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 1vl2_1_B DATA FIRST_RESID 2 DATA SEQUENCE KEKVVLAYSG GLDTSVILKW LCEKGFDVIA YVANVGQKDD FVAIKEKALK DATA SEQUENCE TGASKVYVED LRREFVTDYI FTALLGNAMY EGRYLLGTAI ARPLIAKRQV DATA SEQUENCE EIAEKEGAQY VAHGATGKGN DQVRFELTYA ALNPNLKVIS PWKDPEFLAK DATA SEQUENCE FKGRTDLINY AMEKGIPIXX XXKRPYSEDE NLMHISHEAG KLEDPAHIPD DATA SEQUENCE EDVFTWTVSP KDAPDEETLL EIHFENGIPV KVVNLKDGTE KTDPLELFEY DATA SEQUENCE LNEVGAKNGV GRLDMVENRF IGIKSRGVYE TPGATILWIA HRDLEGITMD DATA SEQUENCE KEVMHLRDML APKFAELIYN GFWFSPEMEF LLAAFRKAQE NVTGKVTVSI DATA SEQUENCE YKGNVMPVAR YSPYSLYNXX XXXXXXXXGF DATDSKGFIN IHALRLKVHQ DATA SEQUENCE LVKKGYQR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.623 176.600 0.038 0.000 0.988 2 K CA 0.000 56.281 56.287 -0.011 0.000 0.838 2 K CB 0.000 nan 32.500 nan 0.000 1.064 3 E N 1.574 121.808 120.200 0.057 0.000 2.414 3 E HA 0.243 4.592 4.350 -0.003 0.000 0.263 3 E C -0.820 175.936 176.600 0.260 0.000 1.000 3 E CA 0.039 56.555 56.400 0.194 0.000 0.914 3 E CB 0.943 30.827 29.700 0.307 0.000 0.948 3 E HN 0.303 nan 8.360 nan 0.000 0.444 4 K N 1.438 121.977 120.400 0.232 0.000 2.138 4 K HA 0.453 4.771 4.320 -0.003 0.000 0.263 4 K C -1.091 175.596 176.600 0.144 0.000 0.965 4 K CA -0.579 55.802 56.287 0.157 0.000 0.868 4 K CB 1.945 34.499 32.500 0.090 0.000 1.083 4 K HN 0.178 nan 8.250 nan 0.000 0.443 5 V N 3.463 123.387 119.914 0.017 0.000 2.709 5 V HA 0.419 4.537 4.120 -0.003 0.000 0.308 5 V C -1.346 174.707 176.094 -0.069 0.000 1.062 5 V CA -0.717 61.524 62.300 -0.097 0.000 0.901 5 V CB 2.019 33.604 31.823 -0.398 0.000 1.003 5 V HN 0.448 nan 8.190 nan 0.000 0.425 6 V N 7.665 127.534 119.914 -0.075 0.000 2.328 6 V HA 0.421 4.539 4.120 -0.003 0.000 0.278 6 V C -0.162 175.917 176.094 -0.025 0.000 1.021 6 V CA -0.483 61.788 62.300 -0.049 0.000 0.838 6 V CB 1.170 32.929 31.823 -0.106 0.000 0.999 6 V HN 0.748 nan 8.190 nan 0.000 0.447 7 L N 5.424 126.664 121.223 0.029 0.000 2.289 7 L HA 0.789 5.127 4.340 -0.003 0.000 0.285 7 L C 0.632 177.620 176.870 0.196 0.000 1.049 7 L CA -0.118 54.757 54.840 0.059 0.000 0.804 7 L CB 1.264 43.346 42.059 0.037 0.000 1.195 7 L HN 0.673 nan 8.230 nan 0.000 0.428 8 A N 5.145 128.090 122.820 0.207 0.000 2.444 8 A HA 0.231 4.549 4.320 -0.003 0.000 0.287 8 A C -1.112 176.581 177.584 0.182 0.000 1.195 8 A CA -0.027 52.169 52.037 0.264 0.000 0.858 8 A CB -0.836 18.347 19.000 0.306 0.000 1.117 8 A HN 0.690 nan 8.150 nan 0.000 0.521 9 Y N 3.142 123.450 120.300 0.013 0.000 2.328 9 Y HA 0.398 4.946 4.550 -0.003 0.000 0.337 9 Y C 1.137 177.037 175.900 0.001 0.000 0.966 9 Y CA -0.268 57.841 58.100 0.014 0.000 1.136 9 Y CB 1.872 40.352 38.460 0.033 0.000 1.170 9 Y HN 0.638 nan 8.280 nan 0.000 0.470 10 S N 2.328 117.724 115.700 -0.505 0.000 2.511 10 S HA 0.282 4.750 4.470 -0.003 0.000 0.214 10 S C 1.477 175.782 174.600 -0.493 0.000 0.997 10 S CA 0.365 58.355 58.200 -0.350 0.000 0.908 10 S CB 0.105 63.189 63.200 -0.193 0.000 0.803 10 S HN 1.604 nan 8.310 nan 0.000 0.504 11 G N 0.726 108.895 108.800 -1.051 0.000 2.199 11 G HA2 -0.146 3.812 3.960 -0.003 0.000 0.254 11 G HA3 -0.146 3.812 3.960 -0.003 0.000 0.254 11 G C 0.573 175.293 174.900 -0.301 0.000 0.982 11 G CA 0.042 44.763 45.100 -0.631 0.000 0.632 11 G HN 1.092 nan 8.290 nan 0.000 0.529 12 G N -0.772 107.870 108.800 -0.263 0.000 2.621 12 G HA2 0.541 4.499 3.960 -0.003 0.000 0.271 12 G HA3 0.541 4.499 3.960 -0.003 0.000 0.271 12 G C 1.201 176.063 174.900 -0.062 0.000 1.236 12 G CA 0.177 45.205 45.100 -0.120 0.000 0.958 12 G HN 0.895 nan 8.290 nan 0.000 0.512 13 L N -0.430 120.784 121.223 -0.014 0.000 1.989 13 L HA -0.067 4.271 4.340 -0.003 0.000 0.211 13 L C 2.292 179.181 176.870 0.032 0.000 1.071 13 L CA 2.489 57.341 54.840 0.020 0.000 0.749 13 L CB -0.626 41.449 42.059 0.028 0.000 0.890 13 L HN 0.524 nan 8.230 nan 0.000 0.431 14 D N -0.773 119.665 120.400 0.062 0.000 2.092 14 D HA -0.192 4.446 4.640 -0.003 0.000 0.193 14 D C 2.207 178.522 176.300 0.025 0.000 0.994 14 D CA 2.247 56.310 54.000 0.105 0.000 0.828 14 D CB -0.627 40.343 40.800 0.283 0.000 0.963 14 D HN 0.578 nan 8.370 nan 0.000 0.450 15 T N -2.126 112.439 114.554 0.019 0.000 2.995 15 T HA -0.002 4.346 4.350 -0.003 0.000 0.269 15 T C 2.034 176.866 174.700 0.220 0.000 1.091 15 T CA 0.989 63.122 62.100 0.055 0.000 1.128 15 T CB -0.170 68.694 68.868 -0.007 0.000 0.891 15 T HN -0.092 nan 8.240 nan 0.000 0.492 16 S N 1.132 116.949 115.700 0.196 0.000 2.371 16 S HA 0.005 4.473 4.470 -0.003 0.000 0.224 16 S C 2.213 176.937 174.600 0.207 0.000 1.029 16 S CA 0.801 59.188 58.200 0.311 0.000 0.978 16 S CB -0.517 62.815 63.200 0.220 0.000 0.833 16 S HN 0.366 nan 8.310 nan 0.000 0.466 17 V N 2.287 122.272 119.914 0.117 0.000 2.295 17 V HA -0.172 3.946 4.120 -0.003 0.000 0.246 17 V C 2.078 178.250 176.094 0.130 0.000 1.049 17 V CA 1.573 63.929 62.300 0.094 0.000 1.024 17 V CB -0.631 31.063 31.823 -0.215 0.000 0.648 17 V HN 0.439 nan 8.190 nan 0.000 0.447 18 I N -0.554 120.039 120.570 0.040 0.000 2.208 18 I HA -0.250 3.919 4.170 -0.003 0.000 0.245 18 I C 2.393 178.624 176.117 0.190 0.000 1.097 18 I CA 1.257 62.591 61.300 0.057 0.000 1.363 18 I CB -0.411 37.488 38.000 -0.168 0.000 1.051 18 I HN 0.329 nan 8.210 nan 0.000 0.413 19 L N 1.422 122.745 121.223 0.166 0.000 1.989 19 L HA -0.240 4.098 4.340 -0.003 0.000 0.211 19 L C 2.416 179.381 176.870 0.159 0.000 1.071 19 L CA 2.066 56.975 54.840 0.116 0.000 0.749 19 L CB -0.940 41.142 42.059 0.038 0.000 0.890 19 L HN 0.069 nan 8.230 nan 0.000 0.431 20 K N -1.029 119.502 120.400 0.219 0.000 2.032 20 K HA -0.284 4.034 4.320 -0.003 0.000 0.209 20 K C 2.016 178.828 176.600 0.354 0.000 1.048 20 K CA 2.050 58.487 56.287 0.251 0.000 0.927 20 K CB -1.111 31.564 32.500 0.291 0.000 0.712 20 K HN 0.496 nan 8.250 nan 0.000 0.441 21 W N 0.916 122.370 121.300 0.257 0.000 2.338 21 W HA -0.130 4.528 4.660 -0.003 0.000 0.304 21 W C 1.519 178.143 176.519 0.174 0.000 1.212 21 W CA 1.815 59.311 57.345 0.251 0.000 1.264 21 W CB -0.256 29.331 29.460 0.211 0.000 1.142 21 W HN 0.089 nan 8.180 nan 0.000 0.512 22 L N -0.837 120.532 121.223 0.242 0.000 2.056 22 L HA -0.275 4.063 4.340 -0.003 0.000 0.207 22 L C 2.581 179.528 176.870 0.128 0.000 1.078 22 L CA 1.417 56.328 54.840 0.119 0.000 0.749 22 L CB -1.299 40.797 42.059 0.061 0.000 0.901 22 L HN -0.003 nan 8.230 nan 0.000 0.433 23 C N 0.037 119.397 119.300 0.099 0.000 2.393 23 C HA -0.165 4.293 4.460 -0.003 0.000 0.276 23 C C 2.744 177.732 174.990 -0.002 0.000 1.215 23 C CA 0.731 59.782 59.018 0.054 0.000 1.743 23 C CB -0.763 27.007 27.740 0.050 0.000 2.044 23 C HN 0.505 nan 8.230 nan 0.000 0.464 24 E N 0.688 120.890 120.200 0.003 0.000 2.160 24 E HA -0.186 4.163 4.350 -0.003 0.000 0.195 24 E C 1.979 178.492 176.600 -0.145 0.000 0.991 24 E CA 1.018 57.393 56.400 -0.042 0.000 0.810 24 E CB -0.376 29.341 29.700 0.030 0.000 0.742 24 E HN 0.668 nan 8.360 nan 0.000 0.466 25 K N -0.554 119.703 120.400 -0.238 0.000 2.439 25 K HA -0.027 4.291 4.320 -0.003 0.000 0.197 25 K C 1.059 177.432 176.600 -0.379 0.000 1.041 25 K CA 0.617 56.701 56.287 -0.340 0.000 0.970 25 K CB 0.244 32.484 32.500 -0.433 0.000 0.773 25 K HN 0.255 nan 8.250 nan 0.000 0.479 26 G N 0.706 109.342 108.800 -0.273 0.000 2.138 26 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.193 26 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.193 26 G C -0.175 174.540 174.900 -0.309 0.000 0.998 26 G CA -0.647 44.288 45.100 -0.275 0.000 0.668 26 G HN 0.094 nan 8.290 nan 0.000 0.516 27 F N 1.108 120.969 119.950 -0.148 0.000 2.389 27 F HA 0.520 5.045 4.527 -0.003 0.000 0.337 27 F C 0.719 176.466 175.800 -0.088 0.000 1.112 27 F CA -0.739 57.177 58.000 -0.140 0.000 1.192 27 F CB 1.012 39.897 39.000 -0.192 0.000 1.185 27 F HN 0.010 nan 8.300 nan 0.000 0.552 28 D N 2.284 122.777 120.400 0.156 0.000 2.365 28 D HA 0.246 4.884 4.640 -0.003 0.000 0.237 28 D C -0.962 175.386 176.300 0.080 0.000 1.190 28 D CA -0.028 54.023 54.000 0.086 0.000 0.867 28 D CB 0.635 41.474 40.800 0.065 0.000 1.050 28 D HN 0.133 nan 8.370 nan 0.000 0.491 29 V N 5.606 125.548 119.914 0.048 0.000 2.407 29 V HA 0.322 4.441 4.120 -0.003 0.000 0.278 29 V C 0.620 176.723 176.094 0.015 0.000 1.037 29 V CA -0.718 61.589 62.300 0.012 0.000 0.900 29 V CB 1.169 32.987 31.823 -0.008 0.000 0.983 29 V HN 0.405 nan 8.190 nan 0.000 0.459 30 I N 4.313 124.902 120.570 0.030 0.000 2.315 30 I HA 0.559 4.727 4.170 -0.003 0.000 0.291 30 I C 0.647 176.815 176.117 0.084 0.000 1.006 30 I CA -0.064 61.284 61.300 0.079 0.000 1.265 30 I CB 1.492 39.564 38.000 0.121 0.000 1.387 30 I HN 0.666 nan 8.210 nan 0.000 0.475 31 A N 6.619 129.485 122.820 0.076 0.000 2.309 31 A HA 0.389 4.707 4.320 -0.003 0.000 0.290 31 A C -1.040 176.697 177.584 0.255 0.000 1.206 31 A CA -0.188 51.895 52.037 0.077 0.000 0.850 31 A CB 0.039 18.944 19.000 -0.157 0.000 1.118 31 A HN 0.616 nan 8.150 nan 0.000 0.523 32 Y N 3.363 123.753 120.300 0.149 0.000 2.334 32 Y HA 0.539 5.087 4.550 -0.003 0.000 0.336 32 Y C -1.099 174.907 175.900 0.175 0.000 0.960 32 Y CA -1.206 56.982 58.100 0.146 0.000 1.164 32 Y CB 1.347 39.842 38.460 0.059 0.000 1.155 32 Y HN 0.350 nan 8.280 nan 0.000 0.478 33 V N 6.793 126.617 119.914 -0.149 0.000 2.313 33 V HA 0.672 4.790 4.120 -0.003 0.000 0.278 33 V C -0.026 175.822 176.094 -0.410 0.000 1.017 33 V CA -0.638 61.547 62.300 -0.192 0.000 0.823 33 V CB 0.710 32.584 31.823 0.084 0.000 1.010 33 V HN 0.974 nan 8.190 nan 0.000 0.443 34 A N 4.106 126.597 122.820 -0.549 0.000 2.260 34 A HA 0.571 4.890 4.320 -0.003 0.000 0.308 34 A C 0.131 177.513 177.584 -0.337 0.000 1.254 34 A CA -0.384 51.387 52.037 -0.443 0.000 0.874 34 A CB 0.174 18.918 19.000 -0.427 0.000 1.153 34 A HN 0.741 nan 8.150 nan 0.000 0.527 35 N N 2.640 121.075 118.700 -0.443 0.000 2.500 35 N HA 0.255 4.993 4.740 -0.003 0.000 0.236 35 N C 0.046 175.422 175.510 -0.225 0.000 1.022 35 N CA -0.270 52.481 53.050 -0.498 0.000 0.935 35 N CB 1.081 39.013 38.487 -0.924 0.000 1.147 35 N HN 0.552 nan 8.380 nan 0.000 0.512 36 V N 1.126 120.950 119.914 -0.149 0.000 3.121 36 V HA 0.580 4.698 4.120 -0.003 0.000 0.344 36 V C 1.129 177.252 176.094 0.049 0.000 1.390 36 V CA 0.104 62.316 62.300 -0.147 0.000 1.177 36 V CB -0.174 31.369 31.823 -0.467 0.000 1.163 36 V HN 0.647 nan 8.190 nan 0.000 0.484 37 G N 0.214 109.068 108.800 0.090 0.000 2.184 37 G HA2 -0.198 3.760 3.960 -0.003 0.000 0.206 37 G HA3 -0.198 3.760 3.960 -0.003 0.000 0.206 37 G C 0.191 175.143 174.900 0.087 0.000 0.995 37 G CA 0.041 45.218 45.100 0.128 0.000 0.651 37 G HN 0.965 nan 8.290 nan 0.000 0.511 38 Q N 0.115 119.979 119.800 0.106 0.000 2.454 38 Q HA 0.537 4.875 4.340 -0.003 0.000 0.247 38 Q C 0.184 176.189 176.000 0.008 0.000 1.028 38 Q CA 0.506 56.330 55.803 0.035 0.000 0.910 38 Q CB 0.581 29.338 28.738 0.031 0.000 1.276 38 Q HN 0.848 nan 8.270 nan 0.000 0.489 39 K N 2.778 123.121 120.400 -0.095 0.000 2.758 39 K HA 0.191 4.509 4.320 -0.003 0.000 0.250 39 K C -0.971 175.494 176.600 -0.225 0.000 1.268 39 K CA -0.254 55.955 56.287 -0.131 0.000 1.228 39 K CB -0.531 nan 32.500 nan 0.000 1.715 39 K HN 0.599 nan 8.250 nan 0.000 0.334 40 D N 0.105 120.250 120.400 -0.426 0.000 2.272 40 D HA 0.191 4.829 4.640 -0.003 0.000 0.247 40 D C -0.869 174.951 176.300 -0.800 0.000 0.990 40 D CA -0.599 53.019 54.000 -0.637 0.000 0.931 40 D CB 1.591 41.931 40.800 -0.768 0.000 1.195 40 D HN 0.382 nan 8.370 nan 0.000 0.477 41 D N 1.013 121.108 120.400 -0.508 0.000 2.453 41 D HA 0.050 4.688 4.640 -0.003 0.000 0.223 41 D C 0.412 176.532 176.300 -0.299 0.000 1.183 41 D CA -0.327 53.475 54.000 -0.330 0.000 0.933 41 D CB -0.234 40.472 40.800 -0.157 0.000 1.038 41 D HN 0.146 nan 8.370 nan 0.000 0.513 42 F N 1.892 121.841 119.950 -0.003 0.000 2.365 42 F HA -0.134 4.391 4.527 -0.003 0.000 0.300 42 F C 2.336 178.149 175.800 0.021 0.000 1.090 42 F CA 0.228 58.232 58.000 0.007 0.000 1.408 42 F CB -0.438 38.563 39.000 0.003 0.000 1.060 42 F HN 0.259 nan 8.300 nan 0.000 0.534 43 V N 0.035 120.037 119.914 0.147 0.000 2.307 43 V HA -0.282 3.836 4.120 -0.003 0.000 0.245 43 V C 2.638 178.772 176.094 0.068 0.000 1.045 43 V CA 1.790 64.146 62.300 0.094 0.000 1.024 43 V CB -1.368 30.492 31.823 0.063 0.000 0.651 43 V HN 0.345 nan 8.190 nan 0.000 0.449 44 A N -0.124 122.717 122.820 0.036 0.000 1.933 44 A HA -0.176 4.142 4.320 -0.003 0.000 0.218 44 A C 2.186 179.807 177.584 0.062 0.000 1.175 44 A CA 1.931 53.985 52.037 0.028 0.000 0.628 44 A CB -0.568 18.429 19.000 -0.006 0.000 0.814 44 A HN 0.522 nan 8.150 nan 0.000 0.444 45 I N -0.605 120.014 120.570 0.081 0.000 2.252 45 I HA -0.255 3.913 4.170 -0.003 0.000 0.245 45 I C 2.539 178.790 176.117 0.222 0.000 1.102 45 I CA 1.849 63.247 61.300 0.164 0.000 1.385 45 I CB -0.279 37.816 38.000 0.158 0.000 1.064 45 I HN 0.411 nan 8.210 nan 0.000 0.414 46 K N 1.182 121.683 120.400 0.168 0.000 2.057 46 K HA -0.276 4.042 4.320 -0.003 0.000 0.207 46 K C 2.076 178.718 176.600 0.070 0.000 1.049 46 K CA 1.916 58.274 56.287 0.118 0.000 0.931 46 K CB -0.016 32.539 32.500 0.092 0.000 0.714 46 K HN 0.110 nan 8.250 nan 0.000 0.440 47 E N 1.256 121.495 120.200 0.065 0.000 2.051 47 E HA -0.204 4.145 4.350 -0.003 0.000 0.192 47 E C 1.870 178.495 176.600 0.040 0.000 0.991 47 E CA 1.650 58.074 56.400 0.039 0.000 0.799 47 E CB -0.059 29.661 29.700 0.034 0.000 0.748 47 E HN 0.291 nan 8.360 nan 0.000 0.449 48 K N -0.285 120.159 120.400 0.073 0.000 2.032 48 K HA -0.185 4.133 4.320 -0.003 0.000 0.209 48 K C 2.054 178.682 176.600 0.047 0.000 1.048 48 K CA 1.441 57.782 56.287 0.090 0.000 0.927 48 K CB -0.360 32.232 32.500 0.154 0.000 0.712 48 K HN 0.204 nan 8.250 nan 0.000 0.441 49 A N 1.214 124.029 122.820 -0.009 0.000 1.883 49 A HA -0.164 4.154 4.320 -0.003 0.000 