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 1rzu_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNVLSVSSEI YPLIKTGGLA DVVGALPIAL EAHGVRTRTL IPGYPAVKAA DATA SEQUENCE VTDPVKCFEF TDLLGEKADL LEVQHERLDL LILDAPAYYE RSGGPYLGQT DATA SEQUENCE GKDYPDNWKR FAALSLAAAR IGAGVLPGWR PDMVHAHDWQ AAMTPVYMRY DATA SEQUENCE AETPEIPSLL TIHNIAFQGQ FGANIFSKLA LPAHAFGMEG IEYYNDVSFL DATA SEQUENCE KGGLQTATAL STVSPSYAEE ILTAEFGMGL EGVIGSRAHV LHGIVNGIDA DATA SEQUENCE DVWNPATDHL IHDNYSAANL KNRALNKKAV AEHFRIDDDG SPLFCVISRL DATA SEQUENCE TWQKGIDLMA EAVDEIVSLG GRLVVLGAGD VALEGALLAA ASRHHGRVGV DATA SEQUENCE AIGYNEPLSH LMQAGCDAII IPSRFEPCGL TQLYALRYGC IPVVARTGGL DATA SEQUENCE ADTVIDANHA ALASKAATGV QFSPVTLDGL KQAIRRTVRY YHDPKLWTQM DATA SEQUENCE QKLGMKSDVS WEKSAGLYAA LYSQLISK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.378 176.300 0.129 0.000 1.140 1 M CA 0.000 55.355 55.300 0.091 0.000 0.988 1 M CB 0.000 32.656 32.600 0.093 0.000 1.302 2 N N 1.205 119.959 118.700 0.090 0.000 2.342 2 N HA 0.777 5.516 4.740 -0.002 0.000 0.293 2 N C -1.723 173.847 175.510 0.101 0.000 1.026 2 N CA -0.407 52.755 53.050 0.188 0.000 0.857 2 N CB 2.897 41.424 38.487 0.066 0.000 1.256 2 N HN 0.526 nan 8.380 nan 0.000 0.484 3 V N 2.073 122.135 119.914 0.246 0.000 2.789 3 V HA 0.386 4.504 4.120 -0.002 0.000 0.311 3 V C -0.596 175.675 176.094 0.296 0.000 1.073 3 V CA -0.877 61.483 62.300 0.099 0.000 0.921 3 V CB 2.433 34.222 31.823 -0.056 0.000 1.009 3 V HN 0.445 nan 8.190 nan 0.000 0.426 4 L N 3.538 124.892 121.223 0.219 0.000 2.265 4 L HA 0.691 5.030 4.340 -0.002 0.000 0.289 4 L C 0.173 177.121 176.870 0.130 0.000 1.033 4 L CA 0.569 55.566 54.840 0.262 0.000 0.814 4 L CB 1.452 43.657 42.059 0.243 0.000 1.203 4 L HN 0.746 nan 8.230 nan 0.000 0.423 5 S N 4.026 119.787 115.700 0.102 0.000 2.578 5 S HA 0.849 5.317 4.470 -0.002 0.000 0.283 5 S C -0.925 173.719 174.600 0.073 0.000 1.195 5 S CA -0.507 57.740 58.200 0.079 0.000 1.050 5 S CB 1.010 64.254 63.200 0.075 0.000 1.012 5 S HN 0.483 nan 8.310 nan 0.000 0.511 6 V N 3.286 123.253 119.914 0.089 0.000 2.612 6 V HA 0.765 4.884 4.120 -0.002 0.000 0.301 6 V C -0.420 175.752 176.094 0.130 0.000 1.059 6 V CA -0.595 61.755 62.300 0.083 0.000 0.886 6 V CB 1.348 33.210 31.823 0.064 0.000 1.007 6 V HN 0.872 nan 8.190 nan 0.000 0.426 7 S N 2.313 118.060 115.700 0.078 0.000 2.547 7 S HA 0.413 4.881 4.470 -0.002 0.000 0.270 7 S C 0.690 175.297 174.600 0.013 0.000 1.150 7 S CA 0.180 58.407 58.200 0.044 0.000 0.850 7 S CB 2.172 65.369 63.200 -0.004 0.000 1.118 7 S HN 1.119 nan 8.310 nan 0.000 0.461 8 S N 1.536 117.231 115.700 -0.008 0.000 2.660 8 S HA 0.256 4.724 4.470 -0.002 0.000 0.223 8 S C 0.239 174.968 174.600 0.215 0.000 0.963 8 S CA 0.403 58.666 58.200 0.105 0.000 0.932 8 S CB -0.915 62.290 63.200 0.009 0.000 0.775 8 S HN 0.860 nan 8.310 nan 0.000 0.531 9 E N -0.410 119.846 120.200 0.093 0.000 2.403 9 E HA 0.652 5.000 4.350 -0.002 0.000 0.280 9 E C -1.526 175.069 176.600 -0.008 0.000 1.101 9 E CA -1.131 55.305 56.400 0.060 0.000 0.856 9 E CB 0.890 30.618 29.700 0.046 0.000 1.303 9 E HN 0.198 nan 8.360 nan 0.000 0.441 10 I N 1.642 122.210 120.570 -0.004 0.000 2.724 10 I HA 0.236 4.404 4.170 -0.002 0.000 0.284 10 I C -1.868 174.261 176.117 0.020 0.000 1.388 10 I CA -0.756 60.536 61.300 -0.014 0.000 1.081 10 I CB 1.310 39.288 38.000 -0.036 0.000 1.368 10 I HN 0.768 nan 8.210 nan 0.000 0.429 11 Y N 10.383 130.649 120.300 -0.056 0.000 2.497 11 Y HA 0.425 4.973 4.550 -0.002 0.000 0.334 11 Y C -1.793 174.090 175.900 -0.028 0.000 1.199 11 Y CA -0.845 57.236 58.100 -0.031 0.000 1.425 11 Y CB 0.958 39.404 38.460 -0.024 0.000 1.291 11 Y HN 0.354 nan 8.280 nan 0.000 0.562 12 P HA 0.108 nan 4.420 nan 0.000 0.262 12 P C 0.539 177.629 177.300 -0.350 0.000 1.651 12 P CA 0.323 62.738 63.100 -1.141 0.000 1.119 12 P CB 0.181 30.955 31.700 -1.543 0.000 1.552 13 L N -0.488 120.636 121.223 -0.165 0.000 2.044 13 L HA 0.115 4.454 4.340 -0.002 0.000 0.205 13 L C 1.386 178.206 176.870 -0.083 0.000 1.075 13 L CA 1.204 55.999 54.840 -0.076 0.000 0.747 13 L CB 0.031 42.072 42.059 -0.029 0.000 0.903 13 L HN 0.092 nan 8.230 nan 0.000 0.435 14 I N -0.466 120.060 120.570 -0.074 0.000 2.775 14 I HA 0.283 4.452 4.170 -0.002 0.000 0.295 14 I C -1.508 174.579 176.117 -0.050 0.000 1.287 14 I CA -0.476 60.760 61.300 -0.107 0.000 1.029 14 I CB 2.053 39.917 38.000 -0.227 0.000 1.282 14 I HN 0.016 nan 8.210 nan 0.000 0.426 15 K N 4.032 124.412 120.400 -0.033 0.000 2.550 15 K HA 0.478 4.797 4.320 -0.002 0.000 0.252 15 K C -0.430 176.190 176.600 0.034 0.000 0.943 15 K CA -0.052 56.256 56.287 0.035 0.000 0.806 15 K CB 1.783 34.352 32.500 0.116 0.000 1.289 15 K HN 0.707 nan 8.250 nan 0.000 0.435 16 T N -0.619 113.987 114.554 0.087 0.000 2.955 16 T HA 0.400 4.748 4.350 -0.002 0.000 0.251 16 T C 0.671 175.453 174.700 0.137 0.000 1.002 16 T CA 0.384 62.560 62.100 0.126 0.000 0.970 16 T CB 0.637 69.652 68.868 0.244 0.000 1.091 16 T HN 0.611 nan 8.240 nan 0.000 0.495 17 G N -0.435 108.443 108.800 0.131 0.000 2.619 17 G HA2 0.486 4.445 3.960 -0.002 0.000 0.305 17 G HA3 0.486 4.445 3.960 -0.002 0.000 0.305 17 G C 0.703 175.661 174.900 0.096 0.000 1.330 17 G CA -0.121 45.055 45.100 0.127 0.000 0.789 17 G HN 0.165 nan 8.290 nan 0.000 0.487 18 G N -0.345 108.516 108.800 0.101 0.000 2.516 18 G HA2 -0.139 3.819 3.960 -0.002 0.000 0.221 18 G HA3 -0.139 3.819 3.960 -0.002 0.000 0.221 18 G C 1.716 176.660 174.900 0.074 0.000 1.107 18 G CA 1.153 46.307 45.100 0.091 0.000 0.747 18 G HN 0.629 nan 8.290 nan 0.000 0.567 19 L N 0.442 121.684 121.223 0.031 0.000 2.021 19 L HA -0.182 4.157 4.340 -0.002 0.000 0.215 19 L C 3.138 179.898 176.870 -0.183 0.000 1.074 19 L CA 1.969 56.700 54.840 -0.182 0.000 0.760 19 L CB -0.367 41.583 42.059 -0.181 0.000 0.889 19 L HN 0.312 nan 8.230 nan 0.000 0.433 20 A N -0.597 122.186 122.820 -0.061 0.000 1.940 20 A HA -0.252 4.067 4.320 -0.002 0.000 0.219 20 A C 1.904 179.487 177.584 -0.002 0.000 1.176 20 A CA 1.973 53.997 52.037 -0.022 0.000 0.631 20 A CB -0.622 18.417 19.000 0.065 0.000 0.814 20 A HN 0.603 nan 8.150 nan 0.000 0.446 21 D N -0.411 119.989 120.400 0.001 0.000 2.149 21 D HA -0.062 4.577 4.640 -0.002 0.000 0.201 21 D C 2.056 178.317 176.300 -0.065 0.000 0.972 21 D CA 1.340 55.325 54.000 -0.024 0.000 0.835 21 D CB -0.092 40.703 40.800 -0.008 0.000 0.966 21 D HN 0.273 nan 8.370 nan 0.000 0.476 22 V N 1.116 121.013 119.914 -0.028 0.000 2.323 22 V HA -0.172 3.947 4.120 -0.002 0.000 0.244 22 V C 2.707 178.621 176.094 -0.301 0.000 1.041 22 V CA 0.909 63.164 62.300 -0.076 0.000 1.025 22 V CB -0.359 31.584 31.823 0.200 0.000 0.656 22 V HN 0.025 nan 8.190 nan 0.000 0.451 23 V N 1.045 120.759 119.914 -0.333 0.000 2.407 23 V HA -0.165 3.953 4.120 -0.002 0.000 0.248 23 V C 2.552 178.493 176.094 -0.255 0.000 1.055 23 V CA 2.166 64.215 62.300 -0.417 0.000 1.049 23 V CB -1.247 30.288 31.823 -0.481 0.000 0.662 23 V HN 0.621 nan 8.190 nan 0.000 0.455 24 G N -1.059 107.640 108.800 -0.169 0.000 2.464 24 G HA2 0.027 3.986 3.960 -0.002 0.000 0.217 24 G HA3 0.027 3.986 3.960 -0.002 0.000 0.217 24 G C 1.548 176.341 174.900 -0.179 0.000 1.138 24 G CA 0.904 45.951 45.100 -0.088 0.000 0.793 24 G HN 0.597 nan 8.290 nan 0.000 0.539 25 A N -0.080 122.506 122.820 -0.389 0.000 2.014 25 A HA 0.395 4.713 4.320 -0.002 0.000 0.210 25 A C 2.117 179.278 177.584 -0.705 0.000 1.188 25 A CA 0.644 52.293 52.037 -0.647 0.000 0.731 25 A CB -0.216 18.074 19.000 -1.184 0.000 0.858 25 A HN 0.282 nan 8.150 nan 0.000 0.464 26 L N 0.937 121.745 121.223 -0.693 0.000 2.012 26 L HA -0.057 4.282 4.340 -0.002 0.000 0.210 26 L C -0.873 175.874 176.870 -0.205 0.000 1.073 26 L CA 2.564 57.130 54.840 -0.457 0.000 0.748 26 L CB -1.131 40.678 42.059 -0.416 0.000 0.891 26 L HN 0.169 nan 8.230 nan 0.000 0.431 27 P HA -0.156 nan 4.420 nan 0.000 0.215 27 P C 2.095 179.373 177.300 -0.037 0.000 1.157 27 P CA 1.743 64.813 63.100 -0.050 0.000 0.868 27 P CB -0.052 31.613 31.700 -0.058 0.000 0.788 28 I N -0.243 120.279 120.570 -0.080 0.000 2.099 28 I HA -0.269 3.900 4.170 -0.002 0.000 0.239 28 I C 2.436 178.551 176.117 -0.005 0.000 1.066 28 I CA 1.768 63.041 61.300 -0.045 0.000 1.324 28 I CB -1.172 36.792 38.000 -0.059 0.000 1.037 28 I HN -0.097 nan 8.210 nan 0.000 0.401 29 A N 0.835 123.652 122.820 -0.005 0.000 1.978 29 A HA -0.181 4.138 4.320 -0.002 0.000 0.220 29 A C 2.308 179.985 177.584 0.155 0.000 1.170 29 A CA 1.483 53.577 52.037 0.095 0.000 0.636 29 A CB -0.954 18.156 19.000 0.183 0.000 0.810 29 A HN 0.440 nan 8.150 nan 