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 1kh2_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKIVLAYSGG LDTSIILKWL KETYRAEVIA FTADIGQGEE VEEAREKALR DATA SEQUENCE TGASKAIALD LKEEFVRDFV FPMMRAGAVY EGYYLLGTSI ARPLIAKHLV DATA SEQUENCE RIAEEEGAEA IAHGATGKGN DQVRFELTAY ALKPDIKVIA PWREWSFQGR DATA SEQUENCE KEMIAYAEAH GIPVPXXXXX PYSMDANLLH ISYEGGVLED PWAEPPKGMF DATA SEQUENCE RMTQDPEEAP DAPEYVEVEF FEGDPVAVNG ERLSPAALLQ RLNEIGGRHG DATA SEQUENCE VGRVDIVENR FVGMKSRGVY ETPGGTILYH ARRAVESLTL DREVLHQRDM DATA SEQUENCE LSPKYAELVY YGFWYAPERE ALQAYFDHVA RSVTGVARLK LYKGNVYVVG DATA SEQUENCE RKAPKSLYRQ DXXXXXXXXG YDQKDAEGFI KIQALRLRVR ALVER 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 K N 4.978 125.365 120.400 -0.022 0.000 2.207 2 K HA 0.810 5.131 4.320 0.002 0.000 0.255 2 K C -1.327 175.243 176.600 -0.049 0.000 0.941 2 K CA -0.652 55.618 56.287 -0.028 0.000 0.825 2 K CB 2.392 34.879 32.500 -0.023 0.000 1.119 2 K HN 0.593 nan 8.250 nan 0.000 0.430 3 I N 2.278 122.816 120.570 -0.052 0.000 2.478 3 I HA 0.213 4.384 4.170 0.002 0.000 0.287 3 I C -0.695 175.396 176.117 -0.044 0.000 1.042 3 I CA -1.226 60.030 61.300 -0.074 0.000 1.067 3 I CB 2.085 40.021 38.000 -0.108 0.000 1.233 3 I HN 0.198 nan 8.210 nan 0.000 0.431 4 V N 6.553 126.442 119.914 -0.042 0.000 2.406 4 V HA 0.296 4.416 4.120 0.002 0.000 0.272 4 V C -0.187 175.909 176.094 0.004 0.000 1.043 4 V CA -0.482 61.812 62.300 -0.010 0.000 0.915 4 V CB 1.439 33.249 31.823 -0.020 0.000 0.988 4 V HN 0.414 nan 8.190 nan 0.000 0.466 5 L N 5.312 126.562 121.223 0.045 0.000 2.322 5 L HA 0.805 5.146 4.340 0.002 0.000 0.281 5 L C 0.501 177.448 176.870 0.128 0.000 1.014 5 L CA -0.358 54.519 54.840 0.060 0.000 0.815 5 L CB 1.405 43.507 42.059 0.072 0.000 1.247 5 L HN 0.696 nan 8.230 nan 0.000 0.421 6 A N 4.937 127.797 122.820 0.068 0.000 2.544 6 A HA 0.205 4.526 4.320 0.002 0.000 0.301 6 A C -1.078 176.547 177.584 0.068 0.000 1.368 6 A CA -0.045 52.023 52.037 0.052 0.000 1.045 6 A CB -0.989 17.929 19.000 -0.137 0.000 1.129 6 A HN 0.663 nan 8.150 nan 0.000 0.540 7 Y N 3.297 123.561 120.300 -0.059 0.000 2.335 7 Y HA 0.358 4.909 4.550 0.002 0.000 0.339 7 Y C 1.250 177.094 175.900 -0.094 0.000 0.987 7 Y CA -0.258 57.811 58.100 -0.052 0.000 1.140 7 Y CB 1.536 39.980 38.460 -0.026 0.000 1.173 7 Y HN 0.631 nan 8.280 nan 0.000 0.486 8 S N 2.459 117.855 115.700 -0.507 0.000 2.517 8 S HA 0.268 4.739 4.470 0.002 0.000 0.214 8 S C 1.491 175.751 174.600 -0.567 0.000 0.991 8 S CA 0.353 58.300 58.200 -0.421 0.000 0.906 8 S CB 0.012 63.066 63.200 -0.244 0.000 0.789 8 S HN 1.523 nan 8.310 nan 0.000 0.513 9 G N 0.500 108.595 108.800 -1.175 0.000 2.217 9 G HA2 -0.129 3.832 3.960 0.002 0.000 0.246 9 G HA3 -0.129 3.832 3.960 0.002 0.000 0.246 9 G C 0.546 175.223 174.900 -0.371 0.000 0.990 9 G CA -0.066 44.575 45.100 -0.766 0.000 0.627 9 G HN 1.055 nan 8.290 nan 0.000 0.522 10 G N -0.633 107.976 108.800 -0.318 0.000 2.588 10 G HA2 0.553 4.514 3.960 0.002 0.000 0.278 10 G HA3 0.553 4.514 3.960 0.002 0.000 0.278 10 G C 1.222 176.089 174.900 -0.054 0.000 1.307 10 G CA 0.210 45.230 45.100 -0.133 0.000 1.016 10 G HN 0.918 nan 8.290 nan 0.000 0.503 11 L N -0.454 120.767 121.223 -0.002 0.000 1.970 11 L HA -0.075 4.266 4.340 0.002 0.000 0.212 11 L C 2.281 179.191 176.870 0.068 0.000 1.071 11 L CA 2.541 57.402 54.840 0.035 0.000 0.751 11 L CB -0.720 41.352 42.059 0.022 0.000 0.889 11 L HN 0.500 nan 8.230 nan 0.000 0.432 12 D N -0.717 119.737 120.400 0.089 0.000 2.104 12 D HA -0.187 4.454 4.640 0.002 0.000 0.194 12 D C 2.197 178.599 176.300 0.170 0.000 0.994 12 D CA 2.145 56.241 54.000 0.159 0.000 0.830 12 D CB -0.580 40.406 40.800 0.311 0.000 0.959 12 D HN 0.608 nan 8.370 nan 0.000 0.452 13 T N -2.145 112.485 114.554 0.127 0.000 2.995 13 T HA -0.012 4.339 4.350 0.002 0.000 0.269 13 T C 2.086 176.996 174.700 0.350 0.000 1.091 13 T CA 1.031 63.237 62.100 0.176 0.000 1.128 13 T CB -0.149 68.740 68.868 0.036 0.000 0.891 13 T HN -0.100 nan 8.240 nan 0.000 0.492 14 S N 1.264 117.157 115.700 0.322 0.000 2.371 14 S HA 0.170 4.641 4.470 0.002 0.000 0.224 14 S C 1.936 176.688 174.600 0.255 0.000 1.029 14 S CA 0.733 59.161 58.200 0.380 0.000 0.978 14 S CB -0.395 62.967 63.200 0.271 0.000 0.833 14 S HN 0.458 nan 8.310 nan 0.000 0.466 15 I N 1.383 122.082 120.570 0.214 0.000 2.179 15 I HA -0.188 3.983 4.170 0.002 0.000 0.242 15 I C 2.024 178.340 176.117 0.332 0.000 1.088 15 I CA 1.205 62.652 61.300 0.245 0.000 1.357 15 I CB -0.329 37.717 38.000 0.076 0.000 1.051 15 I HN 0.254 nan 8.210 nan 0.000 0.409 16 I N 0.369 121.119 120.570 0.300 0.000 2.208 16 I HA -0.339 3.832 4.170 0.002 0.000 0.245 16 I C 2.557 178.883 176.117 0.348 0.000 1.097 16 I CA 1.418 62.917 61.300 0.332 0.000 1.363 16 I CB -0.227 37.871 38.000 0.163 0.000 1.051 16 I HN 0.284 nan 8.210 nan 0.000 0.413 17 L N 0.591 121.971 121.223 0.261 0.000 2.012 17 L HA -0.253 4.088 4.340 0.002 0.000 0.210 17 L C 2.688 179.663 176.870 0.175 0.000 1.073 17 L CA 1.601 56.543 54.840 0.170 0.000 0.748 17 L CB -0.287 41.811 42.059 0.065 0.000 0.891 17 L HN 0.149 nan 8.230 nan 0.000 0.431 18 K N -0.784 119.734 120.400 0.197 0.000 2.025 18 K HA -0.250 4.071 4.320 0.002 0.000 0.207 18 K C 1.733 178.475 176.600 0.237 0.000 1.049 18 K CA 1.788 58.162 56.287 0.145 0.000 0.933 18 K CB -0.804 31.688 32.500 -0.014 0.000 0.714 18 K HN 0.482 nan 8.250 nan 0.000 0.438 19 W N 2.109 123.523 121.300 0.191 0.000 2.338 19 W HA -0.186 4.474 4.660 0.001 0.000 0.304 19 W C 1.789 178.406 176.519 0.162 0.000 1.212 19 W CA 1.453 58.908 57.345 0.184 0.000 1.264 19 W CB -0.321 29.265 29.460 0.211 0.000 1.142 19 W HN -0.037 nan 8.180 nan 0.000 0.512 20 L N 0.495 121.916 121.223 0.329 0.000 2.017 20 L HA -0.254 4.087 4.340 0.002 0.000 0.208 20 L C 2.708 179.613 176.870 0.059 0.000 1.073 20 L CA 1.628 56.583 54.840 0.192 0.000 0.745 20 L CB -0.986 41.202 42.059 0.215 0.000 0.894 20 L HN -0.112 nan 8.230 nan 0.000 0.432 21 K N -0.039 120.394 120.400 0.056 0.000 2.020 21 K HA -0.284 4.037 4.320 0.002 0.000 0.212 21 K C 2.025 178.612 176.600 -0.021 0.000 1.050 21 K CA 2.051 58.353 56.287 0.025 0.000 0.929 21 K CB -0.244 32.277 32.500 0.035 0.000 0.714 21 K HN 0.379 nan 8.250 nan 0.000 0.443 22 E N 0.311 120.475 120.200 -0.059 0.000 2.028 22 E HA -0.118 4.233 4.350 0.002 0.000 0.190 22 E C 1.883 178.337 176.600 -0.243 0.000 0.984 22 E CA 1.421 57.756 56.400 -0.108 0.000 0.800 22 E CB 0.100 29.765 29.700 -0.059 0.000 0.758 22 E HN 0.156 nan 8.360 nan 0.000 0.448 23 T N -0.242 114.028 114.554 -0.475 0.000 2.699 23 T HA -0.190 4.161 4.350 0.002 0.000 0.268 23 T C 0.974 175.282 174.700 -0.653 0.000 1.036 23 T CA 1.594 63.248 62.100 -0.744 0.000 1.147 23 T CB -0.297 67.672 68.868 -1.499 0.000 0.862 23 T HN 0.304 nan 8.240 nan 0.000 0.446 24 Y N 0.166 120.284 120.300 -0.303 0.000 2.467 24 Y HA 0.381 4.933 4.550 0.002 0.000 0.250 24 Y C 0.771 176.603 175.900 -0.114 0.000 1.155 24 Y CA -0.706 57.289 58.100 -0.174 0.000 1.249 24 Y CB 0.122 38.502 38.460 -0.134 0.000 1.146 24 Y HN -0.002 nan 8.280 nan 0.000 0.524 25 R N -0.215 120.278 120.500 -0.012 0.000 3.333 25 R HA -0.168 4.173 4.340 0.002 0.000 0.256 25 R C -0.276 176.036 176.300 0.022 0.000 1.010 25 R CA 0.504 56.598 56.100 -0.010 0.000 0.680 25 R CB -1.924 28.361 30.300 -0.026 0.000 1.102 25 R HN 0.260 nan 8.270 nan 0.000 0.440 26 A N 0.726 123.568 122.820 0.037 0.000 2.435 26 A HA 0.630 4.951 4.320 0.002 0.000 0.296 26 A C -0.175 177.416 177.584 0.012 0.000 1.147 26 A CA -0.823 51.230 52.037 0.026 0.000 0.775 26 A CB 1.091 20.109 19.000 0.030 0.000 1.340 26 A HN 0.340 nan 8.150 nan 0.000 0.427 27 E N 0.175 120.376 120.200 0.001 0.000 2.204 27 E HA 0.603 4.953 4.350 0.002 0.000 0.276 27 E C -1.306 175.289 176.600 -0.009 0.000 0.974 27 E CA -0.724 55.674 56.400 -0.003 0.000 0.815 27 E CB 1.630 31.326 29.700 -0.006 0.000 1.119 27 E HN 0.216 nan 8.360 nan 0.000 0.393 28 V N 3.910 123.818 119.914 -0.012 0.000 2.459 28 V HA 0.321 4.442 4.120 0.002 0.000 0.295 28 V C -0.225 175.853 176.094 -0.026 0.000 1.029 28 V CA -0.748 61.541 62.300 -0.017 0.000 0.874 28 V CB 1.183 32.998 31.823 -0.012 0.000 0.985 28 V HN 0.649 nan 8.190 nan 0.000 0.438 29 I N 4.170 124.731 120.570 -0.015 0.000 2.330 29 I HA 0.594 4.765 4.170 0.002 0.000 0.289 29 I C 0.582 176.710 176.117 0.019 0.000 1.001 29 I CA -0.022 61.276 61.300 -0.003 0.000 1.193 29 I CB 1.546 39.549 38.000 0.006 0.000 1.345 29 I HN 0.708 nan 8.210 nan 0.000 0.461 30 A N 6.722 129.539 122.820 -0.005 0.000 2.331 30 A HA 0.618 4.939 4.320 0.002 0.000 0.283 30 A C -0.960 176.724 177.584 0.168 0.000 1.142 30 A CA -0.148 51.901 52.037 0.020 0.000 0.812 30 A CB 0.341 19.219 19.000 -0.202 0.000 1.074 30 A HN 0.558 nan 8.150 nan 0.000 0.497 31 F N 2.150 122.136 119.950 0.059 0.000 2.499 31 F HA 0.587 5.115 4.527 0.002 0.000 0.333 31 F C -0.448 175.393 175.800 0.068 0.000 1.138 31 F CA -0.293 57.736 58.000 0.048 0.000 0.945 31 F CB 1.926 40.942 39.000 0.026 0.000 1.181 31 F HN 0.425 nan 8.300 nan 0.000 0.435 32 T N 5.723 119.886 114.554 -0.651 0.000 2.792 32 T HA 0.793 5.144 4.350 0.002 0.000 0.280 32 T C -0.594 173.565 174.700 -0.902 0.000 0.990 32 T CA -0.531 61.189 62.100 -0.633 0.000 0.960 32 T CB 1.344 70.078 68.868 -0.224 0.000 0.939 32 T HN 0.785 nan 8.240 nan 0.000 0.439 33 A N 2.297 124.621 122.820 -0.826 0.000 2.317 33 A HA 0.643 4.964 4.320 0.002 0.000 0.327 33 A C -0.489 176.906 177.584 -0.316 0.000 1.178 33 A CA -0.707 50.993 52.037 -0.562 0.000 0.817 33 A CB 0.738 19.468 19.000 -0.449 0.000 1.189 33 A HN 0.702 nan 8.150 nan 0.000 0.489 34 D N 2.392 122.661 120.400 -0.220 0.000 2.396 34 D HA 0.377 5.018 4.640 0.002 0.000 0.225 34 D C 0.430 176.629 176.300 -0.168 0.000 1.121 34 D CA -0.247 53.656 54.000 -0.161 0.000 0.853 34 D CB 0.428 41.168 40.800 -0.101 0.000 1.043 34 D HN 0.451 nan 8.370 nan 0.000 0.500 35 I N 0.619 121.058 120.570 -0.220 0.000 3.947 35 I HA 0.500 4.671 4.170 0.002 0.000 0.327 35 I C 0.884 176.879 176.117 -0.203 0.000 1.519 35 I CA -0.629 60.483 61.300 -0.313 0.000 1.122 35 I CB 0.397 38.015 38.000 -0.637 0.000 1.146 35 I HN 0.451 nan 8.210 nan 0.000 0.442 36 G N 2.248 110.987 108.800 -0.102 0.000 2.167 36 G HA2 -0.233 3.728 3.960 0.002 0.000 0.194 36 G HA3 -0.233 3.728 3.960 0.002 0.000 0.194 36 G C 0.253 175.131 174.900 -0.037 0.000 1.027 36 G CA 0.184 45.265 45.100 -0.032 0.000 0.717 36 G HN 0.519 nan 8.290 nan 0.000 0.501 37 Q N -0.075 119.682 119.800 -0.072 0.000 2.482 37 Q HA 0.425 4.765 4.340 0.002 0.000 0.209 37 Q C 1.918 177.895 176.000 -0.038 0.000 0.961 37 Q CA 1.118 56.884 55.803 -0.062 0.000 0.945 37 Q CB 0.161 28.844 28.738 -0.091 0.000 1.012 37 Q HN 1.763 nan 8.270 nan 0.000 0.515 38 G N 0.289 109.073 108.800 -0.027 0.000 2.246 38 G HA2 -0.297 3.664 3.960 0.002 0.000 0.273 38 G HA3 -0.297 3.664 3.960 0.002 0.000 0.273 38 G C -0.447 174.439 174.900 -0.023 0.000 1.055 38 G CA 0.248 45.340 45.100 -0.013 0.000 0.851 38 G HN 0.340 nan 8.290 nan 0.000 0.500 39 E N -1.103 119.075 120.200 -0.037 0.000 2.369 39 E HA 0.458 4.809 4.350 0.002 0.000 0.270 39 E C -0.774 175.803 176.600 -0.039 0.000 0.909 39 E CA -1.068 55.308 56.400 -0.040 0.000 0.775 39 E CB 1.358 31.023 29.700 -0.058 0.000 1.270 39 E HN 0.067 nan 8.360 nan 0.000 0.445 40 E N 1.502 121.683 120.200 -0.032 0.000 2.001 40 E HA 0.107 4.458 4.350 0.002 0.000 0.279 40 E C 0.119 176.700 176.600 -0.033 0.000 1.045 40 E CA -0.010 56.374 56.400 -0.026 0.000 0.833 40 E CB 0.652 30.344 29.700 -0.013 0.000 1.077 40 E HN 0.326 nan 8.360 nan 0.000 0.397 41 V N 4.708 124.595 119.914 -0.045 0.000 2.568 41 V HA -0.192 3.929 4.120 0.002 0.000 0.253 41 V C 1.855 177.933 176.094 -0.026 0.000 1.072 41 V CA 1.569 63.834 62.300 -0.058 0.000 1.084 41 V CB -0.378 31.395 31.823 -0.084 0.000 0.676 41 V HN 0.603 nan 8.190 nan 0.000 0.469 42 E N 0.050 120.243 120.200 -0.012 0.000 2.150 42 E HA -0.189 4.162 4.350 0.002 0.000 0.193 42 E C 2.192 178.802 176.600 0.016 0.000 0.985 42 E CA 0.927 57.329 56.400 0.004 0.000 0.814 42 E CB -0.022 29.681 29.700 0.005 0.000 0.752 42 E HN 0.705 nan 8.360 nan 0.000 0.466 43 E N 0.148 120.355 120.200 0.012 0.000 2.216 43 E HA -0.037 4.314 4.350 0.002 0.000 0.192 43 E C 1.880 178.510 176.600 0.050 0.000 0.988 43 E CA 0.673 57.087 56.400 0.024 0.000 0.834 43 E CB 0.086 29.794 29.700 0.013 0.000 0.772 43 E HN 0.165 nan 8.360 nan 0.000 0.479 44 A N 1.219 124.069 122.820 0.049 0.000 1.929 44 A HA -0.137 4.184 4.320 0.002 0.000 0.216 44 A C 2.054 179.765 177.584 0.212 0.000 1.176 44 A CA 1.022 53.129 52.037 0.118 0.000 0.628 44 A CB -0.282 18.727 19.000 0.014 0.000 0.816 44 A HN 0.050 nan 8.150 nan 0.000 0.444 45 R N 0.039 120.602 120.500 0.106 0.000 2.081 45 R HA -0.171 4.170 4.340 0.002 0.000 0.235 45 R C 1.950 178.278 176.300 0.047 0.000 1.131 45 R CA 1.881 58.026 56.100 0.075 0.000 0.960 45 R CB -0.234 30.091 30.300 0.041 0.000 0.856 45 R HN 0.705 nan 8.270 nan 0.000 0.436 46 E N 0.084 120.312 120.200 0.047 0.000 2.072 46 E HA -0.194 4.157 4.350 0.002 0.000 0.190 46 E C 1.966 178.587 176.600 0.036 0.000 0.982 46 E CA 0.965 57.383 56.400 0.031 0.000 0.803 46 E CB -0.052 29.664 29.700 0.028 0.000 0.755 46 E HN 0.255 nan 8.360 nan 0.000 0.453 47 K N 0.968 121.414 120.400 