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 1hdc_1_D DATA FIRST_RESID 2 DATA SEQUENCE NDLSGKTVII TGGARGLGAE AARQAVAAGA RVVLADVLDE EGAATARELG DATA SEQUENCE DAARYQHLDV TIEEDWQRVV AYAREEFGSV DGLVNNAGIS TGMFLETESV DATA SEQUENCE ERFRKVVEIN LTGVFIGMKT VIPAMKDAGG GSIVNISSAA GLMGLALTSS DATA SEQUENCE YGASKWGVRG LSKLAAVELG TDRIRVNSVH PGMTYTPMTA ETGIRQGEGN DATA SEQUENCE YPNTPMGRVG XEPGEIAGAV VKLLSDTSSY VTGAELAVDG GWTTGPTVKY DATA SEQUENCE VMGQ 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.510 175.510 0.000 0.000 1.280 2 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 2 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 3 D N 2.012 122.412 120.400 -0.001 0.000 2.513 3 D HA 0.282 4.917 4.640 -0.009 0.000 0.295 3 D C -0.139 176.158 176.300 -0.005 0.000 1.202 3 D CA -0.181 53.818 54.000 -0.001 0.000 0.849 3 D CB 0.475 41.275 40.800 -0.000 0.000 1.116 3 D HN 0.498 nan 8.370 nan 0.000 0.502 4 L N -1.379 119.841 121.223 -0.006 0.000 2.431 4 L HA 0.843 5.177 4.340 -0.009 0.000 0.260 4 L C -0.207 176.655 176.870 -0.013 0.000 1.098 4 L CA -0.159 54.675 54.840 -0.010 0.000 0.800 4 L CB 1.491 43.544 42.059 -0.009 0.000 1.210 4 L HN -0.120 nan 8.230 nan 0.000 0.465 5 S N 0.445 116.133 115.700 -0.019 0.000 2.609 5 S HA 0.518 4.982 4.470 -0.009 0.000 0.250 5 S C 0.049 174.629 174.600 -0.032 0.000 1.112 5 S CA -0.252 57.933 58.200 -0.026 0.000 1.102 5 S CB 1.165 64.345 63.200 -0.032 0.000 1.124 5 S HN 1.087 nan 8.310 nan 0.000 0.460 6 G N 2.918 111.701 108.800 -0.027 0.000 4.084 6 G HA2 0.386 4.341 3.960 -0.009 0.000 0.293 6 G HA3 0.386 4.341 3.960 -0.009 0.000 0.293 6 G C 0.131 175.010 174.900 -0.035 0.000 1.303 6 G CA -0.496 44.587 45.100 -0.029 0.000 1.289 6 G HN 0.569 nan 8.290 nan 0.000 0.609 7 K N -1.508 118.861 120.400 -0.052 0.000 2.197 7 K HA 0.755 5.070 4.320 -0.009 0.000 0.247 7 K C -1.272 175.261 176.600 -0.112 0.000 1.077 7 K CA -0.750 55.503 56.287 -0.057 0.000 0.882 7 K CB 1.284 33.761 32.500 -0.039 0.000 1.396 7 K HN -0.027 nan 8.250 nan 0.000 0.482 8 T N -0.452 114.036 114.554 -0.109 0.000 2.856 8 T HA 0.507 4.851 4.350 -0.009 0.000 0.283 8 T C -1.231 173.405 174.700 -0.106 0.000 1.008 8 T CA -0.550 61.432 62.100 -0.197 0.000 0.997 8 T CB 1.196 69.949 68.868 -0.192 0.000 0.992 8 T HN 0.634 nan 8.240 nan 0.000 0.454 9 V N 5.072 124.912 119.914 -0.123 0.000 2.888 9 V HA 0.816 4.931 4.120 -0.009 0.000 0.309 9 V C -1.021 175.074 176.094 0.002 0.000 1.114 9 V CA -1.181 61.096 62.300 -0.038 0.000 0.940 9 V CB 1.675 33.477 31.823 -0.035 0.000 1.021 9 V HN 1.098 nan 8.190 nan 0.000 0.426 10 I N 6.096 126.701 120.570 0.058 0.000 2.330 10 I HA 0.666 4.830 4.170 -0.009 0.000 0.289 10 I C -0.914 175.253 176.117 0.084 0.000 1.001 10 I CA -0.015 61.340 61.300 0.092 0.000 1.193 10 I CB 0.876 38.964 38.000 0.148 0.000 1.345 10 I HN 0.658 nan 8.210 nan 0.000 0.461 11 I N 7.119 127.725 120.570 0.060 0.000 2.339 11 I HA 0.340 4.504 4.170 -0.009 0.000 0.290 11 I C 0.402 176.544 176.117 0.042 0.000 0.994 11 I CA -0.457 60.874 61.300 0.051 0.000 1.191 11 I CB 1.819 39.840 38.000 0.036 0.000 1.343 11 I HN 0.707 nan 8.210 nan 0.000 0.458 12 T N 1.880 116.464 114.554 0.049 0.000 2.882 12 T HA 0.550 4.894 4.350 -0.009 0.000 0.287 12 T C 0.855 175.562 174.700 0.012 0.000 0.992 12 T CA 0.004 62.111 62.100 0.012 0.000 1.076 12 T CB 1.526 70.417 68.868 0.039 0.000 0.961 12 T HN 1.075 nan 8.240 nan 0.000 0.490 13 G N 1.429 110.224 108.800 -0.008 0.000 2.225 13 G HA2 -0.112 3.842 3.960 -0.009 0.000 0.264 13 G HA3 -0.112 3.842 3.960 -0.009 0.000 0.264 13 G C 0.733 175.644 174.900 0.018 0.000 1.060 13 G CA -0.014 45.088 45.100 0.003 0.000 0.833 13 G HN 1.468 nan 8.290 nan 0.000 0.498 14 G N -1.036 107.788 108.800 0.039 0.000 3.141 14 G HA2 0.525 4.480 3.960 -0.009 0.000 0.218 14 G HA3 0.525 4.480 3.960 -0.009 0.000 0.218 14 G C 1.466 176.392 174.900 0.042 0.000 1.170 14 G CA 1.669 46.799 45.100 0.049 0.000 0.769 14 G HN 1.286 nan 8.290 nan 0.000 0.546 15 A N 1.322 124.157 122.820 0.024 0.000 1.835 15 A HA 0.295 4.610 4.320 -0.009 0.000 0.213 15 A C 1.925 179.482 177.584 -0.046 0.000 1.210 15 A CA 1.280 53.288 52.037 -0.049 0.000 0.605 15 A CB -0.133 18.810 19.000 -0.096 0.000 0.860 15 A HN 0.497 nan 8.150 nan 0.000 0.447 16 R N -3.032 117.447 120.500 -0.035 0.000 3.139 16 R HA 0.625 4.959 4.340 -0.009 0.000 0.218 16 R C 1.214 177.501 176.300 -0.022 0.000 1.637 16 R CA -0.168 55.913 56.100 -0.033 0.000 0.971 16 R CB -0.762 29.515 30.300 -0.039 0.000 2.211 16 R HN 0.888 nan 8.270 nan 0.000 0.535 17 G N 0.443 109.227 108.800 -0.028 0.000 2.602 17 G HA2 -0.381 3.573 3.960 -0.009 0.000 0.317 17 G HA3 -0.381 3.573 3.960 -0.009 0.000 0.317 17 G C 0.556 175.447 174.900 -0.014 0.000 1.327 17 G CA 0.711 45.795 45.100 -0.027 0.000 0.971 17 G HN 0.580 nan 8.290 nan 0.000 0.540 18 L N 1.044 122.261 121.223 -0.009 0.000 2.156 18 L HA 0.214 4.549 4.340 -0.009 0.000 0.208 18 L C 3.030 179.902 176.870 0.004 0.000 1.095 18 L CA 2.208 57.048 54.840 -0.001 0.000 0.770 18 L CB -0.682 41.379 42.059 0.003 0.000 0.914 18 L HN 0.754 nan 8.230 nan 0.000 0.439 19 G N -0.951 107.853 108.800 0.006 0.000 2.408 19 G HA2 -0.256 3.699 3.960 -0.009 0.000 0.217 19 G HA3 -0.256 3.699 3.960 -0.009 0.000 0.217 19 G C 1.649 176.556 174.900 0.011 0.000 1.150 19 G CA 0.669 45.776 45.100 0.012 0.000 0.776 19 G HN 0.515 nan 8.290 nan 0.000 0.542 20 A N 0.908 123.731 122.820 0.005 0.000 1.865 20 A HA -0.078 4.237 4.320 -0.009 0.000 0.217 20 A C 2.188 179.773 177.584 0.003 0.000 1.191 20 A CA 2.300 54.338 52.037 0.002 0.000 0.623 20 A CB -0.505 18.490 19.000 -0.008 0.000 0.826 20 A HN 0.369 nan 8.150 nan 0.000 0.444 21 E N 0.103 120.304 120.200 0.002 0.000 2.051 21 E HA -0.088 4.256 4.350 -0.009 0.000 0.192 21 E C 2.109 178.711 176.600 0.003 0.000 0.991 21 E CA 1.699 58.101 56.400 0.003 0.000 0.799 21 E CB -0.586 29.117 29.700 0.005 0.000 0.748 21 E HN 0.468 nan 8.360 nan 0.000 0.449 22 A N 0.883 123.705 122.820 0.004 0.000 1.892 22 A HA -0.207 4.108 4.320 -0.009 0.000 0.218 22 A C 2.478 180.063 177.584 0.002 0.000 1.188 22 A CA 2.794 54.833 52.037 0.004 0.000 0.631 22 A CB -1.264 17.740 19.000 0.006 0.000 0.822 22 A HN 0.402 nan 8.150 nan 0.000 0.447 23 A N -0.631 122.192 122.820 0.005 0.000 1.902 23 A HA -0.141 4.173 4.320 -0.009 0.000 0.217 23 A C 2.178 179.761 177.584 -0.002 0.000 1.181 23 A CA 2.049 54.088 52.037 0.004 0.000 0.623 23 A CB -0.482 18.528 19.000 0.016 0.000 0.818 23 A HN 0.547 nan 8.150 nan 0.000 0.443 24 R N -0.117 120.383 120.500 0.000 0.000 2.094 24 R HA -0.210 4.125 4.340 -0.009 0.000 0.239 24 R C 2.378 178.674 176.300 -0.005 0.000 1.137 24 R CA 2.368 58.467 56.100 -0.002 0.000 0.943 24 R CB -0.469 29.831 30.300 -0.001 0.000 0.850 24 R HN 0.697 nan 8.270 nan 0.000 0.433 25 Q N -0.770 119.027 119.800 -0.005 0.000 2.079 25 Q HA -0.098 4.236 4.340 -0.009 0.000 0.200 25 Q C 2.203 178.196 176.000 -0.011 0.000 0.974 25 Q CA 1.482 57.281 55.803 -0.006 0.000 0.840 25 Q CB -0.179 28.557 28.738 -0.004 0.000 0.898 25 Q HN 0.487 nan 8.270 nan 0.000 0.430 26 A N 0.533 123.345 122.820 -0.014 0.000 1.877 26 A HA -0.149 4.166 4.320 -0.009 0.000 0.216 26 A C 2.357 179.921 177.584 -0.033 0.000 1.186 26 A CA 1.365 53.389 52.037 -0.023 0.000 0.620 26 A CB -0.850 18.135 19.000 -0.026 0.000 0.822 26 A HN 0.218 nan 8.150 nan 0.000 0.443 27 V N -0.153 119.741 119.914 -0.032 0.000 2.343 27 V HA -0.255 3.859 4.120 -0.009 0.000 0.247 27 V C 3.052 179.130 176.094 -0.027 0.000 1.051 27 V CA 1.913 64.191 62.300 -0.038 0.000 1.036 27 V CB -1.041 30.765 31.823 -0.028 0.000 0.654 27 V HN 0.634 nan 8.190 nan 0.000 0.451 28 A N -0.052 122.758 122.820 -0.018 0.000 1.948 28 A HA -0.168 4.147 4.320 -0.009 0.000 0.220 28 A C 2.191 179.766 177.584 -0.016 0.000 1.177 28 A CA 1.950 53.980 52.037 -0.013 0.000 0.636 28 A CB -0.686 18.308 19.000 -0.009 0.000 0.815 28 A HN 0.663 nan 8.150 nan 0.000 0.449 29 A N -1.617 121.192 122.820 -0.019 0.000 2.258 29 A HA 0.390 4.704 4.320 -0.009 0.000 0.206 29 A C 1.809 179.377 177.584 -0.026 0.000 1.222 29 A CA 1.195 53.220 52.037 -0.020 0.000 0.822 29 A CB -1.306 17.683 19.000 -0.020 0.000 0.804 29 A HN 1.965 nan 8.150 nan 0.000 0.483 30 G N -2.292 106.490 108.800 -0.029 0.000 2.162 30 G HA2 0.030 3.984 3.960 -0.009 0.000 0.260 30 G HA3 0.030 3.984 3.960 -0.009 0.000 0.260 30 G C 0.480 175.348 174.900 -0.054 0.000 0.976 30 G CA 0.495 45.574 45.100 -0.034 0.000 0.655 30 G HN 1.612 nan 8.290 nan 0.000 0.533 31 A N -0.683 122.095 122.820 -0.070 0.000 2.257 31 A HA 0.904 5.219 4.320 -0.009 0.000 0.289 31 A C 0.486 177.968 177.584 -0.170 0.000 1.095 31 A CA -0.163 51.808 52.037 -0.110 0.000 0.836 31 A CB 0.635 19.576 19.000 -0.099 0.000 1.111 31 A HN 0.438 nan 8.150 nan 0.000 0.497 32 R N -0.980 119.339 120.500 -0.301 0.000 2.604 32 R HA 0.643 4.978 4.340 -0.009 0.000 0.287 32 R