 0.413 228 R N 0.876 121.382 120.500 0.008 0.000 2.075 228 R HA -0.162 4.149 4.340 -0.050 0.000 0.232 228 R C 1.976 178.277 176.300 0.002 0.000 1.126 228 R CA 1.446 57.555 56.100 0.015 0.000 0.963 228 R CB -0.050 30.271 30.300 0.035 0.000 0.858 228 R HN 0.356 nan 8.270 nan 0.000 0.435 229 N N 0.158 118.855 118.700 -0.005 0.000 2.120 229 N HA -0.143 4.567 4.740 -0.050 0.000 0.188 229 N C 1.811 177.320 175.510 -0.002 0.000 1.024 229 N CA 2.064 55.111 53.050 -0.005 0.000 0.852 229 N CB -0.677 37.805 38.487 -0.009 0.000 1.003 229 N HN 0.437 nan 8.380 nan 0.000 0.424 230 T N -1.234 113.320 114.554 0.001 0.000 2.962 230 T HA -0.003 4.317 4.350 -0.050 0.000 0.270 230 T C 1.701 176.402 174.700 0.001 0.000 1.088 230 T CA 0.672 62.774 62.100 0.004 0.000 1.127 230 T CB -0.298 68.576 68.868 0.009 0.000 0.883 230 T HN 0.123 nan 8.240 nan 0.000 0.493 231 L N 0.270 121.492 121.223 -0.001 0.000 2.592 231 L HA 0.414 4.724 4.340 -0.050 0.000 0.227 231 L C 0.708 177.574 176.870 -0.008 0.000 1.127 231 L CA -0.271 54.566 54.840 -0.004 0.000 0.884 231 L CB -0.171 41.886 42.059 -0.004 0.000 1.065 231 L HN 0.253 nan 8.230 nan 0.000 0.457 232 L N 0.284 121.503 121.223 -0.007 0.000 2.461 232 L HA 0.024 4.334 4.340 -0.050 0.000 0.272 232 L C 0.785 177.647 176.870 -0.012 0.000 1.197 232 L CA 0.024 54.858 54.840 -0.010 0.000 0.836 232 L CB 0.314 42.369 42.059 -0.008 0.000 1.105 232 L HN 0.168 nan 8.230 nan 0.000 0.477 233 Q N 3.326 123.117 119.800 -0.015 0.000 2.333 233 Q HA -0.030 4.280 4.340 -0.050 0.000 0.299 233 Q C -1.378 174.613 176.000 -0.015 0.000 1.067 233 Q CA -0.731 55.062 55.803 -0.018 0.000 0.943 233 Q CB 0.630 29.357 28.738 -0.019 0.000 1.233 233 Q HN 0.352 nan 8.270 nan 0.000 0.401 234 P HA 0.024 nan 4.420 nan 0.000 0.249 234 P C -0.475 176.812 177.300 -0.022 0.000 1.229 234 P CA 0.099 63.187 63.100 -0.020 0.000 0.788 234 P CB 0.213 31.901 31.700 -0.020 0.000 1.072 235 V N 3.531 123.434 119.914 -0.019 0.000 2.681 235 V HA -0.110 3.981 4.120 -0.050 0.000 0.306 235 V C 1.620 177.703 176.094 -0.019 0.000 1.077 235 V CA 1.069 63.358 62.300 -0.018 0.000 1.224 235 V CB -0.239 31.577 31.823 -0.011 0.000 0.879 235 V HN 0.367 nan 8.190 nan 0.000 0.494 236 N N 2.836 121.523 118.700 -0.022 0.000 2.181 236 N HA 0.409 5.120 4.740 -0.050 0.000 0.207 236 N C -0.134 175.380 175.510 0.006 0.000 1.182 236 N CA 0.538 53.581 53.050 -0.011 0.000 0.893 236 N CB 1.026 39.502 38.487 -0.019 0.000 1.032 236 N HN 0.708 nan 8.380 nan 0.000 0.513 240 L N 6.469 127.681 121.223 -0.019 0.000 2.272 240 L HA 0.548 4.859 4.340 -0.050 0.000 0.289 240 L C -0.727 176.108 176.870 -0.058 0.000 1.032 240 L CA -0.687 54.125 54.840 -0.046 0.000 0.810 240 L CB 1.345 43.362 42.059 -0.070 0.000 1.205 240 L HN 0.419 nan 8.230 nan 0.000 0.422 241 L N 4.275 125.462 121.223 -0.060 0.000 2.259 241 L HA 0.348 4.658 4.340 -0.050 0.000 0.288 241 L C 0.701 177.471 176.870 -0.166 0.000 1.051 241 L CA -0.241 54.560 54.840 -0.066 0.000 0.824 241 L CB 1.084 43.136 42.059 -0.012 0.000 1.206 241 L HN 0.642 nan 8.230 nan 0.000 0.429 242 T N -1.139 113.285 114.554 -0.217 0.000 2.876 242 T HA 0.627 4.947 4.350 -0.050 0.000 0.277 242 