0.078 0.000 2.147 47 K HA -0.151 4.170 4.320 0.002 0.000 0.205 47 K C 2.095 178.724 176.600 0.049 0.000 1.049 47 K CA 1.050 57.398 56.287 0.101 0.000 0.936 47 K CB -0.061 32.545 32.500 0.176 0.000 0.722 47 K HN 0.083 nan 8.250 nan 0.000 0.446 48 A N 1.340 124.134 122.820 -0.043 0.000 1.877 48 A HA -0.136 4.185 4.320 0.002 0.000 0.216 48 A C 2.090 179.559 177.584 -0.192 0.000 1.186 48 A CA 1.295 53.102 52.037 -0.384 0.000 0.620 48 A CB -0.643 18.032 19.000 -0.542 0.000 0.822 48 A HN 0.303 nan 8.150 nan 0.000 0.443 49 L N -1.091 120.075 121.223 -0.096 0.000 2.042 49 L HA -0.227 4.114 4.340 0.002 0.000 0.210 49 L C 2.894 179.742 176.870 -0.036 0.000 1.076 49 L CA 1.670 56.477 54.840 -0.055 0.000 0.749 49 L CB -0.488 41.556 42.059 -0.026 0.000 0.893 49 L HN 0.359 nan 8.230 nan 0.000 0.432 50 R N -0.717 119.772 120.500 -0.018 0.000 2.096 50 R HA -0.117 4.224 4.340 0.002 0.000 0.235 50 R C 2.084 178.384 176.300 0.001 0.000 1.127 50 R CA 1.769 57.868 56.100 -0.000 0.000 0.968 50 R CB -0.428 29.882 30.300 0.016 0.000 0.861 50 R HN 0.338 nan 8.270 nan 0.000 0.440 51 T N -1.216 113.331 114.554 -0.012 0.000 3.118 51 T HA 0.062 4.413 4.350 0.002 0.000 0.260 51 T C 1.108 175.802 174.700 -0.009 0.000 1.139 51 T CA 1.107 63.208 62.100 0.002 0.000 1.085 51 T CB 0.491 69.360 68.868 0.001 0.000 0.934 51 T HN 0.606 nan 8.240 nan 0.000 0.518 52 G N 0.767 109.548 108.800 -0.032 0.000 2.227 52 G HA2 0.053 4.014 3.960 0.002 0.000 0.168 52 G HA3 0.053 4.014 3.960 0.002 0.000 0.168 52 G C 0.229 175.104 174.900 -0.042 0.000 1.006 52 G CA -0.325 44.763 45.100 -0.021 0.000 0.684 52 G HN 0.774 nan 8.290 nan 0.000 0.489 53 A N 0.888 123.658 122.820 -0.084 0.000 2.498 53 A HA 0.608 4.929 4.320 0.002 0.000 0.239 53 A C 1.749 179.304 177.584 -0.049 0.000 1.068 53 A CA 1.329 53.313 52.037 -0.087 0.000 0.766 53 A CB 0.393 19.306 19.000 -0.145 0.000 1.003 53 A HN 1.658 nan 8.150 nan 0.000 0.497 54 S N 0.894 116.574 115.700 -0.033 0.000 2.496 54 S HA 0.123 4.594 4.470 0.002 0.000 0.224 54 S C 0.500 175.090 174.600 -0.016 0.000 0.996 54 S CA 0.943 59.131 58.200 -0.020 0.000 0.927 54 S CB -0.149 63.043 63.200 -0.014 0.000 0.774 54 S HN 0.825 nan 8.310 nan 0.000 0.524 55 K N -0.210 120.178 120.400 -0.020 0.000 2.583 55 K HA 0.562 4.883 4.320 0.002 0.000 0.260 55 K C -2.205 174.390 176.600 -0.008 0.000 0.931 55 K CA -0.366 55.916 56.287 -0.008 0.000 0.849 55 K CB 1.605 34.107 32.500 0.003 0.000 1.347 55 K HN 0.154 nan 8.250 nan 0.000 0.425 56 A N 5.172 127.994 122.820 0.002 0.000 2.330 56 A HA 0.717 5.038 4.320 0.002 0.000 0.313 56 A C -0.983 176.636 177.584 0.060 0.000 1.124 56 A CA -0.777 51.269 52.037 0.014 0.000 0.774 56 A CB 0.535 19.524 19.000 -0.018 0.000 1.198 56 A HN 0.615 nan 8.150 nan 0.000 0.465 57 I N 1.737 122.379 120.570 0.120 0.000 2.433 57 I HA 0.636 4.807 4.170 0.002 0.000 0.292 57 I C 0.259 176.483 176.117 0.178 0.000 1.001 57 I CA -0.494 60.910 61.300 0.174 0.000 1.119 57 I CB 2.177 40.330 38.000 0.254 0.000 1.289 57 I HN 0.710 nan 8.210 nan 0.000 0.438 58 A N 7.776 130.663 122.820 0.111 0.000 2.353 58 A HA 0.847 5.168 4.320 0.002 0.000 0.299 58 A C -1.082 176.532 177.584 0.050 0.000 1.089 58 A CA -0.395 51.653 52.037 0.018 0.000 0.736 58 A CB 0.985 19.980 19.000 -0.009 0.000 1.195 58 A HN 0.659 nan 8.150 nan 0.000 0.447 59 L N 1.558 122.804 121.223 0.037 0.000 2.354 59 L HA 0.465 4.806 4.340 0.002 0.000 0.269 59 L C -0.681 176.174 176.870 -0.025 0.000 1.005 59 L CA -0.984 53.886 54.840 0.051 0.000 0.819 59 L CB 2.158 44.296 42.059 0.131 0.000 1.311 59 L HN 0.686 nan 8.230 nan 0.000 0.423 60 D N 3.079 123.476 120.400 -0.006 0.000 2.365 60 D HA 0.258 4.899 4.640 0.002 0.000 0.237 60 D C 0.026 176.322 176.300 -0.007 0.000 1.190 60 D CA 0.026 54.017 54.000 -0.016 0.000 0.867 60 D CB 1.027 41.829 40.800 0.004 0.000 1.050 60 D HN 0.407 nan 8.370 nan 0.000 0.491 61 L N 3.627 124.830 121.223 -0.034 0.000 3.066 61 L HA 0.187 4.528 4.340 0.002 0.000 0.265 61 L C 1.778 178.677 176.870 0.049 0.000 1.232 61 L CA -0.324 54.513 54.840 -0.005 0.000 1.031 61 L CB 0.305 42.315 42.059 -0.081 0.000 1.379 61 L HN 0.093 nan 8.230 nan 0.000 0.563 62 K N 0.507 120.933 120.400 0.043 0.000 2.026 62 K HA -0.144 4.177 4.320 0.002 0.000 0.208 62 K C 1.997 178.662 176.600 0.108 0.000 1.048 62 K CA 1.249 57.595 56.287 0.097 0.000 0.929 62 K CB 0.081 32.616 32.500 0.058 0.000 0.713 62 K HN 0.136 nan 8.250 nan 0.000 0.439 63 E N 0.542 120.777 120.200 0.059 0.000 2.051 63 E HA -0.231 4.120 4.350 0.002 0.000 0.192 63 E C 2.068 178.690 176.600 0.037 0.000 0.991 63 E CA 1.128 57.539 56.400 0.018 0.000 0.799 63 E CB -0.082 29.630 29.700 0.020 0.000 0.748 63 E HN 0.456 nan 8.360 nan 0.000 0.449 64 E N -0.044 120.228 120.200 0.120 0.000 2.110 64 E HA -0.189 4.162 4.350 0.002 0.000 0.193 64 E C 2.026 178.812 176.600 0.310 0.000 0.988 64 E CA 0.689 57.215 56.400 0.210 0.000 0.804 64 E CB -0.232 29.636 29.700 0.279 0.000 0.745 64 E HN 0.132 nan 8.360 nan 0.000 0.458 65 F N 1.164 121.152 119.950 0.064 0.000 2.069 65 F HA -0.208 4.320 4.527 0.001 0.000 0.298 65 F C 1.947 177.764 175.800 0.028 0.000 1.113 65 F CA 1.577 59.577 58.000 -0.000 0.000 1.214 65 F CB -0.640 38.289 39.000 -0.118 0.000 0.978 65 F HN -0.081 nan 8.300 nan 0.000 0.474 66 V N 0.993 120.740 119.914 -0.279 0.000 2.379 66 V HA -0.198 3.923 4.120 0.002 0.000 0.245 66 V C 2.629 178.321 176.094 -0.670 0.000 1.044 66 V CA 2.089 64.041 62.300 -0.580 0.000 1.036 66 V CB -0.857 30.645 31.823 -0.536 0.000 0.664 66 V HN 0.313 nan 8.190 nan 0.000 0.453 67 R N 0.212 120.450 120.500 -0.436 0.000 2.066 67 R HA -0.142 4.199 4.340 0.002 0.000 0.232 67 R C 1.641 177.894 176.300 -0.078 0.000 1.131 67 R CA 1.914 57.819 56.100 -0.325 0.000 0.955 67 R CB -0.138 30.079 30.300 -0.137 0.000 0.851 67 R HN 0.462 nan 8.270 nan 0.000 0.432 68 D N -1.333 119.085 120.400 0.030 0.000 2.360 68 D HA 0.038 4.679 4.640 0.002 0.000 0.210 68 D C 0.562 176.676 176.300 -0.311 0.000 1.047 68 D CA 0.586 54.556 54.000 -0.050 0.000 0.854 68 D CB 0.408 41.191 40.800 -0.029 0.000 0.936 68 D HN 0.197 nan 8.370 nan 0.000 0.514 69 F N -0.915 118.998 119.950 -0.061 0.000 2.347 69 F HA 0.068 4.596 4.527 0.002 0.000 0.266 69 F C 2.157 177.788 175.800 -0.282 0.000 0.884 69 F CA -0.064 57.790 58.000 -0.244 0.000 1.123 69 F CB -0.437 38.331 39.000 -0.387 0.000 1.098 69 F HN -0.259 nan 8.300 nan 0.000 0.803 70 V N 0.589 120.380 119.914 -0.205 0.000 2.261 70 V HA -0.260 3.861 4.120 0.002 0.000 0.246 70 V C 2.240 178.406 176.094 0.121 0.000 1.047 70 V CA 1.764 63.948 62.300 -0.194 0.000 1.015 70 V CB -0.660 30.917 31.823 -0.410 0.000 0.642 70 V HN 0.154 nan 8.190 nan 0.000 0.446 71 F N 0.260 120.158 119.950 -0.087 0.000 2.095 71 F HA -0.041 4.486 4.527 0.001 0.000 0.298 71 F C 0.193 176.004 175.800 0.017 0.000 1.104 71 F CA 1.047 59.029 58.000 -0.030 0.000 1.232 71 F CB -2.563 36.424 39.000 -0.020 0.000 0.987 71 F HN 0.276 nan 8.300 nan 0.000 0.475 72 P HA -0.211 nan 4.420 nan 0.000 0.215 72 P C 2.155 179.601 177.300 0.244 0.000 1.153 72 P CA 1.656 64.903 63.100 0.246 0.000 0.853 72 P CB -0.202 31.698 31.700 0.334 0.000 0.788 73 M N -1.684 118.101 119.600 0.309 0.000 2.132 73 M HA -0.131 4.350 4.480 0.002 0.000 0.263 73 M C 1.915 178.232 176.300 0.029 0.000 1.065 73 M CA 1.964 57.445 55.300 0.302 0.000 1.122 73 M CB -0.432 32.311 32.600 0.237 0.000 1.365 73 M HN -0.168 nan 8.290 nan 0.000 0.411 74 M N -0.537 119.076 119.600 0.022 0.000 2.159 74 M HA -0.179 4.302 4.480 0.002 0.000 0.263 74 M C 2.134 178.354 176.300 -0.134 0.000 1.063 74 M CA 1.584 56.860 55.300 -0.039 0.000 1.110 74 M CB -0.521 32.079 32.600 0.001 0.000 1.374 74 M HN 0.269 nan 8.290 nan 0.000 0.411 75 R N 0.214 120.640 120.500 -0.123 0.000 2.159 75 R HA -0.099 4.242 4.340 0.002 0.000 0.237 75 R C 2.037 178.142 176.300 -0.326 0.000 1.131 75 R CA 1.405 57.407 56.100 -0.164 0.000 0.982 75 R CB -0.319 29.932 30.300 -0.081 0.000 0.868 75 R HN 0.376 nan 8.270 nan 0.000 0.453 76 A N -0.230 122.229 122.820 -0.601 0.000 2.208 76 A HA 0.181 4.502 4.320 0.002 0.000 0.209 76 A C 1.287 178.329 177.584 -0.904 0.000 1.161 76 A CA 0.686 51.913 52.037 -1.350 0.000 0.782 76 A CB -0.012 17.534 19.000 -2.423 0.000 0.816 76 A HN 0.418 nan 8.150 nan 0.000 0.477 77 G N -1.093 107.437 108.800 -0.450 0.000 2.221 77 G HA2 0.047 4.008 3.960 0.002 0.000 0.265 77 G HA3 0.047 4.008 3.960 0.002 0.000 0.265 77 G C 0.364 175.199 174.900 -0.109 0.000 1.041 77 G CA 0.386 45.348 45.100 -0.230 0.000 0.807 77 G HN 1.609 nan 8.290 nan 0.000 0.502 78 A N -0.401 122.337 122.820 -0.138 0.000 2.484 78 A HA 0.594 4.915 4.320 0.002 0.000 0.268 78 A C 0.370 177.966 177.584 0.020 0.000 1.114 78 A CA 0.539 52.578 52.037 0.002 0.000 0.780 78 A CB 0.686 19.784 19.000 0.163 0.000 1.061 78 A HN 1.297 nan 8.150 nan 0.000 0.505 79 V N 4.009 123.933 119.914 0.016 0.000 2.569 79 V HA 0.192 4.313 4.120 0.002 0.000 0.301 79 V C -0.977 175.130 176.094 0.021 0.000 1.044 79 V CA -0.554 61.722 62.300 -0.040 0.000 0.874 79 V CB 1.413 33.155 31.823 -0.135 0.000 1.002 79 V HN 0.782 nan 8.190 nan 0.000 0.424 80 Y N 3.843 124.083 120.300 -0.099 0.000 2.365 80 Y HA 0.333 4.884 4.550 0.002 0.000 0.340 80 Y C 1.120 176.982 175.900 -0.062 0.000 1.016 80 Y CA -0.446 57.599 58.100 -0.092 0.000 1.196 80 Y CB 0.443 38.845 38.460 -0.097 0.000 1.167 80 Y HN 0.879 nan 8.280 nan 0.000 0.509 81 E N 4.253 124.124 120.200 -0.549 0.000 2.210 81 E HA -0.308 4.043 4.350 0.002 0.000 0.201 81 E C 1.178 177.658 176.600 -0.199 0.000 1.339 81 E CA 0.639 56.782 56.400 -0.429 0.000 0.699 81 E CB -1.509 27.850 29.700 -0.568 0.000 1.126 81 E HN 1.199 nan 8.360 nan 0.000 0.355 82 G N -1.020 107.617 108.800 -0.270 0.000 2.412 82 G HA2 -0.420 3.541 3.960 0.002 0.000 0.252 82 G HA3 -0.420 3.541 3.960 0.002 0.000 0.252 82 G C 0.536 174.991 174.900 -0.741 0.000 1.038 82 G CA 1.087 45.868 45.100 -0.531 0.000 0.628 82 G HN 0.464 nan 8.290 nan 0.000 0.531 83 Y N -2.530 117.740 120.300 -0.049 0.000 2.450 83 Y HA 0.399 4.950 4.550 0.002 0.000 0.279 83 Y C 0.798 176.713 175.900 0.026 0.000 1.106 83 Y CA -0.648 57.434 58.100 -0.031 0.000 1.143 83 Y CB 0.129 38.600 38.460 0.018 0.000 1.328 83 Y HN 0.196 nan 8.280 nan 0.000 0.553 84 Y N 3.205 123.541 120.300 0.060 0.000 2.537 84 Y HA 0.196 4.747 4.550 0.002 0.000 0.339 84 Y C 0.676 176.536 175.900 -0.068 0.000 1.066 84 Y CA -0.850 57.214 58.100 -0.060 0.000 1.357 84 Y CB 0.396 38.814 38.460 -0.070 0.000 1.175 84 Y HN 0.139 nan 8.280 nan 0.000 0.525 85 L N 7.317 128.326 121.223 -0.357 0.000 2.645 85 L HA -0.001 4.340 4.340 0.002 0.000 0.235 85 L C 0.620 177.078 176.870 -0.687 0.000 1.150 85 L CA 0.141 54.740 54.840 -0.402 0.000 0.911 85 L CB -0.480 41.475 42.059 -0.174 0.000 1.077 85 L HN 0.810 nan 8.230 nan 0.000 0.438 86 L N -0.638 119.639 121.223 -1.577 0.000 3.865 86 L HA -0.265 4.076 4.340 0.002 0.000 0.408 86 L C 1.748 178.218 176.870 -0.665 0.000 1.209 86 L CA 0.125 54.235 54.840 -1.218 0.000 0.940 86 L CB -2.090 39.656 42.059 -0.522 0.000 1.971 86 L HN 0.404 nan 8.230 nan 0.000 0.899 87 G N -0.681 107.687 108.800 -0.720 0.000 2.476 87 G HA2 -0.250 3.711 3.960 0.002 0.000 0.218 87 G HA3 -0.250 3.711 3.960 0.002 0.000 0.218 87 G C 1.264 175.864 174.900 -0.499 0.000 1.164 87 G CA 1.558 46.087 45.100 -0.952 0.000 0.768 87 G HN 0.441 nan 8.290 nan 0.000 0.560 88 T N 0.844 115.352 114.554 -0.076 0.000 2.851 88 T HA -0.019 4.332 4.350 0.002 0.000 0.262 88 T C 2.862 177.510 174.700 -0.087 0.000 1.043 88 T CA 1.256 63.388 62.100 0.053 0.000 1.140 88 T CB -0.220 68.778 68.868 0.215 0.000 0.872 88 T HN 0.242 nan 8.240 nan 0.000 0.446 89 S N 2.076 117.723 115.700 -0.087 0.000 2.359 89 S HA -0.123 4.348 4.470 0.002 0.000 0.223 89 S C 2.004 176.472 174.600 -0.221 0.000 1.039 89 S CA 1.531 59.623 58.200 -0.179 0.000 1.042 89 S CB -0.464 62.642 63.200 -0.158 0.000 0.915 89 S HN 0.604 nan 8.310 nan 0.000 0.439 90 I N 1.051 121.489 120.570 -0.221 0.000 3.001 90 I HA 0.153 4.324 4.170 0.002 0.000 0.268 90 I C 1.970 177.980 176.117 -0.179 0.000 1.267 90 I CA 0.495 61.622 61.300 -0.288 0.000 1.472 90 I CB -0.842 36.978 38.000 -0.299 0.000 1.089 90 I HN 0.156 nan 8.210 nan 0.000 0.468 91 A N 0.814 123.570 122.820 -0.108 0.000 2.030 91 A HA 0.076 4.397 4.320 0.002 0.000 0.215 91 A C 2.265 179.660 177.584 -0.316 0.000 1.164 91 A CA 0.334 52.227 52.037 -0.241 0.000 0.697 91 A CB -0.224 18.533 19.000 -0.405 0.000 0.827 91 A HN 0.184 nan 8.150 nan 0.000 0.457 92 R N 0.130 120.451 120.500 -0.299 0.000 2.081 92 R HA -0.065 4.276 4.340 0.002 0.000 0.235 92 R C -0.653 175.575 176.300 -0.120 0.000 1.131 92 R CA 1.466 57.369 56.100 -0.328 0.000 0.960 92 R CB -2.295 27.635 30.300 -0.618 0.000 0.856 92 R HN 0.360 nan 8.270 nan 0.000 0.436 93 P HA -0.141 nan 4.420 nan 0.000 0.216 93 P C 1.555 178.998 177.300 0.240 0.000 1.150 93 P CA 0.796 64.010 63.100 0.189 0.000 0.837 93 P CB -0.078 31.744 31.700 0.203 0.000 0.786 94 L N -0.753 120.335 121.223 -0.224 0.000 2.056 94 L HA -0.122 4.219 4.340 0.002 0.000 0.207 94 L C 1.878 178.810 176.870 0.104 0.000 1.078 94 L CA 2.094 56.749 54.840 -0.309 0.000 0.749 94 L CB -1.085 40.383 42.059 -0.984 0.000 0.901 94 L HN -0.081 nan 8.230 nan 0.000 0.433 95 I N 0.922 121.552 120.570 0.100 0.000 2.179 