0.217 49 A C 2.130 179.627 177.584 -0.146 0.000 1.186 49 A CA 1.546 53.424 52.037 -0.266 0.000 0.624 49 A CB -0.672 18.085 19.000 -0.404 0.000 0.822 49 A HN 0.332 nan 8.150 nan 0.000 0.444 50 L N -0.705 120.476 121.223 -0.070 0.000 2.056 50 L HA -0.181 4.157 4.340 -0.003 0.000 0.207 50 L C 3.190 180.042 176.870 -0.030 0.000 1.078 50 L CA 1.712 56.526 54.840 -0.045 0.000 0.749 50 L CB -0.641 41.403 42.059 -0.025 0.000 0.901 50 L HN 0.509 nan 8.230 nan 0.000 0.433 51 K N -0.370 120.021 120.400 -0.015 0.000 2.209 51 K HA -0.141 4.177 4.320 -0.003 0.000 0.204 51 K C 1.931 178.527 176.600 -0.006 0.000 1.048 51 K CA 2.081 58.365 56.287 -0.004 0.000 0.940 51 K CB -1.405 nan 32.500 nan 0.000 0.729 51 K HN 0.354 nan 8.250 nan 0.000 0.451 52 T N -1.669 112.877 114.554 -0.013 0.000 3.067 52 T HA 0.330 4.679 4.350 -0.003 0.000 0.257 52 T C 1.421 176.114 174.700 -0.012 0.000 1.105 52 T CA 0.885 62.984 62.100 -0.002 0.000 1.104 52 T CB 0.345 69.219 68.868 0.009 0.000 0.925 52 T HN 0.914 nan 8.240 nan 0.000 0.498 53 G N 0.953 109.734 108.800 -0.032 0.000 2.273 53 G HA2 0.078 4.036 3.960 -0.003 0.000 0.162 53 G HA3 0.078 4.036 3.960 -0.003 0.000 0.162 53 G C 0.243 175.123 174.900 -0.034 0.000 1.006 53 G CA -0.303 44.783 45.100 -0.023 0.000 0.704 53 G HN 0.722 nan 8.290 nan 0.000 0.487 54 A N 1.011 123.789 122.820 -0.069 0.000 2.540 54 A HA 0.580 4.898 4.320 -0.003 0.000 0.239 54 A C 1.779 179.344 177.584 -0.033 0.000 1.061 54 A CA 1.340 53.337 52.037 -0.066 0.000 0.758 54 A CB 0.346 19.274 19.000 -0.120 0.000 0.991 54 A HN 1.606 nan 8.150 nan 0.000 0.502 55 S N 1.373 117.066 115.700 -0.010 0.000 2.436 55 S HA 0.072 4.540 4.470 -0.003 0.000 0.228 55 S C 0.629 175.226 174.600 -0.005 0.000 1.014 55 S CA 1.177 59.375 58.200 -0.003 0.000 0.950 55 S CB -0.092 63.115 63.200 0.011 0.000 0.784 55 S HN 0.800 nan 8.310 nan 0.000 0.504 56 K N 0.014 120.417 120.400 0.005 0.000 2.546 56 K HA 0.574 4.892 4.320 -0.003 0.000 0.264 56 K C -2.185 174.427 176.600 0.021 0.000 0.937 56 K CA -0.697 55.585 56.287 -0.008 0.000 0.833 56 K CB 2.344 34.848 32.500 0.008 0.000 1.378 56 K HN 0.025 nan 8.250 nan 0.000 0.432 57 V N 3.310 123.212 119.914 -0.020 0.000 2.604 57 V HA 0.440 4.558 4.120 -0.003 0.000 0.305 57 V C -1.372 174.731 176.094 0.015 0.000 1.043 57 V CA -0.780 61.551 62.300 0.051 0.000 0.888 57 V CB 1.363 33.205 31.823 0.031 0.000 0.995 57 V HN 0.640 nan 8.190 nan 0.000 0.429 58 Y N 2.735 123.091 120.300 0.093 0.000 2.334 58 Y HA 0.551 5.099 4.550 -0.003 0.000 0.336 58 Y C 0.068 176.031 175.900 0.106 0.000 0.960 58 Y CA -0.688 57.476 58.100 0.108 0.000 1.164 58 Y CB 1.923 40.476 38.460 0.155 0.000 1.155 58 Y HN 0.387 nan 8.280 nan 0.000 0.478 59 V N 4.756 124.760 119.914 0.150 0.000 2.333 59 V HA 0.298 4.417 4.120 -0.003 0.000 0.274 59 V C -0.312 175.789 176.094 0.012 0.000 1.028 59 V CA -0.785 61.540 62.300 0.041 0.000 0.851 59 V CB 0.907 32.732 31.823 0.004 0.000 1.000 59 V HN 0.572 nan 8.190 nan 0.000 0.456 60 E N 2.915 123.103 120.200 -0.019 0.000 2.113 60 E HA 0.255 4.603 4.350 -0.003 0.000 0.273 60 E C -0.774 175.757 176.600 -0.115 0.000 0.924 60 E CA -0.587 55.821 56.400 0.013 0.000 0.764 60 E CB 2.030 31.826 29.700 0.159 0.000 1.104 60 E HN 0.589 nan 8.360 nan 0.000 0.406 61 D N 3.974 124.318 120.400 -0.093 0.000 2.402 61 D HA 0.093 4.731 4.640 -0.003 0.000 0.235 61 D C 0.272 176.538 176.300 -0.057 0.000 1.226 61 D CA -0.146 53.787 54.000 -0.112 0.000 0.918 61 D CB 0.276 41.033 40.800 -0.070 0.000 1.043 61 D HN 0.383 nan 8.370 nan 0.000 0.506 62 L N 3.484 124.662 121.223 -0.076 0.000 2.700 62 L HA 0.251 4.589 4.340 -0.003 0.000 0.234 62 L C 2.195 179.067 176.870 0.003 0.000 1.156 62 L CA -0.294 54.518 54.840 -0.047 0.000 0.946 62 L CB 0.197 42.191 42.059 -0.108 0.000 1.216 62 L HN 0.179 nan 8.230 nan 0.000 0.493 63 R N 0.559 121.073 120.500 0.024 0.000 2.073 63 R HA -0.166 4.173 4.340 -0.003 0.000 0.234 63 R C 2.330 178.667 176.300 0.062 0.000 1.134 63 R CA 1.531 57.689 56.100 0.096 0.000 0.952 63 R CB -0.232 30.117 30.300 0.081 0.000 0.850 63 R HN 0.265 nan 8.270 nan 0.000 0.433 64 R N 1.144 121.661 120.500 0.028 0.000 2.075 64 R HA -0.177 4.161 4.340 -0.003 0.000 0.232 64 R C 2.075 178.365 176.300 -0.017 0.000 1.126 64 R CA 1.846 57.942 56.100 -0.007 0.000 0.963 64 R CB -0.091 30.217 30.300 0.014 0.000 0.858 64 R HN 0.265 nan 8.270 nan 0.000 0.435 65 E N -0.371 119.854 120.200 0.042 0.000 2.110 65 E HA -0.217 4.131 4.350 -0.003 0.000 0.193 65 E C 1.703 178.415 176.600 0.186 0.000 0.988 65 E CA 1.034 57.497 56.400 0.104 0.000 0.804 65 E CB -0.232 29.538 29.700 0.116 0.000 0.745 65 E HN 0.325 nan 8.360 nan 0.000 0.458 66 F N 1.063 120.959 119.950 -0.091 0.000 2.091 66 F HA -0.216 4.309 4.527 -0.003 0.000 0.299 66 F C 1.924 177.611 175.800 -0.188 0.000 1.103 66 F CA 1.291 59.196 58.000 -0.159 0.000 1.228 66 F CB -0.788 38.077 39.000 -0.225 0.000 0.984 66 F HN -0.080 nan 8.300 nan 0.000 0.477 67 V N 0.318 119.998 119.914 -0.390 0.000 2.244 67 V HA -0.296 3.822 4.120 -0.003 0.000 0.244 67 V C 2.604 178.178 176.094 -0.867 0.000 1.042 67 V CA 2.630 64.432 62.300 -0.831 0.000 1.006 67 V CB -1.418 29.936 31.823 -0.782 0.000 0.641 67 V HN 0.556 nan 8.190 nan 0.000 0.446 68 T N -2.144 112.116 114.554 -0.490 0.000 2.904 68 T HA -0.129 4.219 4.350 -0.003 0.000 0.267 68 T C 1.244 175.934 174.700 -0.016 0.000 1.059 68 T CA 1.625 63.553 62.100 -0.286 0.000 1.137 68 T CB -0.266 68.577 68.868 -0.041 0.000 0.879 68 T HN 0.423 nan 8.240 nan 0.000 0.467 69 D N -0.802 119.630 120.400 0.052 0.000 2.407 69 D HA 0.262 4.900 4.640 -0.003 0.000 0.208 69 D C 0.591 176.801 176.300 -0.151 0.000 1.083 69 D CA 0.173 54.189 54.000 0.026 0.000 0.844 69 D CB 0.269 41.102 40.800 0.056 0.000 0.967 69 D HN 0.469 nan 8.370 nan 0.000 0.506 70 Y N -0.386 119.987 120.300 0.122 0.000 2.886 70 Y HA 0.316 4.864 4.550 -0.003 0.000 0.244 70 Y C 2.010 178.023 175.900 0.188 0.000 1.017 70 Y CA -0.272 57.918 58.100 0.150 0.000 1.389 70 Y CB -0.061 38.355 38.460 -0.073 0.000 1.477 70 Y HN -0.229 nan 8.280 nan 0.000 0.466 71 I N -0.253 120.369 120.570 0.087 0.000 2.163 71 I HA -0.295 3.873 4.170 -0.003 0.000 0.243 71 I C 1.733 178.060 176.117 0.350 0.000 1.085 71 I CA 1.499 62.848 61.300 0.081 0.000 1.347 71 I CB -0.368 37.388 38.000 -0.407 0.000 1.044 71 I HN 0.139 nan 8.210 nan 0.000 0.408 72 F N 0.986 120.961 119.950 0.041 0.000 2.365 72 F HA -0.126 4.399 4.527 -0.003 0.000 0.300 72 F C 2.693 178.501 175.800 0.014 0.000 1.090 72 F CA 1.013 59.018 58.000 0.008 0.000 1.408 72 F CB -1.794 37.210 39.000 0.006 0.000 1.060 72 F HN 0.067 nan 8.300 nan 0.000 0.534 73 T N -0.043 114.683 114.554 0.286 0.000 2.770 73 T HA -0.051 4.297 4.350 -0.003 0.000 0.263 73 T C 2.362 177.224 174.700 0.271 0.000 1.039 73 T CA 1.225 63.454 62.100 0.216 0.000 1.142 73 T CB -0.507 68.478 68.868 0.196 0.000 0.868 73 T HN 0.219 nan 8.240 nan 0.000 0.435 74 A N 1.520 124.564 122.820 0.374 0.000 1.940 74 A HA -0.072 4.247 4.320 -0.003 0.000 0.219 74 A C 2.205 179.901 177.584 0.186 0.000 1.176 74 A CA 1.341 53.629 52.037 0.418 0.000 0.631 74 A CB -0.860 18.466 19.000 0.543 0.000 0.814 74 A HN 0.414 nan 8.150 nan 0.000 0.446 75 L N -0.225 120.870 121.223 -0.214 0.000 2.191 75 L HA -0.098 4.240 4.340 -0.003 0.000 0.212 75 L C 2.130 178.632 176.870 -0.613 0.000 1.103 75 L CA 1.462 55.764 54.840 -0.896 0.000 0.769 75 L CB -0.483 41.106 42.059 -0.783 0.000 0.908 75 L HN 0.420 nan 8.230 nan 0.000 0.438 76 L N -0.743 120.332 121.223 -0.246 0.000 2.187 76 L HA -0.128 4.210 4.340 -0.003 0.000 0.213 76 L C 2.023 178.797 176.870 -0.161 0.000 1.100 76 L CA 1.210 55.949 54.840 -0.169 0.000 0.765 76 L CB -0.918 41.112 42.059 -0.049 0.000 0.904 76 L HN 0.492 nan 8.230 nan 0.000 0.437 77 G N -2.014 106.720 108.800 -0.110 0.000 3.393 77 G HA2 0.009 3.967 3.960 -0.003 0.000 0.255 77 G HA3 0.009 3.967 3.960 -0.003 0.000 0.255 77 G C 0.341 175.245 174.900 0.007 0.000 1.097 77 G CA -0.337 44.687 45.100 -0.125 0.000 0.780 77 G HN 0.359 nan 8.290 nan 0.000 0.540 78 N N 0.214 118.837 118.700 -0.127 0.000 2.716 78 N HA -0.187 4.551 4.740 -0.003 0.000 0.250 78 N C 0.798 176.463 175.510 0.259 0.000 1.033 78 N CA 0.800 53.728 53.050 -0.203 0.000 0.727 78 N CB -1.218 37.251 38.487 -0.030 0.000 0.950 78 N HN 0.639 nan 8.380 nan 0.000 0.541 79 A N 0.429 123.523 122.820 0.457 0.000 2.561 79 A HA 0.284 4.602 4.320 -0.003 0.000 0.251 79 A C 0.741 178.666 177.584 0.568 0.000 1.062 79 A CA 0.624 53.005 52.037 0.575 0.000 0.761 79 A CB 0.165 19.487 19.000 0.537 0.000 0.986 79 A HN 0.380 nan 8.150 nan 0.000 0.510 80 M N 2.873 122.699 119.600 0.376 0.000 2.206 80 M HA 0.187 4.665 4.480 -0.003 0.000 0.272 80 M C -1.294 175.159 176.300 0.255 0.000 1.012 80 M CA -0.290 55.170 55.300 0.267 0.000 0.986 80 M CB 2.057 34.800 32.600 0.238 0.000 1.740 80 M HN 0.762 nan 8.290 nan 0.000 0.472 81 Y N 3.459 123.825 120.300 0.110 0.000 2.359 81 Y HA 0.157 4.705 4.550 -0.003 0.000 0.334 81 Y C 0.510 176.461 175.900 0.085 0.000 1.058 81 Y CA 0.720 58.880 58.100 0.100 0.000 1.244 81 Y CB 0.586 39.131 38.460 0.141 0.000 1.187 81 Y HN 0.820 nan 8.280 nan 0.000 0.510 82 E N 4.086 124.038 120.200 -0.413 0.000 2.440 82 E HA -0.302 4.046 4.350 -0.003 0.000 0.246 82 E C 1.061 177.604 176.600 -0.094 0.000 1.165 82 E CA 0.709 56.901 56.400 -0.346 0.000 0.726 82 E CB -1.517 27.859 29.700 -0.539 0.000 1.271 82 E HN 1.230 nan 8.360 nan 0.000 0.397 83 G N -0.614 108.177 108.800 -0.016 0.000 2.253 83 G HA2 -0.401 3.557 3.960 -0.003 0.000 0.251 83 G HA3 -0.401 3.557 3.960 -0.003 0.000 0.251 83 G C 0.876 175.823 174.900 0.078 0.000 0.998 83 G CA 0.748 45.869 45.100 0.035 0.000 0.621 83 G HN 0.403 nan 8.290 nan 0.000 0.524 84 R N -2.103 118.461 120.500 0.107 0.000 2.871 84 R HA 0.215 4.553 4.340 -0.003 0.000 0.176 84 R C 0.401 176.801 176.300 0.167 0.000 0.830 84 R CA 0.010 56.187 56.100 0.127 0.000 1.160 84 R CB 0.447 30.820 30.300 0.121 0.000 1.614 84 R HN 0.290 nan 8.270 nan 0.000 0.596 85 Y N 2.248 122.581 120.300 0.054 0.000 2.359 85 Y HA 0.210 4.758 4.550 -0.003 0.000 0.334 85 Y C 0.723 176.611 175.900 -0.019 0.000 1.058 85 Y CA -0.594 57.498 58.100 -0.014 0.000 1.244 85 Y CB 0.614 39.095 38.460 0.035 0.000 1.187 85 Y HN -0.001 nan 8.280 nan 0.000 0.510 86 L N 7.059 127.993 121.223 -0.481 0.000 2.611 86 L HA 0.092 4.431 4.340 -0.003 0.000 0.229 86 L C 0.501 176.930 176.870 -0.735 0.000 1.137 86 L CA 0.172 54.677 54.840 -0.558 0.000 0.901 86 L CB -0.263 41.429 42.059 -0.613 0.000 1.098 86 L HN 0.862 nan 8.230 nan 0.000 0.456 87 L N -0.991 119.345 121.223 -1.478 0.000 4.351 87 L HA -0.241 4.098 4.340 -0.003 0.000 0.410 87 L C 1.739 178.242 176.870 -0.610 0.000 1.150 87 L CA 0.080 54.284 54.840 -1.060 0.000 0.961 87 L CB -2.032 39.775 42.059 -0.420 0.000 2.130 87 L HN 0.382 nan 8.230 nan 0.000 0.787 88 G N -0.518 107.850 108.800 -0.720 0.000 2.505 88 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.220 88 G HA3 -0.302 3.656 3.960 -0.003 0.000 0.220 88 G C 1.227 175.756 174.900 -0.619 0.000 1.145 88 G CA 1.732 46.314 45.100 -0.863 0.000 0.761 88 G HN 0.429 nan 8.290 nan 0.000 0.571 89 T N 1.194 115.516 114.554 -0.385 0.000 2.812 89 T HA 0.177 4.525 4.350 -0.003 0.000 0.264 89 T C 2.799 177.378 174.700 -0.200 0.000 1.042 89 T CA 1.275 63.321 62.100 -0.091 0.000 1.140 89 T CB -0.257 68.697 68.868 0.144 0.000 0.870 89 T HN 0.381 nan 8.240 nan 0.000 0.445 90 A N 0.981 123.678 122.820 -0.205 0.000 1.969 90 A HA 0.084 4.402 4.320 -0.003 0.000 0.218 90 A C 2.203 179.623 177.584 -0.272 0.000 1.169 90 A CA 0.922 52.804 52.037 -0.259 0.000 0.635 90 A CB -0.648 18.205 19.000 -0.244 0.000 0.810 90 A HN 0.516 nan 8.150 nan 0.000 0.445 91 I N -0.501 119.935 120.570 -0.223 0.000 2.353 91 I HA -0.186 3.982 4.170 -0.003 0.000 0.248 91 I C 2.832 178.723 176.117 -0.377 0.000 1.119 91 I CA 0.900 62.061 61.300 -0.232 0.000 1.417 91 I CB -0.183 37.821 38.000 0.007 0.000 1.078 91 I HN 0.336 nan 8.210 nan 0.000 0.421 92 A N 0.543 123.124 122.820 -0.398 0.000 1.968 92 A HA -0.168 4.150 4.320 -0.003 0.000 0.217 92 A C 2.310 179.461 177.584 -0.722 0.000 1.169 92 A CA 1.216 52.780 52.037 -0.788 0.000 0.638 92 A CB -0.370 18.101 19.000 -0.882 0.000 0.812 92 A HN 0.212 nan 8.150 nan 0.000 0.446 93 R N 0.336 120.478 120.500 -0.597 0.000 2.081 93 R HA -0.050 4.288 4.340 -0.003 0.000 0.235 93 R C -0.953 174.985 176.300 -0.603 0.000 1.131 93 R CA 1.911 57.620 56.100 -0.651 0.000 0.960 93 R CB -1.272 28.638 30.300 -0.650 0.000 0.856 93 R HN 0.416 nan 8.270 nan 0.000 0.436 94 P HA -0.158 nan 4.420 nan 0.000 0.216 94 P C 1.264 178.418 177.300 -0.244 0.000 1.150 94 P CA 0.882 63.800 63.100 -0.303 0.000 0.837 94 P CB -0.106 31.327 31.700 -0.444 0.000 0.786 95 L N -0.340 120.462 121.223 -0.702 0.000 2.017 95 L HA -0.122 4.216 4.340 -0.003 0.000 0.208 95 L C 2.396 179.044 176.870 -0.369 0.000 1.073 95 L CA 1.735 56.092 54.840 -0.805 0.000 0.745 95 L CB -1.396 39.820 42.059 -1.404 0.000 0.894 95 L HN -0.182 nan 8.230 nan 0.000 0.432 96 I N -0.219 120.126 120.570 -0.376 0.000 2.179 96 I HA -0.305 3.863 4.170 -0.003 0.000 0.242 96 I C 2.599 178.758 176.117 0.072 0.000 1.088 96 I CA 1.314 62.542 61.300 -0.121 0.000 1.357 96 I CB -0.695 37.169 38.000 -0.227 0.000 1.051 96 I HN 0.388 nan 8.210 nan 0.000 0.409 97 A N 0.653 123.447 122.820 -0.044 0.000 1.898 97 A HA -0.253 4.065 4.320 -0.003 0.000 0.216 97 A C 2.368 180.020 177.584 0.112 0.000 1.181 97 A CA 1.914 54.036 52.037 0.141 0.000 0.620 97 A CB -0.525 18.453 19.000 -0.037 0.000 0.819 97 A HN 0.366 nan 8.150 nan 0.000 0.442 98 K N -0.612 119.804 120.400 0.026 0.000 2.032 98 K HA -0.239 4.079 4.320 -0.003 0.000 0.209 98 K C 2.266 178.816 176.600 -0.083 0.000 1.048 98 K CA 1.858 58.123 56.287 -0.037 0.000 0.927 98 K CB -0.173 32.338 32.500 0.018 0.000 0.712 98 K HN 0.254 nan 8.250 nan 0.000 0.441 99 R N 1.181 121.623 120.500 -0.097 0.000 2.096 99 R HA -0.116 4.222 4.340 -0.003 0.000 0.235 99 R C 2.250 178.272 176.300 -0.463 0.000 1.127 99 R CA 1.808 57.786 56.100 -0.204 0.000 0.968 99 R CB -0.426 29.811 30.300 -0.105 0.000 0.861 99 R HN 0.436 nan 8.270 nan 0.000 0.440 100 Q N -0.441 119.053 119.800 -0.510 0.000 2.096 100 Q HA -0.134 4.204 4.340 -0.003 0.000 0.204 100 Q C 1.794 177.609 176.000 -0.309 0.000 0.982 100 Q CA 2.025 57.488 55.803 -0.566 0.000 0.850 100 Q CB 0.027 28.714 28.738 -0.086 0.000 0.901 100 Q HN 0.284 nan 8.270 nan 0.000 0.422 101 V N 1.087 120.908 119.914 -0.156 0.000 2.407 101 V HA -0.252 3.867 4.120 -0.003 0.000 0.248 101 V C 1.947 177.936 176.094 -0.175 0.000 1.055 101 V CA 2.106 64.322 62.300 -0.140 0.000 1.049 101 V CB -0.508 31.278 31.823 -0.062 0.000 0.662 101 V HN 0.404 nan 8.190 nan 0.000 0.455 102 E N -0.129 119.955 120.200 -0.192 0.000 2.077 102 E HA -0.176 4.172 4.350 -0.003 0.000 0.193 102 E C 2.172 178.636 176.600 -0.227 0.000 0.989 102 E CA 1.411 57.705 56.400 -0.176 0.000 0.800 102 E CB -0.173 29.437 29.700 -0.150 0.000 0.746 102 E HN 0.564 nan 8.360 nan 0.000 0.452 103 I N 1.004 121.362 120.570 -0.354 0.000 2.315 103 I HA -0.246 3.922 4.170 -0.003 0.000 0.248 103 I C 2.521 178.448 176.117 -0.316 0.000 1.117 103 I CA 0.822 61.841 61.300 -0.469 0.000 1.404 103 I CB -0.268 37.270 38.000 -0.770 0.000 1.071 103 I HN 0.080 nan 8.210 nan 0.000 0.419 104 A N 0.600 123.266 122.820 -0.256 0.000 1.877 104 A HA -0.232 4.086 4.320 -0.003 0.000 0.216 104 A C 2.206 179.714 177.584 -0.128 0.000 1.186 104 A CA 1.731 53.663 52.037 -0.174 0.000 0.620 104 A CB -0.601 18.294 19.000 -0.174 0.000 0.822 104 A HN 0.423 nan 8.150 nan 0.000 0.443 105 E N -0.462 119.661 120.200 -0.128 0.000 2.058 105 E HA -0.239 4.109 4.350 -0.003 0.000 0.194 105 E C 2.128 178.686 176.600 -0.070 0.000 0.997 105 E CA 1.534 57.880 56.400 -0.091 0.000 0.801 105 E CB -0.159 29.489 29.700 -0.086 0.000 0.746 105 E HN 0.646 nan 8.360 nan 0.000 0.450 106 K N 0.756 121.106 120.400 -0.082 0.000 2.063 106 K HA -0.185 4.133 4.320 -0.003 0.000 0.208 106 K C 1.690 178.281 176.600 -0.016 0.000 1.048 106 K CA 1.233 57.493 56.287 -0.045 0.000 0.928 106 K CB 0.163 32.632 32.500 -0.052 0.000 0.713 106 K HN -0.011 nan 8.250 nan 0.000 0.442 107 E N -0.579 119.603 120.200 -0.029 0.000 2.502 107 E HA -0.005 4.343 4.350 -0.003 0.000 0.194 107 E C 0.793 177.394 176.600 0.001 0.000 1.062 107 E CA 0.741 57.146 56.400 0.009 0.000 0.867 107 E CB 0.388 30.096 29.700 0.014 0.000 0.888 107 E HN 0.607 nan 8.360 nan 0.000 0.510 108 G N 1.712 110.501 108.800 -0.018 0.000 2.225 108 G HA2 -0.324 3.634 3.960 -0.003 0.000 0.267 108 G HA3 -0.324 3.634 3.960 -0.003 0.000 0.267 108 G C 0.452 175.344 174.900 -0.013 0.000 1.024 108 G CA 0.415 45.505 45.100 -0.017 0.000 0.784 108 G HN 0.469 nan 8.290 nan 0.000 0.507 109 A N -0.981 121.825 122.820 -0.023 0.000 2.425 109 A HA 0.646 4.964 4.320 -0.003 0.000 0.249 109 A C 1.084 178.645 177.584 -0.040 0.000 1.084 109 A CA 0.727 52.760 52.037 -0.007 0.000 0.781 109 A CB 0.409 19.398 19.000 -0.019 0.000 1.019 109 A HN 0.497 nan 8.150 nan 0.000 0.490 110 Q N 0.059 119.849 119.800 -0.017 0.000 2.356 110 Q HA 0.225 4.563 4.340 -0.003 0.000 0.205 110 Q C -1.164 174.606 176.000 -0.383 0.000 0.901 110 Q CA 0.851 56.549 55.803 -0.175 0.000 0.938 110 Q CB 0.198 28.823 28.738 -0.189 0.000 1.081 110 Q HN 0.722 nan 8.270 nan 0.000 0.517 111 Y N -0.453 119.773 120.300 -0.124 0.000 2.477 111 Y HA 0.567 5.115 4.550 -0.003 0.000 0.347 111 Y C -0.381 175.365 175.900 -0.256 0.000 0.981 111 Y CA -1.735 56.247 58.100 -0.197 0.000 1.033 111 Y CB 1.911 40.215 38.460 -0.260 0.000 1.245 111 Y HN -0.190 nan 8.280 nan 0.000 0.455 112 V N -0.310 119.497 119.914 -0.177 0.000 2.769 112 V HA 1.052 5.170 4.120 -0.003 0.000 0.312 112 V C -0.658 175.288 176.094 -0.247 0.000 1.061 112 V CA -1.012 61.112 62.300 -0.293 0.000 0.931 112 V CB 1.414 32.864 31.823 -0.622 0.000 1.010 112 V HN 0.943 nan 8.190 nan 0.000 0.433 113 A N 2.557 125.268 122.820 -0.182 0.000 2.498 113 A HA 1.027 5.345 4.320 -0.003 0.000 0.298 113 A C -0.867 176.638 177.584 -0.132 0.000 1.075 113 A CA -0.375 51.550 52.037 -0.187 0.000 0.714 113 A CB 1.675 20.539 19.000 -0.226 0.000 1.299 113 A HN 2.005 nan 8.150 nan 0.000 0.407 114 H N -1.922 116.994 119.070 -0.256 0.000 2.985 114 H HA 0.706 5.260 4.556 -0.003 0.000 0.360 114 H C 0.148 175.303 175.328 -0.288 0.000 1.221 114 H CA -0.269 55.525 56.048 -0.422 0.000 1.121 114 H CB 1.517 30.639 29.762 -1.067 0.000 1.854 114 H HN 0.735 nan 8.280 nan 0.000 0.551 115 G N -0.170 108.617 108.800 -0.021 0.000 3.774 115 G HA2 0.493 4.451 3.960 -0.003 0.000 0.287 115 G HA3 0.493 4.451 3.960 -0.003 0.000 0.287 115 G C 0.167 175.269 174.900 0.337 0.000 1.030 115 G CA 0.028 45.164 45.100 0.060 0.000 0.824 115 G HN 0.878 nan 8.290 nan 0.000 0.518 116 A N 0.992 124.093 122.820 0.469 0.000 2.425 116 A HA 0.555 4.874 4.320 -0.003 0.000 0.242 116 A C 1.146 178.916 177.584 0.309 0.000 1.077 116 A CA 0.404 52.648 52.037 0.346 0.000 0.781 116 A CB 0.024 19.191 19.000 0.278 0.000 1.020 116 A HN 0.619 nan 8.150 nan 0.000 0.494 117 T N -0.571 114.024 114.554 0.068 0.000 2.860 117 T HA 0.412 4.760 4.350 -0.003 0.000 0.299 117 T C 1.248 175.951 174.700 0.006 0.000 1.045 117 T CA -0.001 62.007 62.100 -0.154 0.000 1.071 117 T CB 1.127 69.825 68.868 -0.283 0.000 0.985 117 T HN 1.001 nan 8.240 nan 0.000 0.537 118 G N -0.072 108.717 108.800 -0.018 0.000 2.650 118 G HA2 0.040 3.998 3.960 -0.003 0.000 0.214 118 G HA3 0.040 3.998 3.960 -0.003 0.000 0.214 118 G C 0.974 175.890 174.900 0.027 0.000 1.136 118 G CA -0.199 44.942 45.100 0.069 0.000 0.789 118 G HN 0.739 nan 8.290 nan 0.000 0.536 119 K N 0.067 120.457 120.400 -0.016 0.000 2.536 119 K HA 0.261 4.579 4.320 -0.003 0.000 0.203 119 K C 0.890 177.486 176.600 -0.007 0.000 1.063 119 K CA -0.220 56.060 56.287 -0.011 0.000 1.063 119 K CB 1.539 34.025 32.500 -0.024 0.000 0.843 119 K HN 0.192 nan 8.250 nan 0.000 0.521 120 G N 0.079 108.877 108.800 -0.003 0.000 2.705 120 G HA2 0.099 4.057 3.960 -0.003 0.000 0.299 120 G HA3 0.099 4.057 3.960 -0.003 0.000 0.299 120 G C 0.212 175.122 174.900 0.016 0.000 1.315 120 G CA -0.426 44.676 45.100 0.003 0.000 1.045 120 G HN -0.054 nan 8.290 nan 0.000 0.517 121 N N -0.480 118.218 118.700 -0.002 0.000 2.395 121 N HA -0.033 4.705 4.740 -0.003 0.000 0.175 121 N C 1.354 176.819 175.510 -0.075 0.000 1.029 121 N CA 0.359 53.392 53.050 -0.028 0.000 0.897 121 N CB 0.221 38.626 38.487 -0.136 0.000 0.991 121 N HN 0.404 nan 8.380 nan 0.000 0.441 122 D N 1.558 121.915 120.400 -0.072 0.000 2.144 122 D HA -0.151 4.487 4.640 -0.003 0.000 0.199 122 D C 2.022 178.295 176.300 -0.045 0.000 0.984 122 D CA 0.737 54.673 54.000 -0.107 0.000 0.834 122 D CB -0.078 40.685 40.800 -0.061 0.000 0.955 122 D HN 0.549 nan 8.370 nan 0.000 0.465 123 Q N 0.404 120.215 119.800 0.020 0.000 2.181 123 Q HA -0.118 4.220 4.340 -0.003 0.000 0.205 123 Q C 2.030 178.014 176.000 -0.028 0.000 0.980 123 Q CA 1.314 57.115 55.803 -0.004 0.000 0.862 123 Q CB -0.409 28.414 28.738 0.141 0.000 0.905 123 Q HN 0.138 nan 8.270 nan 0.000 0.429 124 V N 1.301 121.204 119.914 -0.019 0.000 2.358 124 V HA -0.203 3.915 4.120 -0.003 0.000 0.246 124 V C 2.397 178.410 176.094 -0.134 0.000 1.047 124 V CA 2.065 64.349 62.300 -0.026 0.000 1.035 124 V CB -0.650 31.223 31.823 0.082 0.000 0.658 124 V HN 0.332 nan 8.190 nan 0.000 0.452 125 R N -0.739 119.642 120.500 -0.199 0.000 2.081 125 R HA -0.123 4.215 4.340 -0.003 0.000 0.235 125 R C 2.243 178.342 176.300 -0.335 0.000 1.131 125 R CA 1.756 57.681 56.100 -0.293 0.000 0.960 125 R CB -0.515 29.567 30.300 -0.365 0.000 0.856 125 R HN 0.405 nan 8.270 nan 0.000 0.436 126 F N 1.304 120.985 119.950 -0.449 0.000 2.046 126 F HA -0.182 4.343 4.527 -0.003 0.000 0.297 126 F C 2.343 177.598 175.800 -0.909 0.000 1.123 126 F CA 1.626 59.197 58.000 -0.714 0.000 1.199 126 F CB -0.296 38.192 39.000 -0.854 0.000 0.972 126 F HN 0.025 nan 8.300 nan 0.000 0.474 127 E N -0.061 119.943 120.200 -0.326 0.000 2.152 127 E HA -0.139 4.209 4.350 -0.003 0.000 0.192 127 E C 2.278 178.844 176.600 -0.056 0.000 0.983 127 E CA 0.835 57.146 56.400 -0.149 0.000 0.818 127 E CB -0.257 29.492 29.700 0.083 0.000 0.758 127 E HN 0.407 nan 8.360 nan 0.000 0.467 128 L N 0.592 121.756 121.223 -0.097 0.000 2.141 128 L HA -0.127 4.211 4.340 -0.003 0.000 0.209 128 L C 2.437 179.318 176.870 0.018 0.000 1.094 128 L CA 0.970 55.776 54.840 -0.058 0.000 0.763 128 L CB -0.434 41.486 42.059 -0.232 0.000 0.908 128 L HN 0.135 nan 8.230 nan 0.000 0.437 129 T N -1.344 113.194 114.554 -0.027 0.000 2.812 129 T HA -0.147 4.201 4.350 -0.003 0.000 0.264 129 T C 1.773 176.544 174.700 0.119 0.000 1.042 129 T CA 1.064 63.223 62.100 0.098 0.000 1.140 129 T CB -0.227 68.691 68.868 0.084 0.000 0.870 129 T HN 0.145 nan 8.240 nan 0.000 0.445 130 Y N 1.810 122.156 120.300 0.076 0.000 2.114 130 Y HA -0.056 4.492 4.550 -0.003 0.000 0.282 130 Y C 2.782 178.699 175.900 0.028 0.000 1.165 130 Y CA 0.197 58.321 58.100 0.042 0.000 1.148 130 Y CB -1.481 37.017 38.460 0.062 0.000 0.972 130 Y HN 0.212 nan 8.280 nan 0.000 0.504 131 A N -0.053 122.895 122.820 0.213 0.000 1.902 131 A HA -0.065 4.253 4.320 -0.003 0.000 0.217 131 A C 2.505 180.157 177.584 0.113 0.000 1.181 131 A CA 1.939 54.061 52.037 0.142 0.000 0.623 131 A CB -1.133 17.945 19.000 0.130 0.000 0.818 131 A HN 0.388 nan 8.150 nan 0.000 0.443 132 A N -0.863 122.032 122.820 0.125 0.000 1.968 132 A HA 0.148 4.466 4.320 -0.003 0.000 0.217 132 A C 2.087 179.703 177.584 0.054 0.000 1.169 132 A CA 1.347 53.458 52.037 0.123 0.000 0.638 132 A CB -0.323 18.802 19.000 0.209 0.000 0.812 132 A HN 0.458 nan 8.150 nan 0.000 0.446 133 L N -1.957 119.271 121.223 0.009 0.000 2.316 133 L HA 0.180 4.518 4.340 -0.003 0.000 0.207 133 L C 0.449 177.299 176.870 -0.032 0.000 1.070 133 L CA 0.413 55.213 54.840 -0.067 0.000 0.820 133 L CB 0.200 42.162 42.059 -0.162 0.000 0.992 133 L HN 0.376 nan 8.230 nan 0.000 0.466 134 N N -0.327 118.373 118.700 0.000 0.000 2.827 134 N HA 0.128 4.866 4.740 -0.003 0.000 0.240 134 N C -2.290 173.218 175.510 -0.002 0.000 1.352 134 N CA -1.080 51.961 53.050 -0.016 0.000 0.760 134 N CB 1.256 39.715 38.487 -0.047 0.000 1.426 134 N HN -0.183 nan 8.380 nan 0.000 0.561 135 P HA 0.003 nan 4.420 nan 0.000 0.234 135 P C 0.392 177.682 177.300 -0.017 0.000 1.167 135 P CA 0.581 63.691 63.100 0.016 0.000 0.763 135 P CB 0.500 32.216 31.700 0.027 0.000 0.835 136 N N -0.085 118.591 118.700 -0.039 0.000 2.409 136 N HA 0.019 4.757 4.740 -0.003 0.000 0.179 136 N C 0.928 176.372 175.510 -0.110 0.000 1.032 136 N CA 0.322 53.333 53.050 -0.064 0.000 0.898 136 N CB -0.119 38.332 38.487 -0.061 0.000 0.971 136 N HN 0.287 nan 8.380 nan 0.000 0.441 137 L N 1.770 122.921 121.223 -0.119 0.000 2.416 137 L HA 0.087 4.425 4.340 -0.003 0.000 0.272 137 L C 0.558 177.311 176.870 -0.195 0.000 1.161 137 L CA 0.138 54.866 54.840 -0.186 0.000 0.845 137 L CB 0.484 42.422 42.059 -0.203 0.000 1.119 137 L HN -0.177 nan 8.230 nan 0.000 0.464 138 K N 2.018 122.234 120.400 -0.307 0.000 2.174 138 K HA 0.483 4.802 4.320 -0.003 0.000 0.275 138 K C -0.921 175.616 176.600 -0.105 0.000 1.015 138 K CA -0.553 55.590 56.287 -0.241 0.000 0.933 138 K CB 1.758 33.964 32.500 -0.491 0.000 1.025 138 K HN 0.251 nan 8.250 nan 0.000 0.463 139 V N 4.662 124.572 119.914 -0.007 0.000 2.459 139 V HA 0.398 4.516 4.120 -0.003 0.000 0.295 139 V C -0.224 175.888 176.094 0.030 0.000 1.029 139 V CA -0.776 61.527 62.300 0.006 0.000 0.874 139 V CB 1.285 33.176 31.823 0.113 0.000 0.985 139 V HN 0.619 nan 8.190 nan 0.000 0.438 140 I N 3.619 124.158 120.570 -0.051 0.000 2.362 140 I HA 0.440 4.609 4.170 -0.003 0.000 0.289 140 I C -0.011 175.945 176.117 -0.269 0.000 0.994 140 I CA -0.067 61.161 61.300 -0.120 0.000 1.158 140 I CB 1.911 39.794 38.000 -0.194 0.000 1.315 140 I HN 0.611 nan 8.210 nan 0.000 0.451 141 S N 7.766 123.301 115.700 -0.274 0.000 2.395 141 S HA 0.415 4.883 4.470 -0.003 0.000 0.207 141 S C -1.993 172.377 174.600 -0.383 0.000 1.454 141 S CA -1.370 56.556 58.200 -0.457 0.000 1.211 141 S CB 0.834 63.862 63.200 -0.286 0.000 1.093 141 S HN 0.299 nan 8.310 nan 0.000 0.472 142 P HA -0.027 nan 4.420 nan 0.000 0.218 142 P C 0.405 177.213 177.300 -0.820 0.000 1.148 142 P CA 0.996 63.479 63.100 -1.029 0.000 0.822 142 P CB 0.015 30.509 31.700 -2.010 0.000 0.784 143 W N -0.214 120.827 121.300 -0.432 0.000 3.077 143 W HA 0.067 4.725 4.660 -0.003 0.000 0.245 143 W C 1.311 177.798 176.519 -0.052 0.000 1.316 143 W CA 0.097 57.355 57.345 -0.146 0.000 1.537 143 W CB -0.060 29.346 29.460 -0.090 0.000 1.131 143 W HN -0.053 nan 8.180 nan 0.000 0.695 144 K N -0.193 120.273 120.400 0.110 0.000 2.438 144 K HA 0.041 4.359 4.320 -0.003 0.000 0.205 144 K C -0.344 176.302 176.600 0.077 0.000 1.033 144 K CA -0.139 56.210 56.287 0.104 0.000 1.089 144 K CB 0.455 33.006 32.500 0.085 0.000 0.857 144 K HN -0.184 nan 8.250 nan 0.000 0.522 145 D N 1.600 122.034 120.400 0.056 0.000 2.317 145 D HA 0.138 4.776 4.640 -0.003 0.000 0.234 145 D C -1.941 174.435 176.300 0.127 0.000 1.112 145 D CA -2.489 51.562 54.000 0.086 0.000 0.840 145 D CB 1.849 42.698 40.800 0.082 0.000 1.078 145 D HN -0.192 nan 8.370 nan 0.000 0.486 146 P HA -0.154 nan 4.420 nan 0.000 0.216 146 P C 1.027 178.386 177.300 0.099 0.000 1.150 146 P CA 1.032 64.191 63.100 0.099 0.000 0.843 146 P CB 0.333 32.080 31.700 0.079 0.000 0.787 147 E N -1.477 118.804 120.200 0.135 0.000 2.072 147 E HA -0.186 4.162 4.350 -0.003 0.000 0.191 147 E C 1.807 178.464 176.600 0.096 0.000 0.985 147 E CA 0.720 57.203 56.400 0.137 0.000 0.801 147 E CB -0.577 29.262 29.700 0.231 0.000 0.750 147 E HN 0.121 nan 8.360 nan 0.000 0.452 148 F N 1.021 120.928 119.950 -0.072 0.000 2.186 148 F HA -0.075 4.450 4.527 -0.003 0.000 0.299 148 F C 1.842 177.535 175.800 -0.179 0.000 1.090 148 F CA 1.140 58.937 58.000 -0.339 0.000 1.307 148 F CB 0.023 38.582 39.000 -0.734 0.000 1.019 148 F HN 0.011 nan 8.300 nan 0.000 0.489 149 L N -0.339 120.971 121.223 0.144 0.000 2.141 149 L HA -0.169 4.169 4.340 -0.003 0.000 0.209 149 L C 2.739 179.625 176.870 0.027 0.000 1.094 149 L CA 0.989 55.931 54.840 0.170 0.000 0.763 149 L CB -1.080 41.104 42.059 0.207 0.000 0.908 149 L HN 0.229 nan 8.230 nan 0.000 0.437 150 A N 0.194 122.992 122.820 -0.037 0.000 1.873 150 A HA -0.246 4.072 4.320 -0.003 0.000 0.215 150 A C 2.393 179.852 177.584 -0.208 0.000 1.186 150 A CA 1.915 53.903 52.037 -0.081 0.000 0.616 150 A CB -0.416 18.551 19.000 -0.056 0.000 0.823 150 A HN 0.297 nan 8.150 nan 0.000 0.442 151 K N -1.593 118.567 120.400 -0.400 0.000 2.057 151 K HA -0.093 4.225 4.320 -0.003 0.000 0.207 151 K C -0.547 175.507 176.600 -0.911 0.000 1.049 151 K CA 1.071 56.899 56.287 -0.765 0.000 0.931 151 K CB -0.147 31.637 32.500 -1.194 0.000 0.714 151 K HN 0.370 nan 8.250 nan 0.000 0.440 152 F N 0.756 120.453 119.950 -0.422 0.000 2.366 152 F HA 0.276 4.801 4.527 -0.003 0.000 0.328 152 F C 1.153 176.917 175.800 -0.060 0.000 1.180 152 F CA -0.377 57.423 58.000 -0.333 0.000 1.232 152 F CB 0.744 39.335 39.000 -0.682 0.000 1.513 152 F HN -0.039 nan 8.300 nan 0.000 0.540 153 K N 0.861 121.289 120.400 0.047 0.000 2.211 153 K HA 0.414 4.732 4.320 -0.003 0.000 0.203 153 K C 1.149 177.803 176.600 0.091 0.000 1.050 153 K CA 1.213 57.540 56.287 0.066 0.000 0.945 153 K CB -0.519 31.988 32.500 0.011 0.000 0.732 153 K HN 0.687 nan 8.250 nan 0.000 0.451 154 G N -2.089 106.775 108.800 0.107 0.000 2.645 154 G HA2 0.411 4.369 3.960 -0.003 0.000 0.292 154 G HA3 0.411 4.369 3.960 -0.003 0.000 0.292 154 G C 0.121 175.088 174.900 0.111 0.000 1.415 154 G CA 0.031 45.183 45.100 0.087 0.000 0.785 154 G HN 0.085 nan 8.290 nan 0.000 0.483 155 R N -0.950 119.593 120.500 0.072 0.000 2.105 155 R HA -0.088 4.250 4.340 -0.003 0.000 0.239 155 R C 2.539 178.884 176.300 0.075 0.000 1.135 155 R CA 2.385 58.527 56.100 0.070 0.000 0.967 155 R CB -0.506 29.813 30.300 0.032 0.000 0.861 155 R HN 0.537 nan 8.270 nan 0.000 0.442 156 T N 0.944 115.535 114.554 0.061 0.000 2.759 156 T HA -0.146 4.202 4.350 -0.003 0.000 0.269 156 T C 1.057 175.812 174.700 0.092 0.000 1.042 156 T CA 1.642 63.778 62.100 0.061 0.000 1.140 156 T CB -0.283 68.609 68.868 0.040 0.000 0.864 156 T HN 0.342 nan 8.240 nan 0.000 0.455 157 D N 0.938 121.407 120.400 0.116 0.000 2.144 157 D HA 0.003 4.641 4.640 -0.003 0.000 0.200 157 D C 2.173 178.651 176.300 0.296 0.000 0.978 157 D CA 0.706 54.807 54.000 0.167 0.000 0.833 157 D CB -0.289 40.591 40.800 0.133 0.000 0.961 157 D HN 0.338 nan 8.370 nan 0.000 0.470 158 L N 0.652 122.013 121.223 0.230 0.000 2.017 158 L HA -0.149 4.189 4.340 -0.003 0.000 0.208 158 L C 2.491 179.448 176.870 0.145 0.000 1.073 158 L CA 0.622 55.519 54.840 0.094 0.000 0.745 158 L CB -0.255 41.805 42.059 0.000 0.000 0.894 158 L HN 0.032 nan 8.230 nan 0.000 0.432 159 I N 0.201 120.842 120.570 0.118 0.000 2.226 159 I HA -0.260 3.908 4.170 -0.003 0.000 0.245 159 I C 2.186 178.371 176.117 0.113 0.000 1.100 159 I CA 1.451 62.809 61.300 0.095 0.000 1.374 159 I CB -1.241 36.798 38.000 0.064 0.000 1.057 159 I HN 0.378 nan 8.210 nan 0.000 0.413 160 N N 0.368 119.147 118.700 0.132 0.000 2.188 160 N HA -0.227 4.511 4.740 -0.003 0.000 0.184 160 N C 1.882 177.491 175.510 0.164 0.000 1.018 160 N CA 1.068 54.190 53.050 0.121 0.000 0.858 160 N CB -0.683 37.867 38.487 0.106 0.000 0.989 160 N HN 0.386 nan 8.380 nan 0.000 0.426 161 Y N 1.594 121.962 120.300 0.114 0.000 2.181 161 Y HA -0.095 4.453 4.550 -0.003 0.000 0.288 161 Y C 2.288 178.247 175.900 0.099 0.000 1.146 161 Y CA 1.565 59.751 58.100 0.144 0.000 1.164 161 Y CB -0.436 38.206 38.460 0.303 0.000 0.982 161 Y HN 0.073 nan 8.280 nan 0.000 0.515 162 A N 0.379 123.306 122.820 0.180 0.000 1.908 162 A HA -0.230 4.088 4.320 -0.003 0.000 0.218 162 A C 2.276 179.859 177.584 -0.002 0.000 1.181 162 A CA 2.065 54.145 52.037 0.071 0.000 0.627 162 A CB -0.713 18.344 19.000 0.095 0.000 0.818 162 A HN 0.514 nan 8.150 nan 0.000 0.445 163 M N -0.999 118.611 119.600 0.017 0.000 2.077 163 M HA -0.137 4.341 4.480 -0.003 0.000 0.261 163 M C 2.184 178.464 176.300 -0.034 0.000 1.070 163 M CA 1.848 57.147 55.300 -0.001 0.000 1.125 163 M CB -1.143 31.466 32.600 0.016 0.000 1.339 163 M HN 0.680 nan 8.290 nan 0.000 0.409 164 E N 0.261 120.432 120.200 -0.049 0.000 2.085 164 E HA -0.211 4.137 4.350 -0.003 0.000 0.194 164 E C 1.205 177.721 176.600 -0.140 0.000 0.994 164 E CA 1.123 57.473 56.400 -0.083 0.000 0.801 164 E CB 0.255 29.910 29.700 -0.076 0.000 0.743 164 E HN 0.233 nan 8.360 nan 0.000 0.453 165 K N -0.892 119.372 120.400 -0.226 0.000 2.374 165 K HA 0.103 4.421 4.320 -0.003 0.000 0.196 165 K C 0.716 177.247 176.600 -0.115 0.000 1.023 165 K CA 0.677 56.828 56.287 -0.226 0.000 1.103 165 K CB 0.996 33.246 32.500 -0.417 0.000 0.848 165 K HN 0.279 nan 8.250 nan 0.000 0.528 166 G N 2.384 111.138 108.800 -0.077 0.000 2.225 166 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.264 166 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.264 166 G C 0.041 174.930 174.900 -0.019 0.000 1.060 166 G CA -0.138 44.940 45.100 -0.037 0.000 0.833 166 G HN 0.294 nan 8.290 nan 0.000 0.498 167 I N 1.115 121.678 120.570 -0.012 0.000 2.416 167 I HA 0.201 4.369 4.170 -0.003 0.000 0.288 167 I C -1.507 174.628 176.117 0.030 0.000 1.051 167 I CA -2.068 59.247 61.300 0.025 0.000 1.375 167 I CB 0.842 38.876 38.000 0.057 0.000 1.407 167 I HN -0.078 nan 8.210 nan 0.000 0.516 168 P HA 0.127 nan 4.420 nan 0.000 0.264 168 P C 0.240 177.562 177.300 0.036 0.000 1.183 168 P CA 0.190 63.309 63.100 0.032 0.000 0.763 168 P CB 0.314 32.036 31.700 0.037 0.000 0.807 175 R N 1.659 122.127 120.500 -0.054 0.000 2.664 175 R HA 0.438 4.776 4.340 -0.003 0.000 0.286 175 R C -2.466 173.711 176.300 -0.205 0.000 0.967 175 R CA -1.752 54.294 56.100 -0.090 0.000 0.933 175 R CB 0.971 31.288 30.300 0.028 0.000 1.146 175 R HN 0.113 nan 8.270 nan 0.000 0.468 176 P HA 0.160 nan 4.420 nan 0.000 0.244 176 P C -1.283 175.584 177.300 -0.721 0.000 1.632 176 P CA 0.091 62.872 63.100 -0.532 0.000 0.944 176 P CB 0.062 31.422 31.700 -0.567 0.000 1.569 177 Y N -1.623 118.652 120.300 -0.042 0.000 2.512 177 Y HA 0.416 4.965 4.550 -0.003 0.000 0.348 177 Y C 0.627 176.502 175.900 -0.042 0.000 0.990 177 Y CA -1.484 56.591 58.100 -0.041 0.000 1.033 177 Y CB 1.320 39.770 38.460 -0.017 0.000 1.259 177 Y HN -0.242 nan 8.280 nan 0.000 0.461 178 S N 1.904 117.668 115.700 0.107 0.000 2.499 178 S HA 0.430 4.898 4.470 -0.003 0.000 0.275 178 S C -0.773 173.828 174.600 0.003 0.000 1.257 178 S CA -0.374 57.841 58.200 0.025 0.000 1.050 178 S CB -0.033 63.163 63.200 -0.007 0.000 0.937 178 S HN 0.666 nan 8.310 nan 0.000 0.490 179 E N 3.010 123.192 120.200 -0.031 0.000 2.292 179 E HA 0.309 4.658 4.350 -0.003 0.000 0.272 179 E C -1.762 174.776 176.600 -0.103 0.000 0.881 179 E CA -0.787 55.545 56.400 -0.113 0.000 0.754 179 E CB 1.915 31.561 29.700 -0.089 0.000 1.201 179 E HN 0.650 nan 8.360 nan 0.000 0.425 180 D N 1.816 122.137 120.400 -0.131 0.000 2.375 180 D HA 0.215 4.853 4.640 -0.003 0.000 0.247 180 D C -1.296 174.966 176.300 -0.062 0.000 1.061 180 D CA -0.376 53.595 54.000 -0.048 0.000 0.834 180 D CB 1.277 42.108 40.800 0.052 0.000 1.247 180 D HN 0.352 nan 8.370 nan 0.000 0.489 181 E N 2.757 122.950 120.200 -0.013 0.000 2.275 181 E HA 0.461 4.810 4.350 -0.003 0.000 0.270 181 E C -1.266 175.370 176.600 0.060 0.000 0.882 181 E CA -0.696 55.704 56.400 0.001 0.000 0.758 181 E CB 0.975 30.625 29.700 -0.083 0.000 1.195 181 E HN 0.602 nan 8.360 nan 0.000 0.419 182 N N 2.600 121.397 118.700 0.161 0.000 3.344 182 N HA 0.115 4.853 4.740 -0.003 0.000 0.296 182 N C -0.106 175.565 175.510 0.268 0.000 1.571 182 N CA -0.773 52.381 53.050 0.172 0.000 0.844 182 N CB 0.065 38.633 38.487 0.135 0.000 1.718 182 N HN 0.417 nan 8.380 nan 0.000 0.589 183 L N -0.595 120.867 121.223 0.397 0.000 2.265 183 L HA 0.174 4.512 4.340 -0.003 0.000 0.215 183 L C 1.825 179.029 176.870 0.556 0.000 1.117 183 L CA 1.608 56.688 54.840 0.401 0.000 0.782 183 L CB -0.459 41.807 42.059 0.345 0.000 0.914 183 L HN 0.815 nan 8.230 nan 0.000 0.441 184 M N -2.098 117.795 119.600 0.489 0.000 2.447 184 M HA 0.080 4.558 4.480 -0.003 0.000 0.266 184 M C 0.315 176.954 176.300 0.566 0.000 1.120 184 M CA 0.799 56.356 55.300 0.429 0.000 1.166 184 M CB 0.114 32.784 32.600 0.118 0.000 1.349 184 M HN 0.541 nan 8.290 nan 0.000 0.463 185 H N -2.427 116.932 119.070 0.482 0.000 2.948 185 H HA 0.534 5.088 4.556 -0.003 0.000 0.315 185 H C -1.852 173.734 175.328 0.431 0.000 1.360 185 H CA -1.351 55.000 56.048 0.506 0.000 1.125 185 H CB 1.403 31.354 29.762 0.315 0.000 1.844 185 H HN 0.171 nan 8.280 nan 0.000 0.529 186 I N 2.657 123.381 120.570 0.257 0.000 2.498 186 I HA 0.412 4.580 4.170 -0.003 0.000 0.290 186 I C -0.798 175.002 176.117 -0.527 0.000 1.032 186 I CA -0.543 60.651 61.300 -0.177 0.000 1.073 186 I CB 1.823 39.791 38.000 -0.054 0.000 1.251 186 I HN 0.813 nan 8.210 nan 0.000 0.426 187 S N 5.862 121.134 115.700 -0.712 0.000 2.593 187 S HA 0.634 5.102 4.470 -0.003 0.000 0.297 187 S C -0.903 173.236 174.600 -0.769 0.000 1.112 187 S CA -0.602 57.221 58.200 -0.630 0.000 1.043 187 S CB 1.470 64.491 63.200 -0.299 0.000 1.054 187 S HN 0.679 nan 8.310 nan 0.000 0.516 188 H N 1.541 120.363 119.070 -0.413 0.000 2.840 188 H HA 0.539 5.093 4.556 -0.003 0.000 0.340 188 H C -0.612 174.499 175.328 -0.361 0.000 1.004 188 H CA -0.561 55.272 56.048 -0.358 0.000 1.288 188 H CB 1.716 31.169 29.762 -0.514 0.000 1.607 188 H HN 0.966 nan 8.280 nan 0.000 0.522 189 E N 1.699 121.844 120.200 -0.091 0.000 2.458 189 E HA 0.682 5.030 4.350 -0.003 0.000 0.278 189 E C -0.585 176.039 176.600 0.041 0.000 1.004 189 E CA -1.065 55.292 56.400 -0.070 0.000 0.823 189 E CB 2.336 31.984 29.700 -0.088 0.000 1.396 189 E HN 0.664 nan 8.360 nan 0.000 0.463 190 A N -0.187 122.650 122.820 0.028 0.000 6.365 190 A HA 0.143 4.461 4.320 -0.003 0.000 0.240 190 A C 1.066 178.706 177.584 0.093 0.000 2.238 190 A CA 1.350 53.410 52.037 0.038 0.000 0.699 190 A CB -2.433 16.574 19.000 0.013 0.000 0.959 190 A HN 2.400 nan 8.150 nan 0.000 0.362 191 G N -1.095 107.716 108.800 0.019 0.000 2.614 191 G HA2 -0.312 3.646 3.960 -0.003 0.000 0.303 191 G HA3 -0.312 3.646 3.960 -0.003 0.000 0.303 191 G C 0.736 175.617 174.900 -0.031 0.000 1.270 191 G CA 1.481 46.561 45.100 -0.034 0.000 0.988 191 G HN 1.665 nan 8.290 nan 0.000 0.551 192 K N -0.011 120.355 120.400 -0.057 0.000 2.209 192 K HA 0.116 4.434 4.320 -0.003 0.000 0.204 192 K C 2.593 179.083 176.600 -0.183 0.000 1.048 192 K CA 1.265 57.404 56.287 -0.246 0.000 0.940 192 K CB -0.231 31.965 32.500 -0.506 0.000 0.729 192 K HN 0.418 nan 8.250 nan 0.000 0.451 193 L N 0.592 121.840 121.223 0.042 0.000 2.362 193 L HA -0.147 4.191 4.340 -0.003 0.000 0.219 193 L C 2.452 179.337 176.870 0.025 0.000 1.134 193 L CA 0.739 55.613 54.840 0.057 0.000 0.807 193 L CB -0.397 41.645 42.059 -0.028 0.000 0.927 193 L HN 0.157 nan 8.230 nan 0.000 0.447 194 E N 0.015 120.219 120.200 0.006 0.000 2.160 194 E HA -0.227 4.121 4.350 -0.003 0.000 0.195 194 E C 0.761 177.368 176.600 0.011 0.000 0.991 194 E CA 0.863 57.265 56.400 0.003 0.000 0.810 194 E CB -0.316 29.378 29.700 -0.009 0.000 0.742 194 E HN 0.419 nan 8.360 nan 0.000 0.466 195 D N -0.294 120.115 120.400 0.014 0.000 2.352 195 D HA 0.123 4.761 4.640 -0.003 0.000 0.245 195 D C -1.979 174.362 176.300 0.069 0.000 1.224 195 D CA -2.471 51.551 54.000 0.037 0.000 0.879 195 D CB 1.505 42.328 40.800 0.037 0.000 1.057 195 D HN 0.126 nan 8.370 nan 0.000 0.491 196 P HA -0.003 nan 4.420 nan 0.000 0.231 196 P C 0.533 177.864 177.300 0.051 0.000 1.158 196 P CA 0.533 63.661 63.100 0.048 0.000 0.763 196 P CB 0.315 32.036 31.700 0.034 0.000 0.805 197 A N -1.523 121.334 122.820 0.061 0.000 2.238 197 A HA -0.014 4.304 4.320 -0.003 0.000 0.210 197 A C 0.773 178.401 177.584 0.073 0.000 1.179 197 A CA 0.105 52.173 52.037 0.053 0.000 0.827 197 A CB -1.260 17.766 19.000 0.044 0.000 0.856 197 A HN 0.200 nan 8.150 nan 0.000 0.488 198 H N 0.513 119.585 119.070 0.004 0.000 2.742 198 H HA 0.450 5.004 4.556 -0.003 0.000 0.302 198 H C -0.257 175.072 175.328 0.001 0.000 1.069 198 H CA -0.493 55.558 56.048 0.005 0.000 1.446 198 H CB -0.002 29.764 29.762 0.007 0.000 1.462 198 H HN 0.243 nan 8.280 nan 0.000 0.499 199 I N 8.191 128.485 120.570 -0.460 0.000 2.471 199 I HA 0.127 4.295 4.170 -0.003 0.000 0.286 199 I C -1.880 173.911 176.117 -0.544 0.000 1.079 199 I CA -1.919 59.164 61.300 -0.361 0.000 1.398 199 I CB 0.809 38.683 38.000 -0.210 0.000 1.403 199 I HN 0.596 nan 8.210 nan 0.000 0.530 200 P HA -0.007 nan 4.420 nan 0.000 0.267 200 P C -0.342 176.915 177.300 -0.072 0.000 1.205 200 P CA -0.158 62.847 63.100 -0.159 0.000 0.765 200 P CB 0.392 31.996 31.700 -0.160 0.000 0.828 201 D N 2.333 122.720 120.400 -0.022 0.000 2.449 201 D HA -0.101 4.537 4.640 -0.003 0.000 0.236 201 D C 1.214 177.564 176.300 0.084 0.000 1.149 201 D CA 0.130 54.152 54.000 0.037 0.000 0.878 201 D CB 0.865 41.715 40.800 0.083 0.000 1.198 201 D HN 0.337 nan 8.370 nan 0.000 0.446 202 E N 2.087 122.358 120.200 0.118 0.000 2.171 202 E HA -0.222 4.126 4.350 -0.003 0.000 0.197 202 E C 0.889 177.604 176.600 0.192 0.000 0.997 202 E CA 1.576 58.094 56.400 0.197 0.000 0.810 202 E CB -0.019 29.732 29.700 0.084 0.000 0.738 202 E HN 0.422 nan 8.360 nan 0.000 0.467 203 D N -0.673 119.783 120.400 