T C -0.088 174.412 174.700 -0.334 0.000 0.997 242 T CA -0.634 61.196 62.100 -0.450 0.000 0.966 242 T CB 0.975 69.648 68.868 -0.325 0.000 1.312 242 T HN 0.016 nan 8.240 nan 0.000 0.598 243 F N 0.409 120.362 119.950 0.006 0.000 2.399 243 F HA 0.642 5.169 4.527 0.001 0.000 0.328 243 F C 1.700 177.503 175.800 0.004 0.000 1.084 243 F CA -0.095 57.910 58.000 0.009 0.000 1.053 243 F CB 0.056 39.063 39.000 0.011 0.000 1.209 243 F HN 1.155 nan 8.300 nan 0.000 0.502 244 G N 0.862 109.791 108.800 0.215 0.000 2.652 244 G HA2 -0.296 3.634 3.960 -0.050 0.000 0.318 244 G HA3 -0.296 3.634 3.960 -0.050 0.000 0.318 244 G C 0.656 175.598 174.900 0.070 0.000 1.295 244 G CA 0.658 45.827 45.100 0.116 0.000 0.999 244 G HN 1.486 nan 8.290 nan 0.000 0.548 245 V N -1.225 118.720 119.914 0.051 0.000 3.570 245 V HA 0.535 4.625 4.120 -0.050 0.000 0.293 245 V C 1.593 177.688 176.094 0.001 0.000 1.237 245 V CA 1.115 63.429 62.300 0.023 0.000 1.226 245 V CB -0.575 31.260 31.823 0.021 0.000 1.028 245 V HN 2.803 nan 8.190 nan 0.000 0.430 246 G N 0.201 109.003 108.800 0.003 0.000 2.155 246 G HA2 -0.186 3.744 3.960 -0.050 0.000 0.135 246 G HA3 -0.186 3.744 3.960 -0.050 0.000 0.135 246 G C -0.354 174.521 174.900 -0.042 0.000 1.023 246 G CA -0.238 44.839 45.100 -0.038 0.000 0.688 246 G HN 0.534 nan 8.290 nan 0.000 0.499 247 N N 1.033 119.734 118.700 0.002 0.000 2.444 247 N HA 0.657 5.367 4.740 -0.050 0.000 0.271 247 N C 0.426 175.917 175.510 -0.033 0.000 1.069 247 N CA 0.781 53.848 53.050 0.029 0.000 0.965 247 N CB 1.679 40.240 38.487 0.124 0.000 1.092 247 N HN 0.726 nan 8.380 nan 0.000 0.476 248 A N 3.003 125.793 122.820 -0.050 0.000 2.299 248 A HA 0.771 5.061 4.320 -0.050 0.000 0.332 248 A C -2.167 175.430 177.584 0.023 0.000 1.131 248 A CA -1.220 50.760 52.037 -0.094 0.000 0.844 248 A CB 0.058 18.989 19.000 -0.114 0.000 1.251 248 A HN 0.436 nan 8.150 nan 0.000 0.486 249 P HA 0.146 nan 4.420 nan 0.000 0.270 249 P C -0.170 177.146 177.300 0.026 0.000 1.223 249 P CA -0.114 63.026 63.100 0.066 0.000 0.785 249 P CB 0.304 32.038 31.700 0.056 0.000 0.923 250 Q N 0.155 119.971 119.800 0.026 0.000 2.253 250 Q HA 0.021 4.331 4.340 -0.050 0.000 0.210 250 Q C 0.140 176.140 176.000 0.001 0.000 0.907 250 Q CA -0.371 55.438 55.803 0.010 0.000 0.948 250 Q CB -0.500 28.245 28.738 0.011 0.000 1.033 250 Q HN 0.213 nan 8.270 nan 0.000 0.471 251 N N 2.017 120.718 118.700 0.001 0.000 2.406 251 N HA 0.066 4.776 4.740 -0.050 0.000 0.265 251 N C -1.978 173.517 175.510 -0.026 0.000 1.203 251 N CA -1.959 51.087 53.050 -0.007 0.000 0.945 251 N CB 1.321 39.811 38.487 0.006 0.000 1.165 251 N HN 0.031 nan 8.380 nan 0.000 0.485 252 P HA -0.065 nan 4.420 nan 0.000 0.218 252 P C 0.613 177.862 177.300 -0.084 0.000 1.149 252 P CA 1.144 64.213 63.100 -0.051 0.000 0.817 252 P CB 0.387 32.059 31.700 -0.047 0.000 0.785 253 E N -0.453 119.666 120.200 -0.135 0.000 2.047 253 E HA -0.148 4.172 4.350 -0.050 0.000 0.191 253 E C 1.984 178.489 176.600 -0.160 0.000 0.987 253 E CA 0.703 56.947 56.400 -0.260 0.000 0.799 253 E CB -0.704 28.640 29.700 -0.594 0.000 0.752 253 E HN 0.181 nan 8.360 nan 0.000 0.449 254 L N 1.076 122.263 121.223 -0.060 0.000 1.970 254 L HA -0.225 4.085 4.340 -0.050 0.000 0.212 254 L C 2.305 179.164 176.870 -0.019 0.000 1.071 254 L CA 1.319 56.165 54.840 0.010 0.000 0.751 254 L CB -0.215 41.852 42.059 0.013 0.000 0.889 254 L HN 0.169 nan 8.230 nan 0.000 0.432 255 L N -0.158 121.047 121.223 -0.031 0.000 2.081 255 L HA -0.264 4.046 4.340 -0.050 0.000 0.212 255 L C 2.782 179.633 176.870 -0.032 0.000 1.080 255 L CA 1.256 56.078 54.840 -0.031 0.000 0.754 255 L CB -0.900 41.142 42.059 -0.030 0.000 0.893 255 L HN 0.455 nan 8.230 nan 0.000 0.433 256 A N -0.994 121.799 122.820 -0.045 0.000 1.930 256 A HA -0.181 4.109 4.320 -0.050 0.000 0.217 256 A C 2.226 179.791 177.584 -0.032 0.000 1.175 256 A CA 1.011 53.021 52.037 -0.046 0.000 0.627 256 A CB -0.262 18.697 19.000 -0.068 0.000 0.815 256 A HN 0.365 nan 8.150 nan 0.000 0.443 257 Q N -0.065 119.722 119.800 -0.021 0.000 2.124 257 Q HA -0.087 4.223 4.340 -0.050 0.000 0.202 257 Q C 2.120 178.116 176.000 -0.006 0.000 0.977 257 Q CA 1.232 57.035 55.803 0.001 0.000 0.850 257 Q CB -0.512 28.248 28.738 0.036 0.000 0.901 257 Q HN 0.734 nan 8.270 nan 0.000 0.429 258 L N 0.388 121.604 121.223 -0.011 0.000 2.056 258 L HA -0.137 4.173 4.340 -0.050 0.000 0.207 258 L C 2.584 179.447 176.870 -0.011 0.000 1.078 258 L CA 1.111 55.945 54.840 -0.011 0.000 0.749 258 L CB -0.406 41.644 42.059 -0.016 0.000 0.901 258 L HN 0.172 nan 8.230 nan 0.000 0.433 259 K N 0.476 120.867 120.400 -0.015 0.000 2.097 259 K HA -0.154 4.136 4.320 -0.050 0.000 0.205 259 K C 2.159 178.743 176.600 -0.026 0.000 1.050 259 K CA 1.143 57.421 56.287 -0.015 0.000 0.938 259 K CB -0.022 32.468 32.500 -0.017 0.000 0.718 259 K HN 0.241 nan 8.250 nan 0.000 0.442 260 A N 1.494 124.298 122.820 -0.027 0.000 1.851 260 A HA -0.184 4.106 4.320 -0.050 0.000 0.216 260 A C 2.374 179.931 177.584 -0.045 0.000 1.195 260 A CA 2.231 54.247 52.037 -0.034 0.000 0.622 260 A CB -1.227 17.758 19.000 -0.026 0.000 0.831 260 A HN 0.483 nan 8.150 nan 0.000 0.444 261 A N 0.247 123.047 122.820 -0.034 0.000 1.894 261 A HA -0.312 3.979 4.320 -0.050 0.000 0.220 261 A C 2.600 180.143 177.584 -0.068 0.000 1.237 261 A CA 3.755 55.769 52.037 -0.039 0.000 0.660 261 A CB -1.449 17.540 19.000 -0.018 0.000 0.835 261 A HN 1.323 nan 8.150 nan 0.000 0.461 262 S N -1.147 114.524 115.700 -0.047 0.000 2.383 262 S HA -0.157 4.283 4.470 -0.050 0.000 0.227 262 S C 1.666 176.150 174.600 -0.193 0.000 1.026 262 S CA 1.433 59.594 58.200 -0.065 0.000 0.981 262 S CB -0.412 62.821 63.200 0.056 0.000 0.818 262 S HN 0.486 nan 8.310 nan 0.000 0.472 263 E N 1.712 121.838 120.200 -0.123 0.000 2.130 263 E HA -0.062 4.258 4.350 -0.050 0.000 0.196 263 E C 2.091 178.579 176.600 -0.186 0.000 0.998 263 E CA 1.045 57.364 56.400 -0.135 0.000 0.806 263 E CB -0.363 29.291 29.700 -0.078 0.000 0.738 263 E HN 0.606 nan 8.360 nan 0.000 0.459 264 R N -1.223 119.173 120.500 -0.174 0.000 2.313 264 R HA 0.081 4.391 4.340 -0.050 0.000 0.199 264 R C 0.941 177.098 176.300 -0.238 0.000 0.958 264 R CA 0.661 56.661 56.100 -0.166 0.000 1.047 264 R CB 0.314 30.550 30.300 -0.107 0.000 0.955 264 R HN 0.269 nan 8.270 nan 0.000 0.481 265 G N -0.105 108.440 108.800 -0.425 