C -1.095 174.888 176.300 -0.528 0.000 0.970 32 R CA -0.328 55.457 56.100 -0.524 0.000 0.946 32 R CB 1.678 31.391 30.300 -0.980 0.000 1.127 32 R HN 0.408 nan 8.270 nan 0.000 0.473 33 V N 2.115 121.796 119.914 -0.390 0.000 2.735 33 V HA 0.464 4.579 4.120 -0.009 0.000 0.310 33 V C -0.795 175.300 176.094 0.003 0.000 1.061 33 V CA -0.898 61.300 62.300 -0.170 0.000 0.913 33 V CB 2.409 34.199 31.823 -0.055 0.000 1.005 33 V HN 0.432 nan 8.190 nan 0.000 0.428 34 V N 5.483 125.457 119.914 0.100 0.000 2.266 34 V HA 0.361 4.475 4.120 -0.009 0.000 0.271 34 V C 0.071 176.242 176.094 0.129 0.000 1.032 34 V CA -0.383 62.056 62.300 0.232 0.000 0.806 34 V CB 0.776 32.789 31.823 0.317 0.000 1.052 34 V HN 0.647 nan 8.190 nan 0.000 0.449 35 L N 2.906 124.215 121.223 0.143 0.000 2.473 35 L HA 0.687 5.022 4.340 -0.009 0.000 0.268 35 L C 0.492 177.368 176.870 0.010 0.000 1.215 35 L CA 0.097 55.020 54.840 0.138 0.000 0.823 35 L CB 0.262 42.487 42.059 0.278 0.000 1.099 35 L HN 0.618 nan 8.230 nan 0.000 0.483 36 A N 1.343 124.142 122.820 -0.034 0.000 2.465 36 A HA 0.680 4.995 4.320 -0.009 0.000 0.292 36 A C -1.200 176.296 177.584 -0.146 0.000 1.041 36 A CA -0.462 51.426 52.037 -0.247 0.000 0.718 36 A CB 1.649 20.479 19.000 -0.284 0.000 1.266 36 A HN 0.744 nan 8.150 nan 0.000 0.403 37 D N 0.390 120.676 120.400 -0.190 0.000 2.692 37 D HA 0.437 5.071 4.640 -0.009 0.000 0.303 37 D C -0.562 175.508 176.300 -0.384 0.000 1.278 37 D CA 0.349 54.288 54.000 -0.102 0.000 0.852 37 D CB 2.295 43.191 40.800 0.160 0.000 1.375 37 D HN 0.924 nan 8.370 nan 0.000 0.453 38 V N 0.004 119.736 119.914 -0.304 0.000 2.854 38 V HA 0.557 4.671 4.120 -0.009 0.000 0.366 38 V C -0.432 175.641 176.094 -0.035 0.000 1.322 38 V CA -0.387 61.670 62.300 -0.404 0.000 1.243 38 V CB 0.316 32.042 31.823 -0.163 0.000 1.337 38 V HN 0.237 nan 8.190 nan 0.000 0.585 39 L N -0.478 120.756 121.223 0.019 0.000 2.448 39 L HA 0.613 4.948 4.340 -0.009 0.000 0.257 39 L C 0.536 177.421 176.870 0.025 0.000 1.504 39 L CA 0.358 55.221 54.840 0.039 0.000 0.852 39 L CB 0.876 42.929 42.059 -0.009 0.000 1.051 39 L HN 0.172 nan 8.230 nan 0.000 0.518 40 D N 0.415 120.895 120.400 0.133 0.000 2.127 40 D HA -0.273 4.361 4.640 -0.009 0.000 0.190 40 D C 1.328 177.532 176.300 -0.161 0.000 1.000 40 D CA 2.484 56.535 54.000 0.084 0.000 0.839 40 D CB 0.262 41.190 40.800 0.213 0.000 0.955 40 D HN 0.719 nan 8.370 nan 0.000 0.446 41 E N 0.708 120.863 120.200 -0.076 0.000 2.149 41 E HA -0.290 4.054 4.350 -0.009 0.000 0.215 41 E C 2.016 178.520 176.600 -0.161 0.000 1.055 41 E CA 1.771 58.117 56.400 -0.091 0.000 0.870 41 E CB -0.299 29.369 29.700 -0.054 0.000 0.764 41 E HN 0.478 nan 8.360 nan 0.000 0.463 42 E N -0.113 119.975 120.200 -0.187 0.000 2.076 42 E HA -0.036 4.309 4.350 -0.009 0.000 0.190 42 E C 2.366 178.754 176.600 -0.354 0.000 0.979 42 E CA 0.686 56.963 56.400 -0.206 0.000 0.807 42 E CB -0.228 29.389 29.700 -0.139 0.000 0.761 42 E HN 0.394 nan 8.360 nan 0.000 0.454 43 G N 1.551 109.942 108.800 -0.682 0.000 2.442 43 G HA2 -0.278 3.677 3.960 -0.009 0.000 0.219 43 G HA3 -0.278 3.677 3.960 -0.009 0.000 0.219 43 G C 1.681 176.017 174.900 -0.941 0.000 1.141 43 G CA 0.920 45.288 45.100 -1.221 0.000 0.763 43 G HN 0.329 nan 8.290 nan 0.000 0.554 44 A N 1.407 123.780 122.820 -0.746 0.000 1.851 44 A HA 0.191 4.505 4.320 -0.009 0.000 0.216 44 A C 2.881 180.377 177.584 -0.147 0.000 1.195 44 A CA 2.641 54.520 52.037 -0.263 0.000 0.622 44 A CB -1.125 17.787 19.000 -0.148 0.000 0.831 44 A HN 0.872 nan 8.150 nan 0.000 0.444 45 A N -0.958 121.772 122.820 -0.151 0.000 1.859 45 A HA -0.156 4.159 4.320 -0.009 0.000 0.217 45 A C 2.331 179.872 177.584 -0.071 0.000 1.198 45 A CA 2.733 54.717 52.037 -0.089 0.000 0.629 45 A CB -1.656 17.293 19.000 -0.085 0.000 0.830 45 A HN 0.484 nan 8.150 nan 0.000 0.446 46 T N 0.594 115.090 114.554 -0.097 0.000 2.597 46 T HA -0.206 4.139 4.350 -0.009 0.000 0.267 46 T C 2.172 176.864 174.700 -0.014 0.000 1.053 46 T CA 2.373 64.440 62.100 -0.055 0.000 1.165 46 T CB -0.730 68.100 68.868 -0.062 0.000 0.863 46 T HN 0.695 nan 8.240 nan 0.000 0.427 47 A N 1.103 123.926 122.820 0.005 0.000 1.933 47 A HA -0.094 4.221 4.320 -0.009 0.000 0.218 47 A C 2.293 179.905 177.584 0.046 0.000 1.175 47 A CA 1.850 53.925 52.037 0.063 0.000 0.628 47 A CB -0.617 18.465 19.000 0.136 0.000 0.814 47 A HN 0.422 nan 8.150 nan 0.000 0.444 48 R N -0.430 120.082 120.500 0.020 0.000 2.193 48 R HA -0.106 4.229 4.340 -0.009 0.000 0.229 48 R C 1.712 178.018 176.300 0.011 0.000 1.110 48 R CA 1.413 57.523 56.100 0.016 0.000 0.988 48 R CB -0.016 30.284 30.300 -0.000 0.000 0.871 48 R HN 0.591 nan 8.270 nan 0.000 0.458 49 E N 0.231 120.433 120.200 0.004 0.000 2.102 49 E HA -0.094 4.250 4.350 -0.009 0.000 0.190 49 E C 2.081 178.687 176.600 0.010 0.000 0.971 49 E CA 0.668 57.070 56.400 0.003 0.000 0.821 49 E CB -0.070 29.627 29.700 -0.005 0.000 0.777 49 E HN 0.366 nan 8.360 nan 0.000 0.460 50 L N 0.357 121.589 121.223 0.015 0.000 2.079 50 L HA -0.068 4.266 4.340 -0.009 0.000 0.210 50 L C 1.592 178.475 176.870 0.022 0.000 1.081 50 L CA 1.229 56.079 54.840 0.017 0.000 0.752 50 L CB -0.985 41.087 42.059 0.022 0.000 0.896 50 L HN 0.230 nan 8.230 nan 0.000 0.433 51 G N -0.025 108.795 108.800 0.033 0.000 2.378 51 G HA2 -0.268 3.687 3.960 -0.009 0.000 0.198 51 G HA3 -0.268 3.687 3.960 -0.009 0.000 0.198 51 G C -0.158 174.776 174.900 0.056 0.000 1.223 51 G CA 0.078 45.201 45.100 0.037 0.000 1.088 51 G HN 0.121 nan 8.290 nan 0.000 0.530 52 D N 0.503 120.936 120.400 0.054 0.000 2.378 52 D HA 0.320 4.955 4.640 -0.009 0.000 0.222 52 D C 2.148 178.507 176.300 0.099 0.000 0.980 52 D CA 1.926 55.971 54.000 0.076 0.000 0.907 52 D CB -0.226 40.610 40.800 0.059 0.000 0.899 52 D HN 0.969 nan 8.370 nan 0.000 0.527 53 A N -0.827 122.029 122.820 0.061 0.000 2.460 53 A HA 0.666 4.980 4.320 -0.009 0.000 0.258 53 A C 0.598 178.188 177.584 0.009 0.000 1.300 53 A CA 0.128 52.176 52.037 0.017 0.000 0.913 53 A CB 0.089 19.068 19.000 -0.035 0.000 1.031 53 A HN 0.201 nan 8.150 nan 0.000 0.512 54 A N 0.142 123.025 122.820 0.104 0.000 2.435 54 A HA 0.929 5.244 4.320 -0.009 0.000 0.296 54 A C -0.607 177.138 177.584 0.269 0.000 1.147 54 A CA -0.785 51.336 52.037 0.139 0.000 0.775 54 A CB 1.244 20.305 19.000 0.102 0.000 1.340 54 A HN 0.168 nan 8.150 nan 0.000 0.427 55 R N 0.266 120.949 120.500 0.306 0.000 2.792 55 R HA 0.112 4.447 4.340 -0.009 0.000 0.285 55 R C -2.188 174.292 176.300 0.301 0.000 1.207 55 R CA -0.263 56.041 56.100 0.340 0.000 1.091 55 R CB 0.635 31.218 30.300 0.472 0.000 1.263 55 R HN 0.818 nan 8.270 nan 0.000 0.403 56 Y N 2.963 123.326 120.300 0.105 0.000 2.327 56 Y HA 0.327 4.871 4.550 -0.010 0.000 0.336 56 Y C -0.431 175.459 175.900 -0.018 0.000 1.035 56 Y CA 0.004 58.130 58.100 0.044 0.000 1.165 56 Y CB 1.079 39.549 38.460 0.016 0.000 1.181 56 Y HN 0.316 nan 8.280 nan 0.000 0.494 57 Q N 4.329 123.656 119.800 -0.789 0.000 2.348 57 Q HA 0.204 4.539 4.340 -0.009 0.000 0.271 57 Q C -1.366 174.038 176.000 -0.992 0.000 1.067 57 Q CA -0.953 54.408 55.803 -0.737 0.000 0.839 57 Q CB 1.730 30.199 28.738 -0.449 0.000 1.354 57 Q HN 0.901 nan 8.270 nan 0.000 0.447 58 H N 0.825 119.508 119.070 -0.644 0.000 2.511 58 H HA 0.636 5.187 4.556 -0.009 0.000 0.346 58 H C -1.063 174.048 175.328 -0.361 0.000 1.128 58 H CA -0.325 55.462 56.048 -0.435 0.000 1.342 58 H CB 0.672 30.305 29.762 -0.215 0.000 1.470 58 H HN 0.428 nan 8.280 nan 0.000 0.546 59 L N 4.409 125.296 121.223 -0.559 0.000 2.661 59 L HA 0.238 4.573 4.340 -0.009 0.000 0.263 59 L C -1.718 174.919 176.870 -0.389 0.000 0.956 59 L CA -0.604 53.979 54.840 -0.429 0.000 0.918 59 L CB 1.511 43.232 42.059 -0.563 0.000 1.280 59 L HN 0.735 nan 8.230 nan 0.000 0.416 60 D N 3.374 123.642 120.400 -0.219 0.000 2.411 60 D HA 0.160 4.794 4.640 -0.009 0.000 0.225 60 D C 1.007 177.194 176.300 -0.189 0.000 1.156 60 D CA -0.218 53.701 54.000 -0.135 0.000 0.874 60 D CB 1.783 42.581 40.800 -0.004 0.000 1.034 60 D HN 0.366 nan 8.370 nan 0.000 0.502 61 V N 3.323 123.118 119.914 -0.199 0.000 2.660 61 V HA -0.243 3.871 4.120 -0.009 0.000 0.257 61 V C 2.049 178.269 176.094 0.210 0.000 1.088 61 V CA 2.473 64.715 62.300 -0.098 0.000 1.106 61 V CB -0.510 31.328 31.823 0.025 0.000 0.686 61 V HN 0.842 nan 8.190 nan 0.000 0.481 62 T N -2.770 111.863 114.554 0.131 0.000 3.148 62 T HA 0.234 4.578 4.350 -0.009 0.000 0.253 62 T C 0.604 175.413 174.700 0.182 0.000 1.134 62 T CA 0.156 62.358 62.100 0.171 0.000 1.051 62 T CB -0.184 68.749 68.868 0.107 0.000 0.959 62 T HN 0.318 nan 8.240 nan 0.000 0.525 63 I N 1.879 122.549 120.570 0.167 0.000 2.330 63 I HA 0.279 4.443 4.170 -0.009 0.000 0.289 63 I C 1.319 177.579 176.117 0.237 0.000 1.001 63 I CA -0.566 60.825 61.300 0.151 0.000 1.193 63 I CB 1.967 40.011 38.000 0.073 0.000 1.345 63 I HN 0.145 nan 8.210 nan 0.000 0.461 