0.094 0.000 2.309 203 D HA -0.109 4.530 4.640 -0.003 0.000 0.212 203 D C 1.774 178.066 176.300 -0.014 0.000 0.968 203 D CA 0.711 54.750 54.000 0.065 0.000 0.882 203 D CB -0.032 40.813 40.800 0.074 0.000 0.918 203 D HN 0.148 nan 8.370 nan 0.000 0.503 204 V N 0.456 120.262 119.914 -0.181 0.000 2.407 204 V HA -0.182 3.936 4.120 -0.003 0.000 0.248 204 V C 0.809 176.385 176.094 -0.862 0.000 1.055 204 V CA 0.864 62.780 62.300 -0.639 0.000 1.049 204 V CB -0.498 30.726 31.823 -0.998 0.000 0.662 204 V HN 0.050 nan 8.190 nan 0.000 0.455 205 F N 1.026 120.779 119.950 -0.329 0.000 2.456 205 F HA 0.319 4.844 4.527 -0.003 0.000 0.358 205 F C 1.350 177.131 175.800 -0.032 0.000 1.095 205 F CA 0.438 58.318 58.000 -0.199 0.000 1.216 205 F CB 0.956 39.900 39.000 -0.093 0.000 1.125 205 F HN 0.008 nan 8.300 nan 0.000 0.549 206 T N -1.598 113.113 114.554 0.263 0.000 3.016 206 T HA -0.012 4.336 4.350 -0.003 0.000 0.271 206 T C 0.923 175.811 174.700 0.313 0.000 0.968 206 T CA -0.200 62.047 62.100 0.244 0.000 0.891 206 T CB -0.118 68.875 68.868 0.209 0.000 1.149 206 T HN 0.668 nan 8.240 nan 0.000 0.524 207 W N 3.722 125.113 121.300 0.152 0.000 3.227 207 W HA 0.395 5.054 4.660 -0.003 0.000 0.246 207 W C 0.371 176.935 176.519 0.075 0.000 1.007 207 W CA 1.215 58.623 57.345 0.106 0.000 1.925 207 W CB -0.130 29.398 29.460 0.114 0.000 1.062 207 W HN 0.189 nan 8.180 nan 0.000 0.649 208 T N 1.562 116.240 114.554 0.208 0.000 2.897 208 T HA 0.418 4.766 4.350 -0.003 0.000 0.294 208 T C 0.349 175.052 174.700 0.005 0.000 1.004 208 T CA -0.225 61.863 62.100 -0.021 0.000 1.106 208 T CB 1.535 70.326 68.868 -0.128 0.000 0.949 208 T HN 0.297 nan 8.240 nan 0.000 0.520 209 V N 1.491 121.379 119.914 -0.042 0.000 3.051 209 V HA 0.527 4.645 4.120 -0.003 0.000 0.306 209 V C 0.567 176.574 176.094 -0.145 0.000 1.083 209 V CA -0.660 61.602 62.300 -0.063 0.000 1.104 209 V CB 0.280 32.072 31.823 -0.051 0.000 1.027 209 V HN 1.223 nan 8.190 nan 0.000 0.483 210 S N 2.276 117.880 115.700 -0.160 0.000 2.576 210 S HA 0.349 4.817 4.470 -0.003 0.000 0.276 210 S C -1.603 172.884 174.600 -0.189 0.000 1.339 210 S CA -0.612 57.453 58.200 -0.226 0.000 1.039 210 S CB 0.703 63.783 63.200 -0.200 0.000 0.902 210 S HN 0.731 nan 8.310 nan 0.000 0.516 211 P HA -0.179 nan 4.420 nan 0.000 0.217 211 P C 1.388 178.579 177.300 -0.181 0.000 1.151 211 P CA 1.395 64.374 63.100 -0.202 0.000 0.849 211 P CB 0.050 31.637 31.700 -0.189 0.000 0.787 212 K N -0.201 120.112 120.400 -0.145 0.000 2.147 212 K HA -0.139 4.179 4.320 -0.003 0.000 0.205 212 K C 1.267 177.809 176.600 -0.096 0.000 1.049 212 K CA 1.648 57.869 56.287 -0.110 0.000 0.936 212 K CB -0.719 31.729 32.500 -0.087 0.000 0.722 212 K HN 0.044 nan 8.250 nan 0.000 0.446 213 D N 0.088 120.430 120.400 -0.097 0.000 2.350 213 D HA 0.103 4.742 4.640 -0.003 0.000 0.213 213 D C 0.094 176.347 176.300 -0.079 0.000 1.031 213 D CA 0.401 54.357 54.000 -0.073 0.000 0.861 213 D CB 0.142 40.908 40.800 -0.057 0.000 0.926 213 D HN 0.291 nan 8.370 nan 0.000 0.520 214 A N 2.058 124.808 122.820 -0.117 0.000 2.366 214 A HA 0.384 4.702 4.320 -0.003 0.000 0.249 214 A C -2.178 175.340 177.584 -0.110 0.000 1.084 214 A CA -0.944 51.019 52.037 -0.124 0.000 0.794 214 A CB -0.134 18.757 19.000 -0.182 0.000 1.034 214 A HN -0.101 nan 8.150 nan 0.000 0.491 215 P HA 0.053 nan 4.420 nan 0.000 0.266 215 P C -0.585 176.714 177.300 -0.001 0.000 1.195 215 P CA 0.208 63.293 63.100 -0.024 0.000 0.768 215 P CB 0.414 32.114 31.700 0.001 0.000 0.838 216 D N 1.656 122.094 120.400 0.063 0.000 3.134 216 D HA 0.095 4.733 4.640 -0.003 0.000 0.248 216 D C -0.352 176.100 176.300 0.253 0.000 1.273 216 D CA 0.111 54.225 54.000 0.191 0.000 0.904 216 D CB -0.457 40.419 40.800 0.127 0.000 1.089 216 D HN 0.338 nan 8.370 nan 0.000 0.478 217 E N 0.483 120.840 120.200 0.262 0.000 2.335 217 E HA 0.137 4.485 4.350 -0.003 0.000 0.280 217 E C -0.948 175.784 176.600 0.221 0.000 0.918 217 E CA -0.796 55.705 56.400 0.167 0.000 0.765 217 E CB 1.311 31.063 29.700 0.087 0.000 1.218 217 E HN 0.273 nan 8.360 nan 0.000 0.425 218 E N 2.279 122.560 120.200 0.135 0.000 2.366 218 E HA 0.278 4.626 4.350 -0.003 0.000 0.266 218 E C -0.816 175.834 176.600 0.084 0.000 1.051 218 E CA -0.356 56.129 56.400 0.142 0.000 0.884 218 E CB 1.319 31.035 29.700 0.027 0.000 1.006 218 E HN 0.194 nan 8.360 nan 0.000 0.417 219 T N 3.300 117.901 114.554 0.079 0.000 2.795 219 T HA 0.357 4.705 4.350 -0.003 0.000 0.282 219 T C -0.271 174.457 174.700 0.048 0.000 0.980 219 T CA -0.580 61.551 62.100 0.053 0.000 1.012 219 T CB 0.422 69.311 68.868 0.034 0.000 0.936 219 T HN 0.344 nan 8.240 nan 0.000 0.457 220 L N 4.539 125.791 121.223 0.048 0.000 2.287 220 L HA 0.572 4.910 4.340 -0.003 0.000 0.287 220 L C -0.569 176.341 176.870 0.065 0.000 1.022 220 L CA -0.683 54.185 54.840 0.047 0.000 0.814 220 L CB 1.005 43.086 42.059 0.036 0.000 1.217 220 L HN 0.357 nan 8.230 nan 0.000 0.420 221 L N 3.106 124.370 121.223 0.069 0.000 2.346 221 L HA 0.535 4.873 4.340 -0.003 0.000 0.274 221 L C -0.383 176.542 176.870 0.093 0.000 1.007 221 L CA -0.591 54.307 54.840 0.097 0.000 0.818 221 L CB 2.427 44.544 42.059 0.097 0.000 1.284 221 L HN 0.558 nan 8.230 nan 0.000 0.424 222 E N 2.772 123.042 120.200 0.117 0.000 2.158 222 E HA 0.552 4.900 4.350 -0.003 0.000 0.271 222 E C -1.351 175.352 176.600 0.171 0.000 0.911 222 E CA -0.500 55.965 56.400 0.109 0.000 0.767 222 E CB 1.479 31.248 29.700 0.116 0.000 1.120 222 E HN 0.425 nan 8.360 nan 0.000 0.405 223 I N 4.564 125.208 120.570 0.122 0.000 2.406 223 I HA 0.292 4.460 4.170 -0.003 0.000 0.290 223 I C -0.215 175.933 176.117 0.053 0.000 0.999 223 I CA -0.700 60.658 61.300 0.098 0.000 1.124 223 I CB 1.318 39.351 38.000 0.056 0.000 1.289 223 I HN 0.478 nan 8.210 nan 0.000 0.441 224 H N 5.909 124.905 119.070 -0.124 0.000 2.472 224 H HA 0.538 5.093 4.556 -0.003 0.000 0.338 224 H C -1.248 173.947 175.328 -0.222 0.000 1.133 224 H CA -0.463 55.571 56.048 -0.023 0.000 1.216 224 H CB 2.126 31.891 29.762 0.006 0.000 1.497 224 H HN 0.321 nan 8.280 nan 0.000 0.500 225 F N 0.411 120.435 119.950 0.124 0.000 2.588 225 F HA 0.257 4.781 4.527 -0.003 0.000 0.314 225 F C 0.110 175.945 175.800 0.059 0.000 1.069 225 F CA -0.776 57.257 58.000 0.055 0.000 0.931 225 F CB 2.320 41.336 39.000 0.027 0.000 1.260 225 F HN 0.460 nan 8.300 nan 0.000 0.465 226 E N 1.749 122.075 120.200 0.210 0.000 2.244 226 E HA 0.282 4.630 4.350 -0.003 0.000 0.260 226 E C -0.878 175.771 176.600 0.081 0.000 0.884 226 E CA -0.504 55.974 56.400 0.131 0.000 0.777 226 E CB 0.664 30.423 29.700 0.099 0.000 1.197 226 E HN 0.693 nan 8.360 nan 0.000 0.416 227 N N 3.310 122.028 118.700 0.029 0.000 2.727 227 N HA -0.244 4.494 4.740 -0.003 0.000 0.249 227 N C 0.598 176.115 175.510 0.012 0.000 1.048 227 N CA 1.455 54.494 53.050 -0.018 0.000 0.714 227 N CB -1.310 37.159 38.487 -0.030 0.000 0.959 227 N HN 0.988 nan 8.380 nan 0.000 0.544 228 G N -1.242 107.597 108.800 0.063 0.000 2.179 228 G HA2 -0.318 3.640 3.960 -0.003 0.000 0.260 228 G HA3 -0.318 3.640 3.960 -0.003 0.000 0.260 228 G C 0.086 175.054 174.900 0.113 0.000 0.977 228 G CA 0.479 45.645 45.100 0.111 0.000 0.641 228 G HN 0.528 nan 8.290 nan 0.000 0.533 229 I N 1.773 122.398 120.570 0.092 0.000 2.354 229 I HA 0.341 4.509 4.170 -0.003 0.000 0.292 229 I C -2.236 173.785 176.117 -0.161 0.000 0.989 229 I CA -2.635 58.590 61.300 -0.124 0.000 1.188 229 I CB 2.035 39.997 38.000 -0.062 0.000 1.342 229 I HN -0.186 nan 8.210 nan 0.000 0.457 230 P HA -0.002 nan 4.420 nan 0.000 0.271 230 P C 0.576 177.720 177.300 -0.260 0.000 1.220 230 P CA 0.028 62.754 63.100 -0.624 0.000 0.768 230 P CB 0.806 32.138 31.700 -0.614 0.000 0.848 231 V N 0.338 120.150 119.914 -0.169 0.000 3.548 231 V HA 0.400 4.518 4.120 -0.003 0.000 0.279 231 V C 0.313 176.380 176.094 -0.045 0.000 1.446 231 V CA 0.433 62.708 62.300 -0.042 0.000 1.023 231 V CB -0.342 31.483 31.823 0.003 0.000 0.820 231 V HN 0.430 nan 8.190 nan 0.000 0.438 232 K N 0.251 120.609 120.400 -0.070 0.000 2.572 232 K HA 0.643 4.961 4.320 -0.003 0.000 0.263 232 K C -2.299 174.293 176.600 -0.013 0.000 0.932 232 K CA -0.409 55.823 56.287 -0.092 0.000 0.838 232 K CB 3.078 35.405 32.500 -0.289 0.000 1.366 232 K HN 0.002 nan 8.250 nan 0.000 0.425 233 V N 3.229 123.152 119.914 0.015 0.000 2.588 233 V HA 0.523 4.641 4.120 -0.003 0.000 0.304 233 V C -0.801 175.332 176.094 0.066 0.000 1.042 233 V CA -0.830 61.528 62.300 0.096 0.000 0.877 233 V CB 1.807 33.733 31.823 0.172 0.000 0.996 233 V HN 0.515 nan 8.190 nan 0.000 0.425 234 V N 3.726 123.709 119.914 0.115 0.000 2.540 234 V HA 0.473 4.591 4.120 -0.003 0.000 0.302 234 V C -0.154 176.015 176.094 0.124 0.000 1.035 234 V CA -0.803 61.545 62.300 0.080 0.000 0.873 234 V CB 2.077 33.954 31.823 0.091 0.000 0.992 234 V HN 0.866 nan 8.190 nan 0.000 0.428 235 N N 3.933 122.699 118.700 0.112 0.000 2.414 235 N HA 0.309 5.047 4.740 -0.003 0.000 0.256 235 N C 0.661 176.222 175.510 0.085 0.000 1.029 235 N CA -0.229 52.906 53.050 0.142 0.000 0.948 235 N CB 1.546 40.153 38.487 0.200 0.000 1.102 235 N HN 0.684 nan 8.380 nan 0.000 0.496 236 L N 3.173 124.443 121.223 0.078 0.000 2.376 236 L HA -0.019 4.319 4.340 -0.003 0.000 0.219 236 L C 1.875 178.771 176.870 0.043 0.000 1.133 236 L CA 0.835 55.708 54.840 0.054 0.000 0.816 236 L CB 0.030 42.118 42.059 0.048 0.000 0.933 236 L HN 0.476 nan 8.230 nan 0.000 0.449 237 K N -0.128 120.302 120.400 0.050 0.000 2.242 237 K HA -0.055 4.263 4.320 -0.003 0.000 0.200 237 K C 1.142 177.765 176.600 0.039 0.000 1.050 237 K CA 1.098 57.409 56.287 0.040 0.000 0.981 237 K CB 0.172 32.696 32.500 0.041 0.000 0.795 237 K HN 0.271 nan 8.250 nan 0.000 0.477 238 D N -1.429 119.001 120.400 0.050 0.000 2.469 238 D HA 0.073 4.711 4.640 -0.003 0.000 0.213 238 D C 1.029 177.345 176.300 0.026 0.000 1.135 238 D CA 0.597 54.622 54.000 0.042 0.000 0.834 238 D CB 0.717 41.551 40.800 0.057 0.000 1.009 238 D HN 0.183 nan 8.370 nan 0.000 0.507 239 G N 0.019 108.832 108.800 0.023 0.000 2.179 239 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.260 239 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.260 239 G C 0.458 175.339 174.900 -0.031 0.000 0.977 239 G CA 0.383 45.484 45.100 0.002 0.000 0.641 239 G HN 0.454 nan 8.290 nan 0.000 0.533 240 T N 0.711 115.235 114.554 -0.050 0.000 2.934 240 T HA 0.393 4.742 4.350 -0.003 0.000 0.306 240 T C 0.131 174.718 174.700 -0.188 0.000 1.042 240 T CA 1.226 63.225 62.100 -0.168 0.000 1.145 240 T CB 1.400 70.079 68.868 -0.315 0.000 0.982 240 T HN 0.592 nan 8.240 nan 0.000 0.544 241 E N 1.921 122.002 120.200 -0.199 0.000 2.278 241 E HA 0.376 4.724 4.350 -0.003 0.000 0.272 241 E C -1.274 175.232 176.600 -0.157 0.000 0.890 241 E CA -0.990 55.320 56.400 -0.150 0.000 0.770 241 E CB 0.745 30.390 29.700 -0.092 0.000 1.212 241 E HN 0.274 nan 8.360 nan 0.000 0.415 242 K N 2.694 123.017 120.400 -0.128 0.000 2.427 242 K HA 0.324 4.642 4.320 -0.003 0.000 0.252 242 K C 0.063 176.646 176.600 -0.029 0.000 0.931 242 K CA -0.601 55.642 56.287 -0.073 0.000 0.793 242 K CB 1.937 34.406 32.500 -0.051 0.000 1.211 242 K HN 0.744 nan 8.250 nan 0.000 0.426 243 T N -3.217 111.331 114.554 -0.010 0.000 2.964 243 T HA 0.021 4.369 4.350 -0.003 0.000 0.250 243 T C 0.418 175.146 174.700 0.047 0.000 0.982 243 T CA -0.009 62.093 62.100 0.004 0.000 0.959 243 T CB -0.002 68.857 68.868 -0.015 0.000 1.141 243 T HN 0.512 nan 8.240 nan 0.000 0.494 244 D N 3.700 124.131 120.400 0.052 0.000 2.455 244 D HA 0.172 4.810 4.640 -0.003 0.000 0.241 244 D C -1.145 175.226 176.300 0.118 0.000 1.138 244 D CA -1.684 52.360 54.000 0.074 0.000 0.877 244 D CB 1.352 42.189 40.800 0.061 0.000 1.187 244 D HN -0.004 nan 8.370 nan 0.000 0.451 245 P HA -0.146 nan 4.420 nan 0.000 0.216 245 P C 1.497 178.891 177.300 0.156 0.000 1.153 245 P CA 0.454 63.680 63.100 0.210 0.000 0.848 245 P CB 0.086 31.899 31.700 0.187 0.000 0.787 246 L N 0.620 121.896 121.223 0.089 0.000 2.017 246 L HA -0.126 4.213 4.340 -0.003 0.000 0.208 246 L C 2.285 179.259 176.870 0.172 0.000 1.073 246 L CA 1.948 56.850 54.840 0.104 0.000 0.745 246 L CB -1.456 40.642 42.059 0.066 0.000 0.894 246 L HN -0.115 nan 8.230 nan 0.000 0.432 247 E N -0.424 119.860 120.200 0.140 0.000 2.085 247 E HA -0.277 4.071 4.350 -0.003 0.000 0.194 247 E C 2.260 178.973 176.600 0.188 0.000 0.994 247 E CA 1.636 58.120 56.400 0.141 0.000 0.801 247 E CB -0.411 29.340 29.700 0.085 0.000 0.743 247 E HN 0.605 nan 8.360 nan 0.000 0.453 248 L N 0.188 121.529 121.223 0.197 0.000 2.046 248 L HA -0.168 4.170 4.340 -0.003 0.000 0.208 248 L C 2.327 179.360 176.870 0.273 0.000 1.077 248 L CA 1.205 56.181 54.840 0.227 0.000 0.747 248 L CB -0.173 42.010 42.059 0.206 0.000 0.896 248 L HN 0.062 nan 8.230 nan 0.000 0.432 249 F N 0.999 121.054 119.950 0.175 0.000 2.146 249 F HA -0.180 4.345 4.527 -0.003 0.000 0.298 249 F C 2.461 178.349 175.800 0.148 0.000 1.096 249 F CA 1.779 59.874 58.000 0.159 0.000 1.275 249 F CB -0.143 38.915 39.000 0.096 0.000 1.008 249 F HN 0.138 nan 8.300 nan 0.000 0.480 250 E N -1.003 119.351 120.200 0.257 0.000 2.118 250 E HA -0.295 4.053 4.350 -0.003 0.000 0.195 250 E C 2.031 178.715 176.600 0.140 0.000 0.992 250 E CA 1.548 58.067 56.400 0.199 0.000 0.804 250 E CB -0.640 29.197 29.700 0.228 0.000 0.741 250 E HN 0.547 nan 8.360 nan 0.000 0.458 251 Y N 1.588 121.910 120.300 0.036 0.000 2.181 251 Y HA -0.193 4.355 4.550 -0.003 0.000 0.288 251 Y C 2.059 177.935 175.900 -0.039 0.000 1.146 251 Y CA 1.272 59.381 58.100 0.014 0.000 1.164 251 Y CB -0.288 38.188 38.460 0.026 0.000 0.982 251 Y HN -0.059 nan 8.280 nan 0.000 0.515 252 L N -0.109 121.010 121.223 -0.173 0.000 2.046 252 L HA -0.277 4.061 4.340 -0.003 0.000 0.208 252 L C 2.199 178.853 176.870 -0.360 0.000 1.077 252 L CA 1.379 