0.000 2.134 265 G HA2 -0.205 3.725 3.960 -0.050 0.000 0.209 265 G HA3 -0.205 3.725 3.960 -0.050 0.000 0.209 265 G C -0.187 174.571 174.900 -0.236 0.000 0.993 265 G CA -0.220 44.530 45.100 -0.584 0.000 0.669 265 G HN 0.104 nan 8.290 nan 0.000 0.519 266 V N 2.750 122.588 119.914 -0.127 0.000 2.406 266 V HA 0.396 4.486 4.120 -0.050 0.000 0.272 266 V C 1.028 177.235 176.094 0.188 0.000 1.043 266 V CA -0.967 61.354 62.300 0.034 0.000 0.915 266 V CB 1.324 33.145 31.823 -0.003 0.000 0.988 266 V HN 0.255 nan 8.190 nan 0.000 0.466 267 I N 5.912 126.622 120.570 0.234 0.000 2.471 267 I HA 0.190 4.330 4.170 -0.050 0.000 0.286 267 I C 0.059 176.226 176.117 0.084 0.000 1.079 267 I CA 0.421 61.830 61.300 0.182 0.000 1.398 267 I CB 1.208 39.246 38.000 0.063 0.000 1.403 267 I HN 0.291 nan 8.210 nan 0.000 0.530 268 V N 7.740 127.694 119.914 0.066 0.000 2.444 268 V HA 0.444 4.534 4.120 -0.050 0.000 0.294 268 V C -0.034 176.064 176.094 0.007 0.000 1.022 268 V CA -0.698 61.619 62.300 0.028 0.000 0.850 268 V CB 2.182 34.019 31.823 0.023 0.000 0.992 268 V HN 0.431 nan 8.190 nan 0.000 0.426 269 V N 3.118 123.030 119.914 -0.003 0.000 2.555 269 V HA 0.527 4.617 4.120 -0.050 0.000 0.302 269 V C -0.187 175.890 176.094 -0.028 0.000 1.038 269 V CA -0.821 61.471 62.300 -0.014 0.000 0.887 269 V CB 2.036 33.859 31.823 -0.000 0.000 0.991 269 V HN 0.820 nan 8.190 nan 0.000 0.434 270 N N 4.169 122.838 118.700 -0.051 0.000 2.439 270 N HA 0.503 5.214 4.740 -0.050 0.000 0.249 270 N C -1.080 174.393 175.510 -0.062 0.000 1.003 270 N CA -0.186 52.823 53.050 -0.068 0.000 0.942 270 N CB 0.591 39.023 38.487 -0.091 0.000 1.115 270 N HN 0.678 nan 8.380 nan 0.000 0.505 271 L N 1.051 122.248 121.223 -0.043 0.000 2.330 271 L HA 0.456 4.766 4.340 -0.050 0.000 0.271 271 L C 0.898 177.749 176.870 -0.031 0.000 1.013 271 L CA -0.958 53.867 54.840 -0.025 0.000 0.816 271 L CB 1.862 43.921 42.059 0.001 0.000 1.287 271 L HN 0.376 nan 8.230 nan 0.000 0.435 272 T N -0.211 114.336 114.554 -0.012 0.000 2.913 272 T HA 0.076 4.397 4.350 -0.050 0.000 0.297 272 T C 0.814 175.525 174.700 0.018 0.000 1.029 272 T CA 0.012 62.113 62.100 0.001 0.000 1.104 272 T CB 0.936 69.816 68.868 0.021 0.000 0.964 272 T HN 0.649 nan 8.240 nan 0.000 0.532 273 Q N 1.169 120.993 119.800 0.039 0.000 2.369 273 Q HA 0.054 4.364 4.340 -0.050 0.000 0.206 273 Q C 0.581 176.619 176.000 0.064 0.000 0.963 273 Q CA 0.370 56.212 55.803 0.065 0.000 0.894 273 Q CB 0.005 28.818 28.738 0.125 0.000 0.965 273 Q HN 0.669 nan 8.270 nan 0.000 0.475 274 C N 0.618 119.955 119.300 0.061 0.000 2.601 274 C HA 0.062 4.492 4.460 -0.050 0.000 0.409 274 C C 1.895 176.904 174.990 0.033 0.000 1.293 274 C CA -0.842 58.205 59.018 0.048 0.000 2.101 274 C CB 0.107 27.876 27.740 0.049 0.000 2.639 274 C HN 0.440 nan 8.230 nan 0.000 0.592 275 L N 3.099 124.337 121.223 0.025 0.000 2.017 275 L HA 0.077 4.387 4.340 -0.050 0.000 0.208 275 L C 1.253 178.133 176.870 0.018 0.000 1.073 275 L CA 2.046 56.896 54.840 0.015 0.000 0.745 275 L CB -0.559 41.505 42.059 0.008 0.000 0.894 275 L HN 0.824 nan 8.230 nan 0.000 0.432 276 A N -1.125 121.707 122.820 0.021 0.000 2.288 276 A HA 0.718 5.008 