64 E N 4.008 124.339 120.200 0.217 0.000 2.204 64 E HA -0.203 4.142 4.350 -0.009 0.000 0.194 64 E C 1.189 177.902 176.600 0.188 0.000 0.989 64 E CA 1.393 57.929 56.400 0.227 0.000 0.824 64 E CB 0.460 30.229 29.700 0.114 0.000 0.756 64 E HN 0.646 nan 8.360 nan 0.000 0.477 65 E N 0.893 121.166 120.200 0.122 0.000 2.028 65 E HA -0.177 4.168 4.350 -0.009 0.000 0.191 65 E C 1.844 178.490 176.600 0.076 0.000 0.988 65 E CA 1.382 57.831 56.400 0.082 0.000 0.799 65 E CB -0.092 29.638 29.700 0.050 0.000 0.755 65 E HN 0.237 nan 8.360 nan 0.000 0.447 66 D N -0.430 119.998 120.400 0.047 0.000 2.133 66 D HA -0.181 4.454 4.640 -0.009 0.000 0.195 66 D C 1.728 178.006 176.300 -0.038 0.000 0.997 66 D CA 0.911 54.890 54.000 -0.034 0.000 0.840 66 D CB -0.288 40.449 40.800 -0.106 0.000 0.947 66 D HN 0.257 nan 8.370 nan 0.000 0.452 67 W N 1.311 122.605 121.300 -0.009 0.000 2.333 67 W HA -0.188 4.466 4.660 -0.009 0.000 0.316 67 W C 2.831 179.341 176.519 -0.014 0.000 1.215 67 W CA 0.822 58.156 57.345 -0.018 0.000 1.278 67 W CB -0.153 29.289 29.460 -0.031 0.000 1.154 67 W HN 0.049 nan 8.180 nan 0.000 0.486 68 Q N -0.333 119.629 119.800 0.271 0.000 2.124 68 Q HA -0.224 4.111 4.340 -0.009 0.000 0.202 68 Q C 2.181 178.255 176.000 0.124 0.000 0.977 68 Q CA 1.529 57.428 55.803 0.160 0.000 0.850 68 Q CB -0.404 28.392 28.738 0.097 0.000 0.901 68 Q HN 0.296 nan 8.270 nan 0.000 0.429 69 R N 0.787 121.343 120.500 0.092 0.000 2.080 69 R HA -0.171 4.164 4.340 -0.009 0.000 0.236 69 R C 2.295 178.644 176.300 0.081 0.000 1.137 69 R CA 1.949 58.083 56.100 0.056 0.000 0.943 69 R CB -0.405 29.898 30.300 0.005 0.000 0.846 69 R HN 0.306 nan 8.270 nan 0.000 0.431 70 V N -1.234 118.716 119.914 0.061 0.000 2.343 70 V HA -0.160 3.954 4.120 -0.009 0.000 0.247 70 V C 2.343 178.553 176.094 0.193 0.000 1.051 70 V CA 1.732 64.087 62.300 0.091 0.000 1.036 70 V CB -0.943 30.851 31.823 -0.048 0.000 0.654 70 V HN 0.151 nan 8.190 nan 0.000 0.451 71 V N 1.440 121.477 119.914 0.204 0.000 2.231 71 V HA -0.264 3.851 4.120 -0.009 0.000 0.248 71 V C 3.171 179.341 176.094 0.127 0.000 1.054 71 V CA 2.679 65.088 62.300 0.181 0.000 1.015 71 V CB -1.654 30.267 31.823 0.162 0.000 0.638 71 V HN 0.675 nan 8.190 nan 0.000 0.444 72 A N -0.613 122.274 122.820 0.111 0.000 1.873 72 A HA -0.337 3.978 4.320 -0.009 0.000 0.218 72 A C 2.194 179.820 177.584 0.071 0.000 1.193 72 A CA 2.465 54.548 52.037 0.076 0.000 0.629 72 A CB -1.053 17.990 19.000 0.071 0.000 0.826 72 A HN 0.692 nan 8.150 nan 0.000 0.447 73 Y N 0.726 121.020 120.300 -0.009 0.000 2.181 73 Y HA -0.215 4.329 4.550 -0.010 0.000 0.284 73 Y C 2.535 178.399 175.900 -0.060 0.000 1.179 73 Y CA 1.589 59.662 58.100 -0.045 0.000 1.179 73 Y CB -0.512 37.918 38.460 -0.050 0.000 0.973 73 Y HN 0.310 nan 8.280 nan 0.000 0.519 74 A N 0.276 123.043 122.820 -0.089 0.000 1.930 74 A HA -0.082 4.232 4.320 -0.009 0.000 0.215 74 A C 2.402 179.949 177.584 -0.061 0.000 1.176 74 A CA 1.238 53.225 52.037 -0.083 0.000 0.632 74 A CB -0.699 18.404 19.000 0.170 0.000 0.819 74 A HN 0.515 nan 8.150 nan 0.000 0.445 75 R N -0.094 120.391 120.500 -0.026 0.000 2.075 75 R HA -0.157 4.177 4.340 -0.009 0.000 0.232 75 R C 2.178 178.429 176.300 -0.082 0.000 1.126 75 R CA 1.694 57.784 56.100 -0.016 0.000 0.963 75 R CB -0.255 30.047 30.300 0.003 0.000 0.858 75 R HN 0.722 nan 8.270 nan 0.000 0.435 76 E N -0.022 120.094 120.200 -0.141 0.000 2.051 76 E HA -0.202 4.143 4.350 -0.009 0.000 0.192 76 E C 1.488 177.913 176.600 -0.291 0.000 0.991 76 E CA 1.256 57.550 56.400 -0.175 0.000 0.799 76 E CB 0.164 29.777 29.700 -0.145 0.000 0.748 76 E HN 0.311 nan 8.360 nan 0.000 0.449 77 E N -0.207 119.660 120.200 -0.554 0.000 2.033 77 E HA -0.109 4.235 4.350 -0.009 0.000 0.189 77 E C 1.851 178.065 176.600 -0.644 0.000 0.979 77 E CA 0.987 56.919 56.400 -0.781 0.000 0.802 77 E CB -0.270 28.563 29.700 -1.445 0.000 0.763 77 E HN 0.349 nan 8.360 nan 0.000 0.449 78 F N -0.676 119.175 119.950 -0.166 0.000 2.749 78 F HA 0.330 4.852 4.527 -0.009 0.000 0.300 78 F C 1.682 177.441 175.800 -0.068 0.000 1.103 78 F CA 0.542 58.485 58.000 -0.095 0.000 1.342 78 F CB 0.257 39.210 39.000 -0.078 0.000 1.098 78 F HN 0.160 nan 8.300 nan 0.000 0.586 79 G N 0.593 109.419 108.800 0.043 0.000 2.176 79 G HA2 -0.197 3.758 3.960 -0.009 0.000 0.253 79 G HA3 -0.197 3.758 3.960 -0.009 0.000 0.253 79 G C 0.230 175.155 174.900 0.043 0.000 0.979 79 G CA 0.285 45.401 45.100 0.028 0.000 0.641 79 G HN 0.761 nan 8.290 nan 0.000 0.530 80 S N -2.289 113.456 115.700 0.075 0.000 2.595 80 S HA 0.677 5.141 4.470 -0.009 0.000 0.270 80 S C -1.235 173.407 174.600 0.070 0.000 1.145 80 S CA -0.200 58.034 58.200 0.056 0.000 0.825 80 S CB 2.470 65.693 63.200 0.038 0.000 1.107 80 S HN 1.368 nan 8.310 nan 0.000 0.461 81 V N 2.304 122.247 119.914 0.047 0.000 2.398 81 V HA 0.457 4.571 4.120 -0.009 0.000 0.282 81 V C -0.612 175.497 176.094 0.024 0.000 1.014 81 V CA -0.558 61.771 62.300 0.048 0.000 0.838 81 V CB 1.256 33.114 31.823 0.058 0.000 1.018 81 V HN 1.012 nan 8.190 nan 0.000 0.432 82 D N 3.092 123.500 120.400 0.014 0.000 2.394 82 D HA 0.205 4.839 4.640 -0.009 0.000 0.226 82 D C 0.966 177.267 176.300 0.001 0.000 0.990 82 D CA 0.825 54.827 54.000 0.003 0.000 0.902 82 D CB 1.481 42.278 40.800 -0.005 0.000 1.038 82 D HN 0.645 nan 8.370 nan 0.000 0.499 83 G N 0.543 109.345 108.800 0.003 0.000 2.563 83 G HA2 0.559 4.514 3.960 -0.009 0.000 0.302 83 G HA3 0.559 4.514 3.960 -0.009 0.000 0.302 83 G C -1.707 173.205 174.900 0.021 0.000 1.301 83 G CA -0.346 44.756 45.100 0.004 0.000 0.965 83 G HN 0.025 nan 8.290 nan 0.000 0.480 84 L N 0.443 121.679 121.223 0.021 0.000 2.350 84 L HA 0.830 5.164 4.340 -0.009 0.000 0.260 84 L C -0.955 175.938 176.870 0.039 0.000 1.015 84 L CA -0.779 54.089 54.840 0.047 0.000 0.821 84 L CB 2.663 44.742 42.059 0.034 0.000 1.370 84 L HN 0.374 nan 8.230 nan 0.000 0.416 85 V N 3.485 123.438 119.914 0.064 0.000 2.538 85 V HA 0.349 4.463 4.120 -0.009 0.000 0.265 85 V C -0.619 175.518 176.094 0.072 0.000 0.977 85 V CA -0.818 61.510 62.300 0.046 0.000 0.852 85 V CB 1.032 32.875 31.823 0.033 0.000 1.058 85 V HN 0.702 nan 8.190 nan 0.000 0.462 86 N N 3.730 122.470 118.700 0.067 0.000 2.406 86 N HA 0.090 4.824 4.740 -0.009 0.000 0.269 86 N C 0.754 176.295 175.510 0.051 0.000 1.210 86 N CA 0.311 53.417 53.050 0.093 0.000 0.966 86 N CB 0.672 39.198 38.487 0.065 0.000 1.293 86 N HN 0.782 nan 8.380 nan 0.000 0.491 87 N N 0.784 119.518 118.700 0.057 0.000 2.210 87 N HA 0.052 4.787 4.740 -0.009 0.000 0.203 87 N C -0.094 175.439 175.510 0.038 0.000 1.175 87 N CA -0.265 52.805 53.050 0.034 0.000 0.894 87 N CB 0.540 39.043 38.487 0.027 0.000 1.041 87 N HN 0.348 nan 8.380 nan 0.000 0.506 88 A N 0.478 123.327 122.820 0.049 0.000 2.401 88 A HA 0.649 4.964 4.320 -0.009 0.000 0.259 88 A C 0.476 178.092 177.584 0.053 0.000 1.103 88 A CA 0.338 52.398 52.037 0.040 0.000 0.789 88 A CB 0.600 19.612 19.000 0.020 0.000 1.035 88 A HN 0.354 nan 8.150 nan 0.000 0.491 89 G N -0.057 108.777 108.800 0.055 0.000 2.340 89 G HA2 0.563 4.518 3.960 -0.009 0.000 0.299 89 G HA3 0.563 4.518 3.960 -0.009 0.000 0.299 89 G C -1.115 173.843 174.900 0.096 0.000 1.291 89 G CA -0.028 45.116 45.100 0.074 0.000 0.841 89 G HN 1.763 nan 8.290 nan 0.000 0.500 90 I N -2.588 118.068 120.570 0.143 0.000 2.827 90 I HA 0.754 4.919 4.170 -0.009 0.000 0.298 90 I C -0.313 175.925 176.117 0.201 0.000 1.235 90 I CA -0.967 60.409 61.300 0.126 0.000 1.021 90 I CB 2.165 40.202 38.000 0.062 0.000 1.259 90 I HN 0.442 nan 8.210 nan 0.000 0.427 91 S N 2.370 118.062 115.700 -0.013 0.000 2.601 91 S HA 0.570 5.034 4.470 -0.009 0.000 0.271 91 S C -0.179 174.331 174.600 -0.150 0.000 1.305 91 S CA -0.431 57.573 58.200 -0.327 0.000 1.022 91 S CB 1.198 64.117 63.200 -0.468 0.000 0.940 91 S HN 0.720 nan 8.310 nan 0.000 0.525 92 T N 1.679 116.121 114.554 -0.187 0.000 2.965 92 T HA 0.557 4.902 4.350 -0.009 0.000 0.306 92 T C -0.092 174.574 174.700 -0.057 0.000 0.991 92 T CA -0.675 61.408 62.100 -0.028 0.000 1.001 92 T CB 1.299 70.220 68.868 0.089 0.000 0.984 92 T HN 0.750 nan 8.240 nan 0.000 0.446 93 G N 4.240 113.012 108.800 -0.047 0.000 2.744 93 G HA2 0.677 4.632 3.960 -0.009 0.000 0.309 93 G HA3 0.677 4.632 3.960 -0.009 0.000 0.309 93 G C -0.508 174.394 174.900 0.003 0.000 1.328 93 G CA -0.719 44.357 45.100 -0.040 0.000 1.034 93 G HN 0.799 nan 8.290 nan 0.000 0.518 94 M N 0.637 120.239 119.600 0.004 0.000 2.724 94 M HA 0.380 4.855 4.480 -0.009 0.000 0.280 94 M C -1.855 174.478 176.300 0.055 0.000 1.090 94 M CA -0.860 54.480 55.300 0.067 0.000 0.838 94 M CB 0.996 33.662 32.600 0.110 0.000 1.729 94 M HN 0.093 nan 8.290 nan 0.000 0.530 95 F N 3.271 123.253 119.950 0.053 0.000 2.626 95 F HA 0.181 4.704 4.527 -0.006 0.000 0.368 95 F C 1.779 177.610 175.800 0.051 0.000 1.227 95 F CA 0.768 58.799 58.000 0.050 0.000 1.302 