56.035 54.840 -0.307 0.000 0.747 252 L CB -0.709 41.189 42.059 -0.267 0.000 0.896 252 L HN 0.244 nan 8.230 nan 0.000 0.432 253 N N 0.234 118.727 118.700 -0.345 0.000 2.104 253 N HA -0.199 4.539 4.740 -0.003 0.000 0.190 253 N C 1.741 177.145 175.510 -0.177 0.000 1.024 253 N CA 1.369 54.266 53.050 -0.255 0.000 0.853 253 N CB -0.156 38.359 38.487 0.048 0.000 1.008 253 N HN 0.438 nan 8.380 nan 0.000 0.424 254 E N 0.125 120.259 120.200 -0.111 0.000 2.051 254 E HA -0.093 4.256 4.350 -0.003 0.000 0.192 254 E C 2.018 178.498 176.600 -0.199 0.000 0.991 254 E CA 0.928 57.280 56.400 -0.080 0.000 0.799 254 E CB -0.025 29.658 29.700 -0.029 0.000 0.748 254 E HN 0.067 nan 8.360 nan 0.000 0.449 255 V N 0.981 120.671 119.914 -0.373 0.000 2.295 255 V HA -0.202 3.916 4.120 -0.003 0.000 0.246 255 V C 2.356 178.308 176.094 -0.237 0.000 1.049 255 V CA 2.019 64.119 62.300 -0.334 0.000 1.024 255 V CB -1.028 30.519 31.823 -0.460 0.000 0.648 255 V HN 0.418 nan 8.190 nan 0.000 0.447 256 G N -0.342 108.299 108.800 -0.266 0.000 2.459 256 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.217 256 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.217 256 G C 1.783 176.525 174.900 -0.263 0.000 1.183 256 G CA 1.148 46.095 45.100 -0.254 0.000 0.776 256 G HN 0.611 nan 8.290 nan 0.000 0.552 257 A N 0.827 123.461 122.820 -0.311 0.000 1.902 257 A HA -0.007 4.311 4.320 -0.003 0.000 0.217 257 A C 2.298 179.796 177.584 -0.143 0.000 1.181 257 A CA 2.034 53.898 52.037 -0.290 0.000 0.623 257 A CB -0.381 18.426 19.000 -0.322 0.000 0.818 257 A HN 0.383 nan 8.150 nan 0.000 0.443 258 K N -0.155 120.183 120.400 -0.104 0.000 2.211 258 K HA -0.063 4.255 4.320 -0.003 0.000 0.204 258 K C 0.694 177.241 176.600 -0.089 0.000 1.047 258 K CA 1.296 57.543 56.287 -0.067 0.000 0.935 258 K CB -0.056 32.413 32.500 -0.052 0.000 0.728 258 K HN 0.416 nan 8.250 nan 0.000 0.452 259 N N -0.622 118.004 118.700 -0.122 0.000 2.204 259 N HA 0.060 4.798 4.740 -0.003 0.000 0.219 259 N C 0.244 175.657 175.510 -0.163 0.000 1.151 259 N CA 0.665 53.635 53.050 -0.133 0.000 0.867 259 N CB 1.655 40.075 38.487 -0.113 0.000 1.043 259 N HN 0.292 nan 8.380 nan 0.000 0.516 260 G N 0.739 109.439 108.800 -0.166 0.000 2.143 260 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.248 260 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.248 260 G C 0.021 174.813 174.900 -0.180 0.000 0.991 260 G CA 0.074 45.064 45.100 -0.183 0.000 0.689 260 G HN 0.169 nan 8.290 nan 0.000 0.522 261 V N -0.162 119.646 119.914 -0.176 0.000 2.546 261 V HA 0.676 4.795 4.120 -0.003 0.000 0.284 261 V C 1.525 177.519 176.094 -0.167 0.000 1.050 261 V CA 1.182 63.390 62.300 -0.153 0.000 0.981 261 V CB 1.189 32.925 31.823 -0.145 0.000 0.990 261 V HN 1.845 nan 8.190 nan 0.000 0.474 262 G N 4.176 112.909 108.800 -0.112 0.000 2.154 262 G HA2 -0.165 3.794 3.960 -0.003 0.000 0.186 262 G HA3 -0.165 3.794 3.960 -0.003 0.000 0.186 262 G C 0.137 175.039 174.900 0.002 0.000 1.000 262 G CA -0.471 44.579 45.100 -0.082 0.000 0.664 262 G HN 0.598 nan 8.290 nan 0.000 0.513 263 R N -0.432 120.071 120.500 0.005 0.000 2.390 263 R HA 0.691 5.029 4.340 -0.003 0.000 0.291 263 R C -0.515 175.871 176.300 0.143 0.000 1.070 263 R CA -0.357 55.807 56.100 0.106 0.000 1.014 263 R CB 1.338 31.622 30.300 -0.026 0.000 1.007 263 R HN 0.293 nan 8.270 nan 0.000 0.466 264 L N 1.899 123.269 121.223 0.244 0.000 2.464 264 L HA 0.383 4.721 4.340 -0.003 0.000 0.266 264 L C -1.739 175.282 176.870 0.252 0.000 0.965 264 L CA -0.445 54.541 54.840 0.242 0.000 0.833 264 L CB 2.207 44.450 42.059 0.306 0.000 1.296 264 L HN 0.538 nan 8.230 nan 0.000 0.405 265 D N 6.073 126.581 120.400 0.181 0.000 2.542 265 D HA 0.628 5.266 4.640 -0.003 0.000 0.252 265 D C -1.098 175.271 176.300 0.114 0.000 1.222 265 D CA -0.171 53.901 54.000 0.120 0.000 0.895 265 D CB 1.232 42.089 40.800 0.094 0.000 1.207 265 D HN 0.733 nan 8.370 nan 0.000 0.558 266 M N 0.978 120.652 119.600 0.123 0.000 2.644 266 M HA 0.587 5.065 4.480 -0.003 0.000 0.273 266 M C -1.851 174.503 176.300 0.090 0.000 1.253 266 M CA -0.931 54.436 55.300 0.111 0.000 0.852 266 M CB 2.071 34.758 32.600 0.144 0.000 1.708 266 M HN -0.093 nan 8.290 nan 0.000 0.471 267 V N 2.177 122.132 119.914 0.068 0.000 2.370 267 V HA 0.464 4.582 4.120 -0.003 0.000 0.283 267 V C -0.390 175.740 176.094 0.059 0.000 1.023 267 V CA -0.342 61.993 62.300 0.059 0.000 0.857 267 V CB 1.337 33.185 31.823 0.042 0.000 0.985 267 V HN 0.898 nan 8.190 nan 0.000 0.443 268 E N 4.439 124.687 120.200 0.080 0.000 2.221 268 E HA 0.444 4.792 4.350 -0.003 0.000 0.268 268 E C -1.031 175.631 176.600 0.103 0.000 0.933 268 E CA -1.007 55.447 56.400 0.091 0.000 0.809 268 E CB 1.651 31.440 29.700 0.147 0.000 1.190 268 E HN 0.526 nan 8.360 nan 0.000 0.406 269 N N 2.400 121.150 118.700 0.084 0.000 2.458 269 N HA 0.154 4.892 4.740 -0.003 0.000 0.270 269 N C -0.306 175.327 175.510 0.205 0.000 1.102 269 N CA -0.171 52.949 53.050 0.115 0.000 0.967 269 N CB 1.084 39.613 38.487 0.070 0.000 1.078 269 N HN 0.334 nan 8.380 nan 0.000 0.471 270 R N 0.817 121.468 120.500 0.252 0.000 2.583 270 R HA 0.178 4.516 4.340 -0.003 0.000 0.268 270 R C 0.906 177.480 176.300 0.456 0.000 1.101 270 R CA -0.521 55.818 56.100 0.398 0.000 1.180 270 R CB 0.609 31.073 30.300 0.275 0.000 1.128 270 R HN 0.478 nan 8.270 nan 0.000 0.568 271 F N 0.944 121.108 119.950 0.358 0.000 2.147 271 F HA 0.224 4.749 4.527 -0.003 0.000 0.291 271 F C 0.783 176.671 175.800 0.146 0.000 1.093 271 F CA 0.681 58.827 58.000 0.244 0.000 1.263 271 F CB 0.341 39.479 39.000 0.230 0.000 1.036 271 F HN 0.228 nan 8.300 nan 0.000 0.481 272 I N 1.166 121.799 120.570 0.104 0.000 2.307 272 I HA 0.475 4.643 4.170 -0.003 0.000 0.289 272 I C 0.413 176.560 176.117 0.049 0.000 1.021 272 I CA 0.168 61.454 61.300 -0.023 0.000 1.224 272 I CB 0.262 38.245 38.000 -0.030 0.000 1.376 272 I HN 0.412 nan 8.210 nan 0.000 0.470 273 G N 5.303 114.122 108.800 0.031 0.000 2.466 273 G HA2 -0.124 3.834 3.960 -0.003 0.000 0.316 273 G HA3 -0.124 3.834 3.960 -0.003 0.000 0.316 273 G C -0.191 174.751 174.900 0.070 0.000 1.270 273 G CA -0.426 44.703 45.100 0.048 0.000 0.982 273 G HN 0.445 nan 8.290 nan 0.000 0.506 274 I N -0.071 120.540 120.570 0.069 0.000 4.412 274 I HA 0.399 4.567 4.170 -0.003 0.000 0.236 274 I C 0.947 177.115 176.117 0.086 0.000 1.046 274 I CA 0.202 61.544 61.300 0.071 0.000 1.677 274 I CB 0.263 38.291 38.000 0.048 0.000 1.542 274 I HN 0.332 nan 8.210 nan 0.000 0.459 275 K N 0.365 120.807 120.400 0.070 0.000 2.385 275 K HA 0.639 4.957 4.320 -0.003 0.000 0.248 275 K C -1.146 175.495 176.600 0.068 0.000 0.955 275 K CA -0.424 55.906 56.287 0.071 0.000 0.816 275 K CB 2.597 35.128 32.500 0.050 0.000 1.250 275 K HN 0.111 nan 8.250 nan 0.000 0.434 276 S N 1.069 116.814 115.700 0.075 0.000 2.536 276 S HA 0.373 4.841 4.470 -0.003 0.000 0.271 276 S C -1.633 172.998 174.600 0.052 0.000 1.134 276 S CA -0.868 57.368 58.200 0.060 0.000 0.897 276 S CB 1.368 64.612 63.200 0.074 0.000 1.094 276 S HN 0.527 nan 8.310 nan 0.000 0.473 277 R N 2.344 122.859 120.500 0.026 0.000 2.265 277 R HA 0.639 4.977 4.340 -0.003 0.000 0.319 277 R C -0.047 176.226 176.300 -0.044 0.000 1.006 277 R CA -0.086 56.020 56.100 0.009 0.000 0.880 277 R CB 0.664 30.969 30.300 0.008 0.000 1.077 277 R HN 0.839 nan 8.270 nan 0.000 0.454 278 G N 1.439 110.195 108.800 -0.074 0.000 2.574 278 G HA2 0.546 4.504 3.960 -0.003 0.000 0.299 278 G HA3 0.546 4.504 3.960 -0.003 0.000 0.299 278 G C -1.595 173.066 174.900 -0.398 0.000 1.298 278 G CA -0.388 44.519 45.100 -0.322 0.000 0.952 278 G HN 0.374 nan 8.290 nan 0.000 0.477 279 V N 0.977 120.537 119.914 -0.591 0.000 2.531 279 V HA 0.532 4.650 4.120 -0.003 0.000 0.301 279 V C -1.357 174.463 176.094 -0.457 0.000 1.034 279 V CA -0.681 61.398 62.300 -0.369 0.000 0.865 279 V CB 1.074 32.682 31.823 -0.358 0.000 0.995 279 V HN 0.657 nan 8.190 nan 0.000 0.424 280 Y N 1.939 122.320 120.300 0.135 0.000 2.462 280 Y HA 0.602 5.150 4.550 -0.003 0.000 0.346 280 Y C 0.235 176.262 175.900 0.212 0.000 0.976 280 Y CA -0.951 57.239 58.100 0.149 0.000 1.044 280 Y CB 2.149 40.760 38.460 0.252 0.000 1.230 280 Y HN 0.562 nan 8.280 nan 0.000 0.455 281 E N 1.707 122.117 120.200 0.350 0.000 2.182 281 E HA 0.411 4.759 4.350 -0.003 0.000 0.258 281 E C -1.084 175.629 176.600 0.188 0.000 0.879 281 E CA -0.590 55.972 56.400 0.270 0.000 0.754 281 E CB 1.459 31.372 29.700 0.354 0.000 1.162 281 E HN 0.538 nan 8.360 nan 0.000 0.419 282 T N 3.730 118.308 114.554 0.040 0.000 3.504 282 T HA 0.162 4.510 4.350 -0.003 0.000 0.286 282 T C -1.971 172.595 174.700 -0.224 0.000 1.530 282 T CA -1.184 60.898 62.100 -0.029 0.000 1.652 282 T CB 0.638 69.519 68.868 0.021 0.000 0.895 282 T HN 0.254 nan 8.240 nan 0.000 0.674 283 P HA -0.084 nan 4.420 nan 0.000 0.214 283 P C 1.815 178.903 177.300 -0.353 0.000 1.162 283 P CA 1.169 63.995 63.100 -0.457 0.000 0.879 283 P CB -0.008 31.256 31.700 -0.728 0.000 0.786 284 G N 0.156 108.705 108.800 -0.418 0.000 2.394 284 G HA2 -0.127 3.831 3.960 -0.003 0.000 0.214 284 G HA3 -0.127 3.831 3.960 -0.003 0.000 0.214 284 G C 1.855 176.597 174.900 -0.263 0.000 1.176 284 G CA 1.050 45.866 45.100 -0.473 0.000 0.786 284 G HN 0.358 nan 8.290 nan 0.000 0.533 285 A N 0.309 123.053 122.820 -0.128 0.000 1.972 285 A HA 0.005 4.324 4.320 -0.003 0.000 0.219 285 A C 2.490 180.057 177.584 -0.028 0.000 1.169 285 A CA 2.370 54.438 52.037 0.051 0.000 0.635 285 A CB -0.911 17.984 19.000 -0.174 0.000 0.810 285 A HN 0.288 nan 8.150 nan 0.000 0.446 286 T N 0.547 115.031 114.554 -0.116 0.000 2.720 286 T HA -0.157 4.191 4.350 -0.003 0.000 0.268 286 T C 1.764 176.508 174.700 0.072 0.000 1.037 286 T CA 1.696 63.764 62.100 -0.053 0.000 1.144 286 T CB -0.462 68.359 68.868 -0.080 0.000 0.864 286 T HN 0.472 nan 8.240 nan 0.000 0.444 287 I N 0.461 121.053 120.570 0.037 0.000 2.142 287 I HA -0.152 4.016 4.170 -0.003 0.000 0.240 287 I C 2.330 178.570 176.117 0.205 0.000 1.078 287 I CA 0.947 62.294 61.300 0.079 0.000 1.343 287 I CB -0.405 37.594 38.000 -0.001 0.000 1.046 287 I HN 0.159 nan 8.210 nan 0.000 0.405 288 L N 0.105 121.499 121.223 0.284 0.000 2.046 288 L HA -0.197 4.141 4.340 -0.003 0.000 0.208 288 L C 2.219 179.402 176.870 0.522 0.000 1.077 288 L CA 1.848 56.942 54.840 0.424 0.000 0.747 288 L CB -0.676 41.695 42.059 0.521 0.000 0.896 288 L HN 0.299 nan 8.230 nan 0.000 0.432 289 W N -0.540 120.860 121.300 0.166 0.000 2.381 289 W HA -0.202 4.456 4.660 -0.003 0.000 0.301 289 W C 2.448 179.049 176.519 0.138 0.000 1.205 289 W CA 1.089 58.527 57.345 0.155 0.000 1.285 289 W CB -0.082 29.449 29.460 0.118 0.000 1.133 289 W HN 0.174 nan 8.180 nan 0.000 0.521 290 I N 0.276 121.047 120.570 0.334 0.000 2.179 290 I HA -0.294 3.874 4.170 -0.003 0.000 0.242 290 I C 2.624 178.823 176.117 0.137 0.000 1.088 290 I CA 1.474 62.888 61.300 0.189 0.000 1.357 290 I CB -0.852 37.232 38.000 0.140 0.000 1.051 290 I HN -0.160 nan 8.210 nan 0.000 0.409 291 A N -0.050 122.887 122.820 0.194 0.000 1.908 291 A HA -0.301 4.017 4.320 -0.003 0.000 0.218 291 A C 2.348 179.959 177.584 0.044 0.000 1.181 291 A CA 1.890 54.042 52.037 0.191 0.000 0.627 291 A CB -1.146 18.062 19.000 0.347 0.000 0.818 291 A HN 0.550 nan 8.150 nan 0.000 0.445 292 H N -0.424 118.597 119.070 -0.083 0.000 2.319 292 H HA -0.178 4.376 4.556 -0.003 0.000 0.299 292 H C 2.359 177.461 175.328 -0.377 0.000 1.092 292 H CA 2.131 57.873 56.048 -0.510 0.000 1.302 292 H CB -0.018 29.534 29.762 -0.350 0.000 1.373 292 H HN 0.380 nan 8.280 nan 0.000 0.497 293 R N 1.168 121.522 120.500 -0.244 0.000 2.105 293 R HA -0.137 4.201 4.340 -0.003 0.000 0.239 293 R C 2.010 178.166 176.300 -0.239 0.000 1.135 293 R CA 2.112 58.060 56.100 -0.253 0.000 0.967 293 R CB -0.893 29.358 30.300 -0.083 0.000 0.861 293 R HN 0.452 nan 8.270 nan 0.000 0.442 294 D N -0.848 119.452 120.400 -0.168 0.000 2.117 294 D HA -0.163 4.475 4.640 -0.003 0.000 0.197 294 D C 1.750 177.933 176.300 -0.195 0.000 0.987 294 D CA 1.196 55.113 54.000 -0.139 0.000 0.829 294 D CB -0.109 40.648 40.800 -0.070 0.000 0.961 294 D HN 0.233 nan 8.370 nan 0.000 0.460 295 L N 1.045 122.098 121.223 -0.283 0.000 2.046 295 L HA -0.106 4.232 4.340 -0.003 0.000 0.208 295 L C 1.872 178.551 176.870 -0.318 0.000 1.077 295 L CA 1.772 56.428 54.840 -0.307 0.000 0.747 295 L CB -0.624 41.171 42.059 -0.440 0.000 0.896 295 L HN 0.098 nan 8.230 nan 0.000 0.432 296 E N -0.670 119.274 120.200 -0.427 0.000 2.171 296 E HA -0.223 4.126 4.350 -0.003 0.000 0.197 296 E C 2.079 178.542 176.600 -0.228 0.000 0.997 296 E CA 0.955 57.137 56.400 -0.363 0.000 0.810 296 E CB -0.543 28.896 29.700 -0.434 0.000 0.738 296 E HN 0.709 nan 8.360 nan 0.000 0.467 297 G N 1.248 109.932 108.800 -0.193 0.000 2.469 297 G HA2 -0.266 3.693 3.960 -0.003 0.000 0.220 297 G HA3 -0.266 3.693 3.960 -0.003 0.000 0.220 297 G C 1.553 176.402 174.900 -0.084 0.000 1.136 297 G CA 0.560 45.586 45.100 -0.123 0.000 0.759 297 G HN 0.263 nan 8.290 nan 0.000 0.562 298 I N 0.759 121.274 120.570 -0.093 0.000 3.783 298 I HA 0.055 4.223 4.170 -0.003 0.000 0.310 298 I C 2.428 178.527 176.117 -0.029 0.000 1.274 298 I CA 1.405 62.685 61.300 -0.033 0.000 1.294 298 I CB 0.381 38.338 38.000 -0.072 0.000 1.051 298 I HN 0.335 nan 8.210 nan 0.000 0.435 299 T N -2.445 112.056 114.554 -0.088 0.000 2.999 299 T HA 0.215 4.563 4.350 -0.003 0.000 0.247 299 T C 0.788 175.428 174.700 -0.100 0.000 1.012 299 T CA -0.182 61.867 62.100 -0.085 0.000 1.048 299 T CB 0.128 68.928 68.868 -0.114 0.000 1.020 299 T HN 0.058 nan 8.240 nan 0.000 0.478 300 M N 2.769 122.291 119.600 -0.129 0.000 2.274 300 M HA 0.389 4.868 4.480 -0.003 0.000 0.344 300 M C -0.721 175.517 176.300 -0.104 0.000 1.161 300 M CA -0.565 54.653 55.300 -0.138 0.000 1.126 300 M CB 1.265 33.756 32.600 -0.181 0.000 1.522 300 M HN 0.154 nan 8.290 nan 0.000 0.461 301 D N 2.608 122.949 120.400 -0.099 0.000 2.424 301 D HA 0.007 4.645 4.640 -0.003 0.000 0.244 301 D C 0.978 177.234 176.300 -0.074 0.000 1.134 301 D CA 0.292 54.245 54.000 -0.079 0.000 0.881 301 D CB 0.998 41.753 40.800 -0.076 0.000 1.191 301 D HN 0.663 nan 8.370 nan 0.000 0.445 302 K N 2.252 122.617 120.400 -0.059 0.000 2.074 302 K HA -0.213 4.105 4.320 -0.003 0.000 0.209 302 K C 1.238 177.827 176.600 -0.019 0.000 1.048 302 K CA 1.294 57.557 56.287 -0.041 0.000 0.926 302 K CB 0.129 32.605 32.500 -0.039 0.000 0.713 302 K HN 0.479 nan 8.250 nan 0.000 0.444 303 E N 0.359 120.542 120.200 -0.028 0.000 2.107 303 E HA -0.111 4.238 4.350 -0.003 0.000 0.191 303 E C 2.173 178.770 176.600 -0.005 0.000 0.982 303 E CA 0.868 57.261 56.400 -0.011 0.000 0.809 303 E CB -0.201 29.480 29.700 -0.032 0.000 0.756 303 E HN 0.170 nan 8.360 nan 0.000 0.459 304 V N 1.919 121.803 119.914 -0.049 0.000 2.295 304 V HA -0.265 3.853 4.120 -0.003 0.000 0.246 304 V C 2.562 178.587 176.094 -0.114 0.000 1.049 304 V CA 2.009 64.257 62.300 -0.086 0.000 1.024 304 V CB -0.532 31.223 31.823 -0.114 0.000 0.648 304 V HN 0.263 nan 8.190 nan 0.000 0.447 305 M N -0.479 119.056 119.600 -0.107 0.000 2.108 305 M HA -0.264 4.214 4.480 -0.003 0.000 0.261 305 M C 2.243 178.475 176.300 -0.113 0.000 1.066 305 M CA 2.451 57.667 55.300 -0.140 0.000 1.107 305 M CB -0.418 32.110 32.600 -0.120 0.000 1.356 305 M HN 0.565 nan 8.290 nan 0.000 0.406 306 H N 0.164 119.170 119.070 -0.106 0.000 2.321 306 H HA -0.107 4.447 4.556 -0.003 0.000 0.300 306 H C 1.800 177.084 175.328 -0.073 0.000 1.087 306 H CA 2.274 58.275 56.048 -0.078 0.000 1.319 306 H CB -0.109 29.619 29.762 -0.056 0.000 1.379 306 H HN 0.399 nan 8.280 nan 0.000 0.501 307 L N -0.104 121.151 121.223 0.053 0.000 2.027 307 L HA -0.162 4.176 4.340 -0.003 0.000 0.206 307 L C 2.859 179.675 176.870 -0.090 0.000 1.074 307 L CA 1.159 56.010 54.840 0.018 0.000 0.745 307 L CB -0.426 41.651 42.059 0.030 0.000 0.898 307 L HN 0.277 nan 8.230 nan 0.000 0.433 308 R N 0.676 121.050 120.500 -0.210 0.000 2.083 308 R HA -0.194 4.144 4.340 -0.003 0.000 0.237 308 R C 1.708 177.829 176.300 -0.298 0.000 1.137 308 R CA 2.064 57.904 56.100 -0.433 0.000 0.951 308 R CB -0.631 29.279 30.300 -0.649 0.000 0.851 308 R HN 0.343 nan 8.270 nan 0.000 0.434 309 D N 0.264 120.513 120.400 -0.252 0.000 2.178 309 D HA -0.170 4.468 4.640 -0.003 0.000 0.201 309 D C 1.786 178.004 176.300 -0.137 0.000 0.980 309 D CA 0.783 54.669 54.000 -0.189 0.000 0.842 309 D CB -0.262 40.409 40.800 -0.214 0.000 0.948 309 D HN 0.192 nan 8.370 nan 0.000 0.472 310 M N 0.060 119.551 119.600 -0.181 0.000 2.213 310 M HA -0.108 4.370 4.480 -0.003 0.000 0.263 310 M C 1.467 177.778 176.300 0.020 0.000 1.062 310 M CA 1.210 56.452 55.300 -0.097 0.000 1.105 310 M CB -0.126 32.422 32.600 -0.087 0.000 1.385 310 M HN 0.026 nan 8.290 nan 0.000 0.417 311 L N -0.558 120.715 121.223 0.083 0.000 2.567 311 L HA 0.089 4.428 4.340 -0.003 0.000 0.225 311 L C 2.473 179.524 176.870 0.302 0.000 1.119 311 L CA 0.243 55.209 54.840 0.209 0.000 0.871 311 L CB -0.606 41.650 42.059 0.328 0.000 1.036 311 L HN 0.254 nan 8.230 nan 0.000 0.459 312 A N 1.103 124.070 122.820 0.246 0.000 1.933 312 A HA -0.072 4.246 4.320 -0.003 0.000 0.218 312 A C -0.179 177.573 177.584 0.281 0.000 1.175 312 A CA 1.303 53.526 52.037 0.310 0.000 0.628 312 A CB -1.447 17.651 19.000 0.163 0.000 0.814 312 A HN 0.243 nan 8.150 nan 0.000 0.444 313 P HA -0.174 nan 4.420 nan 0.000 0.215 313 P C 1.519 178.916 177.300 0.161 0.000 1.153 313 P CA 1.684 64.869 63.100 0.141 0.000 0.853 313 P CB 0.041 31.781 31.700 0.066 0.000 0.788 314 K N -0.551 119.940 120.400 0.151 0.000 2.057 314 K HA -0.153 4.165 4.320 -0.003 0.000 0.207 314 K C 1.882 178.566 176.600 0.140 0.000 1.049 314 K CA 1.427 57.786 56.287 0.120 0.000 0.931 314 K CB -1.478 31.073 32.500 0.086 0.000 0.714 314 K HN -0.020 nan 8.250 nan 0.000 0.440 315 F N 0.765 120.717 119.950 0.004 0.000 2.095 315 F HA -0.115 4.410 4.527 -0.003 0.000 0.298 315 F C 1.930 177.748 175.800 0.029 0.000 1.104 315 F CA 1.805 59.761 58.000 -0.073 0.000 1.232 315 F CB -0.764 38.180 39.000 -0.095 0.000 0.987 315 F HN 0.106 nan 8.300 nan 0.000 0.475 316 A N -0.232 122.704 122.820 0.193 0.000 1.933 316 A HA -0.228 4.090 4.320 -0.003 0.000 0.218 316 A C 2.268 179.963 177.584 0.185 0.000 1.175 316 A CA 1.691 53.828 52.037 0.167 0.000 0.628 316 A CB -1.031 18.158 19.000 0.314 0.000 0.814 316 A HN 0.577 nan 8.150 nan 0.000 0.444 317 E N 0.069 120.404 120.200 0.224 0.000 2.058 317 E HA -0.197 4.151 4.350 -0.003 0.000 0.194 317 E C 1.946 178.596 176.600 0.084 0.000 0.997 317 E CA 1.307 57.839 56.400 0.218 0.000 0.801 317 E CB -0.244 29.561 29.700 0.175 0.000 0.746 317 E HN 0.640 nan 8.360 nan 0.000 0.450 318 L N 0.635 121.865 121.223 0.013 0.000 2.042 318 L HA -0.222 4.116 4.340 -0.003 0.000 0.210 318 L C 2.635 179.497 176.870 -0.012 0.000 1.076 318 L CA 1.093 55.935 54.840 0.004 0.000 0.749 318 L CB -0.429 41.574 42.059 -0.093 0.000 0.893 318 L HN 0.252 nan 8.230 nan 0.000 0.432 319 I N -1.464 119.047 120.570 -0.099 0.000 2.142 319 I HA -0.354 3.814 4.170 -0.003 0.000 0.240 319 I C 2.579 178.673 176.117 -0.039 0.000 1.078 319 I CA 1.573 62.861 61.300 -0.021 0.000 1.343 319 I CB -0.451 37.524 38.000 -0.042 0.000 1.046 319 I HN 0.155 nan 8.210 nan 0.000 0.405 320 Y N 2.252 122.425 120.300 -0.212 0.000 2.165 320 Y HA -0.293 4.255 4.550 -0.003 0.000 0.286 320 Y C 2.297 178.009 175.900 -0.313 0.000 1.155 320 Y CA 1.869 59.768 58.100 -0.335 0.000 1.164 320 Y CB -0.216 37.812 38.460 -0.721 0.000 0.978 320 Y HN 0.208 nan 8.280 nan 0.000 0.513 321 N N -0.460 118.123 118.700 -0.195 0.000 2.457 321 N HA 0.055 4.793 4.740 -0.003 0.000 0.180 321 N C 1.329 176.509 175.510 -0.550 0.000 1.050 321 N CA 1.295 53.988 53.050 -0.595 0.000 0.906 321 N CB 0.035 38.008 38.487 -0.856 0.000 0.968 321 N HN 0.521 nan 8.380 nan 0.000 0.445 322 G N -0.532 108.056 108.800 -0.354 0.000 2.148 322 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.203 322 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.203 322 G C 0.006 174.698 174.900 -0.347 0.000 0.993 322 G CA -0.445 44.444 45.100 -0.352 0.000 0.661 322 G HN 0.265 nan 8.290 nan 0.000 0.518 323 F N 0.428 120.340 119.950 -0.065 0.000 2.798 323 F HA 0.364 4.889 4.527 -0.003 0.000 0.291 323 F C 1.808 177.583 175.800 -0.042 0.000 1.174 323 F CA -0.810 57.173 58.000 -0.028 0.000 1.392 323 F CB -0.118 38.839 39.000 -0.071 0.000 0.966 323 F HN 0.402 nan 8.300 nan 0.000 0.509 324 W N 0.025 121.245 121.300 -0.133 0.000 2.321 324 W HA -0.248 4.410 4.660 -0.003 0.000 0.306 324 W C 0.419 176.694 176.519 -0.407 0.000 1.217 324 W CA 1.829 58.964 57.345 -0.350 0.000 1.257 324 W CB -0.315 28.832 29.460 -0.522 0.000 1.145 324 W HN 0.109 nan 8.180 nan 0.000 0.509 325 F N 1.313 121.412 119.950 0.249 0.000 2.713 325 F HA 0.096 4.621 4.527 -0.003 0.000 0.294 325 F C 1.120 176.989 175.800 0.115 0.000 1.152 325 F CA 0.091 58.191 58.000 0.168 0.000 1.385 325 F CB -0.820 38.302 39.000 0.203 0.000 0.981 325 F HN -0.315 nan 8.300 nan 0.000 0.514 326 S N -0.004 115.820 115.700 0.206 0.000 2.646 326 S HA 0.362 4.830 4.470 -0.003 0.000 0.276 326 S C -1.558 173.092 174.600 0.083 0.000 1.222 326 S CA -1.264 57.040 58.200 0.174 0.000 1.014 326 S CB 1.618 64.928 63.200 0.184 0.000 0.991 326 S HN -0.072 nan 8.310 nan 0.000 0.533 327 P HA -0.159 nan 4.420 nan 0.000 0.217 327 P C 1.390 178.703 177.300 0.021 0.000 1.150 327 P CA 1.284 64.408 63.100 0.041 0.000 0.832 327 P CB -0.087 31.628 31.700 0.025 0.000 0.787 328 E N -0.082 120.094 120.200 -0.041 0.000 2.150 328 E HA -0.164 4.184 4.350 -0.003 0.000 0.193 328 E C 1.958 178.554 176.600 -0.006 0.000 0.985 328 E CA 0.971 57.328 56.400 -0.071 0.000 0.814 328 E CB -1.061 28.534 29.700 -0.175 0.000 0.752 328 E HN 0.147 nan 8.360 nan 0.000 0.466 329 M N 1.789 121.357 119.600 -0.052 0.000 2.132 329 M HA -0.103 4.375 4.480 -0.003 0.000 0.263 329 M C 1.827 178.076 176.300 -0.084 0.000 1.065 329 M CA 1.723 56.954 55.300 -0.115 0.000 1.122 329 M CB -0.127 32.329 32.600 -0.239 0.000 1.365 329 M HN 0.040 nan 8.290 nan 0.000 0.411 330 E N -0.925 119.257 120.200 -0.030 0.000 2.085 330 E HA -0.236 4.112 4.350 -0.003 0.000 0.194 330 E C 1.895 178.509 176.600 0.025 0.000 0.994 330 E CA 1.639 58.033 56.400 -0.009 0.000 0.801 330 E CB -0.595 29.124 29.700 0.032 0.000 0.743 330 E HN 0.606 nan 8.360 nan 0.000 0.453 331 F N 1.598 121.500 119.950 -0.080 0.000 2.069 331 F HA -0.220 4.305 4.527 -0.003 0.000 0.298 331 F C 1.972 177.713 175.800 -0.099 0.000 1.113 331 F CA 1.465 59.422 58.000 -0.071 0.000 1.214 331 F CB -0.151 38.812 39.000 -0.062 0.000 0.978 331 F HN -0.094 nan 8.300 nan 0.000 0.474 332 L N -0.239 121.011 121.223 0.044 0.000 2.056 332 L HA -0.217 4.121 4.340 -0.003 0.000 0.207 332 L C 2.536 179.185 176.870 -0.367 0.000 1.078 332 L CA 1.105 55.804 54.840 -0.234 0.000 0.749 332 L CB -0.782 41.083 42.059 -0.323 0.000 0.901 332 L HN 0.251 nan 8.230 nan 0.000 0.433 333 L N -0.318 120.763 121.223 -0.238 0.000 2.079 333 L HA -0.236 4.102 4.340 -0.003 0.000 0.210 333 L C 2.894 179.701 176.870 -0.105 0.000 1.081 333 L CA 1.151 55.893 54.840 -0.164 0.000 0.752 333 L CB -0.680 41.305 42.059 -0.124 0.000 0.896 333 L HN 0.261 nan 8.230 nan 0.000 0.433 334 A N 0.038 122.783 122.820 -0.124 0.000 1.892 334 A HA -0.278 4.040 4.320 -0.003 0.000 0.218 334 A C 2.503 180.023 177.584 -0.107 0.000 1.188 334 A CA 2.191 54.158 52.037 -0.117 0.000 0.631 334 A CB -0.835 18.074 19.000 -0.153 0.000 0.822 334 A HN 0.439 nan 8.150 nan 0.000 0.447 335 A N -1.594 121.150 122.820 -0.127 0.000 1.898 335 A HA 0.095 4.413 4.320 -0.003 0.000 0.216 335 A C 1.927 179.546 177.584 0.059 0.000 1.181 335 A CA 1.498 53.503 52.037 -0.054 0.000 0.620 335 A CB -0.652 18.316 19.000 -0.054 0.000 0.819 335 A HN 0.426 nan 8.150 nan 0.000 0.442 336 F N 0.142 119.950 119.950 -0.236 0.000 2.234 336 F HA -0.014 4.512 4.527 -0.003 0.000 0.299 336 F C 2.524 178.196 175.800 -0.213 0.000 1.087 336 F CA 0.797 58.631 58.000 -0.277 0.000 1.340 336 F CB -0.465 38.268 39.000 -0.445 0.000 1.031 336 F HN 0.147 nan 8.300 nan 0.000 0.500 337 R N 0.104 120.613 120.500 0.015 0.000 2.075 337 R HA -0.169 4.169 4.340 -0.003 0.000 0.232 337 R C 2.206 178.470 176.300 -0.061 0.000 1.126 337 R CA 1.314 57.394 56.100 -0.033 0.000 0.963 337 R CB -0.400 29.881 30.300 -0.032 0.000 0.858 337 R HN 0.074 nan 8.270 nan 0.000 0.435 338 K N 1.212 121.573 120.400 -0.066 0.000 2.063 338 K HA -0.104 4.214 4.320 -0.003 0.000 0.208 338 K C 1.780 178.316 176.600 -0.107 0.000 1.048 338 K CA 1.786 58.024 56.287 -0.082 0.000 0.928 338 K CB -0.390 32.061 32.500 -0.082 0.000 0.713 338 K HN 0.142 nan 8.250 nan 0.000 0.442 339 A N 0.286 123.028 122.820 -0.130 0.000 2.019 339 A HA -0.135 4.183 4.320 -0.003 0.000 0.219 339 A C 1.821 179.303 177.584 -0.170 0.000 1.164 339 A CA 1.369 53.301 52.037 -0.174 0.000 0.644 339 A CB -0.379 18.466 19.000 -0.259 0.000 0.805 339 A HN 0.395 nan 8.150 nan 0.000 0.449 340 Q N 0.391 120.107 119.800 -0.140 0.000 2.425 340 Q HA 0.049 4.387 4.340 -0.003 0.000 0.204 340 Q C -0.163 175.766 176.000 -0.119 0.000 0.933 340 Q CA 0.168 55.900 55.803 -0.118 0.000 0.939 340 Q CB -0.027 28.668 28.738 -0.072 0.000 1.044 340 Q HN 0.741 nan 8.270 nan 0.000 0.513 341 E N 1.599 121.723 120.200 -0.126 0.000 2.480 341 E HA -0.075 4.273 4.350 -0.003 0.000 0.258 341 E C -0.152 176.323 176.600 -0.208 0.000 0.984 341 E CA 0.098 56.409 56.400 -0.147 0.000 0.930 341 E CB -0.008 29.613 29.700 -0.132 0.000 0.936 341 E HN 0.293 nan 8.360 nan 0.000 0.466 342 N N 0.256 118.787 118.700 -0.281 0.000 2.778 342 N HA -0.199 4.539 4.740 -0.003 0.000 0.249 342 N C -0.582 174.787 175.510 -0.236 0.000 1.069 342 N CA 0.190 52.981 53.050 -0.431 0.000 0.831 342 N CB -0.939 37.170 38.487 -0.630 0.000 1.142 342 N HN 0.143 nan 8.380 nan 0.000 0.573 343 V N 1.484 121.298 119.914 -0.167 0.000 2.180 343 V HA 0.113 4.231 4.120 -0.003 0.000 0.238 343 V C 0.455 176.515 176.094 -0.057 0.000 1.337 343 V CA 0.802 63.014 62.300 -0.147 0.000 1.338 343 V CB 0.022 31.727 31.823 -0.196 0.000 1.431 343 V HN 0.158 nan 8.190 nan 0.000 0.498 344 T N 2.619 117.175 114.554 0.004 0.000 3.011 344 T HA 0.763 5.111 4.350 -0.003 0.000 0.303 344 T C 0.260 175.049 174.700 0.148 0.000 0.997 344 T CA 0.056 62.234 62.100 0.130 0.000 1.007 344 T CB 1.834 70.808 68.868 0.176 0.000 1.017 344 T HN 0.868 nan 8.240 nan 0.000 0.443 345 G N 2.373 111.273 108.800 0.167 0.000 2.351 345 G HA2 0.498 4.456 3.960 -0.003 0.000 0.279 345 G HA3 0.498 4.456 3.960 -0.003 0.000 0.279 345 G C -2.202 172.774 174.900 0.128 0.000 1.297 345 G CA -0.911 44.256 45.100 0.111 0.000 0.886 345 G HN 0.799 nan 8.290 nan 0.000 0.493 346 K N -1.305 119.120 120.400 0.041 0.000 2.502 346 K HA 0.809 5.127 4.320 -0.003 0.000 0.257 346 K C -1.570 175.029 176.600 -0.002 0.000 0.938 346 K CA -0.966 55.262 56.287 -0.099 0.000 0.819 346 K CB 2.828 35.013 32.500 -0.525 0.000 1.333 346 K HN 0.600 nan 8.250 nan 0.000 0.434 347 V N 1.376 121.313 119.914 0.038 0.000 2.656 347 V HA 0.367 4.485 4.120 -0.003 0.000 0.307 347 V C -0.732 175.389 176.094 0.045 0.000 1.051 347 V CA -0.717 61.615 62.300 0.054 0.000 0.893 347 V CB 2.138 34.028 31.823 0.111 0.000 0.999 347 V HN 0.920 nan 8.190 nan 0.000 0.426 348 T N 4.357 118.928 114.554 0.027 0.000 2.749 348 T HA 0.563 4.911 4.350 -0.003 0.000 0.287 348 T C -0.264 174.458 174.700 0.036 0.000 0.970 348 T CA -0.357 61.762 62.100 0.032 0.000 0.980 348 T CB 1.226 70.104 68.868 0.016 0.000 0.924 348 T HN 0.711 nan 8.240 nan 0.000 0.456 349 V N 1.205 121.149 119.914 0.049 0.000 2.555 349 V HA 0.802 4.921 4.120 -0.003 0.000 0.302 