4.320 -0.050 0.000 0.320 276 A C -0.062 177.539 177.584 0.028 0.000 1.217 276 A CA 0.186 52.237 52.037 0.023 0.000 0.840 276 A CB 0.530 19.542 19.000 0.021 0.000 1.179 276 A HN 0.536 nan 8.150 nan 0.000 0.504 277 G N 1.039 109.858 108.800 0.031 0.000 2.341 277 G HA2 0.417 4.347 3.960 -0.050 0.000 0.300 277 G HA3 0.417 4.347 3.960 -0.050 0.000 0.300 277 G C -1.332 173.592 174.900 0.040 0.000 1.706 277 G CA -0.813 44.308 45.100 0.035 0.000 0.916 277 G HN 0.833 nan 8.290 nan 0.000 0.716 278 K N 1.776 122.202 120.400 0.044 0.000 2.274 278 K HA 0.675 4.965 4.320 -0.050 0.000 0.262 278 K C 0.241 176.854 176.600 0.022 0.000 0.961 278 K CA -0.674 55.646 56.287 0.055 0.000 0.833 278 K CB 1.798 34.349 32.500 0.085 0.000 1.102 278 K HN 0.378 nan 8.250 nan 0.000 0.436 279 V N 4.349 124.255 119.914 -0.014 0.000 2.655 279 V HA 0.051 4.141 4.120 -0.050 0.000 0.300 279 V C 0.385 176.419 176.094 -0.100 0.000 1.044 279 V CA 0.020 62.276 62.300 -0.074 0.000 1.095 279 V CB 0.654 32.398 31.823 -0.133 0.000 0.952 279 V HN 0.872 nan 8.190 nan 0.000 0.485 288 C N 1.782 121.078 119.300 -0.006 0.000 2.319 288 C HA 0.775 5.205 4.460 -0.050 0.000 0.335 288 C C 1.851 176.834 174.990 -0.012 0.000 1.274 288 C CA 0.434 59.447 59.018 -0.010 0.000 1.806 288 C CB 0.677 28.407 27.740 -0.015 0.000 2.329 288 C HN 1.037 nan 8.230 nan 0.000 0.524 289 A N 4.542 127.355 122.820 -0.012 0.000 1.969 289 A HA 0.022 4.313 4.320 -0.050 0.000 0.218 289 A C 1.921 179.495 177.584 -0.017 0.000 1.169 289 A CA 1.319 53.348 52.037 -0.013 0.000 0.635 289 A CB -0.406 18.587 19.000 -0.012 0.000 0.810 289 A HN 0.944 nan 8.150 nan 0.000 0.445 290 L N -0.873 120.336 121.223 -0.023 0.000 2.056 290 L HA -0.146 4.164 4.340 -0.050 0.000 0.207 290 L C 3.104 179.961 176.870 -0.022 0.000 1.078 290 L CA 0.957 55.780 54.840 -0.027 0.000 0.749 290 L CB -0.512 41.523 42.059 -0.040 0.000 0.901 290 L HN 0.422 nan 8.230 nan 0.000 0.433 291 A N 0.111 122.918 122.820 -0.022 0.000 1.908 291 A HA -0.246 4.044 4.320 -0.050 0.000 0.218 291 A C 1.847 179.429 177.584 -0.004 0.000 1.181 291 A CA 2.109 54.137 52.037 -0.015 0.000 0.627 291 A CB -0.541 18.450 19.000 -0.015 0.000 0.818 291 A HN 0.394 nan 8.150 nan 0.000 0.445 292 D N 0.129 120.526 120.400 -0.005 0.000 2.219 292 D HA 0.017 4.627 4.640 -0.050 0.000 0.205 292 D C 1.931 178.231 176.300 -0.001 0.000 0.970 292 D CA 1.268 55.267 54.000 -0.002 0.000 0.851 292 D CB -0.411 40.386 40.800 -0.004 0.000 0.943 292 D HN 0.461 nan 8.370 nan 0.000 0.488 293 A N -0.158 122.659 122.820 -0.005 0.000 2.209 293 A HA 0.325 4.615 4.320 -0.050 0.000 0.212 293 A C 1.913 179.502 177.584 0.008 0.000 1.158 293 A CA 1.417 53.451 52.037 -0.005 0.000 0.742 293 A CB -0.271 18.721 19.000 -0.013 0.000 0.790 293 A HN 0.299 nan 8.150 nan 0.000 0.472 294 G N -2.207 106.603 108.800 0.018 0.000 2.195 294 G HA2 -0.193 3.738 3.960 -0.050 0.000 0.224 294 G HA3 -0.193 3.738 3.960 -0.050 0.000 0.224 294 G C 0.227 175.150 174.900 0.038 0.000 0.990 294 G CA 0.010 45.137 45.100 0.045 0.000 0.639 294 G HN 0.732 nan 8.290 nan 0.000 0.514 295 V N 2.718 122.638 119.914 0.010 0.000 2.715 295 V HA 0.515 4.605 4.120 -0.050 0.000 