0.000 0.448 30 L N -0.542 120.764 121.223 0.138 0.000 2.353 30 L HA -0.166 4.173 4.340 -0.002 0.000 0.220 30 L C 2.265 179.238 176.870 0.171 0.000 1.133 30 L CA 0.971 55.940 54.840 0.214 0.000 0.798 30 L CB -0.396 41.767 42.059 0.172 0.000 0.922 30 L HN 0.507 nan 8.230 nan 0.000 0.445 31 E N -0.044 120.209 120.200 0.088 0.000 2.268 31 E HA -0.170 4.179 4.350 -0.002 0.000 0.195 31 E C 2.097 178.698 176.600 0.001 0.000 0.995 31 E CA 0.869 57.299 56.400 0.050 0.000 0.836 31 E CB -0.022 29.693 29.700 0.025 0.000 0.763 31 E HN 0.511 nan 8.360 nan 0.000 0.491 32 A N 0.717 123.493 122.820 -0.073 0.000 2.167 32 A HA -0.086 4.233 4.320 -0.002 0.000 0.214 32 A C 1.159 178.504 177.584 -0.398 0.000 1.151 32 A CA 0.601 52.493 52.037 -0.242 0.000 0.735 32 A CB -0.147 18.651 19.000 -0.337 0.000 0.802 32 A HN 0.237 nan 8.150 nan 0.000 0.467 33 H N -1.248 117.856 119.070 0.058 0.000 2.528 33 H HA 0.303 4.858 4.556 -0.002 0.000 0.282 33 H C 1.319 176.685 175.328 0.064 0.000 1.097 33 H CA 0.370 56.452 56.048 0.056 0.000 1.121 33 H CB 0.112 29.907 29.762 0.054 0.000 1.590 33 H HN 0.561 nan 8.280 nan 0.000 0.553 34 G N 1.238 110.108 108.800 0.116 0.000 2.137 34 G HA2 -0.263 3.695 3.960 -0.002 0.000 0.237 34 G HA3 -0.263 3.695 3.960 -0.002 0.000 0.237 34 G C -0.043 174.935 174.900 0.130 0.000 1.002 34 G CA 0.272 45.434 45.100 0.103 0.000 0.702 34 G HN 0.224 nan 8.290 nan 0.000 0.515 35 V N 0.711 120.720 119.914 0.159 0.000 2.417 35 V HA 0.568 4.686 4.120 -0.002 0.000 0.291 35 V C 0.716 176.906 176.094 0.160 0.000 1.024 35 V CA -0.882 61.531 62.300 0.189 0.000 0.861 35 V CB 1.732 33.714 31.823 0.265 0.000 0.985 35 V HN 0.412 nan 8.190 nan 0.000 0.436 36 R N 3.003 123.602 120.500 0.165 0.000 2.198 36 R HA 0.479 4.818 4.340 -0.002 0.000 0.339 36 R C -0.602 175.798 176.300 0.166 0.000 1.020 36 R CA -0.172 56.013 56.100 0.143 0.000 0.864 36 R CB 0.846 31.246 30.300 0.168 0.000 1.105 36 R HN 0.767 nan 8.270 nan 0.000 0.463 37 T N 5.051 119.667 114.554 0.103 0.000 2.829 37 T HA 0.437 4.785 4.350 -0.002 0.000 0.282 37 T C -0.357 174.322 174.700 -0.035 0.000 0.990 37 T CA -0.610 61.544 62.100 0.090 0.000 1.028 37 T CB 1.090 70.014 68.868 0.094 0.000 0.951 37 T HN 0.474 nan 8.240 nan 0.000 0.460 38 R N 1.892 122.335 120.500 -0.095 0.000 2.480 38 R HA 0.522 4.860 4.340 -0.002 0.000 0.306 38 R C -0.792 175.438 176.300 -0.116 0.000 0.958 38 R CA -0.734 55.211 56.100 -0.258 0.000 0.861 38 R CB 1.669 31.544 30.300 -0.708 0.000 1.171 38 R HN 0.487 nan 8.270 nan 0.000 0.445 39 T N 3.791 118.288 114.554 -0.094 0.000 2.758 39 T HA 0.236 4.585 4.350 -0.002 0.000 0.285 39 T C -0.237 174.435 174.700 -0.047 0.000 0.981 39 T CA -0.572 61.503 62.100 -0.041 0.000 0.965 39 T CB 1.048 69.897 68.868 -0.033 0.000 0.927 39 T HN 0.199 nan 8.240 nan 0.000 0.448 40 L N 6.964 128.176 121.223 -0.019 0.000 2.276 40 L HA 0.569 4.908 4.340 -0.002 0.000 0.286 40 L C -0.685 176.169 176.870 -0.026 0.000 1.061 40 L CA -0.520 54.306 54.840 -0.022 0.000 0.807 40 L CB 0.354 42.414 42.059 0.003 0.000 1.177 40 L HN 0.605 nan 8.230 nan 0.000 0.429 41 I N 3.752 124.287 120.570 -0.058 0.000 3.074 41 I HA 0.648 4.816 4.170 -0.002 0.000 0.310 41 I C -2.890 173.086 176.117 -0.235 0.000 1.153 41 I CA -2.888 58.353 61.300 -0.097 0.000 0.993 41 I CB 1.204 39.181 38.000 -0.039 0.000 1.237 41 I HN 0.302 nan 8.210 nan 0.000 0.443 42 P HA 0.202 nan 4.420 nan 0.000 0.268 42 P C 0.589 177.487 177.300 -0.670 0.000 1.205 42 P CA 0.154 62.591 63.100 -1.104 0.000 0.771 42 P CB 0.434 30.856 31.700 -2.131 0.000 0.858 43 G N 2.453 111.031 108.800 -0.370 0.000 3.471 43 G HA2 0.033 3.992 3.960 -0.002 0.000 0.254 43 G HA3 0.033 3.992 3.960 -0.002 0.000 0.254 43 G C -0.299 174.592 174.900 -0.015 0.000 1.199 43 G CA -0.007 45.043 45.100 -0.083 0.000 1.683 43 G HN 0.377 nan 8.290 nan 0.000 0.625 44 Y N 0.071 120.346 120.300 -0.041 0.000 2.709 44 Y HA 0.040 4.588 4.550 -0.003 0.000 0.348 44 Y C -0.585 175.308 175.900 -0.012 0.000 1.267 44 Y CA -1.364 56.730 58.100 -0.011 0.000 1.486 44 Y CB 0.211 38.635 38.460 -0.060 0.000 1.356 44 Y HN 0.139 nan 8.280 nan 0.000 0.639 45 P HA -0.273 nan 4.420 nan 0.000 0.212 45 P C 1.232 178.555 177.300 0.039 0.000 1.178 45 P CA 2.838 65.985 63.100 0.079 0.000 0.915 45 P CB -0.038 31.701 31.700 0.065 0.000 0.788 46 A N -0.822 122.012 122.820 0.022 0.000 1.978 46 A HA -0.183 4.136 4.320 -0.002 0.000 0.220 46 A C 2.347 179.914 177.584 -0.027 0.000 1.170 46 A CA 1.947 53.973 52.037 -0.018 0.000 0.636 46 A CB -1.791 17.181 19.000 -0.047 0.000 0.810 46 A HN 0.053 nan 8.150 nan 0.000 0.448 47 V N -0.339 119.584 119.914 0.015 0.000 2.307 47 V HA -0.223 3.895 4.120 -0.002 0.000 0.245 47 V C 2.469 178.539 176.094 -0.041 0.000 1.045 47 V CA 2.312 64.610 62.300 -0.003 0.000 1.024 47 V CB -0.559 31.314 31.823 0.083 0.000 0.651 47 V HN 0.588 nan 8.190 nan 0.000 0.449 48 K N -0.377 120.019 120.400 -0.007 0.000 2.211 48 K HA -0.085 4.234 4.320 -0.002 0.000 0.203 48 K C 2.136 178.709 176.600 -0.045 0.000 1.050 48 K CA 1.208 57.481 56.287 -0.024 0.000 0.945 48 K CB -0.205 32.296 32.500 0.002 0.000 0.732 48 K HN 0.481 nan 8.250 nan 0.000 0.451 49 A N 0.940 123.734 122.820 -0.043 0.000 1.832 49 A HA -0.019 4.299 4.320 -0.002 0.000 0.214 49 A C 2.312 179.844 177.584 -0.087 0.000 1.204 49 A CA 1.510 53.516 52.037 -0.051 0.000 0.606 49 A CB -0.973 18.006 19.000 -0.036 0.000 0.849 49 A HN 0.338 nan 8.150 nan 0.000 0.445 50 A N -0.308 122.442 122.820 -0.117 0.000 1.917 50 A HA 0.071 4.389 4.320 -0.002 0.000 0.219 50 A C 1.284 178.685 177.584 -0.305 0.000 1.182 50 A CA 1.368 53.297 52.037 -0.181 0.000 0.633 50 A CB -1.315 17.566 19.000 -0.199 0.000 0.819 50 A HN 0.433 nan 8.150 nan 0.000 0.448 51 V N 0.952 120.659 119.914 -0.345 0.000 2.788 51 V HA 0.171 4.289 4.120 -0.002 0.000 0.307 51 V C 0.455 176.444 176.094 -0.174 0.000 1.069 51 V CA 0.650 62.743 62.300 -0.345 0.000 1.173 51 V CB 0.866 32.558 31.823 -0.219 0.000 0.925 51 V HN 0.439 nan 8.190 nan 0.000 0.492 52 T N 3.744 118.227 114.554 -0.117 0.000 2.792 52 T HA 0.376 4.725 4.350 -0.002 0.000 0.280 52 T C -0.391 174.289 174.700 -0.034 0.000 0.990 52 T CA -0.295 61.773 62.100 -0.052 0.000 0.960 52 T CB 0.810 69.668 68.868 -0.016 0.000 0.939 52 T HN 0.836 nan 8.240 nan 0.000 0.439 53 D N 1.887 122.269 120.400 -0.030 0.000 2.718 53 D HA -0.088 4.551 4.640 -0.002 0.000 0.242 53 D C -2.570 173.714 176.300 -0.026 0.000 1.123 53 D CA 0.016 54.002 54.000 -0.023 0.000 0.690 53 D CB -1.005 39.786 40.800 -0.015 0.000 1.059 53 D HN 0.366 nan 8.370 nan 0.000 0.429 54 P HA 0.105 nan 4.420 nan 0.000 0.268 54 P C 0.179 177.467 177.300 -0.021 0.000 1.485 54 P CA -0.360 62.721 63.100 -0.032 0.000 1.102 54 P CB 0.539 32.217 31.700 -0.036 0.000 1.501 55 V N 3.642 123.544 119.914 -0.019 0.000 2.963 55 V HA 0.053 4.172 4.120 -0.002 0.000 0.306 55 V C 0.974 177.066 176.094 -0.003 0.000 1.077 55 V CA 0.177 62.471 62.300 -0.011 0.000 1.124 55 V CB 0.553 32.369 31.823 -0.011 0.000 0.987 55 V HN 0.395 nan 8.190 nan 0.000 0.487 56 K N 2.235 122.638 120.400 0.006 0.000 2.156 56 K HA 0.481 4.800 4.320 -0.002 0.000 0.254 56 K C 0.037 176.660 176.600 0.039 0.000 0.950 56 K CA -0.202 56.097 56.287 0.021 0.000 0.849 56 K CB 1.481 33.990 32.500 0.014 0.000 1.100 56 K HN 0.987 nan 8.250 nan 0.000 0.434 57 C N 1.596 120.942 119.300 0.076 0.000 3.935 57 C HA 0.556 5.015 4.460 -0.002 0.000 0.301 57 C C -0.499 174.656 174.990 0.276 0.000 1.874 57 C CA -0.747 58.344 59.018 0.122 0.000 1.723 57 C CB -1.007 26.785 27.740 0.086 0.000 3.192 57 C HN 0.653 nan 8.230 nan 0.000 0.577 58 F N 0.815 120.755 119.950 -0.016 0.000 2.878 58 F HA 0.627 5.152 4.527 -0.003 0.000 0.322 58 F C -1.712 174.096 175.800 0.014 0.000 1.154 58 F CA -0.099 57.890 58.000 -0.018 0.000 0.896 58 F CB 1.119 40.093 39.000 -0.043 0.000 1.313 58 F HN 0.107 nan 8.300 nan 0.000 0.451 59 E N 2.669 122.691 120.200 -0.297 0.000 2.677 59 E HA 0.209 4.558 4.350 -0.002 0.000 0.330 59 E C -2.216 174.342 176.600 -0.069 0.000 0.933 59 E CA -0.202 56.154 56.400 -0.074 0.000 0.797 59 E CB 0.907 30.559 29.700 -0.081 0.000 1.326 59 E HN 0.411 nan 8.360 nan 0.000 0.404 60 F N 3.551 123.462 119.950 -0.064 0.000 2.531 60 F HA 0.211 4.737 4.527 -0.002 0.000 0.333 60 F C 0.382 176.179 175.800 -0.006 0.000 1.292 60 F CA -0.545 57.439 58.000 -0.026 0.000 1.184 60 F CB 1.109 40.248 39.000 0.231 0.000 1.426 60 F HN 0.324 nan 8.300 nan 0.000 0.559 61 T N 2.064 116.590 114.554 -0.047 0.000 2.640 61 T HA 0.103 4.451 4.350 -0.002 0.000 0.252 61 T C 0.275 174.863 174.700 -0.187 0.000 1.038 61 T CA 1.614 63.653 62.100 -0.102 0.000 1.307 61 T CB -0.615 68.191 68.868 -0.104 0.000 1.014 61 T HN 0.737 nan 8.240 nan 0.000 0.523 62 D N 2.683 123.001 120.400 -0.136 0.000 2.901 62 D HA 0.012 4.650 4.640 -0.002 0.000 0.392 62 D C 0.050 176.307 176.300 -0.072 0.000 1.336 62 D CA -0.465 53.443 54.000 -0.153 0.000 0.983 62 D CB -0.924 39.699 40.800 -0.295 0.000 1.715 62 D HN 0.497 nan 8.370 nan 0.000 0.357 63 L N 2.115 123.326 121.223 -0.019 0.000 2.399 63 L HA 0.392 4.731 4.340 -0.002 0.000 0.257 63 L C 0.404 177.312 176.870 0.063 0.000 1.236 63 L CA -0.395 54.460 54.840 0.025 0.000 1.144 63 L CB -0.156 41.962 42.059 0.099 0.000 1.379 63 L HN 0.205 nan 8.230 nan 0.000 0.414 64 L N 2.320 123.552 121.223 0.015 0.000 3.839 64 L HA -0.300 4.039 4.340 -0.002 0.000 0.416 64 L C 1.010 177.913 176.870 0.054 0.000 1.195 64 L CA 0.713 55.581 54.840 0.047 0.000 0.946 64 L CB -1.982 40.116 42.059 0.064 0.000 1.891 64 L HN 0.956 nan 8.230 nan 0.000 0.963 65 G N -1.295 107.507 108.800 0.004 0.000 2.164 65 G HA2 -0.130 3.828 3.960 -0.002 0.000 0.212 65 G HA3 -0.130 3.828 3.960 -0.002 0.000 0.212 65 G C -0.163 174.678 174.900 -0.099 0.000 1.031 65 G CA 0.105 45.182 45.100 -0.038 0.000 0.730 65 G HN 0.345 nan 8.290 nan 0.000 0.501 66 E N -0.766 119.365 120.200 -0.114 0.000 2.390 66 E HA 0.532 4.881 4.350 -0.002 0.000 0.277 66 E C -0.466 176.041 176.600 -0.154 0.000 0.939 66 E CA -0.802 55.459 56.400 -0.233 0.000 0.769 66 E CB 1.564 30.927 29.700 -0.562 0.000 1.251 66 E HN 0.184 nan 8.360 nan 0.000 0.450 67 K N 0.485 120.784 120.400 -0.168 0.000 2.110 67 K HA 0.863 5.181 4.320 -0.002 0.000 0.263 67 K C -0.676 175.870 176.600 -0.090 0.000 0.975 67 K CA -0.641 55.584 56.287 -0.103 0.000 0.895 67 K CB 1.749 34.190 32.500 -0.099 0.000 1.060 67 K HN 0.535 nan 8.250 nan 0.000 0.448 68 A N 1.682 124.489 122.820 -0.022 0.000 2.594 68 A HA 0.440 4.759 4.320 -0.002 0.000 0.296 68 A C -1.743 175.874 177.584 0.055 0.000 1.056 68 A CA -0.972 51.071 52.037 0.010 0.000 0.693 68 A CB 1.056 20.082 19.000 0.043 0.000 1.278 68 A HN 0.638 nan 8.150 nan 0.000 0.408 69 D N 0.945 121.375 120.400 0.051 0.000 2.185 69 D HA 0.477 5.115 4.640 -0.002 0.000 0.247 69 D C -1.065 175.293 176.300 0.096 0.000 1.027 69 D CA -0.241 53.800 54.000 0.067 0.000 0.861 69 D CB 2.439 43.256 40.800 0.029 0.000 1.202 69 D HN 0.347 nan 8.370 nan 0.000 0.453 70 L N 2.717 124.024 121.223 0.139 0.000 2.265 70 L HA 0.350 4.688 4.340 -0.002 0.000 0.289 70 L C -1.029 175.884 176.870 0.071 0.000 1.033 70 L CA -0.284 54.626 54.840 0.117 0.000 0.814 70 L CB 0.554 42.713 42.059 0.167 0.000 1.203 70 L HN 0.228 nan 8.230 nan 0.000 0.423 71 L N 4.660 125.900 121.223 0.028 0.000 2.334 71 L HA 0.609 4.947 4.340 -0.002 0.000 0.272 71 L C -0.227 176.628 176.870 -0.024 0.000 1.020 71 L CA -0.714 54.128 54.840 0.004 0.000 0.812 71 L CB 1.763 43.818 42.059 -0.007 0.000 1.264 71 L HN 0.635 nan 8.230 nan 0.000 0.439 72 E N 1.747 121.926 120.200 -0.034 0.000 2.218 72 E HA 0.706 5.055 4.350 -0.002 0.000 0.263 72 E C -1.577 174.989 176.600 -0.057 0.000 0.879 72 E CA -0.698 55.663 56.400 -0.065 0.000 0.762 72 E CB 2.168 31.821 29.700 -0.079 0.000 1.166 72 E HN 0.288 nan 8.360 nan 0.000 0.415 73 V N 1.649 121.525 119.914 -0.063 0.000 3.181 73 V HA 0.394 4.513 4.120 -0.002 0.000 0.308 73 V C -0.796 175.275 176.094 -0.039 0.000 1.214 73 V CA -1.081 61.193 62.300 -0.044 0.000 1.053 73 V CB 2.184 33.985 31.823 -0.037 0.000 1.069 73 V HN 0.712 nan 8.190 nan 0.000 0.441 74 Q N 1.514 121.307 119.800 -0.011 0.000 2.394 74 Q HA 0.395 4.734 4.340 -0.002 0.000 0.261 74 Q C -1.715 174.320 176.000 0.059 0.000 1.023 74 Q CA -0.364 55.438 55.803 -0.002 0.000 0.720 74 Q CB 1.489 30.214 28.738 -0.022 0.000 1.241 74 Q HN 0.864 nan 8.270 nan 0.000 0.483 75 H N 2.890 121.923 119.070 -0.061 0.000 2.685 75 H HA 0.181 4.735 4.556 -0.003 0.000 0.307 75 H C -0.519 174.771 175.328 -0.062 0.000 1.017 75 H CA -0.083 55.929 56.048 -0.060 0.000 1.237 75 H CB 0.433 30.155 29.762 -0.067 0.000 1.409 75 H HN 0.609 nan 8.280 nan 0.000 0.488 76 E N 4.541 124.546 120.200 -0.324 0.000 2.252 76 E HA -0.328 4.020 4.350 -0.002 0.000 0.218 76 E C -0.074 176.430 176.600 -0.161 0.000 1.253 76 E CA 0.653 56.879 56.400 -0.290 0.000 0.705 76 E CB -0.743 28.685 29.700 -0.454 0.000 1.172 76 E HN 0.906 nan 8.360 nan 0.000 0.369 77 R N -2.416 118.024 120.500 -0.099 0.000 3.963 77 R HA -0.214 4.124 4.340 -0.002 0.000 0.394 77 R C -0.119 176.143 176.300 -0.063 0.000 1.131 77 R CA 1.226 57.287 56.100 -0.065 0.000 1.059 77 R CB -1.509 28.759 30.300 -0.053 0.000 1.614 77 R HN 0.307 nan 8.270 nan 0.000 0.546 78 L N 1.014 122.196 121.223 -0.068 0.000 2.296 78 L HA 0.327 4.665 4.340 -0.002 0.000 0.286 78 L C 0.290 177.128 176.870 -0.054 0.000 1.023 78 L CA -0.693 54.113 54.840 -0.058 0.000 0.812 78 L CB 1.451 43.478 42.059 -0.053 0.000 1.223 78 L HN -0.085 nan 8.230 nan 0.000 0.421 79 D N 4.985 125.339 120.400 -0.076 0.000 2.422 79 D HA 0.310 4.948 4.640 -0.002 0.000 0.227 79 D C -0.642 175.581 176.300 -0.128 0.000 1.190 79 D CA -0.020 53.912 54.000 -0.115 0.000 0.905 79 D CB 0.472 41.179 40.800 -0.155 0.000 1.034 79 D HN 0.303 nan 8.370 nan 0.000 0.507 80 L N 3.569 124.732 121.223 -0.099 0.000 2.322 80 L HA 0.472 4.810 4.340 -0.002 0.000 0.279 80 L C -0.020 176.786 176.870 -0.107 0.000 1.036 80 L CA -0.892 53.895 54.840 -0.088 0.000 0.807 80 L CB 1.792 43.824 42.059 -0.045 0.000 1.226 80 L HN 0.133 nan 8.230 nan 0.000 0.433 81 L N 4.470 125.633 121.223 -0.101 0.000 2.343 81 L HA 0.525 4.864 4.340 -0.002 0.000 0.278 81 L C -0.609 176.227 176.870 -0.056 0.000 0.996 81 L CA -0.322 54.466 54.840 -0.087 0.000 0.831 81 L CB 1.849 43.847 42.059 -0.102 0.000 1.232 81 L HN 0.474 nan 8.230 nan 0.000 0.413 82 I N 4.366 124.911 120.570 -0.042 0.000 2.321 82 I HA 0.191 4.360 4.170 -0.002 0.000 0.291 82 I C -0.275 175.837 176.117 -0.007 0.000 0.998 82 I CA -0.664 60.614 61.300 -0.037 0.000 1.227 82 I CB 1.809 39.787 38.000 -0.036 0.000 1.368 82 I HN 0.382 nan 8.210 nan 0.000 0.466 83 L N 6.666 127.883 121.223 -0.009 0.000 2.356 83 L HA 0.277 4.616 4.340 -0.002 0.000 0.282 83 L C -0.255 176.690 176.870 0.125 0.000 1.132 83 L CA 0.066 54.948 54.840 0.071 0.000 0.923 83 L CB -0.007 42.115 42.059 0.106 0.000 1.278 83 L HN 0.453 nan 8.230 nan 0.000 0.436 84 D N 4.478 124.936 120.400 0.096 0.000 2.365 84 D HA 0.513 5.151 4.640 -0.002 0.000 0.237 84 D C -0.525 175.823 176.300 0.079 0.000 1.190 84 D CA 0.096 54.151 54.000 0.093 0.000 0.867 84 D CB 0.995 41.819 40.800 0.040 0.000 1.050 84 D HN 0.592 nan 8.370 nan 0.000 0.491 85 A N 5.160 128.034 122.820 0.090 0.000 2.815 85 A HA 0.439 4.757 4.320 -0.002 0.000 0.318 85 A C -1.907 175.574 177.584 -0.170 0.000 1.186 85 A CA -1.140 50.849 52.037 -0.078 0.000 0.754 85 A CB 1.233 20.166 19.000 -0.111 0.000 1.151 85 A HN 0.408 nan 8.150 nan 0.000 0.452 86 P HA -0.250 nan 4.420 nan 0.000 0.216 86 P C 1.749 178.909 177.300 -0.233 0.000 1.154 86 P CA 2.281 65.300 63.100 -0.136 0.000 0.865 86 P CB 0.298 31.931 31.700 -0.110 0.000 0.789 87 A N -2.804 119.808 122.820 -0.346 0.000 2.131 87 A HA -0.197 4.122 4.320 -0.002 0.000 0.220 87 A C 1.516 178.771 177.584 -0.550 0.000 1.158 87 A CA 1.510 53.267 52.037 -0.468 0.000 0.665 87 A CB -1.218 17.417 19.000 -0.608 0.000 0.795 87 A HN 0.172 nan 8.150 nan 0.000 0.460 88 Y N -3.375 116.633 120.300 -0.487 0.000 2.569 88 Y HA 0.207 4.755 4.550 -0.003 0.000 0.278 88 Y C 1.966 177.477 175.900 -0.648 0.000 1.130 88 Y CA 0.214 57.874 58.100 -0.733 0.000 1.280 88 Y CB -0.491 37.248 38.460 -1.203 0.000 1.379 88 Y HN 0.282 nan 8.280 nan 0.000 0.508 89 Y N 0.791 121.045 120.300 -0.076 0.000 2.353 89 Y HA 0.081 4.630 4.550 -0.003 0.000 0.294 89 Y C 1.023 176.888 175.900 -0.058 0.000 1.135 89 Y CA 0.050 58.071 58.100 -0.131 0.000 1.176 89 Y CB -1.029 37.286 38.460 -0.241 0.000 1.124 89 Y HN 0.082 nan 8.280 nan 0.000 0.537 90 E N 2.539 122.795 120.200 0.094 0.000 1.954 90 E HA 0.078 4.426 4.350 -0.002 0.000 0.272 90 E C -0.034 176.567 176.600 0.003 0.000 1.170 90 E CA -0.129 56.308 56.400 0.061 0.000 1.101 90 E CB 0.080 29.799 29.700 0.032 0.000 1.076 90 E HN 0.092 nan 8.360 nan 0.000 0.449 91 R N 1.285 121.795 120.500 0.017 0.000 2.936 91 R HA 0.511 4.849 4.340 -0.002 0.000 0.218 91 R C -0.210 176.133 176.300 0.072 0.000 1.528 91 R CA -1.084 54.999 56.100 -0.029 0.000 1.005 91 R CB 0.797 30.962 30.300 -0.225 0.000 2.099 91 R HN 0.361 nan 8.270 nan 0.000 0.527 92 S N -1.492 114.287 115.700 0.131 0.000 2.542 92 S HA 