95 F CB -0.445 38.578 39.000 0.039 0.000 1.733 95 F HN 0.710 nan 8.300 nan 0.000 0.672 96 L N 0.882 122.203 121.223 0.164 0.000 2.731 96 L HA -0.539 3.796 4.340 -0.009 0.000 0.208 96 L C 2.448 179.386 176.870 0.112 0.000 1.151 96 L CA 2.615 57.536 54.840 0.136 0.000 0.823 96 L CB -0.458 41.663 42.059 0.104 0.000 0.969 96 L HN 0.613 nan 8.230 nan 0.000 0.432 97 E N -1.245 119.029 120.200 0.122 0.000 2.209 97 E HA -0.233 4.111 4.350 -0.009 0.000 0.196 97 E C 1.418 178.058 176.600 0.068 0.000 0.993 97 E CA 1.667 58.111 56.400 0.074 0.000 0.819 97 E CB -0.585 29.155 29.700 0.066 0.000 0.745 97 E HN 0.794 nan 8.360 nan 0.000 0.477 98 T N -2.012 112.605 114.554 0.105 0.000 3.163 98 T HA 0.128 4.472 4.350 -0.009 0.000 0.252 98 T C 0.221 174.976 174.700 0.091 0.000 1.056 98 T CA -0.447 61.706 62.100 0.088 0.000 0.947 98 T CB 0.084 69.016 68.868 0.107 0.000 1.016 98 T HN 0.219 nan 8.240 nan 0.000 0.554 99 E N 2.000 122.259 120.200 0.098 0.000 2.242 99 E HA 0.444 4.789 4.350 -0.009 0.000 0.275 99 E C -0.246 176.406 176.600 0.086 0.000 1.002 99 E CA -0.711 55.758 56.400 0.115 0.000 0.841 99 E CB 1.201 31.009 29.700 0.180 0.000 1.109 99 E HN 0.449 nan 8.360 nan 0.000 0.394 100 S N 2.302 118.060 115.700 0.097 0.000 2.562 100 S HA 0.049 4.514 4.470 -0.009 0.000 0.275 100 S C 1.210 175.869 174.600 0.098 0.000 1.281 100 S CA -0.347 57.898 58.200 0.075 0.000 1.045 100 S CB 1.536 64.778 63.200 0.069 0.000 0.962 100 S HN 0.608 nan 8.310 nan 0.000 0.503 101 V N 0.786 120.730 119.914 0.050 0.000 2.720 101 V HA -0.117 3.998 4.120 -0.009 0.000 0.256 101 V C 1.891 178.063 176.094 0.131 0.000 1.082 101 V CA 1.795 64.128 62.300 0.054 0.000 1.101 101 V CB -0.965 30.846 31.823 -0.019 0.000 0.693 101 V HN 0.868 nan 8.190 nan 0.000 0.479 102 E N 1.113 121.376 120.200 0.105 0.000 2.051 102 E HA -0.167 4.178 4.350 -0.009 0.000 0.189 102 E C 2.275 178.946 176.600 0.118 0.000 0.979 102 E CA 1.351 57.810 56.400 0.099 0.000 0.803 102 E CB -0.624 29.116 29.700 0.067 0.000 0.761 102 E HN 0.650 nan 8.360 nan 0.000 0.451 103 R N -0.190 120.384 120.500 0.122 0.000 2.096 103 R HA -0.094 4.241 4.340 -0.009 0.000 0.235 103 R C 2.280 178.660 176.300 0.132 0.000 1.127 103 R CA 0.963 57.129 56.100 0.111 0.000 0.968 103 R CB -0.332 30.030 30.300 0.103 0.000 0.861 103 R HN 0.124 nan 8.270 nan 0.000 0.440 104 F N 1.296 121.270 119.950 0.040 0.000 2.069 104 F HA -0.200 4.320 4.527 -0.011 0.000 0.298 104 F C 2.249 178.072 175.800 0.038 0.000 1.113 104 F CA 1.663 59.688 58.000 0.041 0.000 1.214 104 F CB -0.042 38.977 39.000 0.032 0.000 0.978 104 F HN -0.090 nan 8.300 nan 0.000 0.474 105 R N 0.139 120.795 120.500 0.261 0.000 2.159 105 R HA -0.188 4.147 4.340 -0.009 0.000 0.237 105 R C 2.289 178.623 176.300 0.057 0.000 1.131 105 R CA 1.485 57.676 56.100 0.153 0.000 0.982 105 R CB -0.417 29.968 30.300 0.141 0.000 0.868 105 R HN 0.342 nan 8.270 nan 0.000 0.453 106 K N 0.854 121.283 120.400 0.049 0.000 2.137 106 K HA -0.041 4.273 4.320 -0.009 0.000 0.202 106 K C 1.903 178.505 176.600 0.003 0.000 1.052 106 K CA 0.788 57.093 56.287 0.031 0.000 0.961 106 K CB 0.263 32.789 32.500 0.043 0.000 0.741 106 K HN -0.033 nan 8.250 nan 0.000 0.452 107 V N 1.114 121.007 119.914 -0.036 0.000 2.323 107 V HA -0.195 3.920 4.120 -0.009 0.000 0.244 107 V C 2.394 178.438 176.094 -0.084 0.000 1.041 107 V CA 1.300 63.572 62.300 -0.046 0.000 1.025 107 V CB -0.103 31.687 31.823 -0.056 0.000 0.656 107 V HN 0.110 nan 8.190 nan 0.000 0.451 108 V N 0.317 120.127 119.914 -0.173 0.000 2.332 108 V HA -0.303 3.811 4.120 -0.009 0.000 0.248 108 V C 2.559 178.624 176.094 -0.049 0.000 1.055 108 V CA 2.368 64.579 62.300 -0.149 0.000 1.038 108 V CB -0.664 31.045 31.823 -0.189 0.000 0.651 108 V HN 0.673 nan 8.190 nan 0.000 0.450 109 E N 0.727 120.917 120.200 -0.016 0.000 2.033 109 E HA -0.243 4.102 4.350 -0.009 0.000 0.199 109 E C 1.893 178.524 176.600 0.052 0.000 1.011 109 E CA 2.268 58.685 56.400 0.028 0.000 0.815 109 E CB -0.406 29.316 29.700 0.038 0.000 0.755 109 E HN 0.601 nan 8.360 nan 0.000 0.451 110 I N 0.468 121.065 120.570 0.044 0.000 2.162 110 I HA -0.227 3.938 4.170 -0.009 0.000 0.238 110 I C 2.370 178.522 176.117 0.058 0.000 1.076 110 I CA 1.130 62.466 61.300 0.061 0.000 1.353 110 I CB -0.519 37.510 38.000 0.048 0.000 1.063 110 I HN 0.161 nan 8.210 nan 0.000 0.408 111 N N 0.793 119.507 118.700 0.024 0.000 2.039 111 N HA -0.180 4.554 4.740 -0.009 0.000 0.193 111 N C 1.841 177.352 175.510 0.002 0.000 1.044 111 N CA 1.474 54.524 53.050 -0.000 0.000 0.847 111 N CB -0.290 38.165 38.487 -0.053 0.000 1.030 111 N HN 0.156 nan 8.380 nan 0.000 0.422 112 L N 1.345 122.564 121.223 -0.007 0.000 2.013 112 L HA -0.006 4.329 4.340 -0.009 0.000 0.204 112 L C 2.262 179.170 176.870 0.063 0.000 1.081 112 L CA 1.790 56.635 54.840 0.008 0.000 0.751 112 L CB -1.290 40.757 42.059 -0.021 0.000 0.901 112 L HN 0.080 nan 8.230 nan 0.000 0.440 113 T N -0.385 114.212 114.554 0.071 0.000 2.720 113 T HA -0.123 4.221 4.350 -0.009 0.000 0.268 113 T C 1.786 176.618 174.700 0.221 0.000 1.037 113 T CA 1.196 63.389 62.100 0.156 0.000 1.144 113 T CB -1.236 67.710 68.868 0.130 0.000 0.864 113 T HN 0.551 nan 8.240 nan 0.000 0.444 114 G N 1.240 110.152 108.800 0.186 0.000 2.503 114 G HA2 -0.232 3.722 3.960 -0.009 0.000 0.221 114 G HA3 -0.232 3.722 3.960 -0.009 0.000 0.221 114 G C 1.667 176.712 174.900 0.242 0.000 1.131 114 G CA 1.121 46.378 45.100 0.261 0.000 0.756 114 G HN 0.462 nan 8.290 nan 0.000 0.572 115 V N 0.337 120.341 119.914 0.150 0.000 2.307 115 V HA -0.083 4.031 4.120 -0.009 0.000 0.245 115 V C 2.291 178.382 176.094 -0.004 0.000 1.045 115 V CA 1.831 64.177 62.300 0.077 0.000 1.024 115 V CB -0.620 31.239 31.823 0.059 0.000 0.651 115 V HN 0.460 nan 8.190 nan 0.000 0.449 116 F N 1.027 120.924 119.950 -0.088 0.000 2.102 116 F HA -0.161 4.360 4.527 -0.011 0.000 0.298 116 F C 2.088 177.757 175.800 -0.217 0.000 1.105 116 F CA 1.825 59.752 58.000 -0.122 0.000 1.239 116 F CB -0.369 38.589 39.000 -0.071 0.000 0.991 116 F HN 0.079 nan 8.300 nan 0.000 0.474 117 I N 0.844 121.165 120.570 -0.415 0.000 2.361 117 I HA -0.215 3.949 4.170 -0.009 0.000 0.251 117 I C 2.739 178.153 176.117 -1.171 0.000 1.133 117 I CA 1.317 62.226 61.300 -0.652 0.000 1.413 117 I CB -1.345 36.569 38.000 -0.143 0.000 1.073 117 I HN 0.390 nan 8.210 nan 0.000 0.424 118 G N 0.632 108.730 108.800 -1.169 0.000 2.402 118 G HA2 -0.178 3.776 3.960 -0.009 0.000 0.216 118 G HA3 -0.178 3.776 3.960 -0.009 0.000 0.216 118 G C 1.725 175.995 174.900 -1.050 0.000 1.162 118 G CA 0.433 44.449 45.100 -1.807 0.000 0.777 118 G HN 0.198 nan 8.290 nan 0.000 0.539 119 M N 0.769 119.993 119.600 -0.626 0.000 2.081 119 M HA 0.015 4.489 4.480 -0.009 0.000 0.261 119 M C 2.619 178.670 176.300 -0.416 0.000 1.075 119 M CA 1.797 56.850 55.300 -0.412 0.000 1.133 119 M CB -0.304 32.146 32.600 -0.250 0.000 1.330 119 M HN 0.300 nan 8.290 nan 0.000 0.414 120 K N -0.353 119.724 120.400 -0.537 0.000 2.360 120 K HA -0.062 4.252 4.320 -0.009 0.000 0.201 120 K C 1.365 177.759 176.600 -0.343 0.000 1.046 120 K CA 1.672 57.705 56.287 -0.424 0.000 0.945 120 K CB -0.410 31.779 32.500 -0.517 0.000 0.750 120 K HN 0.178 nan 8.250 nan 0.000 0.464 121 T N 0.547 114.846 114.554 -0.425 0.000 2.814 121 T HA -0.059 4.286 4.350 -0.009 0.000 0.254 121 T C 1.806 176.391 174.700 -0.191 0.000 1.037 121 T CA 0.987 62.914 62.100 -0.288 0.000 1.143 121 T CB -0.129 68.538 68.868 -0.335 0.000 0.866 121 T HN 0.118 nan 8.240 nan 0.000 0.431 122 V N 1.521 121.292 119.914 -0.237 0.000 2.970 122 V HA 0.005 4.119 4.120 -0.009 0.000 0.260 122 V C 2.116 178.154 176.094 -0.094 0.000 1.100 122 V CA 0.856 63.084 62.300 -0.120 0.000 1.122 122 V CB -0.706 31.053 31.823 -0.106 0.000 0.721 122 V HN 0.478 nan 8.190 nan 0.000 0.483 123 I N 0.709 121.205 120.570 -0.123 0.000 2.194 123 I HA -0.188 3.977 4.170 -0.009 0.000 0.246 123 I C -0.144 175.940 176.117 -0.055 0.000 1.093 123 I CA 1.829 63.078 61.300 -0.086 0.000 1.355 123 I CB -1.383 36.560 38.000 -0.094 0.000 1.046 123 I HN 0.401 nan 8.210 nan 0.000 0.413 124 P HA -0.122 nan 4.420 nan 0.000 0.216 124 P C 1.465 178.754 177.300 -0.019 0.000 1.153 124 P CA 1.599 64.680 63.100 -0.032 0.000 0.848 124 P CB -0.013 31.668 31.700 -0.031 0.000 0.787 125 A N -1.234 121.578 122.820 -0.014 0.000 2.019 125 A HA -0.166 4.149 4.320 -0.009 0.000 0.219 125 A C 2.114 179.697 177.584 -0.001 0.000 1.164 125 A CA 1.574 53.611 52.037 0.000 0.000 0.644 125 A CB -1.268 17.741 19.000 0.015 0.000 0.805 125 A HN 0.137 nan 8.150 nan 0.000 0.449 126 M N -1.392 118.201 119.600 -0.011 0.000 2.325 126 M HA -0.013 4.461 4.480 -0.009 0.000 0.265 126 M C 1.965 178.260 176.300 -0.009 0.000 1.094 126 M CA 1.017 56.311 55.300 -0.010 0.000 1.161 126 M CB -0.203 32.386 32.600 -0.018 0.000 1.358 126 M HN 0.261 nan 8.290 nan 0.000 0.446 127 K N 0.314 