95 I HA -0.221 3.949 4.170 0.002 0.000 0.242 95 I C 2.937 179.245 176.117 0.319 0.000 1.088 95 I CA 1.463 62.928 61.300 0.276 0.000 1.357 95 I CB -1.741 36.454 38.000 0.326 0.000 1.051 95 I HN 0.251 nan 8.210 nan 0.000 0.409 96 A N 0.729 123.736 122.820 0.310 0.000 1.972 96 A HA -0.237 4.084 4.320 0.002 0.000 0.219 96 A C 2.447 180.110 177.584 0.131 0.000 1.169 96 A CA 1.743 53.917 52.037 0.229 0.000 0.635 96 A CB -0.582 18.593 19.000 0.292 0.000 0.810 96 A HN 0.429 nan 8.150 nan 0.000 0.446 97 K N -1.147 119.357 120.400 0.173 0.000 2.057 97 K HA -0.243 4.078 4.320 0.002 0.000 0.207 97 K C 1.811 178.363 176.600 -0.080 0.000 1.049 97 K CA 1.917 58.238 56.287 0.056 0.000 0.931 97 K CB -0.283 32.337 32.500 0.200 0.000 0.714 97 K HN 0.628 nan 8.250 nan 0.000 0.440 98 H N 0.280 119.317 119.070 -0.055 0.000 2.395 98 H HA 0.034 4.590 4.556 0.002 0.000 0.299 98 H C 1.911 176.998 175.328 -0.402 0.000 1.070 98 H CA 1.392 57.271 56.048 -0.281 0.000 1.356 98 H CB 0.049 29.527 29.762 -0.474 0.000 1.401 98 H HN 0.078 nan 8.280 nan 0.000 0.524 99 L N -0.476 120.655 121.223 -0.153 0.000 2.012 99 L HA -0.205 4.136 4.340 0.002 0.000 0.210 99 L C 2.202 178.998 176.870 -0.123 0.000 1.073 99 L CA 1.063 55.826 54.840 -0.129 0.000 0.748 99 L CB -0.477 41.569 42.059 -0.021 0.000 0.891 99 L HN 0.184 nan 8.230 nan 0.000 0.431 100 V N -0.448 119.406 119.914 -0.100 0.000 2.515 100 V HA -0.252 3.869 4.120 0.002 0.000 0.250 100 V C 2.658 178.683 176.094 -0.114 0.000 1.058 100 V CA 1.537 63.779 62.300 -0.096 0.000 1.064 100 V CB -0.605 31.166 31.823 -0.087 0.000 0.675 100 V HN 0.413 nan 8.190 nan 0.000 0.461 101 R N -0.187 120.219 120.500 -0.156 0.000 2.062 101 R HA -0.059 4.282 4.340 0.002 0.000 0.229 101 R C 2.260 178.479 176.300 -0.135 0.000 1.128 101 R CA 1.576 57.579 56.100 -0.161 0.000 0.960 101 R CB -0.214 29.941 30.300 -0.242 0.000 0.855 101 R HN 0.439 nan 8.270 nan 0.000 0.432 102 I N 0.628 121.098 120.570 -0.167 0.000 2.315 102 I HA -0.210 3.961 4.170 0.002 0.000 0.248 102 I C 2.533 178.597 176.117 -0.087 0.000 1.117 102 I CA 1.109 62.329 61.300 -0.134 0.000 1.404 102 I CB -0.319 37.566 38.000 -0.191 0.000 1.071 102 I HN 0.236 nan 8.210 nan 0.000 0.419 103 A N 0.628 123.396 122.820 -0.086 0.000 1.908 103 A HA -0.232 4.088 4.320 0.002 0.000 0.218 103 A C 2.201 179.755 177.584 -0.050 0.000 1.181 103 A CA 1.763 53.763 52.037 -0.062 0.000 0.627 103 A CB -0.539 18.423 19.000 -0.062 0.000 0.818 103 A HN 0.461 nan 8.150 nan 0.000 0.445 104 E N -0.312 119.854 120.200 -0.056 0.000 2.072 104 E HA -0.179 4.172 4.350 0.002 0.000 0.191 104 E C 2.014 178.592 176.600 -0.037 0.000 0.985 104 E CA 1.301 57.675 56.400 -0.043 0.000 0.801 104 E CB -0.200 29.471 29.700 -0.048 0.000 0.750 104 E HN 0.742 nan 8.360 nan 0.000 0.452 105 E N 0.661 120.835 120.200 -0.043 0.000 2.106 105 E HA -0.150 4.201 4.350 0.002 0.000 0.192 105 E C 1.766 178.352 176.600 -0.025 0.000 0.984 105 E CA 0.714 57.095 56.400 -0.032 0.000 0.806 105 E CB 0.088 29.767 29.700 -0.035 0.000 0.750 105 E HN 0.156 nan 8.360 nan 0.000 0.458 106 E N -0.358 119.825 120.200 -0.028 0.000 2.478 106 E HA 0.017 4.368 4.350 0.002 0.000 0.194 106 E C 1.067 177.655 176.600 -0.020 0.000 1.045 106 E CA 0.598 56.985 56.400 -0.021 0.000 0.868 106 E CB 0.536 30.223 29.700 -0.022 0.000 0.885 106 E HN 0.362 nan 8.360 nan 0.000 0.505 107 G N 1.459 110.246 108.800 -0.022 0.000 2.198 107 G HA2 -0.277 3.684 3.960 0.002 0.000 0.257 107 G HA3 -0.277 3.684 3.960 0.002 0.000 0.257 107 G C 0.359 175.247 174.900 -0.020 0.000 1.042 107 G CA 0.338 45.426 45.100 -0.018 0.000 0.791 107 G HN 0.481 nan 8.290 nan 0.000 0.502 108 A N -0.167 122.637 122.820 -0.027 0.000 2.327 108 A HA 0.711 5.032 4.320 0.002 0.000 0.283 108 A C 1.162 178.727 177.584 -0.032 0.000 1.127 108 A CA 0.548 52.566 52.037 -0.031 0.000 0.810 108 A CB 0.488 19.465 19.000 -0.039 0.000 1.066 108 A HN 0.922 nan 8.150 nan 0.000 0.492 109 E N 1.539 121.720 120.200 -0.033 0.000 2.442 109 E HA 0.394 4.745 4.350 0.002 0.000 0.195 109 E C 0.479 177.055 176.600 -0.040 0.000 1.030 109 E CA 0.710 57.094 56.400 -0.027 0.000 0.869 109 E CB 0.174 29.864 29.700 -0.016 0.000 0.857 109 E HN 0.673 nan 8.360 nan 0.000 0.505 110 A N 1.322 124.103 122.820 -0.066 0.000 2.527 110 A HA 0.700 5.021 4.320 0.002 0.000 0.293 110 A C -0.741 176.784 177.584 -0.099 0.000 1.117 110 A CA -1.034 50.947 52.037 -0.094 0.000 0.723 110 A CB 1.204 20.113 19.000 -0.151 0.000 1.313 110 A HN 0.351 nan 8.150 nan 0.000 0.411 111 I N -2.792 117.711 120.570 -0.111 0.000 3.042 111 I HA 0.981 5.151 4.170 0.002 0.000 0.310 111 I C -0.331 175.706 176.117 -0.132 0.000 1.117 111 I CA -1.181 60.058 61.300 -0.101 0.000 1.003 111 I CB 2.280 40.228 38.000 -0.087 0.000 1.228 111 I HN 1.025 nan 8.210 nan 0.000 0.443 112 A N 1.766 124.512 122.820 -0.123 0.000 2.572 112 A HA 0.900 5.221 4.320 0.002 0.000 0.295 112 A C -1.459 176.021 177.584 -0.174 0.000 1.072 112 A CA -0.467 51.456 52.037 -0.189 0.000 0.691 112 A CB 1.334 20.250 19.000 -0.140 0.000 1.291 112 A HN 1.143 nan 8.150 nan 0.000 0.404 113 H N -1.714 117.246 119.070 -0.183 0.000 2.985 113 H HA 0.710 5.267 4.556 0.002 0.000 0.360 113 H C 0.194 175.459 175.328 -0.104 0.000 1.221 113 H CA -0.387 55.501 56.048 -0.267 0.000 1.121 113 H CB 1.496 30.894 29.762 -0.607 0.000 1.854 113 H HN 0.781 nan 8.280 nan 0.000 0.551 114 G N -0.089 108.816 108.800 0.176 0.000 3.820 114 G HA2 0.495 4.456 3.960 0.002 0.000 0.293 114 G HA3 0.495 4.456 3.960 0.002 0.000 0.293 114 G C 0.083 175.218 174.900 0.393 0.000 1.152 114 G CA 0.013 45.281 45.100 0.281 0.000 0.921 114 G HN 0.877 nan 8.290 nan 0.000 0.544 115 A N 0.952 124.074 122.820 0.503 0.000 2.407 115 A HA 0.585 4.906 4.320 0.002 0.000 0.248 115 A C 1.103 178.715 177.584 0.046 0.000 1.082 115 A CA 0.185 52.364 52.037 0.237 0.000 0.785 115 A CB 0.091 19.213 19.000 0.204 0.000 1.020 115 A HN 0.634 nan 8.150 nan 0.000 0.489 116 T N -0.236 114.166 114.554 -0.254 0.000 2.900 116 T HA 0.359 4.710 4.350 0.002 0.000 0.307 116 T C 1.280 175.917 174.700 -0.105 0.000 1.065 116 T CA 0.032 61.865 62.100 -0.444 0.000 1.105 116 T CB 1.052 69.611 68.868 -0.514 0.000 0.979 116 T HN 1.046 nan 8.240 nan 0.000 0.544 117 G N 1.313 110.101 108.800 -0.019 0.000 2.625 117 G HA2 -0.064 3.897 3.960 0.002 0.000 0.214 117 G HA3 -0.064 3.897 3.960 0.002 0.000 0.214 117 G C 1.269 176.179 174.900 0.017 0.000 1.132 117 G CA 0.268 45.398 45.100 0.050 0.000 0.782 117 G HN 0.810 nan 8.290 nan 0.000 0.538 118 K N 0.292 120.676 120.400 -0.027 0.000 2.402 118 K HA 0.240 4.561 4.320 0.002 0.000 0.204 118 K C 0.883 177.464 176.600 -0.031 0.000 1.056 118 K CA 0.273 56.547 56.287 -0.021 0.000 1.069 118 K CB 0.251 32.739 32.500 -0.020 0.000 0.888 118 K HN 0.121 nan 8.250 nan 0.000 0.546 119 G N 1.072 109.844 108.800 -0.047 0.000 2.702 119 G HA2 0.170 4.131 3.960 0.002 0.000 0.254 119 G HA3 0.170 4.131 3.960 0.002 0.000 0.254 119 G C 0.107 174.988 174.900 -0.032 0.000 1.380 119 G CA -0.458 44.616 45.100 -0.043 0.000 1.042 119 G HN 0.053 nan 8.290 nan 0.000 0.557 120 N N -0.306 118.364 118.700 -0.049 0.000 2.387 120 N HA -0.004 4.737 4.740 0.002 0.000 0.176 120 N C 1.520 176.945 175.510 -0.141 0.000 1.022 120 N CA 0.342 53.352 53.050 -0.067 0.000 0.883 120 N CB 0.049 38.468 38.487 -0.113 0.000 1.019 120 N HN 0.352 nan 8.380 nan 0.000 0.435 121 D N 1.729 122.018 120.400 -0.185 0.000 2.190 121 D HA -0.187 4.454 4.640 0.002 0.000 0.200 121 D C 2.005 178.119 176.300 -0.309 0.000 0.992 121 D CA 0.880 54.685 54.000 -0.325 0.000 0.854 121 D CB -0.108 40.524 40.800 -0.280 0.000 0.936 121 D HN 0.576 nan 8.370 nan 0.000 0.462 122 Q N 0.363 120.089 119.800 -0.124 0.000 2.096 122 Q HA -0.124 4.217 4.340 0.002 0.000 0.204 122 Q C 2.169 178.149 176.000 -0.033 0.000 0.982 122 Q CA 1.428 57.195 55.803 -0.059 0.000 0.850 122 Q CB -0.555 28.244 28.738 0.101 0.000 0.901 122 Q HN 0.139 nan 8.270 nan 0.000 0.422 123 V N 1.497 121.390 119.914 -0.035 0.000 2.343 123 V HA -0.244 3.877 4.120 0.002 0.000 0.247 123 V C 2.498 178.542 176.094 -0.082 0.000 1.051 123 V CA 2.220 64.515 62.300 -0.007 0.000 1.036 123 V CB -0.718 31.139 31.823 0.057 0.000 0.654 123 V HN 0.352 nan 8.190 nan 0.000 0.451 124 R N -0.597 119.788 120.500 -0.192 0.000 2.070 124 R HA -0.122 4.219 4.340 0.002 0.000 0.233 124 R C 2.334 178.527 176.300 -0.177 0.000 1.137 124 R CA 1.938 57.884 56.100 -0.257 0.000 0.945 124 R CB -0.598 29.452 30.300 -0.418 0.000 0.845 124 R HN 0.443 nan 8.270 nan 0.000 0.430 125 F N 1.248 121.098 119.950 -0.167 0.000 2.095 125 F HA -0.215 4.313 4.527 0.001 0.000 0.298 125 F C 2.418 178.155 175.800 -0.104 0.000 1.104 125 F CA 1.305 59.208 58.000 -0.163 0.000 1.232 125 F CB -0.055 38.724 39.000 -0.369 0.000 0.987 125 F HN 0.112 nan 8.300 nan 0.000 0.475 126 E N 0.214 120.475 120.200 0.102 0.000 2.112 126 E HA -0.139 4.212 4.350 0.002 0.000 0.190 126 E C 2.248 178.875 176.600 0.045 0.000 0.979 126 E CA 0.691 57.085 56.400 -0.011 0.000 0.814 126 E CB -0.181 29.558 29.700 0.065 0.000 0.762 126 E HN 0.424 nan 8.360 nan 0.000 0.460 127 L N 0.874 122.147 121.223 0.084 0.000 2.046 127 L HA -0.201 4.140 4.340 0.002 0.000 0.208 127 L C 2.940 179.897 176.870 0.146 0.000 1.077 127 L CA 1.704 56.604 54.840 0.101 0.000 0.747 127 L CB -0.637 41.349 42.059 -0.121 0.000 0.896 127 L HN 0.301 nan 8.230 nan 0.000 0.432 128 T N -1.618 113.023 114.554 0.145 0.000 2.857 128 T HA -0.076 4.275 4.350 0.002 0.000 0.266 128 T C 1.916 176.683 174.700 0.110 0.000 1.048 128 T CA 1.015 63.253 62.100 0.230 0.000 1.139 128 T CB -0.053 69.048 68.868 0.388 0.000 0.874 128 T HN 0.310 nan 8.240 nan 0.000 0.455 129 A N 0.417 123.258 122.820 0.036 0.000 1.865 129 A HA -0.026 4.295 4.320 0.002 0.000 0.217 129 A C 2.192 179.746 177.584 -0.049 0.000 1.191 129 A CA 1.777 53.771 52.037 -0.072 0.000 0.623 129 A CB -1.419 17.457 19.000 -0.206 0.000 0.826 129 A HN 0.732 nan 8.150 nan 0.000 0.444 130 Y N -0.419 119.919 120.300 0.064 0.000 2.224 130 Y HA -0.107 4.443 4.550 0.002 0.000 0.289 130 Y C 2.896 178.826 175.900 0.050 0.000 1.146 130 Y CA 0.573 58.705 58.100 0.054 0.000 1.182 130 Y CB -0.179 38.319 38.460 0.064 0.000 0.983 130 Y HN 0.376 nan 8.280 nan 0.000 0.524 131 A N -0.080 122.871 122.820 0.217 0.000 1.969 131 A HA -0.105 4.216 4.320 0.002 0.000 0.218 131 A C 2.057 179.682 177.584 0.069 0.000 1.169 131 A CA 1.275 53.405 52.037 0.155 0.000 0.635 131 A CB -0.735 18.381 19.000 0.194 0.000 0.810 131 A HN 0.483 nan 8.150 nan 0.000 0.445 132 L N -2.060 119.167 121.223 0.006 0.000 2.249 132 L HA 0.160 4.501 4.340 0.002 0.000 0.207 132 L C 1.117 177.972 176.870 -0.025 0.000 1.090 132 L CA 0.705 55.502 54.840 -0.072 0.000 0.802 132 L CB 0.047 42.000 42.059 -0.178 0.000 0.947 132 L HN 0.188 nan 8.230 nan 0.000 0.453 133 K N 0.521 120.931 120.400 0.016 0.000 2.723 133 K HA 0.209 4.530 4.320 0.002 0.000 0.229 133 K C -2.042 174.618 176.600 0.099 0.000 1.022 133 K CA -1.389 54.916 56.287 0.031 0.000 1.045 133 K CB 1.922 34.422 32.500 0.000 0.000 1.227 133 K HN -0.261 nan 8.250 nan 0.000 0.516 134 P HA -0.163 nan 4.420 nan 0.000 0.217 134 P C 0.052 177.440 177.300 0.147 0.000 1.148 134 P CA 1.184 64.369 63.100 0.141 0.000 0.828 134 P CB 0.386 32.132 31.700 0.076 0.000 0.783 135 D N -0.746 119.715 120.400 0.102 0.000 2.339 135 D HA 0.073 4.714 4.640 0.002 0.000 0.217 135 D C 0.983 177.343 176.300 0.100 0.000 1.050 135 D CA -0.331 53.722 54.000 0.088 0.000 0.856 135 D CB -0.254 40.576 40.800 0.049 0.000 0.922 135 D HN 0.202 nan 8.370 nan 0.000 0.518 136 I N 1.272 121.911 120.570 0.116 0.000 2.813 136 I HA -0.049 4.122 4.170 0.002 0.000 0.287 136 I C 0.393 176.571 176.117 0.102 0.000 1.196 136 I CA -0.176 61.162 61.300 0.063 0.000 1.421 136 I CB 0.534 38.529 38.000 -0.008 0.000 1.365 136 I HN -0.295 nan 8.210 nan 0.000 0.591 137 K N 6.254 126.674 120.400 0.034 0.000 2.213 137 K HA 0.573 4.894 4.320 0.002 0.000 0.270 137 K C -1.710 174.871 176.600 -0.032 0.000 1.002 137 K CA -0.681 55.630 56.287 0.041 0.000 0.868 137 K CB 1.088 33.591 32.500 0.006 0.000 1.093 137 K HN 0.486 nan 8.250 nan 0.000 0.454 138 V N 6.383 126.289 119.914 -0.014 0.000 2.417 138 V HA 0.408 4.529 4.120 0.002 0.000 0.291 138 V C -0.233 175.819 176.094 -0.070 0.000 1.024 138 V CA -0.766 61.483 62.300 -0.085 0.000 0.861 138 V CB 1.371 33.115 31.823 -0.131 0.000 0.985 138 V HN 0.712 nan 8.190 nan 0.000 0.436 139 I N 4.142 124.622 120.570 -0.151 0.000 2.355 139 I HA 0.639 4.810 4.170 0.002 0.000 0.288 139 I C 0.281 176.245 176.117 -0.255 0.000 0.999 139 I CA -0.451 60.763 61.300 -0.143 0.000 1.163 139 I CB 1.729 39.603 38.000 -0.210 0.000 1.316 139 I HN 0.665 nan 8.210 nan 0.000 0.454 140 A N 8.172 130.850 122.820 -0.236 0.000 2.511 140 A HA 0.572 4.893 4.320 0.002 0.000 0.340 140 A C -1.978 175.375 177.584 -0.384 0.000 1.396 140 A CA -1.496 50.302 52.037 -0.399 0.000 0.887 140 A CB 0.237 19.102 19.000 -0.226 0.000 1.145 140 A HN 0.457 nan 8.150 nan 0.000 0.497 141 P HA -0.197 nan 4.420 nan 0.000 0.216 141 P C 0.844 177.146 177.300 -1.663 0.000 1.154 141 P CA 1.478 63.847 63.100 -1.219 0.000 0.865 141 P CB 0.026 30.846 31.700 -1.467 0.000 0.789 142 W N -0.383 120.129 121.300 -1.314 0.000 2.421 142 W HA -0.078 4.583 4.660 0.001 0.000 