0.673 5.141 4.470 -0.002 0.000 0.293 92 S C -0.223 174.494 174.600 0.195 0.000 1.089 92 S CA 0.416 58.694 58.200 0.130 0.000 0.961 92 S CB 1.274 64.528 63.200 0.090 0.000 1.062 92 S HN 0.867 nan 8.310 nan 0.000 0.483 93 G N 2.118 110.989 108.800 0.118 0.000 2.508 93 G HA2 0.083 4.042 3.960 -0.002 0.000 0.220 93 G HA3 0.083 4.042 3.960 -0.002 0.000 0.220 93 G C 0.278 175.212 174.900 0.056 0.000 1.287 93 G CA -0.251 44.898 45.100 0.081 0.000 0.916 93 G HN 1.313 nan 8.290 nan 0.000 0.574 94 G N -0.269 108.531 108.800 0.000 0.000 2.651 94 G HA2 0.527 4.486 3.960 -0.002 0.000 0.260 94 G HA3 0.527 4.486 3.960 -0.002 0.000 0.260 94 G C -0.884 173.986 174.900 -0.051 0.000 1.216 94 G CA 0.202 45.260 45.100 -0.070 0.000 0.913 94 G HN 0.575 nan 8.290 nan 0.000 0.535 95 P HA 0.036 nan 4.420 nan 0.000 0.229 95 P C 0.151 177.430 177.300 -0.034 0.000 1.160 95 P CA 1.069 63.921 63.100 -0.413 0.000 0.777 95 P CB 0.130 31.086 31.700 -1.239 0.000 0.814 96 Y N -2.662 117.786 120.300 0.247 0.000 2.452 96 Y HA 0.229 4.778 4.550 -0.002 0.000 0.262 96 Y C 0.895 176.719 175.900 -0.126 0.000 1.089 96 Y CA -0.571 57.689 58.100 0.267 0.000 1.262 96 Y CB -0.011 38.571 38.460 0.203 0.000 1.236 96 Y HN -0.250 nan 8.280 nan 0.000 0.512 97 L N -0.326 120.769 121.223 -0.214 0.000 2.352 97 L HA 0.585 4.923 4.340 -0.002 0.000 0.269 97 L C 1.246 177.627 176.870 -0.814 0.000 1.034 97 L CA -0.422 54.163 54.840 -0.424 0.000 0.806 97 L CB 0.577 42.548 42.059 -0.146 0.000 1.244 97 L HN 0.233 nan 8.230 nan 0.000 0.447 98 G N 0.581 109.035 108.800 -0.577 0.000 2.466 98 G HA2 -0.039 3.919 3.960 -0.002 0.000 0.204 98 G HA3 -0.039 3.919 3.960 -0.002 0.000 0.204 98 G C 0.501 175.378 174.900 -0.038 0.000 1.600 98 G CA 0.468 45.429 45.100 -0.231 0.000 1.038 98 G HN 0.611 nan 8.290 nan 0.000 0.515 99 Q N -1.666 118.151 119.800 0.027 0.000 2.280 99 Q HA 0.128 4.466 4.340 -0.002 0.000 0.244 99 Q C 2.244 178.255 176.000 0.019 0.000 0.847 99 Q CA 1.395 57.221 55.803 0.038 0.000 0.945 99 Q CB 0.315 29.088 28.738 0.059 0.000 1.115 99 Q HN 0.590 nan 8.270 nan 0.000 0.513 100 T N -4.200 110.361 114.554 0.012 0.000 3.023 100 T HA 0.407 4.755 4.350 -0.002 0.000 0.249 100 T C 0.942 175.641 174.700 -0.002 0.000 1.050 100 T CA 0.276 62.383 62.100 0.011 0.000 1.088 100 T CB 0.446 69.325 68.868 0.018 0.000 0.946 100 T HN 0.382 nan 8.240 nan 0.000 0.480 101 G N 1.873 110.657 108.800 -0.027 0.000 2.980 101 G HA2 0.030 3.989 3.960 -0.002 0.000 0.255 101 G HA3 0.030 3.989 3.960 -0.002 0.000 0.255 101 G C -0.675 174.207 174.900 -0.030 0.000 1.020 101 G CA -0.650 44.425 45.100 -0.042 0.000 1.230 101 G HN 0.517 nan 8.290 nan 0.000 0.580 102 K N 0.183 120.550 120.400 -0.056 0.000 2.509 102 K HA 0.446 4.764 4.320 -0.002 0.000 0.266 102 K C -0.746 175.828 176.600 -0.045 0.000 0.987 102 K CA -1.032 55.244 56.287 -0.019 0.000 0.868 102 K CB 1.661 34.168 32.500 0.012 0.000 1.421 102 K HN 0.249 nan 8.250 nan 0.000 0.444 103 D N 1.297 121.714 120.400 0.029 0.000 2.425 103 D HA 0.062 4.700 4.640 -0.002 0.000 0.247 103 D C -0.228 176.153 176.300 0.134 0.000 1.147 103 D CA 0.419 54.476 54.000 0.095 0.000 0.879 103 D CB 0.088 40.991 40.800 0.171 0.000 1.179 103 D HN 0.129 nan 8.370 nan 0.000 0.456 104 Y N 2.396 122.814 120.300 0.196 0.000 2.717 104 Y HA 0.022 4.570 4.550 -0.003 0.000 0.330 104 Y C -1.001 174.982 175.900 0.138 0.000 1.217 104 Y CA -1.563 56.621 58.100 0.141 0.000 1.506 104 Y CB -0.067 38.468 38.460 0.125 0.000 1.268 104 Y HN 0.395 nan 8.280 nan 0.000 0.561 105 P HA -0.169 nan 4.420 nan 0.000 0.221 105 P C 1.085 178.454 177.300 0.116 0.000 1.145 105 P CA 1.522 64.746 63.100 0.206 0.000 0.795 105 P CB 0.337 32.132 31.700 0.158 0.000 0.775 106 D N -1.461 118.956 120.400 0.029 0.000 2.355 106 D HA -0.050 4.588 4.640 -0.002 0.000 0.218 106 D C 1.379 177.493 176.300 -0.311 0.000 1.004 106 D CA 0.235 54.094 54.000 -0.235 0.000 0.880 106 D CB -0.314 40.368 40.800 -0.197 0.000 0.911 106 D HN -0.070 nan 8.370 nan 0.000 0.528 107 N N 1.236 119.959 118.700 0.038 0.000 2.069 107 N HA -0.206 4.532 4.740 -0.002 0.000 0.196 107 N C 1.945 177.545 175.510 0.151 0.000 1.024 107 N CA 1.403 54.592 53.050 0.233 0.000 0.869 107 N CB -0.825 38.090 38.487 0.715 0.000 1.035 107 N HN 0.594 nan 8.380 nan 0.000 0.434 108 W N 1.411 122.602 121.300 -0.182 0.000 2.342 108 W HA -0.086 4.573 4.660 -0.002 0.000 0.297 108 W C 1.746 178.263 176.519 -0.004 0.000 1.213 108 W CA 0.726 57.755 57.345 -0.525 0.000 1.251 108 W CB -0.818 27.686 29.460 -1.593 0.000 1.136 108 W HN 0.085 nan 8.180 nan 0.000 0.526 109 K N 0.927 120.878 120.400 -0.748 0.000 2.137 109 K HA -0.028 4.290 4.320 -0.002 0.000 0.202 109 K C 2.451 178.571 176.600 -0.800 0.000 1.052 109 K CA 0.907 56.727 56.287 -0.779 0.000 0.961 109 K CB -0.085 31.684 32.500 -1.219 0.000 0.741 109 K HN -0.051 nan 8.250 nan 0.000 0.452 110 R N -0.632 119.380 120.500 -0.814 0.000 2.120 110 R HA -0.087 4.251 4.340 -0.002 0.000 0.234 110 R C 1.657 177.598 176.300 -0.599 0.000 1.123 110 R CA 1.375 56.903 56.100 -0.953 0.000 0.975 110 R CB -0.142 29.654 30.300 -0.840 0.000 0.866 110 R HN 0.176 nan 8.270 nan 0.000 0.446 111 F N -0.353 119.630 119.950 0.054 0.000 2.582 111 F HA 0.295 4.820 4.527 -0.003 0.000 0.290 111 F C 2.323 178.200 175.800 0.127 0.000 1.115 111 F CA 0.078 58.152 58.000 0.123 0.000 1.445 111 F CB -0.587 38.468 39.000 0.092 0.000 1.126 111 F HN -0.051 nan 8.300 nan 0.000 0.574 112 A N 0.516 123.517 122.820 0.302 0.000 1.940 112 A HA -0.093 4.225 4.320 -0.002 0.000 0.219 112 A C 2.442 180.063 177.584 0.061 0.000 1.176 112 A CA 1.907 54.061 52.037 0.196 0.000 0.631 112 A CB -1.148 18.031 19.000 0.297 0.000 0.814 112 A HN 0.280 nan 8.150 nan 0.000 0.446 113 A N -0.566 122.193 122.820 -0.101 0.000 1.898 113 A HA 0.001 4.320 4.320 -0.002 0.000 0.216 113 A C 2.114 179.691 177.584 -0.013 0.000 1.181 113 A CA 1.646 53.588 52.037 -0.158 0.000 0.620 113 A CB -0.618 18.121 19.000 -0.436 0.000 0.819 113 A HN 0.654 nan 8.150 nan 0.000 0.442 114 L N 0.205 121.483 121.223 0.091 0.000 1.989 114 L HA -0.163 4.176 4.340 -0.002 0.000 0.211 114 L C 2.580 179.503 176.870 0.088 0.000 1.071 114 L CA 2.674 57.597 54.840 0.138 0.000 0.749 114 L CB -0.771 41.408 42.059 0.200 0.000 0.890 114 L HN 0.326 nan 8.230 nan 0.000 0.431 115 S N -0.371 115.394 115.700 0.109 0.000 2.354 115 S HA -0.221 4.248 4.470 -0.002 0.000 0.219 115 S C 1.818 176.451 174.600 0.054 0.000 1.035 115 S CA 1.671 59.949 58.200 0.129 0.000 1.037 115 S CB -0.842 62.490 63.200 0.221 0.000 0.956 115 S HN 0.481 nan 8.310 nan 0.000 0.428 116 L N 2.187 123.305 121.223 -0.174 0.000 2.013 116 L HA -0.121 4.217 4.340 -0.002 0.000 0.212 116 L C 2.353 179.142 176.870 -0.135 0.000 1.073 116 L CA 2.110 56.676 54.840 -0.457 0.000 0.753 116 L CB -1.287 40.308 42.059 -0.773 0.000 0.890 116 L HN 0.264 nan 8.230 nan 0.000 0.432 117 A N -0.497 122.294 122.820 -0.049 0.000 1.917 117 A HA -0.175 4.143 4.320 -0.002 0.000 0.219 117 A C 2.468 180.067 177.584 0.024 0.000 1.182 117 A CA 2.264 54.318 52.037 0.029 0.000 0.633 117 A CB -1.255 17.786 19.000 0.069 0.000 0.819 117 A HN 0.641 nan 8.150 nan 0.000 0.448 118 A N -0.316 122.524 122.820 0.032 0.000 1.898 118 A HA 0.190 4.508 4.320 -0.002 0.000 0.216 118 A C 2.511 180.119 177.584 0.039 0.000 1.181 118 A CA 2.015 54.078 52.037 0.043 0.000 0.620 118 A CB -1.024 18.013 19.000 0.062 0.000 0.819 118 A HN 1.116 nan 8.150 nan 0.000 0.442 119 A N -0.396 122.454 122.820 0.050 0.000 1.940 119 A HA -0.041 4.278 4.320 -0.002 0.000 0.219 119 A C 2.470 180.077 177.584 0.038 0.000 1.176 119 A CA 2.746 54.822 52.037 0.066 0.000 0.631 119 A CB -0.944 18.130 19.000 0.124 0.000 0.814 119 A HN 0.726 nan 8.150 nan 0.000 0.446 120 R N 0.111 120.628 120.500 0.028 0.000 2.073 120 R HA 0.015 4.353 4.340 -0.002 0.000 0.234 120 R C 2.043 178.316 176.300 -0.044 0.000 1.134 120 R CA 1.705 57.824 56.100 0.031 0.000 0.952 120 R CB -1.449 28.908 30.300 0.095 0.000 0.850 120 R HN 0.651 nan 8.270 nan 0.000 0.433 121 I N 0.511 121.042 120.570 -0.064 0.000 2.454 121 I HA -0.095 4.073 4.170 -0.002 0.000 0.254 121 I C 2.806 178.882 176.117 -0.069 0.000 1.156 121 I CA 1.157 62.402 61.300 -0.092 0.000 1.433 121 I CB -0.394 37.590 38.000 -0.026 0.000 1.082 121 I HN 0.494 nan 8.210 nan 0.000 0.432 122 G N 0.709 109.486 108.800 -0.037 0.000 2.402 122 G HA2 -0.192 3.766 3.960 -0.002 0.000 0.216 122 G HA3 -0.192 3.766 3.960 -0.002 0.000 0.216 122 G C 1.824 176.686 174.900 -0.063 0.000 1.162 122 G CA 0.650 45.719 45.100 -0.051 0.000 0.777 122 G HN 0.473 nan 