120.706 120.400 -0.013 0.000 2.209 127 K HA -0.184 4.131 4.320 -0.009 0.000 0.204 127 K C 1.304 177.900 176.600 -0.006 0.000 1.048 127 K CA 1.245 57.526 56.287 -0.010 0.000 0.940 127 K CB -0.114 32.378 32.500 -0.013 0.000 0.729 127 K HN 0.209 nan 8.250 nan 0.000 0.451 128 D N 0.447 120.844 120.400 -0.005 0.000 2.084 128 D HA -0.075 4.559 4.640 -0.009 0.000 0.196 128 D C 1.766 178.066 176.300 0.001 0.000 0.985 128 D CA 1.311 55.311 54.000 -0.001 0.000 0.826 128 D CB 0.005 40.805 40.800 0.000 0.000 0.978 128 D HN 0.154 nan 8.370 nan 0.000 0.456 129 A N -0.860 121.962 122.820 0.002 0.000 1.933 129 A HA 0.179 4.494 4.320 -0.009 0.000 0.218 129 A C 2.013 179.598 177.584 0.002 0.000 1.175 129 A CA 2.333 54.373 52.037 0.004 0.000 0.628 129 A CB -0.477 18.526 19.000 0.005 0.000 0.814 129 A HN 0.484 nan 8.150 nan 0.000 0.444 130 G N -3.962 104.839 108.800 0.001 0.000 2.296 130 G HA2 0.404 4.358 3.960 -0.009 0.000 0.188 130 G HA3 0.404 4.358 3.960 -0.009 0.000 0.188 130 G C 0.737 175.638 174.900 0.001 0.000 1.000 130 G CA 0.285 45.386 45.100 0.001 0.000 0.672 130 G HN 2.062 nan 8.290 nan 0.000 0.483 131 G N -1.555 107.245 108.800 0.000 0.000 2.328 131 G HA2 0.800 4.754 3.960 -0.009 0.000 0.295 131 G HA3 0.800 4.754 3.960 -0.009 0.000 0.295 131 G C -0.382 174.517 174.900 -0.002 0.000 1.413 131 G CA 0.878 45.978 45.100 0.000 0.000 0.817 131 G HN 1.922 nan 8.290 nan 0.000 0.546 132 G N -1.536 107.262 108.800 -0.004 0.000 2.576 132 G HA2 0.635 4.590 3.960 -0.009 0.000 0.290 132 G HA3 0.635 4.590 3.960 -0.009 0.000 0.290 132 G C -1.505 173.391 174.900 -0.007 0.000 1.442 132 G CA 0.295 45.391 45.100 -0.006 0.000 0.792 132 G HN 1.248 nan 8.290 nan 0.000 0.491 133 S N -0.215 115.480 115.700 -0.007 0.000 2.707 133 S HA 0.552 5.017 4.470 -0.009 0.000 0.312 133 S C -0.452 174.141 174.600 -0.011 0.000 1.116 133 S CA -0.487 57.708 58.200 -0.008 0.000 1.078 133 S CB 0.311 63.508 63.200 -0.004 0.000 0.997 133 S HN 0.426 nan 8.310 nan 0.000 0.477 134 I N 4.872 125.431 120.570 -0.018 0.000 2.347 134 I HA 0.293 4.458 4.170 -0.009 0.000 0.283 134 I C -0.500 175.603 176.117 -0.023 0.000 1.058 134 I CA -0.563 60.724 61.300 -0.022 0.000 1.202 134 I CB 1.309 39.286 38.000 -0.038 0.000 1.386 134 I HN 0.243 nan 8.210 nan 0.000 0.475 135 V N 5.979 125.883 119.914 -0.017 0.000 2.372 135 V HA 0.182 4.297 4.120 -0.009 0.000 0.261 135 V C 0.156 176.231 176.094 -0.031 0.000 1.055 135 V CA -0.579 61.707 62.300 -0.025 0.000 0.930 135 V CB 0.154 31.966 31.823 -0.018 0.000 1.031 135 V HN 0.578 nan 8.190 nan 0.000 0.479 136 N N 5.186 123.855 118.700 -0.052 0.000 2.408 136 N HA 0.332 5.066 4.740 -0.009 0.000 0.257 136 N C -0.383 175.060 175.510 -0.112 0.000 1.064 136 N CA -0.525 52.486 53.050 -0.065 0.000 0.952 136 N CB 1.426 39.869 38.487 -0.073 0.000 1.093 136 N HN 0.376 nan 8.380 nan 0.000 0.490 137 I N 1.324 121.842 120.570 -0.087 0.000 2.347 137 I HA 0.069 4.233 4.170 -0.009 0.000 0.294 137 I C 1.325 177.353 176.117 -0.148 0.000 1.090 137 I CA 0.291 61.527 61.300 -0.106 0.000 1.314 137 I CB -0.228 37.748 38.000 -0.041 0.000 1.423 137 I HN 0.403 nan 8.210 nan 0.000 0.503 138 S N 4.946 120.475 115.700 -0.286 0.000 2.626 138 S HA 0.657 5.121 4.470 -0.009 0.000 0.243 138 S C 0.154 174.655 174.600 -0.165 0.000 1.116 138 S CA -0.170 57.840 58.200 -0.317 0.000 1.089 138 S CB 1.347 64.164 63.200 -0.639 0.000 1.180 138 S HN 0.680 nan 8.310 nan 0.000 0.523 139 S N -1.899 113.769 115.700 -0.053 0.000 2.625 139 S HA 0.646 5.111 4.470 -0.009 0.000 0.271 139 S C 0.599 175.312 174.600 0.189 0.000 1.161 139 S CA 0.095 58.363 58.200 0.113 0.000 0.820 139 S CB 0.705 63.993 63.200 0.146 0.000 1.137 139 S HN 1.078 nan 8.310 nan 0.000 0.470 140 A N 1.657 124.588 122.820 0.185 0.000 1.902 140 A HA 0.173 4.487 4.320 -0.009 0.000 0.217 140 A C 2.282 179.822 177.584 -0.074 0.000 1.181 140 A CA 2.230 54.308 52.037 0.070 0.000 0.623 140 A CB -1.561 17.576 19.000 0.229 0.000 0.818 140 A HN 1.468 nan 8.150 nan 0.000 0.443 141 A N -0.564 122.277 122.820 0.035 0.000 2.024 141 A HA 0.123 4.437 4.320 -0.009 0.000 0.220 141 A C 2.015 179.578 177.584 -0.035 0.000 1.164 141 A CA 1.576 53.646 52.037 0.055 0.000 0.643 141 A CB -1.035 18.111 19.000 0.242 0.000 0.806 141 A HN 0.874 nan 8.150 nan 0.000 0.451 142 G N -1.415 107.277 108.800 -0.179 0.000 3.379 142 G HA2 0.401 4.355 3.960 -0.009 0.000 0.253 142 G HA3 0.401 4.355 3.960 -0.009 0.000 0.253 142 G C 0.640 174.908 174.900 -1.053 0.000 1.262 142 G CA 0.143 44.901 45.100 -0.569 0.000 0.959 142 G HN 0.408 nan 8.290 nan 0.000 0.524 143 L N -1.235 119.482 121.223 -0.842 0.000 3.467 143 L HA 0.424 4.758 4.340 -0.009 0.000 0.315 143 L C 0.404 177.039 176.870 -0.391 0.000 1.184 143 L CA 0.028 54.402 54.840 -0.777 0.000 1.124 143 L CB 0.288 42.011 42.059 -0.561 0.000 1.585 143 L HN 0.360 nan 8.230 nan 0.000 0.617 144 M N -2.722 116.828 119.600 -0.083 0.000 2.773 144 M HA 0.604 5.079 4.480 -0.009 0.000 0.270 144 M C -0.316 176.175 176.300 0.318 0.000 1.238 144 M CA -0.624 54.763 55.300 0.146 0.000 0.832 144 M CB 1.272 33.827 32.600 -0.075 0.000 1.672 144 M HN -0.147 nan 8.290 nan 0.000 0.480 145 G N 2.032 110.953 108.800 0.201 0.000 2.741 145 G HA2 0.482 4.436 3.960 -0.009 0.000 0.301 145 G HA3 0.482 4.436 3.960 -0.009 0.000 0.301 145 G C -0.564 174.367 174.900 0.051 0.000 0.834 145 G CA -0.461 44.718 45.100 0.131 0.000 1.683 145 G HN 0.624 nan 8.290 nan 0.000 0.506 146 L N 2.549 123.810 121.223 0.064 0.000 2.385 146 L HA 0.308 4.643 4.340 -0.009 0.000 0.281 146 L C 1.139 178.016 176.870 0.011 0.000 1.106 146 L CA -0.509 54.330 54.840 -0.002 0.000 0.856 146 L CB 0.768 42.833 42.059 0.009 0.000 1.186 146 L HN 0.525 nan 8.230 nan 0.000 0.453 147 A N 5.077 127.880 122.820 -0.028 0.000 2.445 147 A HA 0.358 4.672 4.320 -0.009 0.000 0.242 147 A C 0.926 178.437 177.584 -0.122 0.000 1.075 147 A CA -0.165 51.827 52.037 -0.076 0.000 0.777 147 A CB 0.274 19.217 19.000 -0.096 0.000 1.013 147 A HN 0.942 nan 8.150 nan 0.000 0.493 148 L N 0.484 121.591 121.223 -0.193 0.000 4.639 148 L HA -0.206 4.129 4.340 -0.009 0.000 0.402 148 L C 1.167 178.004 176.870 -0.055 0.000 1.069 148 L CA 0.990 55.699 54.840 -0.217 0.000 1.105 148 L CB -2.619 39.273 42.059 -0.280 0.000 2.122 148 L HN 1.025 nan 8.230 nan 0.000 0.662 149 T N -5.479 109.090 114.554 0.026 0.000 3.043 149 T HA 0.197 4.542 4.350 -0.009 0.000 0.272 149 T C 1.177 175.976 174.700 0.165 0.000 0.990 149 T CA 0.733 62.906 62.100 0.121 0.000 0.897 149 T CB 1.349 70.362 68.868 0.242 0.000 1.111 149 T HN 0.321 nan 8.240 nan 0.000 0.529 150 S N 3.114 118.890 115.700 0.127 0.000 2.368 150 S HA -0.389 4.075 4.470 -0.009 0.000 0.537 150 S C 2.152 176.851 174.600 0.164 0.000 0.914 150 S CA 3.619 61.929 58.200 0.183 0.000 3.388 150 S CB -1.471 61.862 63.200 0.222 0.000 2.356 150 S HN 1.068 nan 8.310 nan 0.000 0.581 151 S N -0.012 115.739 115.700 0.085 0.000 2.407 151 S HA -0.229 4.236 4.470 -0.009 0.000 0.235 151 S C 1.689 176.188 174.600 -0.169 0.000 1.036 151 S CA 2.087 60.050 58.200 -0.396 0.000 1.013 151 S CB -1.032 61.868 63.200 -0.500 0.000 0.820 151 S HN 0.757 nan 8.310 nan 0.000 0.476 152 Y N 2.938 123.182 120.300 -0.093 0.000 2.242 152 Y HA 0.131 4.676 4.550 -0.007 0.000 0.291 152 Y C 2.508 178.423 175.900 0.025 0.000 1.137 152 Y CA 0.871 58.951 58.100 -0.033 0.000 1.181 152 Y CB -0.979 37.482 38.460 0.001 0.000 0.989 152 Y HN 0.276 nan 8.280 nan 0.000 0.527 153 G N -0.268 108.617 108.800 0.141 0.000 2.414 153 G HA2 -0.245 3.709 3.960 -0.009 0.000 0.215 153 G HA3 -0.245 3.709 3.960 -0.009 0.000 0.215 153 G C 1.860 176.846 174.900 0.142 0.000 1.188 153 G CA 0.999 46.198 45.100 0.164 0.000 0.783 153 G HN 0.561 nan 8.290 nan 0.000 0.537 154 A N 0.851 123.697 122.820 0.045 0.000 1.865 154 A HA -0.046 4.268 4.320 -0.009 0.000 0.217 154 A C 2.727 180.323 177.584 0.020 0.000 1.191 154 A CA 2.469 54.519 52.037 0.023 0.000 0.623 154 A CB -0.821 18.192 19.000 0.022 0.000 0.826 154 A HN 0.331 nan 8.150 nan 0.000 0.444 155 S N -0.080 115.571 115.700 -0.082 0.000 2.351 155 S HA -0.149 4.316 4.470 -0.009 0.000 0.220 155 S C 2.011 176.570 174.600 -0.068 0.000 1.035 155 S CA 1.534 59.677 58.200 -0.095 0.000 1.031 155 S CB -0.279 62.826 63.200 -0.158 0.000 0.928 155 S HN 0.448 nan 8.310 nan 0.000 0.433 156 K N 0.291 120.595 120.400 -0.161 0.000 2.218 156 K HA -0.074 4.241 4.320 -0.009 0.000 0.205 156 K C 1.473 178.067 176.600 -0.011 0.000 1.046 156 K CA 0.950 57.135 56.287 -0.169 0.000 0.933 156 K CB -0.470 31.819 32.500 -0.351 0.000 0.728 156 K HN 0.536 nan 8.250 nan 0.000 0.454 157 W N 0.248 121.499 121.300 -0.082 0.000 2.576 157 W HA 0.037 4.672 4.660 -0.042 0.000 0.270 157 W C 2.204 178.709 176.519 -0.025 0.000 1.255 157 W CA 1.218 58.545 57.345 -0.030 0.000 1.314 157 W CB -0.392 29.050 29.460 -0.029 0.000 1.101 157 W HN 0.173 nan 8.180 nan 0.000 