0.270 142 W C 2.296 178.502 176.519 -0.521 0.000 1.233 142 W CA 0.791 57.531 57.345 -1.008 0.000 1.226 142 W CB -0.436 28.762 29.460 -0.436 0.000 1.121 142 W HN -0.078 nan 8.180 nan 0.000 0.579 143 R N -0.299 120.090 120.500 -0.185 0.000 2.280 143 R HA 0.039 4.380 4.340 0.002 0.000 0.195 143 R C 1.248 177.518 176.300 -0.050 0.000 0.935 143 R CA 0.714 56.787 56.100 -0.045 0.000 1.033 143 R CB 0.069 30.371 30.300 0.003 0.000 0.964 143 R HN 0.333 nan 8.270 nan 0.000 0.489 144 E N -0.341 119.761 120.200 -0.164 0.000 2.364 144 E HA -0.001 4.350 4.350 0.002 0.000 0.203 144 E C 0.062 176.729 176.600 0.112 0.000 0.888 144 E CA -0.179 56.224 56.400 0.006 0.000 0.989 144 E CB 0.121 29.904 29.700 0.138 0.000 0.985 144 E HN 0.109 nan 8.360 nan 0.000 0.499 145 W N 0.895 122.076 121.300 -0.199 0.000 1.966 145 W HA 0.318 4.979 4.660 0.002 0.000 0.367 145 W C 0.701 177.129 176.519 -0.151 0.000 1.451 145 W CA -0.852 56.358 57.345 -0.225 0.000 1.538 145 W CB -0.293 28.712 29.460 -0.758 0.000 1.251 145 W HN -0.353 nan 8.180 nan 0.000 0.671 146 S N -0.210 115.502 115.700 0.020 0.000 2.523 146 S HA 0.192 4.663 4.470 0.002 0.000 0.217 146 S C 0.164 174.635 174.600 -0.214 0.000 0.996 146 S CA -0.588 57.564 58.200 -0.081 0.000 0.921 146 S CB -0.555 62.584 63.200 -0.102 0.000 0.829 146 S HN 0.282 nan 8.310 nan 0.000 0.495 147 F N 3.057 122.721 119.950 -0.476 0.000 2.623 147 F HA -0.066 4.462 4.527 0.002 0.000 0.386 147 F C 1.741 177.389 175.800 -0.255 0.000 1.068 147 F CA 0.452 58.116 58.000 -0.560 0.000 1.265 147 F CB 0.410 38.725 39.000 -1.141 0.000 1.026 147 F HN 0.185 nan 8.300 nan 0.000 0.568 148 Q N 2.287 122.121 119.800 0.057 0.000 2.281 148 Q HA 0.276 4.617 4.340 0.002 0.000 0.215 148 Q C 0.702 176.742 176.000 0.068 0.000 0.867 148 Q CA 0.058 55.901 55.803 0.067 0.000 0.940 148 Q CB 1.295 30.061 28.738 0.046 0.000 1.111 148 Q HN 0.830 nan 8.270 nan 0.000 0.513 149 G N -0.213 108.613 108.800 0.043 0.000 2.677 149 G HA2 0.272 4.233 3.960 0.002 0.000 0.291 149 G HA3 0.272 4.233 3.960 0.002 0.000 0.291 149 G C -0.570 174.312 174.900 -0.030 0.000 1.435 149 G CA -0.669 44.447 45.100 0.026 0.000 0.826 149 G HN -0.124 nan 8.290 nan 0.000 0.491 150 R N 0.211 120.703 120.500 -0.012 0.000 2.091 150 R HA -0.059 4.282 4.340 0.002 0.000 0.238 150 R C 2.307 178.562 176.300 -0.074 0.000 1.136 150 R CA 2.078 58.152 56.100 -0.042 0.000 0.959 150 R CB -0.280 30.017 30.300 -0.004 0.000 0.856 150 R HN 0.463 nan 8.270 nan 0.000 0.437 151 K N 0.329 120.706 120.400 -0.038 0.000 2.057 151 K HA -0.144 4.177 4.320 0.002 0.000 0.207 151 K C 1.983 178.564 176.600 -0.031 0.000 1.049 151 K CA 1.833 58.103 56.287 -0.028 0.000 0.931 151 K CB -0.356 32.140 32.500 -0.007 0.000 0.714 151 K HN 0.381 nan 8.250 nan 0.000 0.440 152 E N 0.610 120.794 120.200 -0.026 0.000 2.110 152 E HA -0.160 4.191 4.350 0.002 0.000 0.193 152 E C 1.896 178.464 176.600 -0.053 0.000 0.988 152 E CA 1.140 57.553 56.400 0.021 0.000 0.804 152 E CB -0.014 29.739 29.700 0.088 0.000 0.745 152 E HN 0.286 nan 8.360 nan 0.000 0.458 153 M N -0.101 119.305 119.600 -0.324 0.000 2.159 153 M HA -0.151 4.330 4.480 0.002 0.000 0.263 153 M C 2.069 178.216 176.300 -0.256 0.000 1.063 153 M CA 0.887 55.780 55.300 -0.678 0.000 1.110 153 M CB -0.095 32.011 32.600 -0.823 0.000 1.374 153 M HN 0.182 nan 8.290 nan 0.000 0.411 154 I N 0.476 120.971 120.570 -0.125 0.000 2.252 154 I HA -0.166 4.005 4.170 0.002 0.000 0.245 154 I C 2.637 178.764 176.117 0.016 0.000 1.102 154 I CA 1.372 62.646 61.300 -0.042 0.000 1.385 154 I CB -0.748 37.234 38.000 -0.030 0.000 1.064 154 I HN 0.168 nan 8.210 nan 0.000 0.414 155 A N -0.679 122.163 122.820 0.037 0.000 1.933 155 A HA -0.286 4.035 4.320 0.002 0.000 0.218 155 A C 2.398 180.062 177.584 0.134 0.000 1.175 155 A CA 1.687 53.767 52.037 0.071 0.000 0.628 155 A CB -1.163 17.883 19.000 0.075 0.000 0.814 155 A HN 0.519 nan 8.150 nan 0.000 0.444 156 Y N 0.555 120.891 120.300 0.060 0.000 2.145 156 Y HA -0.089 4.462 4.550 0.002 0.000 0.286 156 Y C 2.648 178.660 175.900 0.185 0.000 1.145 156 Y CA 1.393 59.595 58.100 0.171 0.000 1.148 156 Y CB -0.471 38.113 38.460 0.206 0.000 0.981 156 Y HN 0.314 nan 8.280 nan 0.000 0.507 157 A N 0.427 123.364 122.820 0.196 0.000 1.877 157 A HA -0.220 4.101 4.320 0.002 0.000 0.216 157 A C 2.084 179.704 177.584 0.061 0.000 1.186 157 A CA 1.990 54.092 52.037 0.109 0.000 0.620 157 A CB -0.812 18.230 19.000 0.072 0.000 0.822 157 A HN 0.637 nan 8.150 nan 0.000 0.443 158 E N -0.319 119.907 120.200 0.042 0.000 2.118 158 E HA -0.153 4.198 4.350 0.002 0.000 0.195 158 E C 2.244 178.837 176.600 -0.012 0.000 0.992 158 E CA 0.962 57.371 56.400 0.016 0.000 0.804 158 E CB -0.300 29.406 29.700 0.011 0.000 0.741 158 E HN 0.627 nan 8.360 nan 0.000 0.458 159 A N 0.846 123.651 122.820 -0.026 0.000 2.015 159 A HA -0.157 4.164 4.320 0.002 0.000 0.219 159 A C 1.226 178.665 177.584 -0.242 0.000 1.163 159 A CA 1.294 53.257 52.037 -0.123 0.000 0.646 159 A CB -0.489 18.427 19.000 -0.140 0.000 0.806 159 A HN 0.215 nan 8.150 nan 0.000 0.448 160 H N -1.445 117.514 119.070 -0.184 0.000 2.519 160 H HA 0.377 4.934 4.556 0.002 0.000 0.289 160 H C 1.481 176.763 175.328 -0.078 0.000 1.040 160 H CA 0.389 56.340 56.048 -0.162 0.000 1.165 160 H CB 0.018 29.636 29.762 -0.241 0.000 1.462 160 H HN 0.543 nan 8.280 nan 0.000 0.555 161 G N 0.810 109.617 108.800 0.011 0.000 2.168 161 G HA2 -0.317 3.644 3.960 0.002 0.000 0.263 161 G HA3 -0.317 3.644 3.960 0.002 0.000 0.263 161 G C 0.249 175.171 174.900 0.037 0.000 0.977 161 G CA 0.216 45.325 45.100 0.015 0.000 0.659 161 G HN 0.409 nan 8.290 nan 0.000 0.533 162 I N 3.313 123.917 120.570 0.057 0.000 2.379 162 I HA 0.223 4.394 4.170 0.002 0.000 0.290 162 I C -1.173 174.971 176.117 0.045 0.000 1.063 162 I CA -2.016 59.322 61.300 0.063 0.000 1.351 162 I CB 0.872 38.923 38.000 0.085 0.000 1.410 162 I HN -0.032 nan 8.210 nan 0.000 0.505 163 P HA 0.031 nan 4.420 nan 0.000 0.267 163 P C -0.774 176.540 177.300 0.022 0.000 1.200 163 P CA 0.051 63.166 63.100 0.025 0.000 0.772 163 P CB 0.820 32.534 31.700 0.023 0.000 0.855 164 V N 0.735 120.657 119.914 0.012 0.000 2.680 164 V HA 0.489 4.610 4.120 0.002 0.000 0.309 164 V C -1.796 174.297 176.094 -0.001 0.000 1.052 164 V CA -2.137 60.166 62.300 0.006 0.000 0.908 164 V CB -0.266 31.559 31.823 0.003 0.000 1.001 164 V HN 0.482 nan 8.190 nan 0.000 0.431 172 Y N -1.084 119.194 120.300 -0.036 0.000 2.741 172 Y HA 0.700 5.251 4.550 0.002 0.000 0.339 172 Y C -0.861 175.012 175.900 -0.045 0.000 1.226 172 Y CA -1.392 56.685 58.100 -0.039 0.000 1.072 172 Y CB 0.189 38.630 38.460 -0.031 0.000 1.331 172 Y HN -0.052 nan 8.280 nan 0.000 0.453 173 S N 1.623 117.429 115.700 0.175 0.000 2.537 173 S HA 0.907 5.378 4.470 0.002 0.000 0.301 173 S C -0.889 173.706 174.600 -0.008 0.000 1.092 173 S CA -0.762 57.472 58.200 0.056 0.000 1.048 173 S CB 1.527 64.715 63.200 -0.020 0.000 1.053 173 S HN 0.726 nan 8.310 nan 0.000 0.501 174 M N 1.701 121.247 119.600 -0.089 0.000 2.690 174 M HA 0.613 5.094 4.480 0.002 0.000 0.302 174 M C -1.532 174.636 176.300 -0.221 0.000 1.234 174 M CA -0.574 54.555 55.300 -0.284 0.000 0.853 174 M CB 2.075 34.454 32.600 -0.368 0.000 1.748 174 M HN 0.767 nan 8.290 nan 0.000 0.469 175 D N 0.769 121.006 120.400 -0.273 0.000 2.890 175 D HA 0.696 5.337 4.640 0.002 0.000 0.233 175 D C -1.910 174.317 176.300 -0.122 0.000 1.306 175 D CA -0.085 53.833 54.000 -0.138 0.000 0.929 175 D CB 1.661 42.430 40.800 -0.052 0.000 1.512 175 D HN 0.756 nan 8.370 nan 0.000 0.568 176 A N 3.214 125.993 122.820 -0.069 0.000 2.386 176 A HA 0.847 5.168 4.320 0.002 0.000 0.311 176 A C -0.649 176.942 177.584 0.011 0.000 1.068 176 A CA -0.681 51.350 52.037 -0.010 0.000 0.743 176 A CB 1.161 20.135 19.000 -0.042 0.000 1.258 176 A HN 0.696 nan 8.150 nan 0.000 0.429 177 N N -0.049 118.700 118.700 0.082 0.000 3.344 177 N HA 0.288 5.029 4.740 0.002 0.000 0.296 177 N C 0.043 175.631 175.510 0.130 0.000 1.571 177 N CA -0.845 52.212 53.050 0.012 0.000 0.844 177 N CB 0.225 38.631 38.487 -0.136 0.000 1.718 177 N HN 0.274 nan 8.380 nan 0.000 0.589 178 L N -0.401 120.938 121.223 0.192 0.000 2.265 178 L HA 0.032 4.373 4.340 0.002 0.000 0.215 178 L C 1.614 178.627 176.870 0.238 0.000 1.117 178 L CA 1.047 56.032 54.840 0.242 0.000 0.782 178 L CB -0.273 41.968 42.059 0.303 0.000 0.914 178 L HN 0.553 nan 8.230 nan 0.000 0.441 179 L N -1.493 119.902 121.223 0.287 0.000 2.202 179 L HA -0.011 4.330 4.340 0.002 0.000 0.205 179 L C 0.871 177.880 176.870 0.232 0.000 1.083 179 L CA 0.408 55.344 54.840 0.159 0.000 0.790 179 L CB 0.104 42.184 42.059 0.035 0.000 0.942 179 L HN 0.488 nan 8.230 nan 0.000 0.452 180 H N -2.298 116.867 119.070 0.159 0.000 2.954 180 H HA 0.432 4.989 4.556 0.002 0.000 0.262 180 H C -1.398 174.012 175.328 0.137 0.000 1.515 180 H CA -1.361 54.790 56.048 0.172 0.000 1.179 180 H CB 0.810 30.709 29.762 0.229 0.000 1.888 180 H HN -0.114 nan 8.280 nan 0.000 0.645 181 I N 1.911 122.433 120.570 -0.080 0.000 2.586 181 I HA 0.384 4.554 4.170 0.002 0.000 0.288 181 I C -0.466 175.280 176.117 -0.618 0.000 1.147 181 I CA -0.681 60.422 61.300 -0.328 0.000 1.047 181 I CB 2.128 40.035 38.000 -0.155 0.000 1.244 181 I HN 0.773 nan 8.210 nan 0.000 0.429 182 S N 4.758 119.998 115.700 -0.767 0.000 2.638 182 S HA 0.782 5.253 4.470 0.002 0.000 0.298 182 S C -1.195 172.897 174.600 -0.846 0.000 1.111 182 S CA -0.599 57.205 58.200 -0.660 0.000 1.027 182 S CB 1.625 64.615 63.200 -0.350 0.000 1.064 182 S HN 0.404 nan 8.310 nan 0.000 0.525 183 Y N 0.086 120.070 120.300 -0.527 0.000 2.457 183 Y HA 0.609 5.160 4.550 0.002 0.000 0.343 183 Y C -0.022 175.645 175.900 -0.388 0.000 0.994 183 Y CA -0.721 57.115 58.100 -0.440 0.000 1.031 183 Y CB 2.019 40.101 38.460 -0.630 0.000 1.246 183 Y HN 0.990 nan 8.280 nan 0.000 0.449 184 E N 0.690 120.829 120.200 -0.102 0.000 2.423 184 E HA 0.732 5.083 4.350 0.002 0.000 0.280 184 E C -0.319 176.281 176.600 0.001 0.000 1.030 184 E CA -1.072 55.279 56.400 -0.082 0.000 0.812 184 E CB 2.154 31.793 29.700 -0.101 0.000 1.313 184 E HN 0.969 nan 8.360 nan 0.000 0.456 185 G N -0.249 108.551 108.800 -0.000 0.000 2.760 185 G HA2 0.239 4.200 3.960 0.002 0.000 0.246 185 G HA3 0.239 4.200 3.960 0.002 0.000 0.246 185 G C 0.724 175.654 174.900 0.051 0.000 1.359 185 G CA 0.283 45.394 45.100 0.019 0.000 0.861 185 G HN 1.852 nan 8.290 nan 0.000 0.541 186 G N -1.694 107.124 108.800 0.031 0.000 2.651 186 G HA2 -0.125 3.836 3.960 0.002 0.000 0.315 186 G HA3 -0.125 3.836 3.960 0.002 0.000 0.315 186 G C 1.485 176.408 174.900 0.038 0.000 1.258 186 G CA 2.279 47.398 45.100 0.030 0.000 1.002 186 G HN 2.072 nan 8.290 nan 0.000 0.551 187 V N 0.616 120.564 119.914 0.057 0.000 2.720 187 V HA -0.077 4.044 4.120 0.002 0.000 0.256 187 V C 2.844 178.952 176.094 0.025 0.000 1.082 187 V CA 2.093 64.419 62.300 0.043 0.000 1.101 187 V CB -0.342 31.513 31.823 0.053 0.000 0.693 187 V HN 0.469 nan 8.190 nan 0.000 0.479 188 L N -0.330 120.907 121.223 0.023 0.000 2.465 188 L HA -0.035 4.306 4.340 0.002 0.000 0.224 188 L C 2.205 179.069 176.870 -0.010 0.000 1.145 188 L CA 1.317 56.142 54.840 -0.025 0.000 0.834 188 L CB -0.988 41.035 42.059 -0.061 0.000 0.944 188 L HN 0.407 nan 8.230 nan 0.000 0.451 189 E N -0.876 119.330 120.200 0.010 0.000 2.338 189 E HA -0.150 4.201 4.350 0.002 0.000 0.197 189 E C 0.331 176.949 176.600 0.030 0.000 1.007 189 E CA 0.262 56.671 56.400 0.016 0.000 0.849 189 E CB 0.078 29.789 29.700 0.017 0.000 0.774 189 E HN 0.306 nan 8.360 nan 0.000 0.506 190 D N 0.657 121.079 120.400 0.037 0.000 2.380 190 D HA 0.023 4.663 4.640 0.002 0.000 0.230 190 D C -1.621 174.726 176.300 0.079 0.000 1.154 190 D CA -2.520 51.520 54.000 0.068 0.000 0.859 190 D CB 1.155 42.004 40.800 0.082 0.000 1.045 190 D HN -0.106 nan 8.370 nan 0.000 0.495 191 P HA -0.089 nan 4.420 nan 0.000 0.228 191 P C 0.995 178.389 177.300 0.156 0.000 1.151 191 P CA 0.501 63.658 63.100 0.096 0.000 0.770 191 P CB 0.016 31.775 31.700 0.099 0.000 0.786 192 W N 0.710 122.001 121.300 -0.014 0.000 3.211 192 W HA 0.403 5.064 4.660 0.002 0.000 0.292 192 W C -0.482 176.027 176.519 -0.017 0.000 1.268 192 W CA 0.030 57.367 57.345 -0.014 0.000 1.702 192 W CB 0.516 29.971 29.460 -0.009 0.000 1.092 192 W HN -0.185 nan 8.180 nan 0.000 0.643 193 A N 2.042 124.853 122.820 -0.016 0.000 2.274 193 A HA 0.248 4.569 4.320 0.002 0.000 0.309 193 A C -0.177 177.325 177.584 -0.136 0.000 1.226 193 A CA -0.410 51.572 52.037 -0.091 0.000 0.853 193 A CB 0.452 19.451 19.000 -0.001 0.000 1.146 193 A HN 0.362 nan 8.150 nan 0.000 0.518 194 E N 3.381 123.474 120.200 -0.178 0.000 2.392 194 E HA 0.256 4.607 4.350 0.002 0.000 0.264 194 E C -2.118 174.412 176.600 -0.117 0.000 1.024 194 E CA -1.307 55.001 56.400 -0.153 0.000 0.903 194 E CB 0.273 29.881 29.700 -0.153 0.000 0.963 194 E HN 0.416 nan 8.360 nan 0.000 0.432 195 P HA 0.022 nan 4.420 nan 0.000 0.266 195 P C -2.396 174.820 177.300 -0.140 0.000 1.193 195 P CA -0.637 62.356 63.100 -0.178 0.000 0.770 195 P CB -0.013 31.529 31.700 -0.262 0.000 0.836 196 P HA 0.064 nan 4.420 nan 0.000 0.271 196 P C -0.504 176.750 177.300 -0.077 0.000 1.218 196 P CA -0.028 63.031 63.100 -0.068 0.000 0.780 196 P CB 0.718 32.420 31.700 0.002 0.000 0.901 197 K N 0.788 