0.299 295 V C 1.138 177.220 176.094 -0.021 0.000 1.054 295 V CA 0.493 62.789 62.300 -0.006 0.000 1.077 295 V CB 1.053 32.860 31.823 -0.027 0.000 0.972 295 V HN 0.623 nan 8.190 nan 0.000 0.484 296 I N 1.319 121.872 120.570 -0.028 0.000 2.863 296 I HA 0.717 4.857 4.170 -0.050 0.000 0.311 296 I C 0.085 176.151 176.117 -0.086 0.000 1.026 296 I CA -0.508 60.766 61.300 -0.044 0.000 1.077 296 I CB 2.046 40.031 38.000 -0.025 0.000 1.262 296 I HN 0.490 nan 8.210 nan 0.000 0.461 297 S N 1.476 117.081 115.700 -0.158 0.000 2.537 297 S HA 0.551 4.991 4.470 -0.050 0.000 0.275 297 S C 0.709 175.181 174.600 -0.214 0.000 1.272 297 S CA -0.155 57.854 58.200 -0.318 0.000 1.050 297 S CB 0.955 63.692 63.200 -0.772 0.000 0.961 297 S HN 0.952 nan 8.310 nan 0.000 0.496 298 G N 2.578 111.303 108.800 -0.125 0.000 3.337 298 G HA2 0.329 4.260 3.960 -0.050 0.000 0.246 298 G HA3 0.329 4.260 3.960 -0.050 0.000 0.246 298 G C 0.093 175.087 174.900 0.156 0.000 1.131 298 G CA -0.182 44.958 45.100 0.066 0.000 0.773 298 G HN 0.834 nan 8.290 nan 0.000 0.544 299 Y N 1.057 121.363 120.300 0.011 0.000 2.835 299 Y HA -0.357 4.174 4.550 -0.033 0.000 0.470 299 Y C 1.379 177.288 175.900 0.015 0.000 1.154 299 Y CA 1.608 59.716 58.100 0.014 0.000 2.680 299 Y CB -1.043 37.427 38.460 0.017 0.000 1.184 299 Y HN 0.453 nan 8.280 nan 0.000 0.622 303 P HA -0.045 nan 4.420 nan 0.000 0.216 303 P C 1.119 178.433 177.300 0.023 0.000 1.150 303 P CA 1.290 64.406 63.100 0.027 0.000 0.843 303 P CB 0.065 31.784 31.700 0.031 0.000 0.787 304 E N -0.530 119.602 120.200 -0.113 0.000 2.150 304 E HA -0.093 4.227 4.350 -0.050 0.000 0.193 304 E C 2.093 178.695 176.600 0.003 0.000 0.985 304 E CA 1.380 57.660 56.400 -0.200 0.000 0.814 304 E CB -0.926 28.460 29.700 -0.524 0.000 0.752 304 E HN 0.186 nan 8.360 nan 0.000 0.466 305 A N 0.947 123.786 122.820 0.033 0.000 1.898 305 A HA 0.091 4.381 4.320 -0.050 0.000 0.214 305 A C 2.350 180.015 177.584 0.135 0.000 1.183 305 A CA 1.325 53.448 52.037 0.143 0.000 0.622 305 A CB -0.705 18.386 19.000 0.150 0.000 0.824 305 A HN 0.273 nan 8.150 nan 0.000 0.444 306 A N -0.298 122.579 122.820 0.094 0.000 1.908 306 A HA -0.108 4.182 4.320 -0.050 0.000 0.218 306 A C 2.160 179.797 177.584 0.089 0.000 1.181 306 A CA 1.782 53.863 52.037 0.072 0.000 0.627 306 A CB -0.629 18.414 19.000 0.071 0.000 0.818 306 A HN 0.619 nan 8.150 nan 0.000 0.445 307 L N -0.739 120.582 121.223 0.163 0.000 2.093 307 L HA 0.005 4.315 4.340 -0.050 0.000 0.208 307 L C 2.697 179.773 176.870 0.344 0.000 1.085 307 L CA 1.848 56.858 54.840 0.283 0.000 0.755 307 L CB -0.414 41.864 42.059 0.366 0.000 0.904 307 L HN 0.336 nan 8.230 nan 0.000 0.435 308 A N -0.803 122.135 122.820 0.198 0.000 1.929 308 A HA -0.213 4.077 4.320 -0.050 0.000 0.216 308 A C 2.412 179.980 177.584 -0.026 0.000 1.176 308 A CA 1.742 53.857 52.037 0.130 0.000 0.628 308 A CB -0.485 18.587 19.000 0.120 0.000 0.816 308 A HN 0.426 nan 8.150 nan 0.000 0.444 309 K N -0.506 119.699 120.400 -0.325 0.000 2.103 309 K HA 0.030 4.320 4.320 -0.050 0.000 0.204 309 K C 1.830 178.317 176.600 -0.190 0.000 1.052 309 K CA 0.873 56.715 56.287 -0.742 0.000 0.945 309 K CB -0.235 31.824 