8.290 nan 0.000 0.539 123 A N -0.208 122.591 122.820 -0.034 0.000 2.178 123 A HA 0.370 4.689 4.320 -0.002 0.000 0.218 123 A C 2.099 179.651 177.584 -0.054 0.000 1.157 123 A CA 1.666 53.688 52.037 -0.025 0.000 0.689 123 A CB -0.590 18.419 19.000 0.015 0.000 0.787 123 A HN 1.710 nan 8.150 nan 0.000 0.465 124 G N -2.662 106.082 108.800 -0.094 0.000 2.144 124 G HA2 -0.237 3.721 3.960 -0.002 0.000 0.218 124 G HA3 -0.237 3.721 3.960 -0.002 0.000 0.218 124 G C 0.845 175.669 174.900 -0.126 0.000 0.988 124 G CA 0.413 45.443 45.100 -0.116 0.000 0.659 124 G HN 0.598 nan 8.290 nan 0.000 0.522 125 V N 0.422 120.240 119.914 -0.159 0.000 2.469 125 V HA 0.014 4.132 4.120 -0.002 0.000 0.251 125 V C 1.964 177.825 176.094 -0.389 0.000 1.064 125 V CA 1.688 63.844 62.300 -0.241 0.000 1.066 125 V CB -0.230 31.404 31.823 -0.314 0.000 0.667 125 V HN 0.514 nan 8.190 nan 0.000 0.461 126 L N 1.692 122.643 121.223 -0.452 0.000 2.410 126 L HA 0.187 4.526 4.340 -0.002 0.000 0.273 126 L C -2.082 174.696 176.870 -0.154 0.000 1.144 126 L CA -1.456 53.114 54.840 -0.450 0.000 0.863 126 L CB 0.905 42.788 42.059 -0.293 0.000 1.140 126 L HN 0.161 nan 8.230 nan 0.000 0.463 127 P HA 0.215 nan 4.420 nan 0.000 0.276 127 P C 0.503 177.827 177.300 0.040 0.000 1.235 127 P CA 0.318 63.429 63.100 0.017 0.000 0.772 127 P CB 1.365 33.106 31.700 0.069 0.000 0.871 128 G N 2.029 110.853 108.800 0.039 0.000 4.165 128 G HA2 -0.238 3.720 3.960 -0.002 0.000 0.211 128 G HA3 -0.238 3.720 3.960 -0.002 0.000 0.211 128 G C -0.729 174.241 174.900 0.117 0.000 1.469 128 G CA -0.210 44.934 45.100 0.073 0.000 0.964 128 G HN 0.550 nan 8.290 nan 0.000 0.613 129 W N 3.311 124.577 121.300 -0.058 0.000 2.478 129 W HA 0.820 5.479 4.660 -0.002 0.000 0.318 129 W C 0.286 176.759 176.519 -0.077 0.000 1.062 129 W CA -0.861 56.449 57.345 -0.059 0.000 1.210 129 W CB 0.954 30.381 29.460 -0.055 0.000 1.325 129 W HN 0.382 nan 8.180 nan 0.000 0.496 130 R N 8.114 128.148 120.500 -0.777 0.000 2.502 130 R HA 0.382 4.720 4.340 -0.002 0.000 0.298 130 R C -2.496 173.119 176.300 -1.141 0.000 1.018 130 R CA -1.728 53.905 56.100 -0.778 0.000 0.899 130 R CB 1.898 31.964 30.300 -0.390 0.000 1.181 130 R HN 0.257 nan 8.270 nan 0.000 0.444 131 P HA 0.038 nan 4.420 nan 0.000 0.271 131 P C -0.665 176.381 177.300 -0.423 0.000 1.233 131 P CA -0.025 62.575 63.100 -0.834 0.000 0.789 131 P CB 1.034 32.477 31.700 -0.428 0.000 0.951 132 D N 0.001 120.233 120.400 -0.280 0.000 2.366 132 D HA 0.118 4.756 4.640 -0.002 0.000 0.205 132 D C 0.921 177.131 176.300 -0.149 0.000 1.022 132 D CA 1.050 54.941 54.000 -0.183 0.000 0.868 132 D CB 0.378 41.100 40.800 -0.130 0.000 0.953 132 D HN 0.492 nan 8.370 nan 0.000 0.514 133 M N -1.987 117.518 119.600 -0.158 0.000 2.790 133 M HA 0.356 4.835 4.480 -0.002 0.000 0.272 133 M C -2.118 174.109 176.300 -0.121 0.000 1.168 133 M CA -0.903 54.312 55.300 -0.142 0.000 0.829 133 M CB 2.350 34.841 32.600 -0.182 0.000 1.675 133 M HN -0.409 nan 8.290 nan 0.000 0.505 134 V N 0.853 120.716 119.914 -0.085 0.000 2.459 134 V HA 0.452 4.571 4.120 -0.002 0.000 0.295 134 V C -1.077 175.013 176.094 -0.008 0.000 1.029 134 V CA -0.282 62.003 62.300 -0.026 0.000 0.874 134 V CB 1.555 33.379 31.823 0.003 0.000 0.985 134 V HN 0.901 nan 8.190 nan 0.000 0.438 135 H N 3.489 122.496 119.070 -0.106 0.000 2.718 135 H HA 0.718 5.273 4.556 -0.002 0.000 0.295 135 H C -0.131 175.077 175.328 -0.201 0.000 1.051 135 H CA -0.473 55.494 56.048 -0.135 0.000 1.260 135 H CB 1.004 30.708 29.762 -0.097 0.000 1.403 135 H HN 0.856 nan 8.280 nan 0.000 0.488 136 A N 4.947 127.787 122.820 0.034 0.000 2.306 136 A HA 0.389 4.707 4.320 -0.002 0.000 0.330 136 A C -0.948 176.541 177.584 -0.158 0.000 1.146 136 A CA -0.655 51.351 52.037 -0.051 0.000 0.827 136 A CB 0.825 19.855 19.000 0.050 0.000 1.178 136 A HN 0.825 nan 8.150 nan 0.000 0.490 137 H N 1.219 120.363 119.070 0.124 0.000 2.589 137 H HA 0.372 4.926 4.556 -0.002 0.000 0.335 137 H C -0.749 174.650 175.328 0.119 0.000 1.019 137 H CA 0.079 56.222 56.048 0.159 0.000 1.213 137 H CB 1.354 31.117 29.762 0.002 0.000 1.472 137 H HN 0.917 nan 8.280 nan 0.000 0.508 138 D N 0.648 121.260 120.400 0.353 0.000 5.134 138 D HA -0.241 4.398 4.640 -0.002 0.000 0.314 138 D C 1.425 177.857 176.300 0.220 0.000 2.492 138 D CA 1.136 55.313 54.000 0.295 0.000 1.177 138 D CB -0.212 40.715 40.800 0.212 0.000 1.155 138 D HN 0.788 nan 8.370 nan 0.000 1.318 139 W N 0.311 121.719 121.300 0.180 0.000 2.374 139 W HA -0.147 4.511 4.660 -0.002 0.000 0.288 139 W C 1.472 178.150 176.519 0.265 0.000 1.218 139 W CA 1.116 58.591 57.345 0.217 0.000 1.245 139 W CB -0.883 28.700 29.460 0.204 0.000 1.126 139 W HN 0.349 nan 8.180 nan 0.000 0.545 140 Q N 1.508 120.778 119.800 -0.883 0.000 2.226 140 Q HA -0.044 4.295 4.340 -0.002 0.000 0.204 140 Q C 2.351 178.270 176.000 -0.136 0.000 0.975 140 Q CA 2.716 57.994 55.803 -0.874 0.000 0.866 140 Q CB -0.514 27.406 28.738 -1.363 0.000 0.915 140 Q HN 0.386 nan 8.270 nan 0.000 0.440 141 A N -0.726 122.068 122.820 -0.043 0.000 2.508 141 A HA 0.553 4.872 4.320 -0.002 0.000 0.257 141 A C 1.684 179.332 177.584 0.106 0.000 1.226 141 A CA 0.372 52.445 52.037 0.060 0.000 0.947 141 A CB 0.090 19.121 19.000 0.052 0.000 1.079 141 A HN 0.246 nan 8.150 nan 0.000 0.531 142 A N -0.466 122.447 122.820 0.156 0.000 2.121 142 A HA -0.009 4.310 4.320 -0.002 0.000 0.218 142 A C 1.831 179.478 177.584 0.105 0.000 1.154 142 A CA 1.256 53.396 52.037 0.171 0.000 0.679 142 A CB -0.379 18.784 19.000 0.271 0.000 0.795 142 A HN 0.390 nan 8.150 nan 0.000 0.458 143 M N -0.699 118.927 119.600 0.043 0.000 2.506 143 M HA -0.024 4.455 4.480 -0.002 0.000 0.260 143 M C 1.902 178.243 176.300 0.069 0.000 1.104 143 M CA 1.101 56.356 55.300 -0.074 0.000 1.112 143 M CB -1.514 30.922 32.600 -0.275 0.000 1.401 143 M HN 0.405 nan 8.290 nan 0.000 0.473 144 T N 1.805 116.445 114.554 0.143 0.000 2.597 144 T HA -0.130 4.218 4.350 -0.002 0.000 0.267 144 T C -0.742 174.037 174.700 0.132 0.000 1.053 144 T CA 1.773 63.978 62.100 0.175 0.000 1.165 144 T CB -1.412 67.526 68.868 0.116 0.000 0.863 144 T HN 0.213 nan 8.240 nan 0.000 0.427 145 P HA -0.015 nan 4.420 nan 0.000 0.219 145 P C 1.558 178.861 177.300 0.005 0.000 1.146 145 P CA 0.556 63.677 63.100 0.034 0.000 0.808 145 P CB -0.246 31.469 31.700 0.024 0.000 0.779 146 V N -1.631 118.275 119.914 -0.014 0.000 2.261 146 V HA -0.272 3.847 4.120 -0.002 0.000 0.246 146 V C 2.154 178.240 176.094 -0.014 0.000 1.047 146 V CA 1.862 64.129 62.300 -0.054 0.000 1.015 146 V CB -1.594 30.125 31.823 -0.173 0.000 0.642 146 V HN 0.019 nan 8.190 nan 0.000 0.446 147 Y N -0.771 119.589 120.300 0.100 0.000 2.145 147 Y HA -0.221 4.328 4.550 -0.002 0.000 0.286 147 Y C 2.569 178.517 175.900 0.081 0.000 1.145 147 Y CA 1.841 60.006 58.100 0.108 0.000 1.148 147 Y CB -0.622 37.877 38.460 0.065 0.000 0.981 147 Y HN 0.103 nan 8.280 nan 0.000 0.507 148 M N -0.394 119.321 119.600 0.192 0.000 2.149 148 M HA -0.266 4.213 4.480 -0.002 0.000 0.261 148 M C 2.326 178.645 176.300 0.031 0.000 1.064 148 M CA 1.720 57.077 55.300 0.096 0.000 1.102 148 M CB -0.032 32.600 32.600 0.054 0.000 1.369 148 M HN 0.093 nan 8.290 nan 0.000 0.408 149 R N -0.526 119.945 120.500 -0.049 0.000 2.092 149 R HA -0.139 4.200 4.340 -0.002 0.000 0.231 149 R C 1.199 177.340 176.300 -0.266 0.000 1.119 149 R CA 1.963 57.930 56.100 -0.222 0.000 0.970 149 R CB -0.685 29.366 30.300 -0.416 0.000 0.864 149 R HN 0.408 nan 8.270 nan 0.000 0.440 150 Y N -0.056 120.280 120.300 0.060 0.000 2.478 150 Y HA 0.479 5.027 4.550 -0.003 0.000 0.261 150 Y C 1.077 177.040 175.900 0.105 0.000 1.127 150 Y CA -0.069 58.076 58.100 0.076 0.000 1.288 150 Y CB -0.374 38.103 38.460 0.029 0.000 1.084 150 Y HN 0.155 nan 8.280 nan 0.000 0.530 151 A N 0.853 123.810 122.820 0.229 0.000 2.387 151 A HA 0.336 4.655 4.320 -0.002 0.000 0.251 151 A C 1.772 179.439 177.584 0.138 0.000 1.113 151 A CA 0.607 52.752 52.037 0.180 0.000 0.794 151 A CB -0.139 18.950 19.000 0.149 0.000 1.069 151 A HN 0.466 nan 8.150 nan 0.000 0.506 152 E N -0.390 119.879 120.200 0.115 0.000 2.072 152 E HA 0.013 4.362 4.350 -0.002 0.000 0.191 152 E C 1.323 177.966 176.600 0.072 0.000 0.985 152 E CA 1.509 57.965 56.400 0.093 0.000 0.801 152 E CB -0.869 28.880 29.700 0.083 0.000 0.750 152 E HN 1.027 nan 8.360 nan 0.000 0.452 153 T N 0.842 115.434 114.554 0.063 0.000 2.910 153 T HA 0.423 4.772 4.350 -0.002 0.000 0.293 153 T C -2.579 172.140 174.700 0.032 0.000 1.015 153 T CA -1.894 60.230 62.100 0.041 0.000 1.094 153 T CB 0.997 69.884 68.868 0.032 