121.167 120.400 -0.035 0.000 2.469 197 K HA 0.216 4.537 4.320 0.002 0.000 0.274 197 K C 1.295 177.886 176.600 -0.014 0.000 0.983 197 K CA 0.875 57.151 56.287 -0.018 0.000 0.974 197 K CB -0.458 32.035 32.500 -0.010 0.000 0.913 197 K HN 0.837 nan 8.250 nan 0.000 0.493 198 G N 2.211 111.012 108.800 0.003 0.000 2.168 198 G HA2 -0.328 3.633 3.960 0.002 0.000 0.257 198 G HA3 -0.328 3.633 3.960 0.002 0.000 0.257 198 G C 0.568 175.452 174.900 -0.027 0.000 0.997 198 G CA 0.765 45.871 45.100 0.010 0.000 0.708 198 G HN 0.733 nan 8.290 nan 0.000 0.520 199 M N -0.941 118.560 119.600 -0.165 0.000 2.193 199 M HA 0.328 4.809 4.480 0.002 0.000 0.265 199 M C 0.928 176.895 176.300 -0.555 0.000 1.071 199 M CA 0.695 55.730 55.300 -0.441 0.000 1.140 199 M CB 0.101 32.150 32.600 -0.918 0.000 1.369 199 M HN 0.135 nan 8.290 nan 0.000 0.423 200 F N 0.806 120.533 119.950 -0.372 0.000 2.529 200 F HA 0.073 4.601 4.527 0.002 0.000 0.365 200 F C 1.413 177.189 175.800 -0.040 0.000 1.102 200 F CA 0.396 58.241 58.000 -0.258 0.000 1.271 200 F CB 0.415 39.297 39.000 -0.198 0.000 1.120 200 F HN 0.061 nan 8.300 nan 0.000 0.579 201 R N 1.602 122.256 120.500 0.258 0.000 2.243 201 R HA 0.162 4.503 4.340 0.002 0.000 0.193 201 R C 1.776 178.174 176.300 0.162 0.000 0.933 201 R CA 0.157 56.369 56.100 0.186 0.000 1.105 201 R CB -0.034 30.375 30.300 0.183 0.000 1.169 201 R HN 0.690 nan 8.270 nan 0.000 0.599 202 M N 1.432 121.152 119.600 0.201 0.000 2.419 202 M HA 0.024 4.505 4.480 0.002 0.000 0.264 202 M C -0.178 176.192 176.300 0.117 0.000 1.082 202 M CA 1.035 56.426 55.300 0.151 0.000 1.119 202 M CB 0.504 33.208 32.600 0.172 0.000 1.398 202 M HN 0.065 nan 8.290 nan 0.000 0.453 203 T N -1.643 112.980 114.554 0.115 0.000 2.876 203 T HA 0.373 4.724 4.350 0.002 0.000 0.289 203 T C -0.732 173.960 174.700 -0.014 0.000 1.014 203 T CA -0.937 61.179 62.100 0.027 0.000 0.986 203 T CB 2.090 70.936 68.868 -0.037 0.000 1.021 203 T HN 0.326 nan 8.240 nan 0.000 0.458 204 Q N 1.255 121.030 119.800 -0.042 0.000 2.394 204 Q HA 0.176 4.516 4.340 0.002 0.000 0.248 204 Q C -0.520 175.416 176.000 -0.107 0.000 0.992 204 Q CA -0.444 55.323 55.803 -0.059 0.000 0.888 204 Q CB 0.476 29.170 28.738 -0.073 0.000 1.257 204 Q HN 0.613 nan 8.270 nan 0.000 0.462 205 D N 4.292 124.637 120.400 -0.091 0.000 2.424 205 D HA 0.007 4.648 4.640 0.002 0.000 0.244 205 D C -1.748 174.474 176.300 -0.129 0.000 1.134 205 D CA -1.297 52.631 54.000 -0.121 0.000 0.881 205 D CB 1.127 41.884 40.800 -0.072 0.000 1.191 205 D HN 0.451 nan 8.370 nan 0.000 0.445 206 P HA -0.148 nan 4.420 nan 0.000 0.217 206 P C 0.829 178.046 177.300 -0.138 0.000 1.148 206 P CA 1.170 64.179 63.100 -0.152 0.000 0.828 206 P CB 0.367 31.973 31.700 -0.157 0.000 0.783 207 E N -0.679 119.455 120.200 -0.109 0.000 2.268 207 E HA -0.141 4.210 4.350 0.002 0.000 0.195 207 E C 1.359 177.913 176.600 -0.077 0.000 0.995 207 E CA 0.862 57.211 56.400 -0.085 0.000 0.836 207 E CB -0.399 29.263 29.700 -0.063 0.000 0.763 207 E HN 0.370 nan 8.360 nan 0.000 0.491 208 E N -0.318 119.834 120.200 -0.081 0.000 2.498 208 E HA 0.235 4.586 4.350 0.002 0.000 0.203 208 E C 0.228 176.776 176.600 -0.088 0.000 1.013 208 E CA 0.011 56.370 56.400 -0.069 0.000 0.927 208 E CB 0.443 30.110 29.700 -0.056 0.000 1.012 208 E HN 0.130 nan 8.360 nan 0.000 0.482 209 A N 2.872 125.622 122.820 -0.117 0.000 2.366 209 A HA 0.364 4.685 4.320 0.002 0.000 0.249 209 A C -2.224 175.289 177.584 -0.118 0.000 1.084 209 A CA -1.057 50.892 52.037 -0.147 0.000 0.794 209 A CB -0.339 18.567 19.000 -0.157 0.000 1.034 209 A HN -0.137 nan 8.150 nan 0.000 0.491 210 P HA -0.007 nan 4.420 nan 0.000 0.266 210 P C -0.149 177.200 177.300 0.081 0.000 1.186 210 P CA 0.209 63.299 63.100 -0.017 0.000 0.767 210 P CB 0.434 32.126 31.700 -0.013 0.000 0.820 211 D N 0.748 121.216 120.400 0.113 0.000 2.323 211 D HA 0.021 4.662 4.640 0.002 0.000 0.209 211 D C 0.606 177.082 176.300 0.293 0.000 0.973 211 D CA 0.670 54.790 54.000 0.201 0.000 0.874 211 D CB 0.142 41.014 40.800 0.119 0.000 0.930 211 D HN 0.336 nan 8.370 nan 0.000 0.521 212 A N 2.341 125.295 122.820 0.223 0.000 2.260 212 A HA 0.460 4.781 4.320 0.002 0.000 0.308 212 A C -2.292 175.440 177.584 0.246 0.000 1.254 212 A CA -1.233 50.913 52.037 0.182 0.000 0.874 212 A CB 0.803 19.879 19.000 0.126 0.000 1.153 212 A HN -0.120 nan 8.150 nan 0.000 0.527 213 P HA 0.183 nan 4.420 nan 0.000 0.272 213 P C -0.643 176.623 177.300 -0.058 0.000 1.223 213 P CA -0.064 63.059 63.100 0.039 0.000 0.784 213 P CB 0.997 32.553 31.700 -0.240 0.000 0.923 214 E N 1.445 121.519 120.200 -0.211 0.000 2.210 214 E HA 0.304 4.655 4.350 0.002 0.000 0.266 214 E C -1.184 175.265 176.600 -0.250 0.000 0.883 214 E CA -0.728 55.594 56.400 -0.130 0.000 0.761 214 E CB 0.828 30.511 29.700 -0.030 0.000 1.156 214 E HN 0.308 nan 8.360 nan 0.000 0.412 215 Y N 1.997 122.291 120.300 -0.011 0.000 2.308 215 Y HA 0.422 4.973 4.550 0.002 0.000 0.329 215 Y C -0.119 175.787 175.900 0.010 0.000 1.111 215 Y CA -0.444 57.653 58.100 -0.004 0.000 1.179 215 Y CB 1.590 40.050 38.460 -0.000 0.000 1.201 215 Y HN 0.202 nan 8.280 nan 0.000 0.483 216 V N 2.829 122.833 119.914 0.150 0.000 2.841 216 V HA 0.411 4.532 4.120 0.002 0.000 0.310 216 V C -0.777 175.384 176.094 0.113 0.000 1.090 216 V CA -1.312 61.054 62.300 0.110 0.000 0.930 216 V CB 2.097 33.964 31.823 0.074 0.000 1.014 216 V HN 0.692 nan 8.190 nan 0.000 0.425 217 E N 2.145 122.401 120.200 0.094 0.000 2.210 217 E HA 0.693 5.044 4.350 0.002 0.000 0.266 217 E C -1.601 175.047 176.600 0.080 0.000 0.883 217 E CA -0.682 55.771 56.400 0.088 0.000 0.761 217 E CB 2.815 32.557 29.700 0.071 0.000 1.156 217 E HN 0.424 nan 8.360 nan 0.000 0.412 218 V N 2.618 122.596 119.914 0.107 0.000 2.444 218 V HA 0.210 4.331 4.120 0.002 0.000 0.294 218 V C -0.189 175.991 176.094 0.143 0.000 1.022 218 V CA -0.746 61.610 62.300 0.093 0.000 0.850 218 V CB 1.659 33.568 31.823 0.143 0.000 0.992 218 V HN 0.659 nan 8.190 nan 0.000 0.426 219 E N 3.627 123.853 120.200 0.043 0.000 2.197 219 E HA 0.507 4.858 4.350 0.002 0.000 0.281 219 E C -1.732 174.870 176.600 0.004 0.000 0.995 219 E CA -0.493 55.961 56.400 0.090 0.000 0.808 219 E CB 1.052 30.780 29.700 0.047 0.000 1.093 219 E HN 0.487 nan 8.360 nan 0.000 0.394 220 F N 4.009 123.962 119.950 0.004 0.000 2.458 220 F HA 0.385 4.913 4.527 0.002 0.000 0.336 220 F C -0.549 175.296 175.800 0.073 0.000 1.114 220 F CA -0.780 57.212 58.000 -0.012 0.000 0.987 220 F CB 1.172 40.125 39.000 -0.078 0.000 1.130 220 F HN 0.371 nan 8.300 nan 0.000 0.458 221 F N 3.663 123.634 119.950 0.035 0.000 2.445 221 F HA 0.390 4.918 4.527 0.002 0.000 0.348 221 F C 0.131 175.942 175.800 0.019 0.000 1.125 221 F CA -1.468 56.546 58.000 0.023 0.000 0.983 221 F CB 0.585 39.582 39.000 -0.004 0.000 1.198 221 F HN 0.767 nan 8.300 nan 0.000 0.436 222 E N 3.441 123.352 120.200 -0.481 0.000 2.694 222 E HA -0.209 4.142 4.350 0.002 0.000 0.272 222 E C 1.059 177.574 176.600 -0.141 0.000 1.040 222 E CA 0.650 56.814 56.400 -0.394 0.000 0.809 222 E CB -1.613 27.743 29.700 -0.573 0.000 1.389 222 E HN 1.325 nan 8.360 nan 0.000 0.413 223 G N -0.513 108.260 108.800 -0.044 0.000 2.241 223 G HA2 -0.257 3.704 3.960 0.002 0.000 0.244 223 G HA3 -0.257 3.704 3.960 0.002 0.000 0.244 223 G C -0.203 174.740 174.900 0.073 0.000 0.998 223 G CA 0.284 45.385 45.100 0.001 0.000 0.621 223 G HN 0.317 nan 8.290 nan 0.000 0.519 224 D N 1.994 122.390 120.400 -0.007 0.000 2.248 224 D HA 0.489 5.130 4.640 0.002 0.000 0.246 224 D C -2.565 173.413 176.300 -0.538 0.000 1.027 224 D CA -1.251 52.560 54.000 -0.314 0.000 0.853 224 D CB 2.376 43.054 40.800 -0.205 0.000 1.243 224 D HN 0.146 nan 8.370 nan 0.000 0.462 225 P HA 0.004 nan 4.420 nan 0.000 0.276 225 P C 0.674 177.711 177.300 -0.440 0.000 1.243 225 P CA -0.222 62.194 63.100 -1.141 0.000 0.768 225 P CB 1.220 32.230 31.700 -1.150 0.000 0.856 226 V N 0.186 119.941 119.914 -0.266 0.000 3.604 226 V HA 0.681 4.801 4.120 0.002 0.000 0.277 226 V C 0.398 176.455 176.094 -0.061 0.000 1.399 226 V CA 0.250 62.501 62.300 -0.081 0.000 1.034 226 V CB -0.091 31.718 31.823 -0.024 0.000 0.824 226 V HN 0.626 nan 8.190 nan 0.000 0.439 227 A N -0.230 122.538 122.820 -0.087 0.000 2.589 227 A HA 0.809 5.130 4.320 0.002 0.000 0.296 227 A C -1.315 176.249 177.584 -0.033 0.000 1.062 227 A CA -0.409 51.604 52.037 -0.041 0.000 0.686 227 A CB 2.174 21.161 19.000 -0.021 0.000 1.282 227 A HN 0.487 nan 8.150 nan 0.000 0.404 228 V N 2.810 122.721 119.914 -0.005 0.000 2.444 228 V HA 0.377 4.498 4.120 0.002 0.000 0.294 228 V C -0.180 175.930 176.094 0.026 0.000 1.022 228 V CA -0.737 61.572 62.300 0.015 0.000 0.850 228 V CB 1.218 33.055 31.823 0.023 0.000 0.992 228 V HN 0.958 nan 8.190 nan 0.000 0.426 229 N N 4.168 122.890 118.700 0.036 0.000 2.725 229 N HA -0.223 4.518 4.740 0.002 0.000 0.251 229 N C 1.241 176.767 175.510 0.026 0.000 1.031 229 N CA 1.510 54.583 53.050 0.038 0.000 0.720 229 N CB -1.081 37.433 38.487 0.046 0.000 0.930 229 N HN 1.535 nan 8.380 nan 0.000 0.543 230 G N -0.686 108.126 108.800 0.021 0.000 2.245 230 G HA2 -0.376 3.585 3.960 0.002 0.000 0.264 230 G HA3 -0.376 3.585 3.960 0.002 0.000 0.264 230 G C -0.141 174.763 174.900 0.007 0.000 0.985 230 G CA 0.731 45.838 45.100 0.013 0.000 0.625 230 G HN 0.689 nan 8.290 nan 0.000 0.536 231 E N 1.313 121.519 120.200 0.010 0.000 2.167 231 E HA 0.423 4.774 4.350 0.002 0.000 0.284 231 E C 0.469 177.070 176.600 0.001 0.000 1.016 231 E CA -0.968 55.436 56.400 0.007 0.000 0.817 231 E CB 0.365 30.073 29.700 0.014 0.000 1.080 231 E HN 0.209 nan 8.360 nan 0.000 0.397 232 R N 4.479 124.976 120.500 -0.005 0.000 2.401 232 R HA 0.273 4.614 4.340 0.002 0.000 0.299 232 R C -0.355 175.946 176.300 0.000 0.000 1.064 232 R CA 0.061 56.155 56.100 -0.010 0.000 1.000 232 R CB -0.118 30.171 30.300 -0.019 0.000 0.973 232 R HN 0.515 nan 8.270 nan 0.000 0.438 233 L N 1.099 122.326 121.223 0.006 0.000 2.401 233 L HA 0.314 4.655 4.340 0.002 0.000 0.266 233 L C 0.479 177.369 176.870 0.032 0.000 0.991 233 L CA -0.977 53.874 54.840 0.019 0.000 0.818 233 L CB 2.190 44.264 42.059 0.025 0.000 1.321 233 L HN 0.659 nan 8.230 nan 0.000 0.413 234 S N 0.990 116.706 115.700 0.027 0.000 2.584 234 S HA 0.231 4.701 4.470 0.002 0.000 0.270 234 S C -1.968 172.648 174.600 0.026 0.000 1.346 234 S CA -0.811 57.404 58.200 0.025 0.000 1.018 234 S CB 0.808 64.013 63.200 0.009 0.000 0.899 234 S HN 0.440 nan 8.310 nan 0.000 0.542 235 P HA -0.208 nan 4.420 nan 0.000 0.217 235 P C 1.658 178.876 177.300 -0.137 0.000 1.162 235 P CA 2.418 65.416 63.100 -0.170 0.000 0.901 235 P CB -0.276 31.074 31.700 -0.584 0.000 0.793 236 A N -0.607 122.147 122.820 -0.111 0.000 1.898 236 A HA -0.081 4.240 4.320 0.002 0.000 0.216 236 A C 2.315 179.904 177.584 0.008 0.000 1.181 236 A CA 2.063 54.075 52.037 -0.042 0.000 0.620 236 A CB -1.603 17.391 19.000 -0.010 0.000 0.819 236 A HN 0.201 nan 8.150 nan 0.000 0.442 237 A N -0.543 122.286 122.820 0.014 0.000 1.969 237 A HA -0.006 4.314 4.320 0.002 0.000 0.218 237 A C 2.186 179.794 177.584 0.040 0.000 1.169 237 A CA 1.444 53.498 52.037 0.028 0.000 0.635 237 A CB -0.517 18.497 19.000 0.023 0.000 0.810 237 A HN 0.585 nan 8.150 nan 0.000 0.445 238 L N -0.925 120.329 121.223 0.052 0.000 2.072 238 L HA -0.028 4.313 4.340 0.002 0.000 0.205 238 L C 2.401 179.318 176.870 0.078 0.000 1.079 238 L CA 1.047 55.927 54.840 0.067 0.000 0.752 238 L CB -0.154 41.962 42.059 0.095 0.000 0.906 238 L HN 0.447 nan 8.230 nan 0.000 0.436 239 L N -0.400 120.877 121.223 0.091 0.000 2.046 239 L HA -0.266 4.075 4.340 0.002 0.000 0.208 239 L C 2.639 179.557 176.870 0.079 0.000 1.077 239 L CA 1.607 56.503 54.840 0.093 0.000 0.747 239 L CB -0.235 41.867 42.059 0.072 0.000 0.896 239 L HN 0.445 nan 8.230 nan 0.000 0.432 240 Q N 0.443 120.283 119.800 0.066 0.000 2.030 240 Q HA -0.296 4.045 4.340 0.002 0.000 0.204 240 Q C 2.160 178.198 176.000 0.063 0.000 0.986 240 Q CA 2.173 58.014 55.803 0.063 0.000 0.843 240 Q CB -0.297 28.472 28.738 0.051 0.000 0.904 240 Q HN 0.232 nan 8.270 nan 0.000 0.420 241 R N -0.093 120.442 120.500 0.057 0.000 2.091 241 R HA -0.057 4.284 4.340 0.002 0.000 0.238 241 R C 2.116 178.456 176.300 0.066 0.000 1.136 241 R CA 1.800 57.933 56.100 0.056 0.000 0.959 241 R CB -0.774 29.555 30.300 0.049 0.000 0.856 241 R HN 0.472 nan 8.270 nan 0.000 0.437 242 L N 0.461 121.727 121.223 0.071 0.000 2.291 242 L HA -0.071 4.270 4.340 0.002 0.000 0.214 242 L C 1.597 178.521 176.870 0.089 0.000 1.120 242 L CA 0.731 55.619 54.840 0.080 0.000 0.799 242 L CB -0.478 41.628 42.059 0.079 0.000 0.925 242 L HN 0.237 nan 8.230 nan 0.000 0.446 243 N N 0.277 119.029 118.700 0.087 0.000 2.171 243 N HA -0.141 4.600 4.740 0.002 0.000 0.184 243 N C 1.711 177.271 175.510 0.084 0.000 1.021 243 N CA 1.049 54.154 53.050 0.092 0.000 0.854 243 N CB -0.008 38.535 38.487 0.094 0.000 0.994 243 N HN 0.393 nan 8.380 nan 0.000 0.426 244 E N 0.708 120.952 120.200 0.075 0.000 2.031 244 E HA -0.068 4.283 4.350 0.002 0.000 0.193 244 E C 2.030 178.677 176.600 0.079 0.000 0.994 244 E CA 0.816 57.256 56.400 0.066 0.000 0.800 244 E CB -0.086 29.648 29.700 0.057 0.000 0.752 244 E HN 0.298 nan 8.360 nan 0.000 0.447 245 I N 0.734 121.362 120.570 0.097 0.000 2.142 245 I HA -0.194 