0.595 158 G N -0.702 108.214 108.800 0.194 0.000 2.430 158 G HA2 -0.169 3.786 3.960 -0.009 0.000 0.216 158 G HA3 -0.169 3.786 3.960 -0.009 0.000 0.216 158 G C 1.450 176.382 174.900 0.053 0.000 1.146 158 G CA 0.970 46.130 45.100 0.100 0.000 0.793 158 G HN 0.085 nan 8.290 nan 0.000 0.537 159 V N 0.665 120.591 119.914 0.019 0.000 2.427 159 V HA -0.137 3.978 4.120 -0.009 0.000 0.248 159 V C 2.813 178.901 176.094 -0.010 0.000 1.051 159 V CA 2.153 64.445 62.300 -0.013 0.000 1.048 159 V CB -0.336 31.452 31.823 -0.060 0.000 0.666 159 V HN 0.442 nan 8.190 nan 0.000 0.456 160 R N 0.211 120.714 120.500 0.005 0.000 2.091 160 R HA -0.144 4.191 4.340 -0.009 0.000 0.238 160 R C 2.223 178.546 176.300 0.038 0.000 1.136 160 R CA 2.023 58.138 56.100 0.026 0.000 0.959 160 R CB -0.728 29.580 30.300 0.014 0.000 0.856 160 R HN 0.512 nan 8.270 nan 0.000 0.437 161 G N 0.550 109.389 108.800 0.066 0.000 2.408 161 G HA2 -0.193 3.761 3.960 -0.009 0.000 0.215 161 G HA3 -0.193 3.761 3.960 -0.009 0.000 0.215 161 G C 1.253 176.175 174.900 0.037 0.000 1.156 161 G CA 0.326 45.462 45.100 0.060 0.000 0.793 161 G HN 0.274 nan 8.290 nan 0.000 0.535 162 L N 1.680 122.924 121.223 0.034 0.000 2.083 162 L HA -0.022 4.312 4.340 -0.009 0.000 0.209 162 L C 2.858 179.741 176.870 0.022 0.000 1.083 162 L CA 2.101 56.961 54.840 0.033 0.000 0.752 162 L CB -0.495 41.590 42.059 0.043 0.000 0.899 162 L HN 0.199 nan 8.230 nan 0.000 0.433 163 S N -0.951 114.755 115.700 0.009 0.000 2.423 163 S HA -0.133 4.332 4.470 -0.009 0.000 0.231 163 S C 1.826 176.424 174.600 -0.002 0.000 1.014 163 S CA 1.023 59.220 58.200 -0.004 0.000 0.965 163 S CB -0.205 62.984 63.200 -0.019 0.000 0.785 163 S HN 0.485 nan 8.310 nan 0.000 0.495 164 K N 1.177 121.580 120.400 0.005 0.000 2.021 164 K HA 0.055 4.369 4.320 -0.009 0.000 0.205 164 K C 2.240 178.840 176.600 0.000 0.000 1.047 164 K CA 1.108 57.396 56.287 0.001 0.000 0.943 164 K CB -0.527 31.976 32.500 0.006 0.000 0.725 164 K HN 0.365 nan 8.250 nan 0.000 0.439 165 L N -0.110 121.119 121.223 0.008 0.000 2.046 165 L HA -0.018 4.317 4.340 -0.009 0.000 0.208 165 L C 2.327 179.201 176.870 0.006 0.000 1.077 165 L CA 1.922 56.767 54.840 0.009 0.000 0.747 165 L CB -0.898 41.170 42.059 0.015 0.000 0.896 165 L HN -0.006 nan 8.230 nan 0.000 0.432 166 A N 0.249 123.074 122.820 0.008 0.000 1.933 166 A HA 0.023 4.338 4.320 -0.009 0.000 0.218 166 A C 2.538 180.117 177.584 -0.008 0.000 1.175 166 A CA 1.840 53.878 52.037 0.002 0.000 0.628 166 A CB -1.127 17.873 19.000 -0.001 0.000 0.814 166 A HN 0.661 nan 8.150 nan 0.000 0.444 167 A N -0.620 122.193 122.820 -0.011 0.000 1.930 167 A HA 0.036 4.350 4.320 -0.009 0.000 0.217 167 A C 2.210 179.783 177.584 -0.018 0.000 1.175 167 A CA 1.685 53.711 52.037 -0.019 0.000 0.627 167 A CB -0.794 18.191 19.000 -0.024 0.000 0.815 167 A HN 0.359 nan 8.150 nan 0.000 0.443 168 V N 0.123 120.029 119.914 -0.013 0.000 2.307 168 V HA -0.250 3.865 4.120 -0.009 0.000 0.245 168 V C 2.392 178.482 176.094 -0.007 0.000 1.045 168 V CA 2.272 64.565 62.300 -0.011 0.000 1.024 168 V CB -0.790 31.029 31.823 -0.007 0.000 0.651 168 V HN 0.640 nan 8.190 nan 0.000 0.449 169 E N -0.112 120.085 120.200 -0.004 0.000 2.107 169 E HA -0.101 4.243 4.350 -0.009 0.000 0.191 169 E C 2.048 178.645 176.600 -0.005 0.000 0.982 169 E CA 0.976 57.375 56.400 -0.002 0.000 0.809 169 E CB -0.075 29.626 29.700 0.001 0.000 0.756 169 E HN 0.489 nan 8.360 nan 0.000 0.459 170 L N 0.219 121.437 121.223 -0.008 0.000 2.558 170 L HA 0.111 4.445 4.340 -0.009 0.000 0.225 170 L C 2.285 179.151 176.870 -0.006 0.000 1.128 170 L CA 0.042 54.876 54.840 -0.010 0.000 0.868 170 L CB -0.224 41.825 42.059 -0.016 0.000 1.006 170 L HN 0.191 nan 8.230 nan 0.000 0.454 171 G N 1.120 109.917 108.800 -0.005 0.000 2.649 171 G HA2 -0.401 3.554 3.960 -0.009 0.000 0.220 171 G HA3 -0.401 3.554 3.960 -0.009 0.000 0.220 171 G C 1.585 176.491 174.900 0.010 0.000 1.189 171 G CA 1.833 46.933 45.100 0.000 0.000 0.777 171 G HN 0.438 nan 8.290 nan 0.000 0.602 172 T N -1.097 113.463 114.554 0.009 0.000 2.977 172 T HA -0.032 4.313 4.350 -0.009 0.000 0.271 172 T C 1.481 176.187 174.700 0.010 0.000 1.105 172 T CA 1.527 63.634 62.100 0.013 0.000 1.116 172 T CB -0.095 68.779 68.868 0.010 0.000 0.878 172 T HN 0.306 nan 8.240 nan 0.000 0.509 173 D N 1.595 121.998 120.400 0.005 0.000 2.340 173 D HA 0.085 4.720 4.640 -0.009 0.000 0.220 173 D C 0.656 176.959 176.300 0.005 0.000 1.039 173 D CA 0.006 54.008 54.000 0.002 0.000 0.866 173 D CB -0.011 40.786 40.800 -0.004 0.000 0.913 173 D HN 0.461 nan 8.370 nan 0.000 0.523 174 R N 0.040 120.546 120.500 0.011 0.000 3.776 174 R HA -0.152 4.182 4.340 -0.009 0.000 0.312 174 R C -0.276 176.029 176.300 0.008 0.000 1.181 174 R CA 0.402 56.511 56.100 0.016 0.000 0.836 174 R CB -2.231 28.078 30.300 0.015 0.000 1.324 174 R HN 0.277 nan 8.270 nan 0.000 0.501 175 I N 1.765 122.336 120.570 0.001 0.000 2.337 175 I HA 0.230 4.394 4.170 -0.009 0.000 0.285 175 I C 0.495 176.606 176.117 -0.009 0.000 1.041 175 I CA -0.565 60.731 61.300 -0.007 0.000 1.199 175 I CB 1.088 39.079 38.000 -0.015 0.000 1.370 175 I HN 0.007 nan 8.210 nan 0.000 0.470 176 R N 4.750 125.246 120.500 -0.008 0.000 2.410 176 R HA 0.646 4.981 4.340 -0.009 0.000 0.288 176 R C -0.918 175.371 176.300 -0.019 0.000 1.051 176 R CA -0.549 55.543 56.100 -0.012 0.000 1.021 176 R CB 1.639 31.936 30.300 -0.006 0.000 1.032 176 R HN 0.309 nan 8.270 nan 0.000 0.481 177 V N 2.900 122.800 119.914 -0.023 0.000 2.524 177 V HA 0.328 4.442 4.120 -0.009 0.000 0.297 177 V C -0.869 175.210 176.094 -0.025 0.000 1.035 177 V CA -0.874 61.411 62.300 -0.025 0.000 0.867 177 V CB 1.629 33.437 31.823 -0.026 0.000 1.004 177 V HN 0.872 nan 8.190 nan 0.000 0.426 178 N N 1.715 120.399 118.700 -0.026 0.000 2.357 178 N HA 0.761 5.496 4.740 -0.009 0.000 0.284 178 N C -0.888 174.598 175.510 -0.039 0.000 1.236 178 N CA -0.786 52.249 53.050 -0.024 0.000 0.774 178 N CB 2.346 40.823 38.487 -0.018 0.000 1.534 178 N HN 0.699 nan 8.380 nan 0.000 0.478 179 S N -0.253 115.424 115.700 -0.039 0.000 2.578 179 S HA 0.745 5.209 4.470 -0.009 0.000 0.301 179 S C -0.679 173.848 174.600 -0.121 0.000 1.091 179 S CA -0.660 57.462 58.200 -0.130 0.000 1.032 179 S CB 1.458 64.543 63.200 -0.192 0.000 1.064 179 S HN 0.239 nan 8.310 nan 0.000 0.508 180 V N 2.626 122.406 119.914 -0.224 0.000 2.628 180 V HA 0.483 4.598 4.120 -0.009 0.000 0.306 180 V C -0.623 175.312 176.094 -0.265 0.000 1.045 180 V CA -0.653 61.582 62.300 -0.109 0.000 0.905 180 V CB 1.642 33.431 31.823 -0.057 0.000 0.997 180 V HN 1.006 nan 8.190 nan 0.000 0.436 181 H N 3.999 123.056 119.070 -0.022 0.000 2.448 181 H HA 0.277 4.842 4.556 0.015 0.000 0.237 181 H C -2.665 172.683 175.328 0.033 0.000 1.391 181 H CA -1.456 54.582 56.048 -0.017 0.000 1.477 181 H CB 1.591 31.316 29.762 -0.063 0.000 1.520 181 H HN 0.456 nan 8.280 nan 0.000 0.502 182 P HA 0.066 nan 4.420 nan 0.000 0.272 182 P C 0.640 178.057 177.300 0.195 0.000 1.223 182 P CA 0.081 63.256 63.100 0.124 0.000 0.784 182 P CB 1.779 33.525 31.700 0.076 0.000 0.923 183 G N 1.648 110.573 108.800 0.210 0.000 2.702 183 G HA2 0.368 4.322 3.960 -0.009 0.000 0.254 183 G HA3 0.368 4.322 3.960 -0.009 0.000 0.254 183 G C 0.159 175.082 174.900 0.038 0.000 1.380 183 G CA -0.792 44.524 45.100 0.359 0.000 1.042 183 G HN 0.368 nan 8.290 nan 0.000 0.557 184 M N 1.783 121.162 119.600 -0.368 0.000 2.751 184 M HA 0.036 4.511 4.480 -0.009 0.000 0.374 184 M C -0.132 175.990 176.300 -0.296 0.000 1.801 184 M CA 0.806 55.818 55.300 -0.481 0.000 1.188 184 M CB -1.224 30.791 32.600 -0.975 0.000 2.134 184 M HN 0.242 nan 8.290 nan 0.000 0.470 185 T N 4.099 118.556 114.554 -0.161 0.000 2.823 185 T HA 0.306 4.650 4.350 -0.009 0.000 0.279 185 T C -0.648 174.010 174.700 -0.069 0.000 0.998 185 T CA -0.470 61.580 62.100 -0.082 0.000 0.994 185 T CB 1.176 70.026 68.868 -0.030 0.000 0.960 185 T HN 0.388 nan 8.240 nan 0.000 0.448 186 Y N 2.464 122.687 120.300 -0.129 0.000 2.480 186 Y HA 0.451 4.995 4.550 -0.010 0.000 0.341 186 Y C 0.560 176.413 175.900 -0.077 0.000 1.031 186 Y CA 0.731 58.763 58.100 -0.112 0.000 1.295 186 Y CB 0.433 38.831 38.460 -0.103 0.000 1.162 186 Y HN 0.652 nan 8.280 nan 0.000 0.523 187 T N 6.656 120.887 114.554 -0.537 0.000 2.840 187 T HA 0.251 4.596 4.350 -0.009 0.000 0.317 187 T C -2.326 172.088 174.700 -0.476 0.000 1.401 187 T CA -1.607 60.275 62.100 -0.363 0.000 1.028 187 T CB 1.756 70.520 68.868 -0.175 0.000 1.317 187 T HN 0.306 nan 8.240 nan 0.000 0.495 188 P HA -0.097 nan 4.420 nan 0.000 0.220 188 P C 1.578 178.765 177.300 -0.187 0.000 1.144 188 P CA 0.688 63.656 63.100 -0.220 0.000 0.800 188 P CB 0.118 31.747 31.700 -0.118 0.000 0.772 189 M N -0.209 119.285 119.600 -0.177 0.000 2.081 189 M HA -0.087 4.387 4.480 -0.009 0.000 0.261 189 M C 1.573 177.771 176.300 -0.169 0.000 1.075 189 M CA 2.458 