0.000 0.968 153 T HN 0.017 nan 8.240 nan 0.000 0.521 154 P HA 0.129 nan 4.420 nan 0.000 0.267 154 P C 0.044 177.342 177.300 -0.003 0.000 1.205 154 P CA -0.259 62.845 63.100 0.006 0.000 0.765 154 P CB 0.273 31.973 31.700 0.001 0.000 0.828 155 E N 4.936 125.132 120.200 -0.008 0.000 2.422 155 E HA 0.031 4.379 4.350 -0.002 0.000 0.260 155 E C -0.072 176.512 176.600 -0.026 0.000 1.108 155 E CA -0.224 56.167 56.400 -0.014 0.000 0.943 155 E CB 0.547 30.234 29.700 -0.021 0.000 0.961 155 E HN 0.424 nan 8.360 nan 0.000 0.443 156 I N -2.258 118.291 120.570 -0.034 0.000 2.918 156 I HA 0.477 4.646 4.170 -0.002 0.000 0.316 156 I C -2.378 173.712 176.117 -0.046 0.000 1.001 156 I CA -3.208 58.063 61.300 -0.048 0.000 1.142 156 I CB 0.931 38.889 38.000 -0.071 0.000 1.356 156 I HN 0.251 nan 8.210 nan 0.000 0.524 157 P HA 0.077 nan 4.420 nan 0.000 0.267 157 P C -1.037 176.229 177.300 -0.057 0.000 1.200 157 P CA 0.029 63.099 63.100 -0.050 0.000 0.772 157 P CB 0.608 32.276 31.700 -0.055 0.000 0.855 158 S N 2.182 117.856 115.700 -0.044 0.000 2.536 158 S HA 0.700 5.169 4.470 -0.002 0.000 0.287 158 S C -1.199 173.378 174.600 -0.038 0.000 1.101 158 S CA -0.830 57.348 58.200 -0.036 0.000 0.950 158 S CB 1.136 64.330 63.200 -0.010 0.000 1.056 158 S HN 0.287 nan 8.310 nan 0.000 0.481 159 L N 2.916 124.108 121.223 -0.051 0.000 2.349 159 L HA 0.782 5.120 4.340 -0.002 0.000 0.278 159 L C -1.572 175.311 176.870 0.022 0.000 0.996 159 L CA -0.900 53.903 54.840 -0.062 0.000 0.825 159 L CB 1.569 43.500 42.059 -0.213 0.000 1.243 159 L HN 0.853 nan 8.230 nan 0.000 0.412 160 L N 4.686 125.948 121.223 0.064 0.000 2.319 160 L HA 0.663 5.002 4.340 -0.002 0.000 0.281 160 L C -0.636 176.331 176.870 0.162 0.000 1.005 160 L CA 0.278 55.190 54.840 0.120 0.000 0.828 160 L CB 1.759 43.880 42.059 0.103 0.000 1.227 160 L HN 0.684 nan 8.230 nan 0.000 0.415 161 T N 6.498 121.196 114.554 0.239 0.000 2.767 161 T HA 0.557 4.905 4.350 -0.002 0.000 0.284 161 T C 0.076 174.944 174.700 0.281 0.000 0.973 161 T CA -0.045 62.213 62.100 0.262 0.000 0.996 161 T CB 0.598 69.711 68.868 0.407 0.000 0.927 161 T HN 0.438 nan 8.240 nan 0.000 0.456 162 I N 4.031 124.716 120.570 0.193 0.000 2.301 162 I HA 0.238 4.406 4.170 -0.002 0.000 0.292 162 I C 1.340 177.590 176.117 0.222 0.000 1.046 162 I CA -0.428 61.017 61.300 0.242 0.000 1.282 162 I CB 0.600 38.710 38.000 0.184 0.000 1.409 162 I HN 0.786 nan 8.210 nan 0.000 0.484 163 H N 4.247 123.481 119.070 0.273 0.000 2.476 163 H HA 0.234 4.789 4.556 -0.002 0.000 0.292 163 H C 0.066 175.532 175.328 0.230 0.000 1.019 163 H CA 0.395 56.591 56.048 0.247 0.000 1.330 163 H CB 0.710 30.601 29.762 0.214 0.000 1.451 163 H HN 0.509 nan 8.280 nan 0.000 0.535 164 N N 1.262 120.178 118.700 0.361 0.000 2.804 164 N HA 0.109 4.847 4.740 -0.002 0.000 0.251 164 N C 0.436 175.994 175.510 0.081 0.000 1.250 164 N CA 0.016 53.163 53.050 0.161 0.000 0.820 164 N CB 1.765 40.326 38.487 0.124 0.000 1.156 164 N HN 0.223 nan 8.380 nan 0.000 0.512 165 I N 1.102 121.747 120.570 0.124 0.000 3.083 165 I HA -0.170 3.998 4.170 -0.002 0.000 0.273 165 I C 1.876 177.963 176.117 -0.051 0.000 1.297 165 I CA 0.716 62.062 61.300 0.076 0.000 1.452 165 I CB 0.334 38.396 38.000 0.104 0.000 1.078 165 I HN 0.393 nan 8.210 nan 0.000 0.484 166 A N 0.334 123.020 122.820 -0.224 0.000 2.067 166 A HA -0.001 4.318 4.320 -0.002 0.000 0.217 166 A C 0.538 178.003 177.584 -0.199 0.000 1.156 166 A CA 0.549 52.407 52.037 -0.298 0.000 0.683 166 A CB -0.287 18.422 19.000 -0.486 0.000 0.808 166 A HN 0.341 nan 8.150 nan 0.000 0.455 167 F N 0.735 120.648 119.950 -0.061 0.000 2.303 167 F HA 0.371 4.897 4.527 -0.003 0.000 0.368 167 F C 1.034 176.649 175.800 -0.309 0.000 1.105 167 F CA -0.948 56.901 58.000 -0.251 0.000 1.153 167 F CB 0.752 39.680 39.000 -0.120 0.000 1.362 167 F HN 0.236 nan 8.300 nan 0.000 0.511 168 Q N 1.614 121.278 119.800 -0.226 0.000 2.282 168 Q HA 0.207 4.545 4.340 -0.002 0.000 0.206 168 Q C 1.349 177.159 176.000 -0.317 0.000 0.878 168 Q CA 0.146 55.839 55.803 -0.184 0.000 0.944 168 Q CB 0.733 29.357 28.738 -0.189 0.000 1.100 168 Q HN 0.930 nan 8.270 nan 0.000 0.509 169 G N 2.672 110.939 108.800 -0.888 0.000 2.393 169 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.299 169 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.299 169 G C -0.281 173.976 174.900 -1.072 0.000 0.990 169 G CA 0.451 44.868 45.100 -1.138 0.000 1.118 169 G HN 0.397 nan 8.290 nan 0.000 0.513 170 Q N -0.784 118.398 119.800 -1.030 0.000 2.267 170 Q HA 0.703 5.041 4.340 -0.002 0.000 0.255 170 Q C -0.436 175.004 176.000 -0.934 0.000 0.923 170 Q CA -0.460 54.958 55.803 -0.641 0.000 0.925 170 Q CB 0.442 29.002 28.738 -0.297 0.000 1.195 170 Q HN 0.283 nan 8.270 nan 0.000 0.417 171 F N 0.374 120.265 119.950 -0.100 0.000 2.613 171 F HA 0.502 5.027 4.527 -0.003 0.000 0.314 171 F C 0.656 176.424 175.800 -0.054 0.000 1.075 171 F CA -0.893 57.041 58.000 -0.111 0.000 0.945 171 F CB 1.341 40.208 39.000 -0.222 0.000 1.310 171 F HN 0.608 nan 8.300 nan 0.000 0.467 172 G N 0.186 109.059 108.800 0.120 0.000 2.432 172 G HA2 0.362 4.321 3.960 -0.002 0.000 0.239 172 G HA3 0.362 4.321 3.960 -0.002 0.000 0.239 172 G C 0.778 175.698 174.900 0.033 0.000 1.291 172 G CA 0.050 45.187 45.100 0.062 0.000 0.863 172 G HN 1.005 nan 8.290 nan 0.000 0.560 173 A N 2.130 124.983 122.820 0.055 0.000 2.131 173 A HA -0.151 4.168 4.320 -0.002 0.000 0.220 173 A C 2.243 179.761 177.584 -0.111 0.000 1.158 173 A CA 1.617 53.653 52.037 -0.002 0.000 0.665 173 A CB -0.390 18.596 19.000 -0.024 0.000 0.795 173 A HN 0.836 nan 8.150 nan 0.000 0.460 174 N N 0.874 119.520 118.700 -0.090 0.000 2.443 174 N HA -0.153 4.585 4.740 -0.002 0.000 0.184 174 N C 1.338 176.749 175.510 -0.166 0.000 1.037 174 N CA 1.527 54.515 53.050 -0.103 0.000 0.896 174 N CB -0.412 38.040 38.487 -0.059 0.000 0.959 174 N HN 0.646 nan 8.380 nan 0.000 0.442 175 I N -2.177 118.211 120.570 -0.304 0.000 3.728 175 I HA 0.113 4.281 4.170 -0.002 0.000 0.307 175 I C 1.574 177.517 176.117 -0.289 0.000 1.276 175 I CA -0.324 60.623 61.300 -0.588 0.000 1.285 175 I CB -1.451 35.587 38.000 -1.604 0.000 1.038 175 I HN -0.183 nan 8.210 nan 0.000 0.445 176 F N 3.277 123.077 119.950 -0.251 0.000 2.161 176 F HA -0.245 4.281 4.527 -0.002 0.000 0.300 176 F C 2.677 178.418 175.800 -0.099 0.000 1.089 176 F CA 2.173 60.082 58.000 -0.151 0.000 1.282 176 F CB -0.296 38.529 39.000 -0.292 0.000 1.010 176 F HN 0.315 nan 8.300 nan 0.000 0.485 177 S N -0.550 115.124 115.700 -0.044 0.000 2.420 177 S HA -0.195 4.274 4.470 -0.002 0.000 0.237 177 S C 1.568 176.117 174.600 -0.085 0.000 1.023 177 S CA 1.189 59.350 58.200 -0.064 0.000 0.991 177 S CB -0.434 62.763 63.200 -0.006 0.000 0.792 177 S HN 0.340 nan 8.310 nan 0.000 0.488 178 K N 0.732 121.108 120.400 -0.039 0.000 2.373 178 K HA 0.424 4.742 4.320 -0.002 0.000 0.202 178 K C 1.056 177.733 176.600 0.127 0.000 1.025 178 K CA -0.020 56.320 56.287 0.089 0.000 1.115 178 K CB -0.100 32.566 32.500 0.278 0.000 0.858 178 K HN 0.420 nan 8.250 nan 0.000 0.525 179 L N 0.519 121.734 121.223 -0.014 0.000 2.599 179 L HA 0.161 4.500 4.340 -0.002 0.000 0.230 179 L C 0.569 177.489 176.870 0.083 0.000 1.141 179 L CA 0.187 55.074 54.840 0.078 0.000 0.877 179 L CB -0.409 41.644 42.059 -0.009 0.000 1.009 179 L HN 0.148 nan 8.230 nan 0.000 0.447 180 A N 0.517 123.318 122.820 -0.032 0.000 2.846 180 A HA -0.187 4.132 4.320 -0.002 0.000 0.287 180 A C -0.168 177.424 177.584 0.013 0.000 1.469 180 A CA 0.644 52.685 52.037 0.007 0.000 0.757 180 A CB -2.161 16.874 19.000 0.060 0.000 1.033 180 A HN 0.334 nan 8.150 nan 0.000 0.516 181 L N -0.865 120.241 121.223 -0.195 0.000 2.370 181 L HA 0.629 4.967 4.340 -0.002 0.000 0.266 181 L C -2.244 174.475 176.870 -0.252 0.000 1.002 181 L CA -2.474 52.217 54.840 -0.248 0.000 0.818 181 L CB 2.090 43.920 42.059 -0.381 0.000 1.325 181 L HN 0.115 nan 8.230 nan 0.000 0.418 182 P HA 0.127 nan 4.420 nan 0.000 0.271 182 P C 0.285 177.644 177.300 0.098 0.000 1.216 182 P CA -0.239 62.850 63.100 -0.019 0.000 0.776 182 P CB 1.074 32.819 31.700 0.075 0.000 0.881 183 A N 3.297 126.284 122.820 0.279 0.000 1.940 183 A HA -0.277 4.041 4.320 -0.002 0.000 0.221 183 A C 1.883 179.618 177.584 0.251 0.000 1.190 183 A CA 2.097 54.357 52.037 0.372 0.000 0.647 183 A CB -1.637 17.506 19.000 0.239 0.000 0.821 183 A HN 0.816 nan 8.150 nan 0.000 0.457 184 H N -1.195 117.926 119.070 0.087 0.000 2.521 184 H HA 0.201 4.756 4.556 -0.002 0.000 0.286 184 H C 1.917 177.266 175.328 0.034 0.000 1.034 184 H CA 1.219 