3.977 4.170 0.002 0.000 0.240 245 I C 2.567 178.803 176.117 0.198 0.000 1.078 245 I CA 1.312 62.696 61.300 0.141 0.000 1.343 245 I CB -0.616 37.456 38.000 0.121 0.000 1.046 245 I HN 0.188 nan 8.210 nan 0.000 0.405 246 G N 0.386 109.273 108.800 0.145 0.000 2.402 246 G HA2 -0.157 3.804 3.960 0.002 0.000 0.216 246 G HA3 -0.157 3.804 3.960 0.002 0.000 0.216 246 G C 1.727 176.702 174.900 0.126 0.000 1.162 246 G CA 0.768 45.954 45.100 0.143 0.000 0.777 246 G HN 0.498 nan 8.290 nan 0.000 0.539 247 G N 0.392 109.247 108.800 0.091 0.000 2.442 247 G HA2 -0.237 3.724 3.960 0.002 0.000 0.219 247 G HA3 -0.237 3.724 3.960 0.002 0.000 0.219 247 G C 1.778 176.684 174.900 0.010 0.000 1.141 247 G CA 1.004 46.136 45.100 0.053 0.000 0.763 247 G HN 0.477 nan 8.290 nan 0.000 0.554 248 R N -0.324 120.171 120.500 -0.007 0.000 2.127 248 R HA -0.110 4.231 4.340 0.002 0.000 0.238 248 R C 1.781 177.913 176.300 -0.280 0.000 1.134 248 R CA 1.446 57.461 56.100 -0.141 0.000 0.975 248 R CB -0.237 29.952 30.300 -0.186 0.000 0.865 248 R HN 0.522 nan 8.270 nan 0.000 0.447 249 H N -1.727 117.331 119.070 -0.021 0.000 2.551 249 H HA 0.259 4.816 4.556 0.002 0.000 0.271 249 H C 0.809 176.088 175.328 -0.083 0.000 0.984 249 H CA 0.595 56.614 56.048 -0.048 0.000 1.164 249 H CB 1.070 30.818 29.762 -0.023 0.000 1.437 249 H HN 0.473 nan 8.280 nan 0.000 0.550 250 G N 0.786 109.575 108.800 -0.018 0.000 2.176 250 G HA2 -0.287 3.674 3.960 0.002 0.000 0.252 250 G HA3 -0.287 3.674 3.960 0.002 0.000 0.252 250 G C 0.064 174.913 174.900 -0.084 0.000 1.024 250 G CA 0.347 45.394 45.100 -0.089 0.000 0.755 250 G HN 0.265 nan 8.290 nan 0.000 0.507 251 V N -0.283 119.624 119.914 -0.010 0.000 2.775 251 V HA 0.609 4.730 4.120 0.002 0.000 0.299 251 V C 1.697 177.794 176.094 0.004 0.000 1.062 251 V CA 1.412 63.711 62.300 -0.003 0.000 1.063 251 V CB 1.320 33.169 31.823 0.043 0.000 0.994 251 V HN 1.997 nan 8.190 nan 0.000 0.483 252 G N 3.926 112.734 108.800 0.012 0.000 2.165 252 G HA2 -0.201 3.760 3.960 0.002 0.000 0.226 252 G HA3 -0.201 3.760 3.960 0.002 0.000 0.226 252 G C 0.026 174.959 174.900 0.054 0.000 1.035 252 G CA -0.259 44.873 45.100 0.054 0.000 0.744 252 G HN 0.636 nan 8.290 nan 0.000 0.501 253 R N -0.539 119.945 120.500 -0.027 0.000 2.265 253 R HA 0.614 4.955 4.340 0.002 0.000 0.319 253 R C -0.310 176.017 176.300 0.046 0.000 1.006 253 R CA -0.569 55.510 56.100 -0.035 0.000 0.880 253 R CB 2.079 32.192 30.300 -0.312 0.000 1.077 253 R HN 0.094 nan 8.270 nan 0.000 0.454 254 V N 2.406 122.413 119.914 0.155 0.000 2.735 254 V HA 0.238 4.359 4.120 0.002 0.000 0.310 254 V C -0.767 175.402 176.094 0.124 0.000 1.061 254 V CA -0.673 61.705 62.300 0.130 0.000 0.913 254 V CB 2.197 34.175 31.823 0.257 0.000 1.005 254 V HN 0.695 nan 8.190 nan 0.000 0.428 255 D N 4.702 125.094 120.400 -0.014 0.000 2.421 255 D HA 0.529 5.170 4.640 0.002 0.000 0.254 255 D C -0.919 175.331 176.300 -0.084 0.000 1.238 255 D CA -0.113 53.866 54.000 -0.035 0.000 0.919 255 D CB 1.333 42.094 40.800 -0.064 0.000 1.152 255 D HN 0.594 nan 8.370 nan 0.000 0.552 256 I N -0.410 120.159 120.570 -0.002 0.000 2.969 256 I HA 0.625 4.796 4.170 0.002 0.000 0.307 256 I C -1.301 174.843 176.117 0.044 0.000 1.149 256 I CA -1.063 60.239 61.300 0.004 0.000 1.008 256 I CB 2.400 40.441 38.000 0.068 0.000 1.232 256 I HN -0.090 nan 8.210 nan 0.000 0.435 257 V N 3.972 123.911 119.914 0.043 0.000 2.328 257 V HA 0.326 4.447 4.120 0.002 0.000 0.278 257 V C 0.087 176.226 176.094 0.075 0.000 1.021 257 V CA -0.301 62.033 62.300 0.058 0.000 0.838 257 V CB 0.987 32.841 31.823 0.051 0.000 0.999 257 V HN 0.901 nan 8.190 nan 0.000 0.447 258 E N 4.674 124.937 120.200 0.105 0.000 2.227 258 E HA 0.431 4.782 4.350 0.002 0.000 0.268 258 E C -0.919 175.781 176.600 0.167 0.000 0.990 258 E CA -1.020 55.453 56.400 0.123 0.000 0.856 258 E CB 1.520 31.321 29.700 0.168 0.000 1.159 258 E HN 0.472 nan 8.360 nan 0.000 0.401 259 N N 1.945 120.757 118.700 0.185 0.000 2.419 259 N HA 0.187 4.928 4.740 0.002 0.000 0.264 259 N C -0.530 175.256 175.510 0.460 0.000 1.031 259 N CA -0.274 52.931 53.050 0.258 0.000 0.951 259 N CB 1.207 39.822 38.487 0.213 0.000 1.101 259 N HN 0.330 nan 8.380 nan 0.000 0.488 260 R N 0.903 121.657 120.500 0.424 0.000 2.560 260 R HA 0.184 4.525 4.340 0.002 0.000 0.270 260 R C 0.954 177.574 176.300 0.534 0.000 1.074 260 R CA -0.539 55.874 56.100 0.522 0.000 1.140 260 R CB 0.695 31.173 30.300 0.297 0.000 1.073 260 R HN 0.453 nan 8.270 nan 0.000 0.527 261 F N 1.219 121.352 119.950 0.305 0.000 2.187 261 F HA -0.067 4.461 4.527 0.002 0.000 0.295 261 F C 1.552 177.344 175.800 -0.014 0.000 1.091 261 F CA 1.074 59.094 58.000 0.033 0.000 1.308 261 F CB -0.059 38.893 39.000 -0.079 0.000 1.030 261 F HN 0.184 nan 8.300 nan 0.000 0.487 262 V N -0.266 119.670 119.914 0.037 0.000 2.300 262 V HA 0.099 4.219 4.120 0.002 0.000 0.233 262 V C 2.074 178.152 176.094 -0.027 0.000 1.052 262 V CA 1.305 63.550 62.300 -0.092 0.000 1.026 262 V CB -1.289 30.503 31.823 -0.051 0.000 0.661 262 V HN 0.341 nan 8.190 nan 0.000 0.470 263 G N -0.802 108.014 108.800 0.027 0.000 2.803 263 G HA2 0.194 4.155 3.960 0.002 0.000 0.177 263 G HA3 0.194 4.155 3.960 0.002 0.000 0.177 263 G C 0.508 175.448 174.900 0.068 0.000 1.629 263 G CA 0.042 45.163 45.100 0.036 0.000 1.077 263 G HN 0.099 nan 8.290 nan 0.000 0.556 264 M N -0.712 118.932 119.600 0.073 0.000 2.209 264 M HA 0.385 4.866 4.480 0.002 0.000 0.195 264 M C 0.487 176.858 176.300 0.117 0.000 1.518 264 M CA 0.565 55.917 55.300 0.087 0.000 1.747 264 M CB -0.853 31.785 32.600 0.063 0.000 1.021 264 M HN 0.187 nan 8.290 nan 0.000 0.829 265 K N 0.519 120.977 120.400 0.097 0.000 2.221 265 K HA 0.535 4.856 4.320 0.002 0.000 0.243 265 K C -0.762 175.893 176.600 0.091 0.000 0.968 265 K CA -0.488 55.863 56.287 0.106 0.000 0.846 265 K CB 1.876 34.427 32.500 0.085 0.000 1.141 265 K HN 0.570 nan 8.250 nan 0.000 0.434 266 S N 0.740 116.499 115.700 0.099 0.000 2.536 266 S HA 0.375 4.846 4.470 0.002 0.000 0.271 266 S C -1.030 173.606 174.600 0.060 0.000 1.134 266 S CA -1.110 57.133 58.200 0.072 0.000 0.897 266 S CB 1.858 65.103 63.200 0.076 0.000 1.094 266 S HN 0.501 nan 8.310 nan 0.000 0.473 267 R N 1.494 122.010 120.500 0.027 0.000 2.216 267 R HA 0.577 4.918 4.340 0.002 0.000 0.332 267 R C -0.016 176.255 176.300 -0.049 0.000 1.056 267 R CA 0.050 56.151 56.100 0.002 0.000 0.901 267 R CB 0.533 30.830 30.300 -0.006 0.000 1.039 267 R HN 1.000 nan 8.270 nan 0.000 0.456 268 G N 1.960 110.722 108.800 -0.063 0.000 2.524 268 G HA2 0.523 4.484 3.960 0.002 0.000 0.310 268 G HA3 0.523 4.484 3.960 0.002 0.000 0.310 268 G C -1.429 173.256 174.900 -0.359 0.000 1.279 268 G CA -0.385 44.554 45.100 -0.268 0.000 0.974 268 G HN 0.366 nan 8.290 nan 0.000 0.484 269 V N 1.629 121.205 119.914 -0.562 0.000 2.487 269 V HA 0.539 4.660 4.120 0.002 0.000 0.298 269 V C -1.239 174.607 176.094 -0.414 0.000 1.028 269 V CA -0.690 61.417 62.300 -0.322 0.000 0.860 269 V CB 0.920 32.571 31.823 -0.287 0.000 0.991 269 V HN 0.671 nan 8.190 nan 0.000 0.427 270 Y N 2.290 122.695 120.300 0.176 0.000 2.462 270 Y HA 0.610 5.161 4.550 0.002 0.000 0.346 270 Y C 0.232 176.306 175.900 0.289 0.000 0.976 270 Y CA -1.079 57.149 58.100 0.212 0.000 1.044 270 Y CB 1.964 40.596 38.460 0.287 0.000 1.230 270 Y HN 0.728 nan 8.280 nan 0.000 0.455 271 E N 0.265 120.729 120.200 0.440 0.000 2.185 271 E HA 0.559 4.910 4.350 0.002 0.000 0.261 271 E C -1.289 175.500 176.600 0.315 0.000 0.879 271 E CA -0.995 55.614 56.400 0.349 0.000 0.756 271 E CB 1.540 31.479 29.700 0.398 0.000 1.152 271 E HN 0.533 nan 8.360 nan 0.000 0.416 272 T N 5.051 119.759 114.554 0.256 0.000 3.504 272 T HA 0.198 4.549 4.350 0.002 0.000 0.286 272 T C -1.868 172.924 174.700 0.154 0.000 1.530 272 T CA -1.169 61.069 62.100 0.230 0.000 1.652 272 T CB 0.794 69.794 68.868 0.220 0.000 0.895 272 T HN 0.391 nan 8.240 nan 0.000 0.674 273 P HA -0.162 nan 4.420 nan 0.000 0.213 273 P C 1.861 179.228 177.300 0.111 0.000 1.170 273 P CA 1.449 64.614 63.100 0.109 0.000 0.902 273 P CB -0.085 31.676 31.700 0.101 0.000 0.789 274 G N -0.265 108.602 108.800 0.112 0.000 2.421 274 G HA2 -0.190 3.771 3.960 0.002 0.000 0.216 274 G HA3 -0.190 3.771 3.960 0.002 0.000 0.216 274 G C 1.978 176.942 174.900 0.107 0.000 1.171 274 G CA 1.054 46.218 45.100 0.106 0.000 0.775 274 G HN 0.426 nan 8.290 nan 0.000 0.543 275 G N 0.117 108.979 108.800 0.103 0.000 2.422 275 G HA2 -0.134 3.827 3.960 0.002 0.000 0.218 275 G HA3 -0.134 3.827 3.960 0.002 0.000 0.218 275 G C 1.833 176.793 174.900 0.100 0.000 1.146 275 G CA 1.730 46.883 45.100 0.090 0.000 0.769 275 G HN 0.389 nan 8.290 nan 0.000 0.547 276 T N 1.249 115.864 114.554 0.101 0.000 2.777 276 T HA -0.015 4.336 4.350 0.002 0.000 0.266 276 T C 2.376 177.182 174.700 0.176 0.000 1.040 276 T CA 0.837 63.001 62.100 0.106 0.000 1.141 276 T CB -0.115 68.822 68.868 0.115 0.000 0.868 276 T HN 0.249 nan 8.240 nan 0.000 0.444 277 I N 0.727 121.396 120.570 0.165 0.000 2.179 277 I HA -0.134 4.037 4.170 0.002 0.000 0.242 277 I C 2.288 178.510 176.117 0.175 0.000 1.088 277 I CA 1.229 62.636 61.300 0.177 0.000 1.357 277 I CB -0.388 37.689 38.000 0.130 0.000 1.051 277 I HN 0.193 nan 8.210 nan 0.000 0.409 278 L N -0.540 120.774 121.223 0.151 0.000 2.079 278 L HA -0.273 4.068 4.340 0.002 0.000 0.210 278 L C 2.662 179.600 176.870 0.114 0.000 1.081 278 L CA 1.458 56.401 54.840 0.172 0.000 0.752 278 L CB -0.704 41.429 42.059 0.124 0.000 0.896 278 L HN 0.278 nan 8.230 nan 0.000 0.433 279 Y N 0.268 120.529 120.300 -0.066 0.000 2.070 279 Y HA -0.314 4.237 4.550 0.002 0.000 0.280 279 Y C 2.880 178.628 175.900 -0.254 0.000 1.148 279 Y CA 1.906 59.880 58.100 -0.211 0.000 1.125 279 Y CB -0.255 37.991 38.460 -0.356 0.000 0.975 279 Y HN 0.196 nan 8.280 nan 0.000 0.492 280 H N -0.597 118.517 119.070 0.073 0.000 2.423 280 H HA -0.001 4.556 4.556 0.002 0.000 0.297 280 H C 2.321 177.583 175.328 -0.110 0.000 1.075 280 H CA 1.064 57.097 56.048 -0.024 0.000 1.342 280 H CB -0.687 29.118 29.762 0.071 0.000 1.395 280 H HN 0.523 nan 8.280 nan 0.000 0.530 281 A N 1.506 124.355 122.820 0.049 0.000 1.877 281 A HA -0.196 4.125 4.320 0.002 0.000 0.216 281 A C 2.528 179.920 177.584 -0.319 0.000 1.186 281 A CA 1.607 53.651 52.037 0.011 0.000 0.620 281 A CB -0.531 18.612 19.000 0.237 0.000 0.822 281 A HN 0.333 nan 8.150 nan 0.000 0.443 282 R N -0.328 119.871 120.500 -0.502 0.000 2.083 282 R HA -0.148 4.193 4.340 0.002 0.000 0.237 282 R C 2.327 178.263 176.300 -0.607 0.000 1.137 282 R CA 1.743 57.291 56.100 -0.920 0.000 0.951 282 R CB -0.298 29.638 30.300 -0.606 0.000 0.851 282 R HN 0.503 nan 8.270 nan 0.000 0.434 283 R N -0.102 120.117 120.500 -0.468 0.000 2.152 283 R HA -0.069 4.272 4.340 0.002 0.000 0.232 283 R C 2.273 178.431 176.300 -0.237 0.000 1.117 283 R CA 1.085 56.979 56.100 -0.344 0.000 0.981 283 R CB -0.277 29.828 30.300 -0.325 0.000 0.870 283 R HN 0.315 nan 8.270 nan 0.000 0.451 284 A N 0.815 123.508 122.820 -0.211 0.000 1.898 284 A HA -0.085 4.236 4.320 0.002 0.000 0.216 284 A C 2.345 179.824 177.584 -0.177 0.000 1.181 284 A CA 1.183 53.133 52.037 -0.146 0.000 0.620 284 A CB -0.370 18.576 19.000 -0.090 0.000 0.819 284 A HN 0.097 nan 8.150 nan 0.000 0.442 285 V N 0.294 120.051 119.914 -0.262 0.000 2.453 285 V HA -0.223 3.898 4.120 0.002 0.000 0.247 285 V C 2.292 178.254 176.094 -0.221 0.000 1.048 285 V CA 2.077 64.230 62.300 -0.245 0.000 1.049 285 V CB -0.850 30.756 31.823 -0.362 0.000 0.672 285 V HN 0.633 nan 8.190 nan 0.000 0.457 286 E N 0.926 120.969 120.200 -0.262 0.000 2.204 286 E HA -0.170 4.181 4.350 0.002 0.000 0.194 286 E C 2.286 178.804 176.600 -0.137 0.000 0.989 286 E CA 1.431 57.710 56.400 -0.201 0.000 0.824 286 E CB -0.246 29.324 29.700 -0.216 0.000 0.756 286 E HN 0.756 nan 8.360 nan 0.000 0.477 287 S N 0.594 116.217 115.700 -0.130 0.000 2.442 287 S HA -0.092 4.379 4.470 0.002 0.000 0.236 287 S C 1.853 176.408 174.600 -0.075 0.000 1.007 287 S CA 0.764 58.910 58.200 -0.091 0.000 0.965 287 S CB -0.146 62.998 63.200 -0.093 0.000 0.773 287 S HN 0.200 nan 8.310 nan 0.000 0.504 288 L N 0.882 122.055 121.223 -0.082 0.000 2.575 288 L HA 0.154 4.495 4.340 0.002 0.000 0.228 288 L C 2.628 179.477 176.870 -0.036 0.000 1.075 288 L CA 1.006 55.819 54.840 -0.044 0.000 0.867 288 L CB -0.285 41.744 42.059 -0.050 0.000 1.097 288 L HN 0.515 nan 8.230 nan 0.000 0.485 289 T N -2.725 111.787 114.554 -0.070 0.000 3.040 289 T HA 0.238 4.589 4.350 0.002 0.000 0.252 289 T C 0.794 175.444 174.700 -0.082 0.000 1.064 289 T CA -0.048 62.007 62.100 -0.076 0.000 1.110 289 T CB 0.056 68.864 68.868 -0.100 0.000 0.921 289 T HN -0.053 nan 8.240 nan 0.000 0.480 290 L N 2.506 123.677 121.223 -0.088 0.000 2.357 290 L HA 0.421 4.762 4.340 0.002 0.000 0.273 290 L C 0.312 177.139 176.870 -0.072 0.000 1.080 290 L CA -0.959 53.830 54.840 -0.085 0.000 0.803 290 L CB 1.052 43.056 42.059 -0.091 0.000 1.174 290 L HN 0.320 nan 8.230 nan 0.000 0.443 291 D N 2.432 122.789 120.400 -0.071 0.000 2.372 291 D HA -0.003 4.638 4.640 0.002 0.000 0.243 291 D C 0.972 177.201 176.300 -0.118 0.000 1.121 291 D CA -0.241 53.713 54.000 -0.076 0.000 0.898 291 D CB 1.303 42.067 40.800 -0.060 0.000 1.202 291 D HN 0.508 nan 8.370 nan 0.000 0.428 292 R N 2.103 122.508 