349 V C 0.140 176.258 176.094 0.040 0.000 1.038 349 V CA -0.938 61.389 62.300 0.046 0.000 0.887 349 V CB 1.822 33.681 31.823 0.060 0.000 0.991 349 V HN 0.753 nan 8.190 nan 0.000 0.434 350 S N 4.851 120.572 115.700 0.034 0.000 2.475 350 S HA 0.700 5.169 4.470 -0.003 0.000 0.281 350 S C -0.512 174.120 174.600 0.054 0.000 1.198 350 S CA -0.556 57.666 58.200 0.038 0.000 1.063 350 S CB -0.009 63.204 63.200 0.022 0.000 0.972 350 S HN 0.678 nan 8.310 nan 0.000 0.486 351 I N 5.488 126.095 120.570 0.062 0.000 2.389 351 I HA 0.445 4.613 4.170 -0.003 0.000 0.288 351 I C -1.256 174.936 176.117 0.124 0.000 0.999 351 I CA -0.774 60.561 61.300 0.058 0.000 1.129 351 I CB 1.555 39.559 38.000 0.007 0.000 1.288 351 I HN 0.740 nan 8.210 nan 0.000 0.444 352 Y N 6.161 126.440 120.300 -0.034 0.000 2.299 352 Y HA 0.219 4.767 4.550 -0.003 0.000 0.318 352 Y C -0.462 175.415 175.900 -0.039 0.000 1.205 352 Y CA -1.420 56.661 58.100 -0.033 0.000 1.106 352 Y CB 0.983 39.429 38.460 -0.023 0.000 1.246 352 Y HN 0.535 nan 8.280 nan 0.000 0.415 353 K N 5.141 125.186 120.400 -0.593 0.000 3.777 353 K HA -0.235 4.083 4.320 -0.003 0.000 0.276 353 K C 1.010 177.445 176.600 -0.276 0.000 0.877 353 K CA 1.401 57.370 56.287 -0.530 0.000 0.724 353 K CB -1.451 30.550 32.500 -0.832 0.000 1.589 353 K HN 1.478 nan 8.250 nan 0.000 0.444 354 G N -0.348 108.341 108.800 -0.185 0.000 2.241 354 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.244 354 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.244 354 G C -0.039 174.822 174.900 -0.066 0.000 0.998 354 G CA 0.174 45.199 45.100 -0.126 0.000 0.621 354 G HN 0.484 nan 8.290 nan 0.000 0.519 355 N N 0.273 118.955 118.700 -0.029 0.000 2.479 355 N HA 0.490 5.228 4.740 -0.003 0.000 0.285 355 N C -0.543 174.983 175.510 0.027 0.000 1.075 355 N CA 0.060 53.123 53.050 0.023 0.000 0.967 355 N CB 2.180 40.717 38.487 0.085 0.000 1.137 355 N HN 0.116 nan 8.380 nan 0.000 0.472 356 V N 2.956 122.885 119.914 0.026 0.000 2.357 356 V HA 0.287 4.405 4.120 -0.003 0.000 0.281 356 V C -0.350 175.767 176.094 0.039 0.000 1.015 356 V CA -0.608 61.711 62.300 0.032 0.000 0.827 356 V CB 0.995 32.836 31.823 0.029 0.000 1.018 356 V HN 0.600 nan 8.190 nan 0.000 0.432 357 M N 8.368 127.991 119.600 0.039 0.000 2.085 357 M HA 0.643 5.122 4.480 -0.003 0.000 0.309 357 M C -2.924 173.391 176.300 0.025 0.000 0.947 357 M CA -1.947 53.371 55.300 0.030 0.000 0.918 357 M CB 2.125 34.741 32.600 0.027 0.000 1.504 357 M HN 0.207 nan 8.290 nan 0.000 0.420 358 P HA 0.055 nan 4.420 nan 0.000 0.267 358 P C 0.235 177.534 177.300 -0.001 0.000 1.205 358 P CA -0.160 62.947 63.100 0.013 0.000 0.765 358 P CB 0.447 32.149 31.700 0.003 0.000 0.828 359 V N 0.642 120.554 119.914 -0.003 0.000 3.502 359 V HA 0.747 4.865 4.120 -0.003 0.000 0.288 359 V C 0.264 176.346 176.094 -0.021 0.000 1.461 359 V CA 0.342 62.634 62.300 -0.013 0.000 1.029 359 V CB -0.274 31.544 31.823 -0.010 0.000 0.843 359 V HN 0.532 nan 8.190 nan 0.000 0.438 360 A N 1.309 124.117 122.820 -0.020 0.000 2.599 360 A HA 0.907 5.225 4.320 -0.003 0.000 0.294 360 A C -0.969 176.602 177.584 -0.021 0.000 1.055 360 A CA -0.550 51.471 52.037 -0.027 0.000 0.683 360 A CB 1.749 20.739 19.000 -0.018 0.000 1.278 360 A HN 0.749 nan 8.150 nan 0.000 0.412 361 R N 0.197 120.681 120.500 -0.026 0.000 2.692 361 R HA 0.707 5.045 4.340 -0.003 0.000 0.269 361 R C -2.343 173.984 176.300 0.046 0.000 1.030 361 R CA -0.676 55.421 56.100 -0.006 0.000 0.882 361 R CB 0.721 30.992 30.300 -0.047 0.000 1.250 361 R HN 1.483 nan 8.270 nan 0.000 0.465 362 Y N -0.171 120.084 120.300 -0.074 0.000 2.482 362 Y HA 0.598 5.146 4.550 -0.003 0.000 0.334 362 Y C -1.708 174.181 175.900 -0.019 0.000 1.091 362 Y CA -0.352 57.717 58.100 -0.052 0.000 1.027 362 Y CB 2.420 40.852 38.460 -0.047 0.000 1.306 362 Y HN 0.921 nan 8.280 nan 0.000 0.446 363 S N 6.417 121.576 115.700 -0.901 0.000 2.547 363 S HA 0.500 4.968 4.470 -0.003 0.000 0.281 363 S C -2.469 171.567 174.600 -0.939 0.000 1.118 363 S CA -1.770 56.038 58.200 -0.653 0.000 0.947 363 S CB 1.806 64.869 63.200 -0.229 0.000 1.053 363 S HN 0.517 nan 8.310 nan 0.000 0.482 364 P HA 0.006 nan 4.420 nan 0.000 0.225 364 P C -0.240 176.746 177.300 -0.524 0.000 1.148 364 P CA 0.979 63.788 63.100 -0.485 0.000 0.779 364 P CB -0.177 31.258 31.700 -0.443 0.000 0.780 365 Y N 0.421 120.630 120.300 -0.152 0.000 2.883 365 Y HA 0.342 4.890 4.550 -0.003 0.000 0.385 365 Y C 0.983 176.820 175.900 -0.105 0.000 1.067 365 Y CA -0.349 57.690 58.100 -0.101 0.000 1.682 365 Y CB -0.272 38.139 38.460 -0.082 0.000 1.606 365 Y HN -0.044 nan 8.280 nan 0.000 0.508 366 S N -2.213 113.465 115.700 -0.038 0.000 2.607 366 S HA 0.299 4.768 4.470 -0.003 0.000 0.273 366 S C -0.018 174.548 174.600 -0.057 0.000 1.148 366 S CA -0.805 57.385 58.200 -0.017 0.000 0.833 366 S CB 1.261 64.489 63.200 0.046 0.000 1.130 366 S HN 0.067 nan 8.310 nan 0.000 0.470 367 L N 1.168 122.309 121.223 -0.137 0.000 2.551 367 L HA 0.183 4.521 4.340 -0.003 0.000 0.228 367 L C 1.325 178.040 176.870 -0.258 0.000 1.153 367 L CA 1.122 55.830 54.840 -0.220 0.000 0.851 367 L CB -2.118 39.762 42.059 -0.298 0.000 0.959 367 L HN 0.888 nan 8.230 nan 0.000 0.451 368 Y N -1.227 119.053 120.300 -0.034 0.000 2.544 368 Y HA 0.111 4.659 4.550 -0.004 0.000 0.286 368 Y C 1.674 177.594 175.900 0.034 0.000 1.141 368 Y CA 0.046 58.145 58.100 -0.003 0.000 1.299 368 Y CB -0.379 38.078 38.460 -0.005 0.000 1.030 368 Y HN 0.383 nan 8.280 nan 0.000 0.543 381 F N -0.379 119.537 119.950 -0.056 0.000 2.711 381 F HA 0.896 5.421 4.527 -0.002 0.000 0.313 381 F C -1.307 174.467 175.800 -0.044 0.000 1.141 381 F CA -1.521 56.447 58.000 -0.054 0.000 0.941 381 F CB 1.281 40.235 39.000 -0.076 0.000 1.349 381 F HN 0.142 nan 8.300 nan 0.000 0.464 382 D N 0.231 120.586 120.400 -0.075 0.000 2.592 382 D HA 0.579 5.217 4.640 -0.003 0.000 0.263 382 D C 0.484 176.758 176.300 -0.043 0.000 1.132 382 D CA -0.337 53.546 54.000 -0.195 0.000 0.996 382 D CB 1.200 41.939 40.800 -0.101 0.000 1.442 382 D HN 0.822 nan 8.370 nan 0.000 0.486 383 A N -0.309 122.470 122.820 -0.067 0.000 1.978 383 A HA -0.103 4.215 4.320 -0.003 0.000 0.220 383 A C 1.885 179.502 177.584 0.055 0.000 1.170 383 A CA 2.111 54.152 52.037 0.007 0.000 0.636 383 A CB -1.244 17.745 19.000 -0.017 0.000 0.810 383 A HN 0.636 nan 8.150 nan 0.000 0.448 384 T N 0.232 114.810 114.554 0.040 0.000 2.821 384 T HA -0.115 4.233 4.350 -0.003 0.000 0.267 384 T C 1.460 176.212 174.700 0.085 0.000 1.046 384 T CA 1.449 63.580 62.100 0.052 0.000 1.139 384 T CB -0.360 68.528 68.868 0.033 0.000 0.871 384 T HN 0.490 nan 8.240 nan 0.000 0.454 385 D N 1.215 121.684 120.400 0.114 0.000 2.117 385 D HA -0.043 4.595 4.640 -0.003 0.000 0.197 385 D C 2.439 178.842 176.300 0.172 0.000 0.987 385 D CA 0.972 55.059 54.000 0.145 0.000 0.829 385 D CB -0.420 40.492 40.800 0.186 0.000 0.961 385 D HN 0.264 nan 8.370 nan 0.000 0.460 386 S N 0.610 116.429 115.700 0.198 0.000 2.387 386 S HA -0.215 4.253 4.470 -0.003 0.000 0.230 386 S C 1.797 176.524 174.600 0.211 0.000 1.035 386 S CA 1.239 59.557 58.200 0.197 0.000 1.014 386 S CB -0.107 63.205 63.200 0.188 0.000 0.836 386 S HN 0.298 nan 8.310 nan 0.000 0.466 387 K N 1.007 121.495 120.400 0.148 0.000 2.026 387 K HA -0.101 4.217 4.320 -0.003 0.000 0.208 387 K C 2.299 178.969 176.600 0.117 0.000 1.048 387 K CA 1.432 57.788 56.287 0.114 0.000 0.929 387 K CB -0.643 31.903 32.500 0.077 0.000 0.713 387 K HN 0.364 nan 8.250 nan 0.000 0.439 388 G N 0.450 109.323 108.800 0.121 0.000 2.418 388 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.217 388 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.217 388 G C 1.346 176.324 174.900 0.129 0.000 1.158 388 G CA 0.701 45.861 45.100 0.101 0.000 0.771 388 G HN 0.396 nan 8.290 nan 0.000 0.545 389 F N 1.434 121.402 119.950 0.029 0.000 2.069 389 F HA -0.070 4.455 4.527 -0.003 0.000 0.298 389 F C 2.502 178.367 175.800 0.108 0.000 1.113 389 F CA 1.465 59.494 58.000 0.048 0.000 1.214 389 F CB -0.203 38.830 39.000 0.055 0.000 0.978 389 F HN 0.103 nan 8.300 nan 0.000 0.474 390 I N 0.328 121.038 120.570 0.233 0.000 2.226 390 I HA -0.352 3.816 4.170 -0.003 0.000 0.245 390 I C 2.037 178.170 176.117 0.027 0.000 1.100 390 I CA 1.349 62.716 61.300 0.111 0.000 1.374 390 I CB -0.664 37.424 38.000 0.145 0.000 1.057 390 I HN 0.193 nan 8.210 nan 0.000 0.413 391 N N 0.812 119.529 118.700 0.027 0.000 2.120 391 N HA -0.135 4.603 4.740 -0.003 0.000 0.188 391 N C 1.815 177.298 175.510 -0.045 0.000 1.024 391 N CA 1.276 54.325 53.050 -0.000 0.000 0.852 391 N CB -0.223 38.270 38.487 0.010 0.000 1.003 391 N HN 0.220 nan 8.380 nan 0.000 0.424 392 I N 0.975 121.486 120.570 -0.099 0.000 2.179 392 I HA -0.215 3.953 4.170 -0.003 0.000 0.242 392 I C 2.080 178.067 176.117 -0.217 0.000 1.088 392 I CA 1.294 62.491 61.300 -0.172 0.000 1.357 392 I CB -1.303 36.555 38.000 -0.238 0.000 1.051 392 I HN 0.270 nan 8.210 nan 0.000 0.409 393 H N 0.761 119.683 119.070 -0.247 0.000 2.387 393 H HA -0.019 4.535 4.556 -0.003 0.000 0.299 393 H C 2.201 177.444 175.328 -0.142 0.000 1.090 393 H CA 1.585 57.484 56.048 -0.247 0.000 1.332 393 H CB 0.043 29.585 29.762 -0.367 0.000 1.386 393 H HN 0.297 nan 8.280 nan 0.000 0.516 394 A N 0.980 123.808 122.820 0.014 0.000 1.969 394 A HA -0.076 4.242 4.320 -0.003 0.000 0.218 394 A C 2.697 180.280 177.584 -0.002 0.000 1.169 394 A CA 0.525 52.566 52.037 0.008 0.000 0.635 394 A CB -0.765 18.240 19.000 0.009 0.000 0.810 394 A HN 0.279 nan 8.150 nan 0.000 0.445 395 L N -0.746 120.465 121.223 -0.020 0.000 1.997 395 L HA -0.292 4.046 4.340 -0.003 0.000 0.216 395 L C 2.848 179.714 176.870 -0.006 0.000 1.074 395 L CA 2.235 57.064 54.840 -0.019 0.000 0.763 395 L CB -0.401 41.635 42.059 -0.038 0.000 0.890 395 L HN 0.539 nan 8.230 nan 0.000 0.434 396 R N 0.201 120.694 120.500 -0.012 0.000 2.115 396 R HA -0.152 4.187 4.340 -0.003 0.000 0.230 396 R C 2.217 178.533 176.300 0.027 0.000 1.111 396 R CA 1.162 57.262 56.100 -0.001 0.000 0.976 396 R CB -0.122 30.168 30.300 -0.017 0.000 0.870 396 R HN 0.364 nan 8.270 nan 0.000 0.445 397 L N 0.398 121.637 121.223 0.026 0.000 2.156 397 L HA -0.072 4.266 4.340 -0.003 0.000 0.208 397 L C 2.312 179.227 176.870 0.075 0.000 1.095 397 L CA 1.193 56.065 54.840 0.055 0.000 0.770 397 L CB -0.280 41.798 42.059 0.032 0.000 0.914 397 L HN 0.152 nan 8.230 nan 0.000 0.439 398 K N -0.163 120.262 120.400 0.042 0.000 2.097 398 K HA -0.114 4.204 4.320 -0.003 0.000 0.206 398 K C 2.077 178.696 176.600 0.033 0.000 1.049 398 K CA 1.040 57.345 56.287 0.031 0.000 0.933 398 K CB -0.202 32.307 32.500 0.016 0.000 0.717 398 K HN 0.095 nan 8.250 nan 0.000 0.442 399 V N 0.836 120.775 119.914 0.041 0.000 2.295 399 V HA -0.265 3.853 4.120 -0.003 0.000 0.246 399 V C 2.260 178.391 176.094 0.062 0.000 1.049 399 V CA 2.111 64.435 62.300 0.040 0.000 1.024 399 V CB -0.602 31.242 31.823 0.036 0.000 0.648 399 V HN 0.364 nan 8.190 nan 0.000 0.447 400 H N -0.050 119.014 119.070 -0.010 0.000 2.319 400 H HA -0.200 4.354 4.556 -0.003 0.000 0.299 400 H C 2.361 177.685 175.328 -0.007 0.000 1.092 400 H CA 2.355 58.398 56.048 -0.009 0.000 1.302 400 H CB -0.145 29.611 29.762 -0.010 0.000 1.373 400 H HN 0.338 nan 8.280 nan 0.000 0.497 401 Q N 0.625 120.399 119.800 -0.043 0.000 2.061 401 Q HA -0.133 4.205 4.340 -0.003 0.000 0.204 401 Q C 2.186 178.124 176.000 -0.104 0.000 0.984 401 Q CA 1.698 57.442 55.803 -0.099 0.000 0.846 401 Q CB -0.362 28.366 28.738 -0.016 0.000 0.902 401 Q HN 0.595 nan 8.270 nan 0.000 0.421 402 L N 0.323 121.512 121.223 -0.056 0.000 2.721 402 L HA -0.104 4.234 4.340 -0.003 0.000 0.241 402 L C 1.655 178.492 176.870 -0.056 0.000 1.168 402 L CA 0.048 54.863 54.840 -0.042 0.000 0.866 402 L CB 0.102 42.151 42.059 -0.018 0.000 0.996 402 L HN 0.029 nan 8.230 nan 0.000 0.451 403 V N -2.348 117.502 119.914 -0.106 0.000 3.431 403 V HA 0.044 4.162 4.120 -0.003 0.000 0.255 403 V C 1.997 177.995 176.094 -0.161 0.000 1.403 403 V CA 0.198 62.434 62.300 -0.107 0.000 1.101 403 V CB 0.455 32.232 31.823 -0.077 0.000 0.891 403 V HN 0.171 nan 8.190 nan 0.000 0.446 404 K N 1.231 121.469 120.400 -0.270 0.000 2.228 404 K HA -0.014 4.304 4.320 -0.003 0.000 0.202 404 K C 2.203 178.732 176.600 -0.117 0.000 1.051 404 K CA 1.312 57.462 56.287 -0.229 0.000 0.960 404 K CB -0.106 32.197 32.500 -0.328 0.000 0.743 404 K HN 0.501 nan 8.250 nan 0.000 0.458 405 K N 1.250 121.594 120.400 -0.093 0.000 2.288 405 K HA 0.019 4.337 4.320 -0.003 0.000 0.201 405 K C 1.215 177.806 176.600 -0.015 0.000 1.048 405 K CA 1.054 57.315 56.287 -0.044 0.000 0.956 405 K CB -0.875 31.605 32.500 -0.034 0.000 0.746 405 K HN 0.322 nan 8.250 nan 0.000 0.461 406 G N -0.559 108.230 108.800 -0.019 0.000 2.667 406 G HA2 0.304 4.262 3.960 -0.003 0.000 0.250 406 G HA3 0.304 4.262 3.960 -0.003 0.000 0.250 406 G C -0.059 174.881 174.900 0.065 0.000 1.212 406 G CA -0.214 44.901 45.100 0.025 0.000 0.874 406 G HN 0.508 nan 8.290 nan 0.000 0.561 407 Y N 0.681 120.968 120.300 -0.021 0.000 2.805 407 Y HA 0.072 4.620 4.550 -0.003 0.000 0.331 407 Y C 0.377 176.268 175.900 -0.016 0.000 1.241 407 Y CA 0.038 58.129 58.100 -0.016 0.000 1.546 407 Y CB 0.419 38.872 38.460 -0.012 0.000 1.248 407 Y HN 0.275 nan 8.280 nan 0.000 0.559 408 Q N 8.097 127.647 119.800 -0.416 0.000 2.368 408 Q HA 0.249 4.587 4.340 -0.003 0.000 0.256 408 Q C -0.063 175.501 176.000 -0.727 0.000 0.980 408 Q CA -0.486 55.060 55.803 -0.430 0.000 0.887 408 Q CB 1.166 29.785 28.738 -0.197 0.000 1.221 408 Q HN 0.809 nan 8.270 nan 0.000 0.458 409 R N 0.000 120.074 120.500 -0.709 0.000 2.786 409 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 409 R CA 0.000 55.769 56.100 -0.552 0.000 0.921 409 R CB 0.000 30.085 30.300 -0.358 0.000 0.687 409 R HN 0.000 nan 8.270 nan 0.000 0.535