57.301 56.048 0.056 0.000 1.278 184 H CB -0.945 28.863 29.762 0.076 0.000 1.386 184 H HN 0.425 nan 8.280 nan 0.000 0.567 185 A N 1.270 123.819 122.820 -0.451 0.000 2.019 185 A HA -0.125 4.194 4.320 -0.002 0.000 0.219 185 A C 1.176 178.779 177.584 0.032 0.000 1.164 185 A CA 0.443 52.272 52.037 -0.347 0.000 0.644 185 A CB -1.059 17.646 19.000 -0.492 0.000 0.805 185 A HN 0.345 nan 8.150 nan 0.000 0.449 186 F N 0.873 120.672 119.950 -0.252 0.000 2.626 186 F HA 0.494 5.019 4.527 -0.003 0.000 0.353 186 F C 0.740 176.394 175.800 -0.243 0.000 1.230 186 F CA -0.043 57.645 58.000 -0.519 0.000 1.298 186 F CB -0.504 37.649 39.000 -1.411 0.000 1.670 186 F HN 0.167 nan 8.300 nan 0.000 0.633 187 G N 1.341 109.942 108.800 -0.332 0.000 2.815 187 G HA2 0.409 4.367 3.960 -0.002 0.000 0.305 187 G HA3 0.409 4.367 3.960 -0.002 0.000 0.305 187 G C 0.477 175.262 174.900 -0.191 0.000 1.277 187 G CA -0.162 44.793 45.100 -0.243 0.000 0.795 187 G HN 0.430 nan 8.290 nan 0.000 0.528 188 M N -0.651 118.880 119.600 -0.114 0.000 2.086 188 M HA 0.185 4.663 4.480 -0.002 0.000 0.261 188 M C 1.875 178.162 176.300 -0.022 0.000 1.067 188 M CA 2.806 58.058 55.300 -0.079 0.000 1.116 188 M CB -1.436 31.128 32.600 -0.060 0.000 1.348 188 M HN 0.626 nan 8.290 nan 0.000 0.407 189 E N 0.461 120.670 120.200 0.015 0.000 2.494 189 E HA 0.367 4.715 4.350 -0.002 0.000 0.193 189 E C 1.238 177.885 176.600 0.079 0.000 1.074 189 E CA 0.484 56.914 56.400 0.050 0.000 0.867 189 E CB -0.278 29.466 29.700 0.073 0.000 0.924 189 E HN 0.804 nan 8.360 nan 0.000 0.502 190 G N 0.364 109.200 108.800 0.061 0.000 3.286 190 G HA2 0.275 4.233 3.960 -0.002 0.000 0.166 190 G HA3 0.275 4.233 3.960 -0.002 0.000 0.166 190 G C 0.610 175.553 174.900 0.072 0.000 1.155 190 G CA -0.406 44.756 45.100 0.104 0.000 0.871 190 G HN 0.223 nan 8.290 nan 0.000 0.637 191 I N -0.753 119.870 120.570 0.088 0.000 3.883 191 I HA 0.338 4.507 4.170 -0.002 0.000 0.326 191 I C 0.584 176.736 176.117 0.058 0.000 1.283 191 I CA 0.116 61.501 61.300 0.142 0.000 1.161 191 I CB 0.089 38.254 38.000 0.275 0.000 1.012 191 I HN 0.250 nan 8.210 nan 0.000 0.421 192 E N 2.241 122.299 120.200 -0.236 0.000 2.366 192 E HA -0.010 4.339 4.350 -0.002 0.000 0.266 192 E C -1.384 175.155 176.600 -0.101 0.000 1.015 192 E CA 0.290 56.365 56.400 -0.542 0.000 0.906 192 E CB 0.309 29.386 29.700 -1.038 0.000 0.979 192 E HN 0.401 nan 8.360 nan 0.000 0.443 193 Y N 5.720 125.939 120.300 -0.136 0.000 2.344 193 Y HA 0.215 4.764 4.550 -0.002 0.000 0.328 193 Y C -1.282 174.688 175.900 0.117 0.000 1.067 193 Y CA -1.130 56.964 58.100 -0.010 0.000 1.247 193 Y CB 0.321 38.841 38.460 0.101 0.000 1.113 193 Y HN 0.644 nan 8.280 nan 0.000 0.465 194 Y N 4.649 124.735 120.300 -0.358 0.000 3.078 194 Y HA -0.397 4.152 4.550 -0.003 0.000 0.202 194 Y C 0.901 176.742 175.900 -0.098 0.000 1.322 194 Y CA 1.301 59.237 58.100 -0.274 0.000 1.118 194 Y CB -1.783 36.453 38.460 -0.373 0.000 1.343 194 Y HN 0.879 nan 8.280 nan 0.000 0.499 195 N N -2.471 116.240 118.700 0.019 0.000 2.900 195 N HA -0.223 4.516 4.740 -0.002 0.000 0.240 195 N C -0.245 175.423 175.510 0.263 0.000 0.953 195 N CA 1.875 55.006 53.050 0.134 0.000 0.950 195 N CB -0.439 38.112 38.487 0.107 0.000 1.102 195 N HN 0.606 nan 8.380 nan 0.000 0.593 196 D N -1.054 119.488 120.400 0.237 0.000 2.569 196 D HA 0.580 5.219 4.640 -0.002 0.000 0.266 196 D C -0.004 176.519 176.300 0.372 0.000 1.164 196 D CA -0.413 53.753 54.000 0.275 0.000 1.071 196 D CB 1.174 42.095 40.800 0.202 0.000 1.183 196 D HN -0.157 nan 8.370 nan 0.000 0.613 197 V N 0.151 120.286 119.914 0.368 0.000 2.630 197 V HA 0.522 4.640 4.120 -0.002 0.000 0.305 197 V C -0.218 176.074 176.094 0.330 0.000 1.046 197 V CA -0.399 62.156 62.300 0.425 0.000 0.934 197 V CB 1.733 33.860 31.823 0.506 0.000 1.003 197 V HN 0.481 nan 8.190 nan 0.000 0.451 198 S N 3.533 119.434 115.700 0.335 0.000 2.774 198 S HA 0.480 4.949 4.470 -0.002 0.000 0.297 198 S C 0.527 175.370 174.600 0.404 0.000 1.143 198 S CA -0.594 57.727 58.200 0.202 0.000 1.090 198 S CB 0.424 63.577 63.200 -0.078 0.000 1.019 198 S HN 0.547 nan 8.310 nan 0.000 0.482 199 F N 2.628 122.729 119.950 0.253 0.000 2.075 199 F HA -0.129 4.397 4.527 -0.003 0.000 0.297 199 F C 2.081 178.020 175.800 0.233 0.000 1.113 199 F CA 0.651 58.852 58.000 0.335 0.000 1.218 199 F CB -0.068 39.287 39.000 0.591 0.000 0.984 199 F HN 0.530 nan 8.300 nan 0.000 0.472 200 L N 1.095 122.569 121.223 0.418 0.000 1.989 200 L HA -0.253 4.085 4.340 -0.002 0.000 0.211 200 L C 2.418 179.366 176.870 0.130 0.000 1.071 200 L CA 1.843 56.841 54.840 0.263 0.000 0.749 200 L CB -0.954 41.222 42.059 0.195 0.000 0.890 200 L HN -0.055 nan 8.230 nan 0.000 0.431 201 K N -0.378 120.035 120.400 0.021 0.000 2.074 201 K HA -0.161 4.158 4.320 -0.002 0.000 0.209 201 K C 1.937 178.569 176.600 0.053 0.000 1.048 201 K CA 1.583 57.845 56.287 -0.042 0.000 0.926 201 K CB -0.759 31.609 32.500 -0.220 0.000 0.713 201 K HN 0.524 nan 8.250 nan 0.000 0.444 202 G N 0.039 108.905 108.800 0.110 0.000 2.418 202 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.217 202 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.217 202 G C 1.672 176.620 174.900 0.081 0.000 1.158 202 G CA 1.048 46.214 45.100 0.109 0.000 0.771 202 G HN 0.483 nan 8.290 nan 0.000 0.545 203 G N 1.153 110.013 108.800 0.099 0.000 2.459 203 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.217 203 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.217 203 G C 1.805 176.745 174.900 0.067 0.000 1.183 203 G CA 0.829 45.980 45.100 0.084 0.000 0.776 203 G HN 0.418 nan 8.290 nan 0.000 0.552 204 L N -0.195 121.071 121.223 0.071 0.000 2.129 204 L HA -0.151 4.188 4.340 -0.002 0.000 0.212 204 L C 2.855 179.748 176.870 0.039 0.000 1.087 204 L CA 1.380 56.251 54.840 0.052 0.000 0.757 204 L CB -0.307 41.779 42.059 0.046 0.000 0.896 204 L HN 0.262 nan 8.230 nan 0.000 0.434 205 Q N -0.530 119.295 119.800 0.042 0.000 2.354 205 Q HA -0.077 4.261 4.340 -0.002 0.000 0.203 205 Q C 1.929 177.942 176.000 0.021 0.000 0.933 205 Q CA 1.465 57.290 55.803 0.037 0.000 0.901 205 Q CB 0.280 29.045 28.738 0.046 0.000 1.007 205 Q HN 0.562 nan 8.270 nan 0.000 0.495 206 T N -3.696 110.866 114.554 0.014 0.000 2.985 206 T HA 0.519 4.867 4.350 -0.002 0.000 0.254 206 T C 0.683 175.375 174.700 -0.014 0.000 1.021 206 T CA 0.083 62.174 62.100 -0.016 0.000 0.957 206 T CB 0.221 69.067 68.868 -0.037 0.000 1.047 206 T HN 0.166 nan 8.240 nan 0.000 0.511 207 A N 1.784 124.607 122.820 0.004 0.000 2.425 207 A HA 0.493 4.811 4.320 -0.002 0.000 0.242 207 A C 1.635 179.213 177.584 -0.011 0.000 1.077 207 A CA 0.041 52.080 52.037 0.003 0.000 0.781 207 A CB 0.063 19.076 19.000 0.021 0.000 1.020 207 A HN 0.317 nan 8.150 nan 0.000 0.494 208 T N 0.836 115.380 114.554 -0.017 0.000 2.777 208 T HA 0.251 4.600 4.350 -0.002 0.000 0.266 208 T C 0.838 175.523 174.700 -0.026 0.000 1.040 208 T CA 1.595 63.682 62.100 -0.023 0.000 1.141 208 T CB -0.214 68.639 68.868 -0.025 0.000 0.868 208 T HN 1.247 nan 8.240 nan 0.000 0.444 209 A N 0.268 123.081 122.820 -0.013 0.000 2.556 209 A HA 0.771 5.089 4.320 -0.002 0.000 0.294 209 A C -1.544 176.060 177.584 0.033 0.000 1.091 209 A CA -0.913 51.134 52.037 0.017 0.000 0.704 209 A CB 1.238 20.255 19.000 0.028 0.000 1.300 209 A HN 0.289 nan 8.150 nan 0.000 0.406 210 L N 1.098 122.361 121.223 0.067 0.000 2.354 210 L HA 0.848 5.186 4.340 -0.002 0.000 0.269 210 L C 0.219 177.154 176.870 0.109 0.000 1.005 210 L CA -0.636 54.246 54.840 0.070 0.000 0.819 210 L CB 2.260 44.339 42.059 0.034 0.000 1.311 210 L HN 0.911 nan 8.230 nan 0.000 0.423 211 S N -0.026 115.735 115.700 0.103 0.000 2.579 211 S HA 0.763 5.231 4.470 -0.002 0.000 0.272 211 S C -0.931 173.727 174.600 0.098 0.000 1.141 211 S CA -0.596 57.666 58.200 0.103 0.000 0.843 211 S CB 2.455 65.716 63.200 0.102 0.000 1.122 211 S HN 0.605 nan 8.310 nan 0.000 0.468 212 T N 0.105 114.707 114.554 0.080 0.000 2.887 212 T HA 0.508 4.857 4.350 -0.002 0.000 0.292 212 T C 0.695 175.453 174.700 0.097 0.000 1.087 212 T CA -0.049 62.114 62.100 0.105 0.000 1.009 212 T CB 1.435 70.376 68.868 0.121 0.000 1.203 212 T HN 1.541 nan 8.240 nan 0.000 0.518 213 V N 1.125 121.101 119.914 0.102 0.000 3.611 213 V HA 0.450 4.568 4.120 -0.002 0.000 0.281 213 V C 0.250 176.354 176.094 0.017 0.000 1.247 213 V CA 0.466 62.806 62.300 0.066 0.000 1.198 213 V CB -1.669 30.178 31.823 0.040 0.000 0.977 213 V HN 0.803 nan 8.190 nan 0.000 0.445 214 S N -2.808 112.912 115.700 0.033 0.000 2.580 214 S HA 0.502 4.971 4.470 -0.002 0.000 0.281 