120.500 -0.159 0.000 2.097 292 R HA -0.183 4.158 4.340 0.002 0.000 0.236 292 R C 1.578 177.583 176.300 -0.491 0.000 1.135 292 R CA 1.537 57.443 56.100 -0.324 0.000 0.934 292 R CB -0.002 30.134 30.300 -0.274 0.000 0.846 292 R HN 0.531 nan 8.270 nan 0.000 0.431 293 E N 0.099 120.134 120.200 -0.275 0.000 2.110 293 E HA -0.133 4.218 4.350 0.002 0.000 0.193 293 E C 2.120 178.682 176.600 -0.064 0.000 0.988 293 E CA 1.066 57.365 56.400 -0.168 0.000 0.804 293 E CB -0.238 29.423 29.700 -0.064 0.000 0.745 293 E HN 0.249 nan 8.360 nan 0.000 0.458 294 V N 1.574 121.462 119.914 -0.044 0.000 2.358 294 V HA -0.231 3.890 4.120 0.002 0.000 0.246 294 V C 2.462 178.592 176.094 0.060 0.000 1.047 294 V CA 1.438 63.758 62.300 0.034 0.000 1.035 294 V CB -0.527 31.299 31.823 0.005 0.000 0.658 294 V HN 0.168 nan 8.190 nan 0.000 0.452 295 L N 0.081 121.301 121.223 -0.005 0.000 2.012 295 L HA -0.221 4.120 4.340 0.002 0.000 0.210 295 L C 2.392 179.373 176.870 0.185 0.000 1.073 295 L CA 2.176 57.051 54.840 0.057 0.000 0.748 295 L CB -0.966 41.109 42.059 0.026 0.000 0.891 295 L HN 0.463 nan 8.230 nan 0.000 0.431 296 H N -1.754 117.340 119.070 0.040 0.000 2.352 296 H HA -0.206 4.351 4.556 0.002 0.000 0.299 296 H C 2.160 177.519 175.328 0.052 0.000 1.097 296 H CA 1.103 57.174 56.048 0.038 0.000 1.311 296 H CB 0.131 29.909 29.762 0.026 0.000 1.377 296 H HN 0.418 nan 8.280 nan 0.000 0.504 297 Q N 1.177 121.093 119.800 0.193 0.000 2.050 297 Q HA -0.144 4.197 4.340 0.002 0.000 0.202 297 Q C 2.390 178.484 176.000 0.157 0.000 0.980 297 Q CA 1.170 57.046 55.803 0.122 0.000 0.840 297 Q CB -0.098 28.700 28.738 0.100 0.000 0.898 297 Q HN 0.113 nan 8.270 nan 0.000 0.424 298 R N 0.431 121.099 120.500 0.281 0.000 2.083 298 R HA -0.148 4.193 4.340 0.002 0.000 0.237 298 R C 1.190 177.678 176.300 0.314 0.000 1.137 298 R CA 2.000 58.345 56.100 0.410 0.000 0.951 298 R CB -0.735 29.763 30.300 0.330 0.000 0.851 298 R HN 0.383 nan 8.270 nan 0.000 0.434 299 D N 0.014 120.529 120.400 0.191 0.000 2.219 299 D HA -0.105 4.536 4.640 0.002 0.000 0.205 299 D C 1.827 178.191 176.300 0.107 0.000 0.970 299 D CA 0.939 55.015 54.000 0.126 0.000 0.851 299 D CB -0.075 40.773 40.800 0.080 0.000 0.943 299 D HN 0.308 nan 8.370 nan 0.000 0.488 300 M N -0.517 119.142 119.600 0.100 0.000 2.492 300 M HA 0.035 4.516 4.480 0.002 0.000 0.262 300 M C 1.593 177.940 176.300 0.078 0.000 1.090 300 M CA 0.600 55.936 55.300 0.061 0.000 1.110 300 M CB 0.306 32.924 32.600 0.030 0.000 1.407 300 M HN -0.010 nan 8.290 nan 0.000 0.470 301 L N -1.755 119.551 121.223 0.138 0.000 2.463 301 L HA 0.068 4.409 4.340 0.002 0.000 0.219 301 L C 2.374 179.472 176.870 0.380 0.000 1.088 301 L CA 0.036 54.988 54.840 0.186 0.000 0.849 301 L CB -0.254 41.833 42.059 0.047 0.000 1.012 301 L HN 0.120 nan 8.230 nan 0.000 0.468 302 S N 0.904 116.813 115.700 0.347 0.000 2.372 302 S HA -0.137 4.334 4.470 0.002 0.000 0.227 302 S C -0.541 174.163 174.600 0.173 0.000 1.044 302 S CA 1.818 60.125 58.200 0.179 0.000 1.050 302 S CB -0.959 62.262 63.200 0.034 0.000 0.901 302 S HN 0.282 nan 8.310 nan 0.000 0.447 303 P HA -0.088 nan 4.420 nan 0.000 0.217 303 P C 1.353 178.726 177.300 0.122 0.000 1.150 303 P CA 1.126 64.281 63.100 0.091 0.000 0.832 303 P CB 0.051 31.774 31.700 0.038 0.000 0.787 304 K N -0.779 119.709 120.400 0.147 0.000 2.057 304 K HA -0.194 4.127 4.320 0.002 0.000 0.207 304 K C 2.166 178.868 176.600 0.169 0.000 1.049 304 K CA 1.500 57.864 56.287 0.129 0.000 0.931 304 K CB -1.491 31.081 32.500 0.119 0.000 0.714 304 K HN 0.071 nan 8.250 nan 0.000 0.440 305 Y N 0.247 120.630 120.300 0.138 0.000 2.181 305 Y HA -0.180 4.371 4.550 0.001 0.000 0.288 305 Y C 1.938 177.882 175.900 0.074 0.000 1.146 305 Y CA 1.973 60.162 58.100 0.148 0.000 1.164 305 Y CB -0.505 38.087 38.460 0.220 0.000 0.982 305 Y HN 0.142 nan 8.280 nan 0.000 0.515 306 A N 0.742 123.720 122.820 0.264 0.000 1.908 306 A HA -0.281 4.040 4.320 0.002 0.000 0.218 306 A C 2.157 179.763 177.584 0.037 0.000 1.181 306 A CA 2.069 54.204 52.037 0.163 0.000 0.627 306 A CB -0.983 18.128 19.000 0.186 0.000 0.818 306 A HN 0.757 nan 8.150 nan 0.000 0.445 307 E N -0.062 120.142 120.200 0.006 0.000 2.152 307 E HA -0.108 4.243 4.350 0.002 0.000 0.192 307 E C 1.887 178.209 176.600 -0.464 0.000 0.983 307 E CA 0.933 57.160 56.400 -0.288 0.000 0.818 307 E CB -0.420 29.134 29.700 -0.243 0.000 0.758 307 E HN 0.579 nan 8.360 nan 0.000 0.467 308 L N 0.994 122.101 121.223 -0.192 0.000 2.017 308 L HA -0.159 4.182 4.340 0.002 0.000 0.208 308 L C 2.633 179.493 176.870 -0.017 0.000 1.073 308 L CA 0.987 55.791 54.840 -0.059 0.000 0.745 308 L CB -0.349 41.654 42.059 -0.093 0.000 0.894 308 L HN 0.115 nan 8.230 nan 0.000 0.432 309 V N -1.069 118.773 119.914 -0.120 0.000 2.343 309 V HA -0.336 3.785 4.120 0.002 0.000 0.247 309 V C 2.207 178.246 176.094 -0.090 0.000 1.051 309 V CA 1.836 64.109 62.300 -0.045 0.000 1.036 309 V CB -0.708 31.081 31.823 -0.057 0.000 0.654 309 V HN 0.380 nan 8.190 nan 0.000 0.451 310 Y N 0.098 120.199 120.300 -0.331 0.000 2.128 310 Y HA -0.272 4.279 4.550 0.002 0.000 0.284 310 Y C 2.414 178.178 175.900 -0.226 0.000 1.154 310 Y CA 1.791 59.637 58.100 -0.423 0.000 1.149 310 Y CB -0.387 37.480 38.460 -0.988 0.000 0.976 310 Y HN 0.299 nan 8.280 nan 0.000 0.505 311 Y N -0.274 119.865 120.300 -0.269 0.000 2.421 311 Y HA 0.131 4.682 4.550 0.002 0.000 0.292 311 Y C 2.248 177.867 175.900 -0.468 0.000 1.136 311 Y CA 0.615 58.383 58.100 -0.555 0.000 1.255 311 Y CB -0.751 37.186 38.460 -0.872 0.000 0.991 311 Y HN 0.300 nan 8.280 nan 0.000 0.552 312 G N -1.633 107.065 108.800 -0.170 0.000 2.154 312 G HA2 -0.241 3.720 3.960 0.002 0.000 0.186 312 G HA3 -0.241 3.720 3.960 0.002 0.000 0.186 312 G C 0.019 174.777 174.900 -0.236 0.000 1.000 312 G CA -0.417 44.544 45.100 -0.232 0.000 0.664 312 G HN 0.223 nan 8.290 nan 0.000 0.513 313 F N 1.096 121.077 119.950 0.051 0.000 2.752 313 F HA 0.369 4.896 4.527 0.001 0.000 0.332 313 F C 1.607 177.444 175.800 0.062 0.000 1.188 313 F CA -0.666 57.378 58.000 0.073 0.000 1.296 313 F CB -0.098 38.923 39.000 0.035 0.000 1.526 313 F HN 0.386 nan 8.300 nan 0.000 0.576 314 W N 0.018 121.319 121.300 0.002 0.000 2.452 314 W HA -0.130 4.531 4.660 0.001 0.000 0.313 314 W C 0.226 176.662 176.519 -0.139 0.000 1.176 314 W CA 1.157 58.426 57.345 -0.126 0.000 1.350 314 W CB -0.319 29.029 29.460 -0.186 0.000 1.148 314 W HN 0.148 nan 8.180 nan 0.000 0.498 315 Y N 1.264 121.650 120.300 0.143 0.000 2.930 315 Y HA 0.412 4.963 4.550 0.001 0.000 0.386 315 Y C 0.456 176.393 175.900 0.062 0.000 1.185 315 Y CA -0.227 57.895 58.100 0.038 0.000 1.922 315 Y CB -0.711 37.838 38.460 0.149 0.000 2.006 315 Y HN -0.129 nan 8.280 nan 0.000 0.431 316 A N 1.205 124.096 122.820 0.119 0.000 2.386 316 A HA 0.495 4.816 4.320 0.002 0.000 0.311 316 A C -1.785 175.826 177.584 0.046 0.000 1.068 316 A CA -1.848 50.281 52.037 0.154 0.000 0.743 316 A CB 1.454 20.619 19.000 0.276 0.000 1.258 316 A HN 0.160 nan 8.150 nan 0.000 0.429 317 P HA -0.218 nan 4.420 nan 0.000 0.217 317 P C 0.553 177.845 177.300 -0.013 0.000 1.148 317 P CA 1.675 64.782 63.100 0.012 0.000 0.828 317 P CB 0.283 31.997 31.700 0.022 0.000 0.783 318 E N 0.155 120.346 120.200 -0.016 0.000 2.051 318 E HA -0.151 4.200 4.350 0.002 0.000 0.192 318 E C 2.401 178.987 176.600 -0.023 0.000 0.991 318 E CA 0.861 57.243 56.400 -0.029 0.000 0.799 318 E CB -0.896 28.772 29.700 -0.054 0.000 0.748 318 E HN 0.157 nan 8.360 nan 0.000 0.449 319 R N 1.131 121.598 120.500 -0.056 0.000 2.081 319 R HA -0.157 4.184 4.340 0.002 0.000 0.235 319 R C 1.800 178.054 176.300 -0.077 0.000 1.131 319 R CA 1.606 57.643 56.100 -0.105 0.000 0.960 319 R CB -0.080 30.052 30.300 -0.280 0.000 0.856 319 R HN 0.269 nan 8.270 nan 0.000 0.436 320 E N -0.230 119.895 120.200 -0.124 0.000 2.150 320 E HA -0.130 4.221 4.350 0.002 0.000 0.193 320 E C 1.897 178.482 176.600 -0.024 0.000 0.985 320 E CA 1.143 57.483 56.400 -0.100 0.000 0.814 320 E CB -0.054 29.587 29.700 -0.098 0.000 0.752 320 E HN 0.435 nan 8.360 nan 0.000 0.466 321 A N 0.951 123.762 122.820 -0.015 0.000 1.898 321 A HA -0.136 4.185 4.320 0.002 0.000 0.216 321 A C 2.147 179.728 177.584 -0.005 0.000 1.181 321 A CA 0.930 52.959 52.037 -0.013 0.000 0.620 321 A CB -0.550 18.435 19.000 -0.026 0.000 0.819 321 A HN 0.137 nan 8.150 nan 0.000 0.442 322 L N -1.096 120.141 121.223 0.024 0.000 2.083 322 L HA -0.219 4.122 4.340 0.002 0.000 0.209 322 L C 2.834 179.743 176.870 0.065 0.000 1.083 322 L CA 1.665 56.503 54.840 -0.003 0.000 0.752 322 L CB -0.475 41.706 42.059 0.203 0.000 0.899 322 L HN 0.455 nan 8.230 nan 0.000 0.433 323 Q N 0.270 120.204 119.800 0.223 0.000 2.181 323 Q HA -0.179 4.162 4.340 0.002 0.000 0.205 323 Q C 2.153 178.224 176.000 0.118 0.000 0.980 323 Q CA 1.838 57.789 55.803 0.247 0.000 0.862 323 Q CB -0.166 28.648 28.738 0.126 0.000 0.905 323 Q HN 0.459 nan 8.270 nan 0.000 0.429 324 A N -0.819 122.035 122.820 0.056 0.000 1.933 324 A HA -0.185 4.136 4.320 0.002 0.000 0.218 324 A C 1.931 179.534 177.584 0.032 0.000 1.175 324 A CA 1.447 53.506 52.037 0.036 0.000 0.628 324 A CB -0.934 18.076 19.000 0.016 0.000 0.814 324 A HN 0.618 nan 8.150 nan 0.000 0.444 325 Y N -0.563 119.651 120.300 -0.143 0.000 2.133 325 Y HA -0.151 4.400 4.550 0.002 0.000 0.287 325 Y C 1.961 177.776 175.900 -0.141 0.000 1.134 325 Y CA 1.706 59.675 58.100 -0.218 0.000 1.133 325 Y CB -0.572 37.632 38.460 -0.427 0.000 0.987 325 Y HN 0.287 nan 8.280 nan 0.000 0.502 326 F N 0.524 120.428 119.950 -0.076 0.000 2.161 326 F HA -0.247 4.281 4.527 0.001 0.000 0.300 326 F C 2.115 177.799 175.800 -0.193 0.000 1.089 326 F CA 1.262 59.146 58.000 -0.193 0.000 1.282 326 F CB -0.285 38.610 39.000 -0.175 0.000 1.010 326 F HN 0.084 nan 8.300 nan 0.000 0.485 327 D N -1.248 119.190 120.400 0.064 0.000 2.178 327 D HA -0.180 4.461 4.640 0.002 0.000 0.202 327 D C 1.844 178.114 176.300 -0.050 0.000 0.974 327 D CA 1.252 55.258 54.000 0.009 0.000 0.841 327 D CB -0.534 40.285 40.800 0.032 0.000 0.953 327 D HN 0.357 nan 8.370 nan 0.000 0.478 328 H N 0.367 119.346 119.070 -0.153 0.000 2.321 328 H HA -0.066 4.491 4.556 0.002 0.000 0.300 328 H C 1.914 177.114 175.328 -0.213 0.000 1.087 328 H CA 1.647 57.589 56.048 -0.176 0.000 1.319 328 H CB -0.160 29.480 29.762 -0.203 0.000 1.379 328 H HN -0.103 nan 8.280 nan 0.000 0.501 329 V N 0.823 120.590 119.914 -0.246 0.000 2.261 329 V HA -0.243 3.878 4.120 0.002 0.000 0.246 329 V C 2.758 178.721 176.094 -0.219 0.000 1.047 329 V CA 1.720 63.864 62.300 -0.261 0.000 1.015 329 V CB -1.308 30.342 31.823 -0.289 0.000 0.642 329 V HN 0.706 nan 8.190 nan 0.000 0.446 330 A N -0.227 122.494 122.820 -0.166 0.000 2.024 330 A HA -0.282 4.039 4.320 0.002 0.000 0.220 330 A C 2.355 179.836 177.584 -0.171 0.000 1.164 330 A CA 1.991 53.941 52.037 -0.146 0.000 0.643 330 A CB -0.702 18.239 19.000 -0.099 0.000 0.806 330 A HN 0.496 nan 8.150 nan 0.000 0.451 331 R N -0.176 120.200 120.500 -0.207 0.000 2.159 331 R HA -0.103 4.238 4.340 0.002 0.000 0.237 331 R C 1.650 177.797 176.300 -0.255 0.000 1.131 331 R CA 1.590 57.548 56.100 -0.236 0.000 0.982 331 R CB -0.181 29.962 30.300 -0.260 0.000 0.868 331 R HN 0.492 nan 8.270 nan 0.000 0.453 332 S N -0.395 115.165 115.700 -0.233 0.000 2.528 332 S HA 0.060 4.531 4.470 0.002 0.000 0.219 332 S C 0.306 174.802 174.600 -0.174 0.000 0.985 332 S CA 0.062 58.143 58.200 -0.198 0.000 0.914 332 S CB 0.700 63.794 63.200 -0.177 0.000 0.776 332 S HN 0.020 nan 8.310 nan 0.000 0.526 333 V N 3.706 123.515 119.914 -0.176 0.000 2.242 333 V HA 0.172 4.293 4.120 0.002 0.000 0.242 333 V C 0.007 176.039 176.094 -0.103 0.000 1.240 333 V CA 0.246 62.449 62.300 -0.163 0.000 1.211 333 V CB -0.756 30.947 31.823 -0.200 0.000 1.338 333 V HN 0.194 nan 8.190 nan 0.000 0.499 334 T N 3.014 117.516 114.554 -0.088 0.000 2.840 334 T HA 0.798 5.149 4.350 0.002 0.000 0.287 334 T C 0.386 175.100 174.700 0.022 0.000 0.991 334 T CA 0.037 62.127 62.100 -0.018 0.000 0.964 334 T CB 1.743 70.569 68.868 -0.070 0.000 0.954 334 T HN 0.927 nan 8.240 nan 0.000 0.438 335 G N 1.293 110.147 108.800 0.091 0.000 2.345 335 G HA2 0.429 4.390 3.960 0.002 0.000 0.285 335 G HA3 0.429 4.390 3.960 0.002 0.000 0.285 335 G C -2.115 172.855 174.900 0.117 0.000 1.297 335 G CA -0.602 44.540 45.100 0.070 0.000 0.875 335 G HN 0.710 nan 8.290 nan 0.000 0.506 336 V N 0.140 120.101 119.914 0.079 0.000 2.735 336 V HA 0.832 4.953 4.120 0.002 0.000 0.310 336 V C 0.398 176.533 176.094 0.067 0.000 1.061 336 V CA -0.112 62.248 62.300 0.101 0.000 0.913 336 V CB 1.448 33.315 31.823 0.074 0.000 1.005 336 V HN 1.819 nan 8.190 nan 0.000 0.428 337 A N 4.140 127.020 122.820 0.101 0.000 2.330 337 A HA 0.861 5.182 4.320 0.002 0.000 0.327 337 A C -0.358 177.277 177.584 0.084 0.000 1.155 337 A CA -0.731 51.345 52.037 0.065 0.000 0.803 337 A CB 1.071 20.108 19.000 0.062 0.000 1.208 337 A HN 0.828 nan 8.150 nan 0.000 0.477 338 R N 2.424 122.966 120.500 0.070 0.000 2.360 338 R HA 0.629 4.970 4.340 0.002 0.000 0.318 338 R C -1.760 174.609 176.300 0.115 0.000 0.950 338 R CA -0.398 55.761 56.100 0.099 0.000 0.837 338 R CB 0.510 30.862 30.300 0.088 0.000 1.165 338 R HN 0.646 nan 8.270 nan 0.000 0.458 339 L N 2.822 124.118 121.223 0.122 0.000 2.319 339 L