57.674 55.300 -0.140 0.000 1.133 189 M CB -1.557 30.973 32.600 -0.118 0.000 1.330 189 M HN -0.049 nan 8.290 nan 0.000 0.414 190 T N -0.321 114.099 114.554 -0.223 0.000 2.962 190 T HA 0.064 4.409 4.350 -0.009 0.000 0.270 190 T C 1.912 176.452 174.700 -0.267 0.000 1.088 190 T CA 1.174 63.131 62.100 -0.238 0.000 1.127 190 T CB -0.879 67.827 68.868 -0.269 0.000 0.883 190 T HN 0.439 nan 8.240 nan 0.000 0.493 191 A N 2.242 124.848 122.820 -0.357 0.000 1.972 191 A HA -0.104 4.211 4.320 -0.009 0.000 0.219 191 A C 2.245 179.752 177.584 -0.127 0.000 1.169 191 A CA 1.105 52.965 52.037 -0.296 0.000 0.635 191 A CB -0.341 18.474 19.000 -0.308 0.000 0.810 191 A HN 0.429 nan 8.150 nan 0.000 0.446 192 E N 0.060 120.191 120.200 -0.116 0.000 2.511 192 E HA -0.035 4.310 4.350 -0.009 0.000 0.196 192 E C 0.932 177.500 176.600 -0.053 0.000 1.066 192 E CA 1.114 57.474 56.400 -0.067 0.000 0.871 192 E CB -0.632 29.032 29.700 -0.061 0.000 0.863 192 E HN 0.667 nan 8.360 nan 0.000 0.520 193 T N -0.853 113.659 114.554 -0.070 0.000 3.086 193 T HA 0.281 4.626 4.350 -0.009 0.000 0.250 193 T C 1.268 175.955 174.700 -0.021 0.000 1.074 193 T CA 0.261 62.332 62.100 -0.048 0.000 0.988 193 T CB 0.440 69.265 68.868 -0.073 0.000 0.988 193 T HN 0.266 nan 8.240 nan 0.000 0.530 194 G N 2.609 111.402 108.800 -0.013 0.000 2.273 194 G HA2 -0.211 3.744 3.960 -0.009 0.000 0.280 194 G HA3 -0.211 3.744 3.960 -0.009 0.000 0.280 194 G C -0.084 174.837 174.900 0.035 0.000 1.047 194 G CA -0.531 44.581 45.100 0.020 0.000 0.869 194 G HN 0.505 nan 8.290 nan 0.000 0.502 195 I N 0.784 121.365 120.570 0.020 0.000 2.363 195 I HA 0.189 4.354 4.170 -0.009 0.000 0.292 195 I C 1.322 177.493 176.117 0.091 0.000 1.075 195 I CA -0.643 60.662 61.300 0.009 0.000 1.333 195 I CB 0.403 38.343 38.000 -0.100 0.000 1.415 195 I HN 0.162 nan 8.210 nan 0.000 0.502 196 R N 5.643 126.187 120.500 0.073 0.000 2.402 196 R HA 0.028 4.363 4.340 -0.009 0.000 0.331 196 R C 0.443 176.744 176.300 0.003 0.000 1.040 196 R CA -0.065 56.067 56.100 0.052 0.000 0.980 196 R CB 0.283 30.621 30.300 0.063 0.000 0.967 196 R HN 0.625 nan 8.270 nan 0.000 0.440 197 Q N 1.546 121.294 119.800 -0.087 0.000 2.396 197 Q HA 0.341 4.676 4.340 -0.009 0.000 0.221 197 Q C 0.030 175.921 176.000 -0.182 0.000 1.025 197 Q CA 0.247 55.894 55.803 -0.260 0.000 0.946 197 Q CB 1.121 29.347 28.738 -0.853 0.000 1.224 197 Q HN 0.763 nan 8.270 nan 0.000 0.539 198 G N 1.654 110.349 108.800 -0.176 0.000 2.721 198 G HA2 -0.226 3.729 3.960 -0.009 0.000 0.686 198 G HA3 -0.226 3.729 3.960 -0.009 0.000 0.686 198 G C -0.921 173.945 174.900 -0.057 0.000 1.236 198 G CA -0.196 44.838 45.100 -0.111 0.000 0.786 198 G HN 0.865 nan 8.290 nan 0.000 0.616 199 E N 0.305 120.479 120.200 -0.043 0.000 2.760 199 E HA 0.347 4.691 4.350 -0.009 0.000 0.268 199 E C 1.775 178.369 176.600 -0.009 0.000 0.935 199 E CA 2.338 58.725 56.400 -0.022 0.000 0.960 199 E CB -0.163 29.524 29.700 -0.021 0.000 0.931 199 E HN 2.426 nan 8.360 nan 0.000 0.483 200 G N 4.339 113.140 108.800 0.002 0.000 2.216 200 G HA2 -0.392 3.562 3.960 -0.009 0.000 0.269 200 G HA3 -0.392 3.562 3.960 -0.009 0.000 0.269 200 G C 0.823 175.732 174.900 0.015 0.000 0.981 200 G CA 0.681 45.784 45.100 0.006 0.000 0.658 200 G HN 0.662 nan 8.290 nan 0.000 0.539 201 N N -0.955 117.762 118.700 0.027 0.000 2.461 201 N HA 0.060 4.794 4.740 -0.009 0.000 0.188 201 N C -0.255 175.330 175.510 0.125 0.000 1.134 201 N CA 0.491 53.570 53.050 0.048 0.000 0.878 201 N CB 0.218 38.717 38.487 0.020 0.000 0.972 201 N HN 0.485 nan 8.380 nan 0.000 0.456 202 Y N 2.084 122.351 120.300 -0.054 0.000 2.594 202 Y HA 0.322 4.865 4.550 -0.012 0.000 0.338 202 Y C -1.973 173.891 175.900 -0.060 0.000 1.019 202 Y CA -2.592 55.465 58.100 -0.071 0.000 1.306 202 Y CB 1.466 39.854 38.460 -0.121 0.000 1.094 202 Y HN -0.072 nan 8.280 nan 0.000 0.534 203 P HA -0.041 nan 4.420 nan 0.000 0.237 203 P C -0.144 176.984 177.300 -0.286 0.000 1.178 203 P CA 0.961 63.929 63.100 -0.221 0.000 0.766 203 P CB 0.518 32.141 31.700 -0.127 0.000 0.876 204 N N -0.583 117.775 118.700 -0.570 0.000 2.279 204 N HA 0.065 4.800 4.740 -0.009 0.000 0.226 204 N C -0.134 175.273 175.510 -0.172 0.000 1.126 204 N CA 0.318 53.157 53.050 -0.351 0.000 0.846 204 N CB 0.171 38.470 38.487 -0.313 0.000 1.050 204 N HN 0.044 nan 8.380 nan 0.000 0.502 205 T N -0.486 113.968 114.554 -0.167 0.000 2.881 205 T HA 0.331 4.676 4.350 -0.009 0.000 0.290 205 T C -2.035 172.678 174.700 0.023 0.000 1.000 205 T CA -2.062 60.046 62.100 0.012 0.000 0.978 205 T CB 1.542 70.412 68.868 0.003 0.000 0.997 205 T HN -0.217 nan 8.240 nan 0.000 0.443 206 P HA -0.083 nan 4.420 nan 0.000 0.216 206 P C 1.677 178.995 177.300 0.030 0.000 1.154 206 P CA 1.377 64.502 63.100 0.042 0.000 0.865 206 P CB 0.069 31.802 31.700 0.055 0.000 0.789 207 M N -2.672 116.950 119.600 0.037 0.000 2.539 207 M HA -0.018 4.456 4.480 -0.009 0.000 0.261 207 M C 1.576 177.888 176.300 0.019 0.000 1.069 207 M CA 1.541 56.858 55.300 0.028 0.000 1.081 207 M CB -0.991 31.628 32.600 0.031 0.000 1.412 207 M HN 0.141 nan 8.290 nan 0.000 0.482 208 G N 2.044 110.852 108.800 0.013 0.000 2.220 208 G HA2 -0.317 3.638 3.960 -0.009 0.000 0.269 208 G HA3 -0.317 3.638 3.960 -0.009 0.000 0.269 208 G C 0.297 175.216 174.900 0.032 0.000 0.977 208 G CA 1.008 46.109 45.100 0.003 0.000 0.634 208 G HN 0.588 nan 8.290 nan 0.000 0.539 209 R N -1.054 119.474 120.500 0.047 0.000 2.837 209 R HA 0.772 5.107 4.340 -0.009 0.000 0.271 209 R C -0.559 175.767 176.300 0.043 0.000 0.993 209 R CA -0.894 55.237 56.100 0.051 0.000 0.931 209 R CB 1.709 32.014 30.300 0.009 0.000 1.206 209 R HN 0.190 nan 8.270 nan 0.000 0.474 210 V N 1.571 121.479 119.914 -0.010 0.000 2.607 210 V HA 0.416 4.530 4.120 -0.009 0.000 0.289 210 V C 1.064 177.117 176.094 -0.067 0.000 1.053 210 V CA 0.056 62.288 62.300 -0.113 0.000 0.996 210 V CB 1.277 32.986 31.823 -0.188 0.000 0.995 210 V HN 0.933 nan 8.190 nan 0.000 0.476 214 P HA -0.121 nan 4.420 nan 0.000 0.222 214 P C 1.151 178.458 177.300 0.012 0.000 1.147 214 P CA 1.458 64.569 63.100 0.017 0.000 0.790 214 P CB 0.158 31.868 31.700 0.018 0.000 0.780 215 G N 0.761 109.568 108.800 0.010 0.000 2.448 215 G HA2 -0.214 3.741 3.960 -0.009 0.000 0.219 215 G HA3 -0.214 3.741 3.960 -0.009 0.000 0.219 215 G C 1.497 176.401 174.900 0.006 0.000 1.127 215 G CA 0.440 45.544 45.100 0.006 0.000 0.766 215 G HN 0.320 nan 8.290 nan 0.000 0.552 216 E N 0.138 120.343 120.200 0.008 0.000 2.028 216 E HA -0.079 4.266 4.350 -0.009 0.000 0.190 216 E C 2.418 179.026 176.600 0.013 0.000 0.984 216 E CA 0.801 57.207 56.400 0.010 0.000 0.800 216 E CB -0.151 29.555 29.700 0.010 0.000 0.758 216 E HN 0.415 nan 8.360 nan 0.000 0.448 217 I N 1.617 122.196 120.570 0.015 0.000 2.493 217 I HA -0.181 3.983 4.170 -0.009 0.000 0.254 217 I C 2.363 178.487 176.117 0.012 0.000 1.160 217 I CA 1.056 62.366 61.300 0.017 0.000 1.445 217 I CB -0.530 37.482 38.000 0.019 0.000 1.086 217 I HN 0.033 nan 8.210 nan 0.000 0.433 218 A N 0.550 123.375 122.820 0.009 0.000 1.929 218 A HA 0.025 4.340 4.320 -0.009 0.000 0.216 218 A C 2.506 180.093 177.584 0.004 0.000 1.176 218 A CA 1.408 53.448 52.037 0.006 0.000 0.628 218 A CB -1.419 17.584 19.000 0.004 0.000 0.816 218 A HN 0.415 nan 8.150 nan 0.000 0.444 219 G N -0.353 108.451 108.800 0.005 0.000 2.462 219 G HA2 -0.005 3.950 3.960 -0.009 0.000 0.220 219 G HA3 -0.005 3.950 3.960 -0.009 0.000 0.220 219 G C 1.640 176.543 174.900 0.006 0.000 1.121 219 G CA 1.394 46.497 45.100 0.005 0.000 0.758 219 G HN 0.736 nan 8.290 nan 0.000 0.559 220 A N 0.192 123.017 122.820 0.009 0.000 1.873 220 A HA 0.113 4.428 4.320 -0.009 0.000 0.215 220 A C 2.606 180.194 177.584 0.005 0.000 1.186 220 A CA 1.707 53.750 52.037 0.010 0.000 0.616 220 A CB -0.682 18.327 19.000 0.015 0.000 0.823 220 A HN 0.228 nan 8.150 nan 0.000 0.442 221 V N -0.001 119.914 119.914 0.002 0.000 2.219 221 V HA -0.297 3.817 4.120 -0.009 0.000 0.248 221 V C 2.598 178.692 176.094 -0.002 0.000 1.053 221 V CA 2.269 64.568 62.300 -0.002 0.000 1.009 221 V CB -1.127 30.695 31.823 -0.002 0.000 0.636 221 V HN 0.378 nan 8.190 nan 0.000 0.445 222 V N 0.398 120.311 119.914 -0.002 0.000 2.278 222 V HA -0.356 3.759 4.120 -0.009 0.000 0.251 222 V C 2.546 178.639 176.094 -0.002 0.000 1.062 222 V CA 2.475 64.773 62.300 -0.003 0.000 1.038 222 V CB -0.949 30.871 31.823 -0.004 0.000 0.646 222 V HN 0.569 nan 8.190 nan 0.000 0.447 223 K N 0.299 120.700 120.400 0.002 0.000 2.044 223 K HA -0.199 4.116 4.320 -0.009 0.000 0.210 223 K C 2.064 178.668 176.600 0.005 0.000 1.049 223 K CA 1.984 58.273 56.287 0.004 0.000 0.927 223 K CB -0.437 32.068 32.500 0.007 0.000 0.713 223 K HN 0.495 nan 8.250 nan 0.000 0.443 224 L N 0.633 121.858 121.223 0.004 0.000 2.109 224 L HA -0.169 4.165 4.340 -0.009 0.000 0.207 224 L C 2.514 179.385 176.870 0.002 0.000 1.086 224 