32.500 -0.735 0.000 0.722 309 K HN 0.454 nan 8.250 nan 0.000 0.443 310 L N -0.082 121.119 121.223 -0.037 0.000 2.005 310 L HA -0.189 4.121 4.340 -0.050 0.000 0.207 310 L C 2.199 179.084 176.870 0.026 0.000 1.072 310 L CA 1.504 56.337 54.840 -0.012 0.000 0.744 310 L CB -0.464 41.593 42.059 -0.004 0.000 0.895 310 L HN 0.270 nan 8.230 nan 0.000 0.433 311 H N -1.982 117.133 119.070 0.074 0.000 2.390 311 H HA -0.266 4.260 4.556 -0.049 0.000 0.298 311 H C 1.840 177.237 175.328 0.115 0.000 1.106 311 H CA 2.296 58.419 56.048 0.126 0.000 1.297 311 H CB -0.274 29.649 29.762 0.269 0.000 1.375 311 H HN 0.364 nan 8.280 nan 0.000 0.509 312 Y N 0.699 121.055 120.300 0.094 0.000 2.163 312 Y HA -0.150 4.368 4.550 -0.053 0.000 0.288 312 Y C 2.014 177.909 175.900 -0.008 0.000 1.136 312 Y CA 1.295 59.414 58.100 0.031 0.000 1.147 312 Y CB -0.558 37.870 38.460 -0.053 0.000 0.987 312 Y HN 0.103 nan 8.280 nan 0.000 0.509 313 L N -0.354 120.692 121.223 -0.295 0.000 2.005 313 L HA -0.203 4.107 4.340 -0.050 0.000 0.207 313 L C 2.492 179.227 176.870 -0.224 0.000 1.072 313 L CA 1.405 56.017 54.840 -0.381 0.000 0.744 313 L CB -0.729 41.202 42.059 -0.215 0.000 0.895 313 L HN 0.268 nan 8.230 nan 0.000 0.433 314 L N -0.771 120.377 121.223 -0.125 0.000 2.191 314 L HA -0.170 4.140 4.340 -0.050 0.000 0.212 314 L C 2.511 179.339 176.870 -0.071 0.000 1.103 314 L CA 0.799 55.586 54.840 -0.088 0.000 0.769 314 L CB -0.489 41.520 42.059 -0.082 0.000 0.908 314 L HN 0.183 nan 8.230 nan 0.000 0.438 315 S N -0.794 114.873 115.700 -0.055 0.000 2.481 315 S HA -0.132 4.309 4.470 -0.050 0.000 0.231 315 S C 1.611 176.175 174.600 -0.059 0.000 0.996 315 S CA 0.768 58.954 58.200 -0.023 0.000 0.942 315 S CB -0.132 63.097 63.200 0.047 0.000 0.768 315 S HN 0.512 nan 8.310 nan 0.000 0.520 316 Q N 1.155 120.881 119.800 -0.124 0.000 2.322 316 Q HA 0.180 4.490 4.340 -0.050 0.000 0.203 316 Q C -0.530 175.422 176.000 -0.081 0.000 0.923 316 Q CA -0.366 55.368 55.803 -0.115 0.000 0.949 316 Q CB -0.030 28.597 28.738 -0.186 0.000 1.039 316 Q HN 0.333 nan 8.270 nan 0.000 0.496 317 N N 0.947 119.609 118.700 -0.064 0.000 2.705 317 N HA -0.190 4.520 4.740 -0.050 0.000 0.255 317 N C -0.944 174.542 175.510 -0.040 0.000 1.008 317 N CA 0.934 53.959 53.050 -0.042 0.000 0.742 317 N CB -1.544 36.926 38.487 -0.029 0.000 0.906 317 N HN 0.308 nan 8.380 nan 0.000 0.541 318 L N -0.518 120.674 121.223 -0.051 0.000 2.400 318 L HA 0.422 4.732 4.340 -0.050 0.000 0.264 318 L C 1.303 178.162 176.870 -0.018 0.000 1.061 318 L CA -0.964 53.849 54.840 -0.045 0.000 0.799 318 L CB 0.724 42.739 42.059 -0.074 0.000 1.240 318 L HN 0.238 nan 8.230 nan 0.000 0.461 319 S N -0.882 114.814 115.700 -0.007 0.000 2.573 319 S HA -0.063 4.377 4.470 -0.050 0.000 0.277 319 S C 0.851 175.477 174.600 0.043 0.000 1.346 319 S CA -0.194 58.024 58.200 0.030 0.000 1.034 319 S CB 0.244 63.461 63.200 0.030 0.000 0.879 319 S HN 0.594 nan 8.310 nan 0.000 0.528 320 Y N 1.831 122.113 120.300 -0.030 0.000 2.114 320 Y HA -0.198 4.313 4.550 -0.065 0.000 0.282 320 Y C 2.253 178.139 175.900 -0.023 0.000 1.165 320 Y CA 2.437 60.520 58.100 -0.028 0.000 1.148 320 Y CB -0.352 38.094 