HA 0.559 4.900 4.340 0.002 0.000 0.267 339 L C -0.424 176.472 176.870 0.044 0.000 1.011 339 L CA -0.711 54.184 54.840 0.091 0.000 0.818 339 L CB 1.821 43.925 42.059 0.075 0.000 1.316 339 L HN 0.443 nan 8.230 nan 0.000 0.432 340 K N 1.993 122.381 120.400 -0.019 0.000 2.358 340 K HA 0.651 4.972 4.320 0.002 0.000 0.260 340 K C -1.557 174.989 176.600 -0.090 0.000 0.956 340 K CA -0.466 55.679 56.287 -0.237 0.000 0.834 340 K CB 0.954 33.264 32.500 -0.317 0.000 1.102 340 K HN 0.521 nan 8.250 nan 0.000 0.431 341 L N 4.668 125.753 121.223 -0.229 0.000 2.295 341 L HA 0.462 4.803 4.340 0.002 0.000 0.285 341 L C -0.987 175.794 176.870 -0.148 0.000 1.035 341 L CA -1.046 53.656 54.840 -0.230 0.000 0.806 341 L CB 0.841 42.601 42.059 -0.498 0.000 1.214 341 L HN 0.600 nan 8.230 nan 0.000 0.426 342 Y N 3.179 123.442 120.300 -0.061 0.000 2.287 342 Y HA 0.191 4.742 4.550 0.002 0.000 0.321 342 Y C -0.589 175.378 175.900 0.113 0.000 1.173 342 Y CA -1.519 56.614 58.100 0.055 0.000 1.124 342 Y CB 1.004 39.491 38.460 0.046 0.000 1.201 342 Y HN 0.559 nan 8.280 nan 0.000 0.421 343 K N 4.938 125.121 120.400 -0.361 0.000 4.430 343 K HA -0.217 4.104 4.320 0.002 0.000 0.283 343 K C 1.047 177.544 176.600 -0.173 0.000 0.845 343 K CA 1.353 57.426 56.287 -0.357 0.000 0.819 343 K CB -1.330 30.774 32.500 -0.659 0.000 1.735 343 K HN 1.400 nan 8.250 nan 0.000 0.429 344 G N -0.329 108.415 108.800 -0.095 0.000 2.320 344 G HA2 -0.344 3.617 3.960 0.002 0.000 0.242 344 G HA3 -0.344 3.617 3.960 0.002 0.000 0.242 344 G C 0.139 174.987 174.900 -0.087 0.000 1.033 344 G CA 0.371 45.414 45.100 -0.096 0.000 0.620 344 G HN 0.500 nan 8.290 nan 0.000 0.517 345 N N -0.305 118.347 118.700 -0.081 0.000 2.472 345 N HA 0.660 5.401 4.740 0.002 0.000 0.289 345 N C -0.500 174.871 175.510 -0.231 0.000 1.156 345 N CA -0.214 52.709 53.050 -0.212 0.000 0.940 345 N CB 1.873 40.145 38.487 -0.358 0.000 1.200 345 N HN 0.221 nan 8.380 nan 0.000 0.511 346 V N 2.824 122.498 119.914 -0.400 0.000 2.444 346 V HA 0.411 4.532 4.120 0.002 0.000 0.294 346 V C -1.302 174.511 176.094 -0.469 0.000 1.022 346 V CA -0.596 61.542 62.300 -0.270 0.000 0.850 346 V CB 0.654 32.408 31.823 -0.115 0.000 0.992 346 V HN 0.498 nan 8.190 nan 0.000 0.426 347 Y N 2.811 123.043 120.300 -0.113 0.000 2.350 347 Y HA 0.545 5.096 4.550 0.002 0.000 0.338 347 Y C 0.118 175.972 175.900 -0.077 0.000 0.961 347 Y CA -1.012 57.022 58.100 -0.111 0.000 1.100 347 Y CB 1.948 40.356 38.460 -0.086 0.000 1.179 347 Y HN 0.356 nan 8.280 nan 0.000 0.454 348 V N 4.736 124.687 119.914 0.060 0.000 2.470 348 V HA 0.065 4.186 4.120 0.002 0.000 0.276 348 V C 0.711 176.848 176.094 0.072 0.000 1.040 348 V CA 0.108 62.439 62.300 0.053 0.000 1.008 348 V CB 0.779 32.614 31.823 0.020 0.000 0.990 348 V HN 0.828 nan 8.190 nan 0.000 0.477 349 V N 2.007 121.970 119.914 0.081 0.000 3.556 349 V HA 0.767 4.888 4.120 0.002 0.000 0.287 349 V C 0.588 176.711 176.094 0.049 0.000 1.422 349 V CA 0.616 62.965 62.300 0.080 0.000 1.038 349 V CB 0.207 32.123 31.823 0.154 0.000 0.850 349 V HN 0.933 nan 8.190 nan 0.000 0.437 350 G N 0.925 109.745 108.800 0.034 0.000 2.579 350 G HA2 0.669 4.630 3.960 0.002 0.000 0.292 350 G HA3 0.669 4.630 3.960 0.002 0.000 0.292 350 G C -1.698 173.196 174.900 -0.009 0.000 1.484 350 G CA -0.593 44.508 45.100 0.002 0.000 0.813 350 G HN 0.602 nan 8.290 nan 0.000 0.515 351 R N 0.010 120.488 120.500 -0.036 0.000 2.634 351 R HA 0.686 5.027 4.340 0.002 0.000 0.263 351 R C -1.335 174.939 176.300 -0.044 0.000 1.060 351 R CA -0.973 55.103 56.100 -0.040 0.000 0.898 351 R CB 1.133 31.391 30.300 -0.070 0.000 1.253 351 R HN 1.022 nan 8.270 nan 0.000 0.461 352 K N 0.600 120.987 120.400 -0.022 0.000 2.533 352 K HA 0.914 5.235 4.320 0.002 0.000 0.272 352 K C -1.573 175.026 176.600 -0.001 0.000 0.985 352 K CA -0.926 55.355 56.287 -0.009 0.000 0.876 352 K CB 2.619 35.123 32.500 0.006 0.000 1.452 352 K HN 0.848 nan 8.250 nan 0.000 0.439 353 A N 1.068 123.893 122.820 0.008 0.000 2.577 353 A HA 0.479 4.800 4.320 0.002 0.000 0.297 353 A C -2.614 174.981 177.584 0.018 0.000 1.060 353 A CA -1.104 50.939 52.037 0.010 0.000 0.697 353 A CB 1.409 20.402 19.000 -0.011 0.000 1.281 353 A HN 0.577 nan 8.150 nan 0.000 0.402 354 P HA -0.066 nan 4.420 nan 0.000 0.217 354 P C 0.387 177.695 177.300 0.013 0.000 1.150 354 P CA 1.383 64.497 63.100 0.023 0.000 0.832 354 P CB 0.216 31.937 31.700 0.034 0.000 0.787 355 K N -0.521 119.880 120.400 0.002 0.000 2.981 355 K HA 0.236 4.557 4.320 0.002 0.000 0.213 355 K C 0.156 176.753 176.600 -0.005 0.000 1.154 355 K CA -0.184 56.099 56.287 -0.007 0.000 1.111 355 K CB 0.441 32.927 32.500 -0.023 0.000 0.975 355 K HN -0.046 nan 8.250 nan 0.000 0.462 356 S N 0.890 116.597 115.700 0.012 0.000 2.558 356 S HA 0.074 4.545 4.470 0.002 0.000 0.288 356 S C 0.974 175.598 174.600 0.040 0.000 1.318 356 S CA -0.297 57.922 58.200 0.031 0.000 1.056 356 S CB 0.373 63.612 63.200 0.066 0.000 0.853 356 S HN 0.401 nan 8.310 nan 0.000 0.505 357 L N 4.141 125.392 121.223 0.047 0.000 2.628 357 L HA 0.254 4.595 4.340 0.002 0.000 0.229 357 L C -0.053 176.862 176.870 0.074 0.000 1.137 357 L CA -0.137 54.725 54.840 0.035 0.000 0.909 357 L CB -0.211 41.855 42.059 0.013 0.000 1.137 357 L HN 0.689 nan 8.230 nan 0.000 0.470 358 Y N 1.709 121.994 120.300 -0.024 0.000 2.383 358 Y HA 0.319 4.870 4.550 0.001 0.000 0.344 358 Y C 0.191 176.083 175.900 -0.014 0.000 0.986 358 Y CA -0.533 57.556 58.100 -0.018 0.000 1.175 358 Y CB 0.371 38.820 38.460 -0.019 0.000 1.152 358 Y HN -0.057 nan 8.280 nan 0.000 0.511 359 R N 5.972 126.165 120.500 -0.511 0.000 2.443 359 R HA 0.046 4.387 4.340 0.002 0.000 0.287 359 R C 0.711 176.647 176.300 -0.605 0.000 1.425 359 R CA -0.427 55.430 56.100 -0.406 0.000 1.300 359 R CB 1.058 31.238 30.300 -0.201 0.000 1.129 359 R HN 0.912 nan 8.270 nan 0.000 0.577 360 Q N 0.074 119.388 119.800 -0.810 0.000 2.596 360 Q HA -0.191 4.150 4.340 0.002 0.000 0.220 360 Q C -0.367 175.484 176.000 -0.248 0.000 0.983 360 Q CA 1.361 56.841 55.803 -0.539 0.000 0.912 360 Q CB -0.304 28.340 28.738 -0.156 0.000 0.951 360 Q HN 0.384 nan 8.270 nan 0.000 0.533 371 Y N 0.032 120.303 120.300 -0.047 0.000 2.687 371 Y HA 0.600 5.151 4.550 0.002 0.000 0.338 371 Y C -1.660 174.217 175.900 -0.039 0.000 1.189 371 Y CA -1.171 56.902 58.100 -0.045 0.000 1.097 371 Y CB 0.383 38.805 38.460 -0.065 0.000 1.342 371 Y HN 0.120 nan 8.280 nan 0.000 0.461 372 D N 0.097 120.495 120.400 -0.003 0.000 2.621 372 D HA 0.260 4.901 4.640 0.002 0.000 0.255 372 D C 0.586 176.918 176.300 0.054 0.000 1.122 372 D CA -0.638 53.313 54.000 -0.080 0.000 1.096 372 D CB 0.672 41.446 40.800 -0.044 0.000 1.282 372 D HN 0.515 nan 8.370 nan 0.000 0.619 373 Q N 0.032 119.841 119.800 0.016 0.000 2.112 373 Q HA -0.210 4.131 4.340 0.002 0.000 0.206 373 Q C 1.754 177.802 176.000 0.081 0.000 0.987 373 Q CA 1.664 57.501 55.803 0.058 0.000 0.858 373 Q CB -0.590 28.163 28.738 0.025 0.000 0.905 373 Q HN 0.684 nan 8.270 nan 0.000 0.420 374 K N 0.664 121.101 120.400 0.061 0.000 2.063 374 K HA -0.178 4.143 4.320 0.002 0.000 0.208 374 K C 1.508 178.161 176.600 0.087 0.000 1.048 374 K CA 1.522 57.846 56.287 0.062 0.000 0.928 374 K CB 0.061 32.587 32.500 0.044 0.000 0.713 374 K HN 0.057 nan 8.250 nan 0.000 0.442 375 D N 0.359 120.828 120.400 0.114 0.000 2.092 375 D HA -0.187 4.454 4.640 0.002 0.000 0.193 375 D C 1.812 178.189 176.300 0.129 0.000 0.994 375 D CA 1.597 55.673 54.000 0.128 0.000 0.828 375 D CB -0.409 40.501 40.800 0.184 0.000 0.963 375 D HN 0.370 nan 8.370 nan 0.000 0.450 376 A N 0.870 123.779 122.820 0.148 0.000 1.948 376 A HA -0.260 4.061 4.320 0.002 0.000 0.220 376 A C 2.119 179.805 177.584 0.171 0.000 1.177 376 A CA 1.998 54.114 52.037 0.132 0.000 0.636 376 A CB -0.642 18.441 19.000 0.139 0.000 0.815 376 A HN 0.315 nan 8.150 nan 0.000 0.449 377 E N -0.650 119.624 120.200 0.124 0.000 2.077 377 E HA -0.127 4.224 4.350 0.002 0.000 0.193 377 E C 2.128 178.785 176.600 0.096 0.000 0.989 377 E CA 1.013 57.471 56.400 0.097 0.000 0.800 377 E CB -0.424 29.315 29.700 0.066 0.000 0.746 377 E HN 0.529 nan 8.360 nan 0.000 0.452 378 G N 0.628 109.490 108.800 0.102 0.000 2.440 378 G HA2 -0.307 3.654 3.960 0.002 0.000 0.218 378 G HA3 -0.307 3.654 3.960 0.002 0.000 0.218 378 G C 1.358 176.322 174.900 0.107 0.000 1.154 378 G CA 0.747 45.899 45.100 0.087 0.000 0.767 378 G HN 0.367 nan 8.290 nan 0.000 0.552 379 F N 1.518 121.461 119.950 -0.011 0.000 2.095 379 F HA -0.123 4.405 4.527 0.002 0.000 0.298 379 F C 2.466 178.255 175.800 -0.017 0.000 1.104 379 F CA 1.137 59.122 58.000 -0.025 0.000 1.232 379 F CB -0.103 38.868 39.000 -0.049 0.000 0.987 379 F HN 0.017 nan 8.300 nan 0.000 0.475 380 I N 0.577 121.182 120.570 0.059 0.000 2.163 380 I HA -0.285 3.886 4.170 0.002 0.000 0.243 380 I C 2.318 178.378 176.117 -0.096 0.000 1.085 380 I CA 1.360 62.632 61.300 -0.047 0.000 1.347 380 I CB -1.485 36.544 38.000 0.048 0.000 1.044 380 I HN 0.146 nan 8.210 nan 0.000 0.408 381 K N 0.682 121.055 120.400 -0.044 0.000 2.009 381 K HA -0.137 4.184 4.320 0.002 0.000 0.210 381 K C 2.095 178.647 176.600 -0.080 0.000 1.049 381 K CA 1.235 57.495 56.287 -0.045 0.000 0.929 381 K CB -0.559 31.932 32.500 -0.015 0.000 0.714 381 K HN 0.245 nan 8.250 nan 0.000 0.440 382 I N 1.959 122.468 120.570 -0.102 0.000 2.179 382 I HA -0.241 3.930 4.170 0.002 0.000 0.242 382 I C 2.357 178.369 176.117 -0.176 0.000 1.088 382 I CA 1.365 62.593 61.300 -0.119 0.000 1.357 382 I CB -1.254 36.681 38.000 -0.108 0.000 1.051 382 I HN 0.229 nan 8.210 nan 0.000 0.409 383 Q N 0.496 120.115 119.800 -0.302 0.000 2.181 383 Q HA -0.113 4.228 4.340 0.002 0.000 0.205 383 Q C 2.249 178.142 176.000 -0.178 0.000 0.980 383 Q CA 1.814 57.429 55.803 -0.313 0.000 0.862 383 Q CB -0.357 28.076 28.738 -0.508 0.000 0.905 383 Q HN 0.577 nan 8.270 nan 0.000 0.429 384 A N 0.293 123.029 122.820 -0.140 0.000 2.169 384 A HA -0.029 4.292 4.320 0.002 0.000 0.212 384 A C 2.001 179.547 177.584 -0.063 0.000 1.153 384 A CA 0.194 52.180 52.037 -0.085 0.000 0.756 384 A CB -0.282 18.681 19.000 -0.063 0.000 0.813 384 A HN 0.280 nan 8.150 nan 0.000 0.471 385 L N 1.594 122.777 121.223 -0.066 0.000 1.963 385 L HA -0.267 4.074 4.340 0.002 0.000 0.220 385 L C 2.678 179.524 176.870 -0.040 0.000 1.076 385 L CA 2.831 57.642 54.840 -0.048 0.000 0.772 385 L CB -0.729 41.302 42.059 -0.047 0.000 0.892 385 L HN 0.610 nan 8.230 nan 0.000 0.435 386 R N -0.524 119.950 120.500 -0.045 0.000 2.159 386 R HA -0.177 4.164 4.340 0.002 0.000 0.237 386 R C 2.099 178.380 176.300 -0.031 0.000 1.131 386 R CA 2.003 58.081 56.100 -0.036 0.000 0.982 386 R CB -1.001 29.277 30.300 -0.037 0.000 0.868 386 R HN 0.497 nan 8.270 nan 0.000 0.453 387 L N 0.307 121.509 121.223 -0.035 0.000 2.072 387 L HA 0.008 4.349 4.340 0.002 0.000 0.205 387 L C 2.847 179.703 176.870 -0.023 0.000 1.079 387 L CA 1.229 56.052 54.840 -0.028 0.000 0.752 387 L CB -0.411 41.629 42.059 -0.031 0.000 0.906 387 L HN 0.162 nan 8.230 nan 0.000 0.436 388 R N -0.281 120.205 120.500 -0.024 0.000 2.081 388 R HA -0.116 4.225 4.340 0.002 0.000 0.235 388 R C 2.275 178.566 176.300 -0.016 0.000 1.131 388 R CA 1.193 57.282 56.100 -0.019 0.000 0.960 388 R CB -0.454 29.835 30.300 -0.020 0.000 0.856 388 R HN 0.160 nan 8.270 nan 0.000 0.436 389 V N 1.027 120.930 119.914 -0.018 0.000 2.343 389 V HA -0.275 3.846 4.120 0.002 0.000 0.247 389 V C 2.467 178.553 176.094 -0.014 0.000 1.051 389 V CA 1.927 64.217 62.300 -0.015 0.000 1.036 389 V CB -0.592 31.221 31.823 -0.017 0.000 0.654 389 V HN 0.337 nan 8.190 nan 0.000 0.451 390 R N 0.428 120.920 120.500 -0.015 0.000 2.083 390 R HA -0.183 4.158 4.340 0.002 0.000 0.237 390 R C 2.302 178.595 176.300 -0.011 0.000 1.137 390 R CA 1.827 57.919 56.100 -0.013 0.000 0.951 390 R CB -0.497 29.795 30.300 -0.014 0.000 0.851 390 R HN 0.465 nan 8.270 nan 0.000 0.434 391 A N 1.043 123.857 122.820 -0.011 0.000 1.877 391 A HA -0.131 4.190 4.320 0.002 0.000 0.216 391 A C 2.222 179.801 177.584 -0.008 0.000 1.186 391 A CA 1.395 53.426 52.037 -0.009 0.000 0.620 391 A CB -0.564 18.431 19.000 -0.009 0.000 0.822 391 A HN 0.359 nan 8.150 nan 0.000 0.443 392 L N -0.623 120.595 121.223 -0.008 0.000 2.046 392 L HA -0.153 4.188 4.340 0.002 0.000 0.208 392 L C 2.487 179.353 176.870 -0.007 0.000 1.077 392 L CA 1.013 55.849 54.840 -0.007 0.000 0.747 392 L CB -0.601 41.453 42.059 -0.008 0.000 0.896 392 L HN 0.227 nan 8.230 nan 0.000 0.432 393 V N -0.545 119.365 119.914 -0.007 0.000 2.343 393 V HA -0.222 3.899 4.120 0.002 0.000 0.247 393 V C 2.340 178.431 176.094 -0.006 0.000 1.051 393 V CA 1.507 63.803 62.300 -0.007 0.000 1.036 393 V CB -0.476 31.343 31.823 -0.007 0.000 0.654 393 V HN 0.424 nan 8.190 nan 0.000 0.451 394 E N -0.342 119.854 120.200 -0.006 0.000 2.472 394 E HA -0.009 4.342 4.350 0.002 0.000 0.200 394 E C 0.820 177.418 176.600 -0.004 0.000 1.046 394 E CA 0.064 56.461 56.400 -0.005 0.000 0.871 394 E CB -0.087 29.610 29.700 -0.005 0.000 0.806 394 E HN 0.558 nan 8.360 nan 0.000 0.533 395 R N 0.000 120.497 120.500 -0.005 0.000 2.786 395 R HA 0.000 4.341 4.340 0.002 0.000 0.208 395 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 395 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 395 R HN 0.000 nan 8.270 nan 0.000 0.535