L CA 0.241 55.083 54.840 0.003 0.000 0.760 224 L CB -0.400 41.659 42.059 -0.000 0.000 0.910 224 L HN 0.094 nan 8.230 nan 0.000 0.437 225 L N -0.064 121.158 121.223 -0.002 0.000 2.081 225 L HA -0.134 4.201 4.340 -0.009 0.000 0.212 225 L C 1.938 178.806 176.870 -0.003 0.000 1.080 225 L CA 1.180 56.017 54.840 -0.004 0.000 0.754 225 L CB -1.001 41.053 42.059 -0.008 0.000 0.893 225 L HN 0.376 nan 8.230 nan 0.000 0.433 226 S N -1.234 114.465 115.700 -0.001 0.000 2.617 226 S HA 0.048 4.512 4.470 -0.009 0.000 0.259 226 S C 0.610 175.214 174.600 0.007 0.000 1.301 226 S CA -0.229 57.971 58.200 0.000 0.000 0.984 226 S CB 0.407 63.607 63.200 0.000 0.000 0.954 226 S HN 0.262 nan 8.310 nan 0.000 0.572 227 D N -0.127 120.277 120.400 0.007 0.000 2.340 227 D HA 0.134 4.769 4.640 -0.009 0.000 0.220 227 D C 1.333 177.643 176.300 0.017 0.000 1.039 227 D CA 0.301 54.309 54.000 0.013 0.000 0.866 227 D CB -0.224 40.581 40.800 0.008 0.000 0.913 227 D HN 0.570 nan 8.370 nan 0.000 0.523 228 T N -0.195 114.367 114.554 0.014 0.000 2.684 228 T HA -0.157 4.187 4.350 -0.009 0.000 0.267 228 T C 1.665 176.382 174.700 0.029 0.000 1.036 228 T CA 1.390 63.500 62.100 0.017 0.000 1.148 228 T CB -0.276 68.599 68.868 0.013 0.000 0.863 228 T HN 0.242 nan 8.240 nan 0.000 0.436 229 S N 1.897 117.616 115.700 0.032 0.000 2.699 229 S HA 0.179 4.644 4.470 -0.009 0.000 0.251 229 S C 1.544 176.181 174.600 0.062 0.000 1.179 229 S CA -0.039 58.188 58.200 0.046 0.000 1.200 229 S CB -0.481 62.736 63.200 0.029 0.000 0.848 229 S HN 0.476 nan 8.310 nan 0.000 0.472 230 S N -0.160 115.582 115.700 0.071 0.000 2.584 230 S HA -0.068 4.397 4.470 -0.009 0.000 0.240 230 S C 0.717 175.423 174.600 0.177 0.000 0.975 230 S CA 0.279 58.531 58.200 0.086 0.000 0.949 230 S CB -0.616 62.618 63.200 0.057 0.000 0.761 230 S HN 0.703 nan 8.310 nan 0.000 0.536 231 Y N 1.164 121.463 120.300 -0.003 0.000 2.641 231 Y HA 0.476 5.024 4.550 -0.003 0.000 0.248 231 Y C -0.325 175.574 175.900 -0.001 0.000 1.170 231 Y CA -1.441 56.658 58.100 -0.002 0.000 1.201 231 Y CB 0.599 39.058 38.460 -0.001 0.000 1.232 231 Y HN 0.065 nan 8.280 nan 0.000 0.537 232 V N 1.178 121.106 119.914 0.023 0.000 2.350 232 V HA 0.540 4.655 4.120 -0.009 0.000 0.276 232 V C 0.035 176.093 176.094 -0.060 0.000 1.028 232 V CA -0.182 62.088 62.300 -0.050 0.000 0.860 232 V CB 1.192 33.010 31.823 -0.008 0.000 0.990 232 V HN 0.213 nan 8.190 nan 0.000 0.453 233 T N 3.045 117.540 114.554 -0.100 0.000 3.193 233 T HA 0.572 4.917 4.350 -0.009 0.000 0.332 233 T C 0.394 175.052 174.700 -0.069 0.000 1.208 233 T CA 0.598 62.656 62.100 -0.070 0.000 1.080 233 T CB 1.120 69.951 68.868 -0.061 0.000 1.180 233 T HN 1.581 nan 8.240 nan 0.000 0.469 234 G N 2.177 110.950 108.800 -0.044 0.000 2.147 234 G HA2 0.104 4.059 3.960 -0.009 0.000 0.244 234 G HA3 0.104 4.059 3.960 -0.009 0.000 0.244 234 G C 0.277 175.158 174.900 -0.030 0.000 1.005 234 G CA 0.242 45.321 45.100 -0.035 0.000 0.713 234 G HN 1.249 nan 8.290 nan 0.000 0.515 235 A N -0.308 122.495 122.820 -0.028 0.000 2.269 235 A HA 0.894 5.209 4.320 -0.009 0.000 0.327 235 A C 0.238 177.831 177.584 0.014 0.000 1.112 235 A CA 0.104 52.130 52.037 -0.018 0.000 0.865 235 A CB 0.799 19.783 19.000 -0.027 0.000 1.227 235 A HN 1.083 nan 8.150 nan 0.000 0.498 236 E N 0.211 120.425 120.200 0.023 0.000 2.241 236 E HA 0.536 4.881 4.350 -0.009 0.000 0.263 236 E C -2.025 174.618 176.600 0.073 0.000 0.882 236 E CA -0.712 55.744 56.400 0.094 0.000 0.769 236 E CB 1.581 31.300 29.700 0.032 0.000 1.185 236 E HN 0.299 nan 8.360 nan 0.000 0.415 237 L N 2.780 124.084 121.223 0.136 0.000 2.318 237 L HA 0.547 4.882 4.340 -0.009 0.000 0.277 237 L C -0.662 176.281 176.870 0.122 0.000 1.008 237 L CA -0.474 54.415 54.840 0.082 0.000 0.846 237 L CB 1.149 43.238 42.059 0.050 0.000 1.220 237 L HN 0.791 nan 8.230 nan 0.000 0.423 238 A N 4.380 127.242 122.820 0.070 0.000 2.401 238 A HA 0.586 4.901 4.320 -0.009 0.000 0.259 238 A C -0.241 177.392 177.584 0.081 0.000 1.103 238 A CA -0.317 51.769 52.037 0.083 0.000 0.789 238 A CB 0.501 19.507 19.000 0.010 0.000 1.035 238 A HN 0.526 nan 8.150 nan 0.000 0.491 239 V N 3.194 123.169 119.914 0.101 0.000 2.361 239 V HA 0.209 4.323 4.120 -0.009 0.000 0.252 239 V C -0.773 175.382 176.094 0.101 0.000 0.986 239 V CA -0.032 62.316 62.300 0.080 0.000 1.033 239 V CB 0.099 31.958 31.823 0.060 0.000 1.282 239 V HN 1.001 nan 8.190 nan 0.000 0.514 240 D N 0.157 120.633 120.400 0.127 0.000 2.563 240 D HA 0.287 4.922 4.640 -0.009 0.000 0.237 240 D C 1.393 177.782 176.300 0.149 0.000 1.282 240 D CA 0.235 54.340 54.000 0.175 0.000 0.816 240 D CB 0.605 41.619 40.800 0.356 0.000 1.066 240 D HN 0.456 nan 8.370 nan 0.000 0.501 241 G N 0.391 109.249 108.800 0.096 0.000 2.305 241 G HA2 -0.027 3.928 3.960 -0.009 0.000 0.287 241 G HA3 -0.027 3.928 3.960 -0.009 0.000 0.287 241 G C 1.273 176.235 174.900 0.104 0.000 1.036 241 G CA 0.485 45.632 45.100 0.078 0.000 0.887 241 G HN 1.379 nan 8.290 nan 0.000 0.505 242 G N -2.117 106.755 108.800 0.120 0.000 2.199 242 G HA2 -0.358 3.597 3.960 -0.009 0.000 0.254 242 G HA3 -0.358 3.597 3.960 -0.009 0.000 0.254 242 G C 1.352 176.363 174.900 0.184 0.000 0.982 242 G CA 0.992 46.163 45.100 0.117 0.000 0.632 242 G HN 1.326 nan 8.290 nan 0.000 0.529 243 W N 2.304 123.613 121.300 0.015 0.000 2.277 243 W HA -0.240 4.423 4.660 0.006 0.000 0.327 243 W C 2.614 179.125 176.519 -0.014 0.000 1.284 243 W CA 3.706 61.058 57.345 0.011 0.000 1.277 243 W CB -0.986 28.503 29.460 0.049 0.000 1.141 243 W HN 0.506 nan 8.180 nan 0.000 0.482 244 T N -3.190 111.403 114.554 0.065 0.000 3.023 244 T HA -0.112 4.233 4.350 -0.009 0.000 0.266 244 T C 1.757 176.416 174.700 -0.067 0.000 1.093 244 T CA 1.471 63.508 62.100 -0.105 0.000 1.129 244 T CB -0.855 67.949 68.868 -0.107 0.000 0.899 244 T HN 0.147 nan 8.240 nan 0.000 0.491 245 T N 1.069 115.618 114.554 -0.009 0.000 2.720 245 T HA 0.257 4.601 4.350 -0.009 0.000 0.268 245 T C 0.848 175.542 174.700 -0.010 0.000 1.037 245 T CA 1.601 63.697 62.100 -0.007 0.000 1.144 245 T CB -0.706 68.172 68.868 0.017 0.000 0.864 245 T HN 0.785 nan 8.240 nan 0.000 0.444 246 G N 0.062 108.858 108.800 -0.006 0.000 2.377 246 G HA2 0.452 4.406 3.960 -0.009 0.000 0.297 246 G HA3 0.452 4.406 3.960 -0.009 0.000 0.297 246 G C -3.256 171.647 174.900 0.005 0.000 1.547 246 G CA -1.209 43.892 45.100 0.001 0.000 0.833 246 G HN -0.008 nan 8.290 nan 0.000 0.583 247 P HA 0.266 nan 4.420 nan 0.000 0.264 247 P C 0.646 177.989 177.300 0.071 0.000 1.183 247 P CA 0.184 63.290 63.100 0.009 0.000 0.763 247 P CB 0.758 32.626 31.700 0.281 0.000 0.807 248 T N 1.430 116.014 114.554 0.050 0.000 2.766 248 T HA 0.043 4.388 4.350 -0.009 0.000 0.295 248 T C 1.629 176.391 174.700 0.104 0.000 1.024 248 T CA -0.561 61.580 62.100 0.068 0.000 1.018 248 T CB 0.273 69.167 68.868 0.043 0.000 1.002 248 T HN 0.060 nan 8.240 nan 0.000 0.532 249 V N 2.835 122.792 119.914 0.072 0.000 2.250 249 V HA -0.212 3.902 4.120 -0.009 0.000 0.250 249 V C 2.650 178.790 176.094 0.077 0.000 1.060 249 V CA 2.507 64.846 62.300 0.065 0.000 1.030 249 V CB -0.846 31.002 31.823 0.041 0.000 0.643 249 V HN 0.890 nan 8.190 nan 0.000 0.445 250 K N -1.092 119.354 120.400 0.077 0.000 2.044 250 K HA -0.277 4.037 4.320 -0.009 0.000 0.210 250 K C 2.237 178.903 176.600 0.110 0.000 1.049 250 K CA 2.329 58.662 56.287 0.077 0.000 0.927 250 K CB -0.391 32.149 32.500 0.067 0.000 0.713 250 K HN 0.562 nan 8.250 nan 0.000 0.443 251 Y N 0.704 121.009 120.300 0.008 0.000 2.224 251 Y HA -0.204 4.340 4.550 -0.010 0.000 0.289 251 Y C 1.801 177.708 175.900 0.011 0.000 1.146 251 Y CA 1.328 59.435 58.100 0.011 0.000 1.182 251 Y CB -0.004 38.467 38.460 0.017 0.000 0.983 251 Y HN -0.141 nan 8.280 nan 0.000 0.524 252 V N 0.054 120.041 119.914 0.122 0.000 2.453 252 V HA -0.323 3.792 4.120 -0.009 0.000 0.247 252 V C 2.290 178.376 176.094 -0.013 0.000 1.048 252 V CA 1.995 64.317 62.300 0.036 0.000 1.049 252 V CB -0.612 31.251 31.823 0.066 0.000 0.672 252 V HN 0.429 nan 8.190 nan 0.000 0.457 253 M N -0.253 119.349 119.600 0.004 0.000 2.549 253 M HA 0.050 4.524 4.480 -0.009 0.000 0.260 253 M C 1.619 177.900 176.300 -0.032 0.000 1.076 253 M CA 1.352 56.647 55.300 -0.008 0.000 1.090 253 M CB -0.052 32.552 32.600 0.006 0.000 1.418 253 M HN 0.618 nan 8.290 nan 0.000 0.486 254 G N 0.080 108.840 108.800 -0.067 0.000 2.184 254 G HA2 -0.176 3.779 3.960 -0.009 0.000 0.206 254 G HA3 -0.176 3.779 3.960 -0.009 0.000 0.206 254 G C -0.310 174.543 174.900 -0.078 0.000 0.995 254 G CA 0.203 45.245 45.100 -0.096 0.000 0.651 254 G HN 0.492 nan 8.290 nan 0.000 0.511 255 Q N 0.000 119.776 119.800 -0.041 0.000 2.315 255 Q HA 0.000 4.335 4.340 -0.009 0.000 0.214 255 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 255 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 255 Q HN 0.000 nan 8.270 nan 0.000 0.481