38.460 -0.024 0.000 0.972 320 Y HN 0.760 nan 8.280 nan 0.000 0.504 321 E N 0.322 120.487 120.200 -0.058 0.000 2.110 321 E HA -0.237 4.083 4.350 -0.050 0.000 0.193 321 E C 2.130 178.635 176.600 -0.159 0.000 0.988 321 E CA 1.446 57.752 56.400 -0.156 0.000 0.804 321 E CB -0.333 29.361 29.700 -0.010 0.000 0.745 321 E HN 0.744 nan 8.360 nan 0.000 0.458 322 E N 0.649 120.790 120.200 -0.099 0.000 2.047 322 E HA -0.129 4.191 4.350 -0.050 0.000 0.191 322 E C 2.157 178.687 176.600 -0.118 0.000 0.987 322 E CA 1.049 57.397 56.400 -0.087 0.000 0.799 322 E CB 0.192 29.857 29.700 -0.058 0.000 0.752 322 E HN -0.023 nan 8.360 nan 0.000 0.449 323 V N 1.546 121.374 119.914 -0.144 0.000 2.332 323 V HA -0.283 3.808 4.120 -0.050 0.000 0.248 323 V C 2.514 178.499 176.094 -0.182 0.000 1.055 323 V CA 2.222 64.432 62.300 -0.151 0.000 1.038 323 V CB -0.560 31.183 31.823 -0.132 0.000 0.651 323 V HN 0.291 nan 8.190 nan 0.000 0.450 324 K N 0.107 120.325 120.400 -0.304 0.000 2.097 324 K HA -0.161 4.129 4.320 -0.050 0.000 0.206 324 K C 2.153 178.661 176.600 -0.154 0.000 1.049 324 K CA 1.529 57.636 56.287 -0.301 0.000 0.933 324 K CB -0.275 31.912 32.500 -0.521 0.000 0.717 324 K HN 0.441 nan 8.250 nan 0.000 0.442 325 A N 1.367 124.110 122.820 -0.129 0.000 1.897 325 A HA -0.043 4.247 4.320 -0.050 0.000 0.215 325 A C 0.869 178.433 177.584 -0.033 0.000 1.181 325 A CA 0.837 52.836 52.037 -0.063 0.000 0.620 325 A CB -0.163 18.805 19.000 -0.054 0.000 0.821 325 A HN 0.215 nan 8.150 nan 0.000 0.443 329 Q N 1.012 120.822 119.800 0.016 0.000 2.274 329 Q HA 0.407 4.717 4.340 -0.050 0.000 0.260 329 Q C -0.315 175.693 176.000 0.014 0.000 0.974 329 Q CA -0.433 55.368 55.803 -0.003 0.000 0.876 329 Q CB 2.390 31.137 28.738 0.014 0.000 1.297 329 Q HN -0.015 nan 8.270 nan 0.000 0.446 330 V N 4.803 124.710 119.914 -0.012 0.000 2.405 330 V HA 0.062 4.153 4.120 -0.050 0.000 0.264 330 V C 1.323 177.449 176.094 0.054 0.000 1.048 330 V CA 0.294 62.601 62.300 0.013 0.000 0.966 330 V CB -0.152 31.652 31.823 -0.032 0.000 1.015 330 V HN 0.668 nan 8.190 nan 0.000 0.477 331 L N 4.145 125.442 121.223 0.124 0.000 2.408 331 L HA 0.321 4.631 4.340 -0.050 0.000 0.215 331 L C 1.399 178.304 176.870 0.058 0.000 1.081 331 L CA 0.377 55.300 54.840 0.139 0.000 0.840 331 L CB 0.029 42.249 42.059 0.268 0.000 1.002 331 L HN 0.494 nan 8.230 nan 0.000 0.468 332 R N 0.076 120.578 120.500 0.003 0.000 2.559 332 R HA 0.252 4.563 4.340 -0.050 0.000 0.448 332 R C 0.510 176.732 176.300 -0.129 0.000 0.953 332 R CA 0.472 56.483 56.100 -0.147 0.000 1.086 332 R CB 0.786 30.804 30.300 -0.469 0.000 1.491 332 R HN 0.234 nan 8.270 nan 0.000 0.597 333 G N 2.067 110.836 108.800 -0.053 0.000 2.179 333 G HA2 -0.318 3.612 3.960 -0.050 0.000 0.257 333 G HA3 -0.318 3.612 3.960 -0.050 0.000 0.257 333 G C 0.295 175.173 174.900 -0.037 0.000 1.010 333 G CA 0.949 46.023 45.100 -0.043 0.000 0.736 333 G HN 0.475 nan 8.290 nan 0.000 0.513 337 L N 0.000 121.116 121.223 -0.178 0.000 2.949 337 L HA 0.000 4.310 4.340 -0.050 0.000 0.249 337 L CA 0.000 54.656 54.840 -0.307 0.000 0.813 337 L CB 0.000 41.826 42.059 -0.388 0.000 0.961 337 L HN 0.000 nan 8.230 nan 0.000 0.502