214 S C -2.642 171.958 174.600 -0.000 0.000 1.129 214 S CA -0.492 57.701 58.200 -0.012 0.000 0.862 214 S CB 1.476 64.651 63.200 -0.041 0.000 1.090 214 S HN 0.012 nan 8.310 nan 0.000 0.451 215 P HA -0.058 nan 4.420 nan 0.000 0.216 215 P C 1.453 178.723 177.300 -0.050 0.000 1.150 215 P CA 1.506 64.578 63.100 -0.047 0.000 0.843 215 P CB 0.019 31.683 31.700 -0.059 0.000 0.787 216 S N -2.042 113.629 115.700 -0.048 0.000 2.371 216 S HA -0.162 4.306 4.470 -0.002 0.000 0.224 216 S C 1.803 176.368 174.600 -0.059 0.000 1.029 216 S CA 0.726 58.887 58.200 -0.066 0.000 0.978 216 S CB -1.107 62.046 63.200 -0.077 0.000 0.833 216 S HN 0.140 nan 8.310 nan 0.000 0.466 217 Y N 2.498 122.703 120.300 -0.159 0.000 2.274 217 Y HA -0.061 4.488 4.550 -0.002 0.000 0.290 217 Y C 2.321 178.152 175.900 -0.114 0.000 1.145 217 Y CA 0.565 58.567 58.100 -0.164 0.000 1.203 217 Y CB -0.814 37.578 38.460 -0.114 0.000 0.984 217 Y HN 0.222 nan 8.280 nan 0.000 0.533 218 A N 0.122 122.878 122.820 -0.108 0.000 1.940 218 A HA -0.227 4.091 4.320 -0.002 0.000 0.219 218 A C 2.081 179.561 177.584 -0.174 0.000 1.176 218 A CA 2.054 54.000 52.037 -0.152 0.000 0.631 218 A CB -0.593 18.356 19.000 -0.085 0.000 0.814 218 A HN 0.638 nan 8.150 nan 0.000 0.446 219 E N -0.453 119.657 120.200 -0.151 0.000 2.112 219 E HA -0.134 4.214 4.350 -0.002 0.000 0.190 219 E C 1.933 178.439 176.600 -0.156 0.000 0.979 219 E CA 1.015 57.337 56.400 -0.130 0.000 0.814 219 E CB -0.158 29.483 29.700 -0.098 0.000 0.762 219 E HN 0.741 nan 8.360 nan 0.000 0.460 220 E N 1.133 121.176 120.200 -0.263 0.000 2.110 220 E HA -0.173 4.176 4.350 -0.002 0.000 0.193 220 E C 2.233 178.734 176.600 -0.165 0.000 0.988 220 E CA 1.179 57.363 56.400 -0.360 0.000 0.804 220 E CB -0.351 28.778 29.700 -0.952 0.000 0.745 220 E HN 0.441 nan 8.360 nan 0.000 0.458 221 I N -1.296 119.096 120.570 -0.297 0.000 3.241 221 I HA -0.097 4.072 4.170 -0.002 0.000 0.280 221 I C 1.581 177.661 176.117 -0.062 0.000 1.320 221 I CA 0.838 62.032 61.300 -0.177 0.000 1.413 221 I CB -0.157 37.647 38.000 -0.327 0.000 1.060 221 I HN 0.007 nan 8.210 nan 0.000 0.500 222 L N 1.388 122.579 121.223 -0.052 0.000 2.592 222 L HA 0.161 4.500 4.340 -0.002 0.000 0.227 222 L C 1.151 178.033 176.870 0.021 0.000 1.127 222 L CA 0.163 54.993 54.840 -0.016 0.000 0.884 222 L CB -0.358 41.684 42.059 -0.028 0.000 1.065 222 L HN 0.457 nan 8.230 nan 0.000 0.457 223 T N -4.344 110.244 114.554 0.057 0.000 2.943 223 T HA 0.535 4.884 4.350 -0.002 0.000 0.284 223 T C 1.112 175.866 174.700 0.090 0.000 1.015 223 T CA -0.129 62.023 62.100 0.087 0.000 1.042 223 T CB 2.483 71.438 68.868 0.145 0.000 1.055 223 T HN 0.019 nan 8.240 nan 0.000 0.500 224 A N 1.064 123.915 122.820 0.052 0.000 2.067 224 A HA -0.039 4.280 4.320 -0.002 0.000 0.219 224 A C 2.178 179.747 177.584 -0.025 0.000 1.158 224 A CA 1.068 53.115 52.037 0.016 0.000 0.661 224 A CB -0.697 18.304 19.000 0.002 0.000 0.801 224 A HN 0.921 nan 8.150 nan 0.000 0.452 225 E N -0.602 119.583 120.200 -0.026 0.000 2.153 225 E HA -0.159 4.190 4.350 -0.002 0.000 0.194 225 E C 0.887 177.230 176.600 -0.429 0.000 0.988 225 E CA 1.140 57.396 56.400 -0.239 0.000 0.811 225 E CB -0.440 29.095 29.700 -0.274 0.000 0.746 225 E HN 0.765 nan 8.360 nan 0.000 0.466 226 F N -0.188 119.748 119.950 -0.023 0.000 2.767 226 F HA 0.374 4.899 4.527 -0.003 0.000 0.323 226 F C 2.196 177.960 175.800 -0.060 0.000 1.091 226 F CA 0.052 58.035 58.000 -0.028 0.000 1.192 226 F CB 0.513 39.535 39.000 0.038 0.000 1.056 226 F HN 0.048 nan 8.300 nan 0.000 0.571 227 G N 0.071 108.926 108.800 0.092 0.000 2.572 227 G HA2 -0.088 3.871 3.960 -0.002 0.000 0.216 227 G HA3 -0.088 3.871 3.960 -0.002 0.000 0.216 227 G C 1.112 176.023 174.900 0.018 0.000 1.133 227 G CA 0.186 45.311 45.100 0.042 0.000 0.791 227 G HN 0.141 nan 8.290 nan 0.000 0.538 228 M N -0.345 119.249 119.600 -0.011 0.000 2.253 228 M HA -0.221 4.258 4.480 -0.002 0.000 0.199 228 M C 1.578 177.888 176.300 0.016 0.000 0.342 228 M CA 1.092 56.374 55.300 -0.029 0.000 0.417 228 M CB -2.214 30.353 32.600 -0.055 0.000 1.338 228 M HN 1.125 nan 8.290 nan 0.000 0.920 229 G N -1.017 107.811 108.800 0.047 0.000 2.225 229 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.254 229 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.254 229 G C 0.603 175.626 174.900 0.206 0.000 0.988 229 G CA 0.377 45.555 45.100 0.130 0.000 0.625 229 G HN 0.545 nan 8.290 nan 0.000 0.527 230 L N 1.547 122.841 121.223 0.118 0.000 2.607 230 L HA 0.194 4.533 4.340 -0.002 0.000 0.228 230 L C 2.603 179.519 176.870 0.076 0.000 1.123 230 L CA 0.697 55.598 54.840 0.103 0.000 0.890 230 L CB -0.117 41.956 42.059 0.024 0.000 1.103 230 L HN 0.456 nan 8.230 nan 0.000 0.468 231 E N 1.127 121.366 120.200 0.066 0.000 2.130 231 E HA -0.209 4.139 4.350 -0.002 0.000 0.196 231 E C 1.898 178.527 176.600 0.048 0.000 0.998 231 E CA 1.711 58.137 56.400 0.044 0.000 0.806 231 E CB -0.468 29.258 29.700 0.042 0.000 0.738 231 E HN 0.394 nan 8.360 nan 0.000 0.459 232 G N 1.606 110.447 108.800 0.068 0.000 2.404 232 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.215 232 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.215 232 G C 1.848 176.783 174.900 0.059 0.000 1.174 232 G CA 1.337 46.473 45.100 0.060 0.000 0.780 232 G HN 0.220 nan 8.290 nan 0.000 0.537 233 V N 1.288 121.251 119.914 0.082 0.000 2.233 233 V HA -0.205 3.913 4.120 -0.002 0.000 0.247 233 V C 2.824 178.947 176.094 0.049 0.000 1.050 233 V CA 1.932 64.274 62.300 0.071 0.000 1.010 233 V CB -0.508 31.366 31.823 0.086 0.000 0.637 233 V HN 0.386 nan 8.190 nan 0.000 0.444 234 I N 0.678 121.271 120.570 0.038 0.000 2.208 234 I HA -0.186 3.982 4.170 -0.002 0.000 0.245 234 I C 2.630 178.760 176.117 0.022 0.000 1.097 234 I CA 1.769 63.081 61.300 0.020 0.000 1.363 234 I CB -1.021 36.980 38.000 0.000 0.000 1.051 234 I HN 0.409 nan 8.210 nan 0.000 0.413 235 G N 0.434 109.248 108.800 0.023 0.000 2.469 235 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.220 235 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.220 235 G C 1.694 176.618 174.900 0.041 0.000 1.136 235 G CA 1.185 46.299 45.100 0.023 0.000 0.759 235 G HN 0.529 nan 8.290 nan 0.000 0.562 236 S N -0.572 115.156 115.700 0.047 0.000 2.603 236 S HA 0.154 4.623 4.470 -0.002 0.000 0.229 236 S C 1.642 176.320 174.600 0.131 0.000 0.972 236 S CA 0.251 58.486 58.200 0.059 0.000 0.935 236 S CB 0.074 63.298 63.200 0.041 0.000 0.769 236 S HN 0.324 nan 8.310 nan 0.000 0.536 237 R N -0.344 120.233 120.500 0.128 0.000 2.600 237 R HA 0.432 4.771 4.340 -0.002 0.000 0.392 237 R C 1.669 177.988 176.300 0.031 0.000 1.032 237 R CA 0.549 56.730 56.100 0.134 0.000 1.139 237 R CB -0.034 30.283 30.300 0.028 0.000 1.400 237 R HN 0.433 nan 8.270 nan 0.000 0.566 238 A N 1.866 124.742 122.820 0.093 0.000 1.948 238 A HA -0.251 4.067 4.320 -0.002 0.000 0.220 238 A C 1.936 179.507 177.584 -0.022 0.000 1.177 238 A CA 1.900 53.944 52.037 0.012 0.000 0.636 238 A CB -0.788 18.226 19.000 0.023 0.000 0.815 238 A HN 0.505 nan 8.150 nan 0.000 0.449 239 H N -0.160 118.867 119.070 -0.072 0.000 2.489 239 H HA -0.057 4.498 4.556 -0.002 0.000 0.295 239 H C 1.294 176.560 175.328 -0.103 0.000 1.082 239 H CA 1.961 57.962 56.048 -0.079 0.000 1.295 239 H CB -1.179 28.556 29.762 -0.045 0.000 1.380 239 H HN 0.617 nan 8.280 nan 0.000 0.548 240 V N -1.471 118.119 119.914 -0.540 0.000 3.214 240 V HA 0.324 4.442 4.120 -0.002 0.000 0.330 240 V C 0.317 176.268 176.094 -0.238 0.000 1.403 240 V CA -0.664 61.425 62.300 -0.351 0.000 1.143 240 V CB -0.483 31.135 31.823 -0.341 0.000 1.098 240 V HN 0.111 nan 8.190 nan 0.000 0.463 241 L N 2.165 123.206 121.223 -0.304 0.000 2.292 241 L HA 0.643 4.982 4.340 -0.002 0.000 0.284 241 L C -0.352 176.288 176.870 -0.385 0.000 1.065 241 L CA 0.197 54.912 54.840 -0.208 0.000 0.806 241 L CB 0.509 42.487 42.059 -0.134 0.000 1.175 241 L HN 0.366 nan 8.230 nan 0.000 0.431 242 H N 3.130 122.156 119.070 -0.073 0.000 2.747 242 H HA 0.667 5.221 4.556 -0.002 0.000 0.371 242 H C -0.621 174.656 175.328 -0.084 0.000 1.161 242 H CA -0.762 55.234 56.048 -0.087 0.000 1.167 242 H CB 2.146 31.842 29.762 -0.111 0.000 1.732 242 H HN 0.802 nan 8.280 nan 0.000 0.544 243 G N 1.688 110.503 108.800 0.025 0.000 2.626 243 G HA2 0.557 4.516 3.960 -0.002 0.000 0.304 243 G HA3 0.557 4.516 3.960 -0.002 0.000 0.304 243 G C -0.806 174.051 174.900 -0.071 0.000 1.385 243 G CA -0.461 44.628 45.100 -0.018 0.000 0.957 243 G HN 0.468 nan 8.290 nan 0.000 0.504 244 I N 2.605 123.113 120.570 -0.104 0.000 2.478 244 I HA 0.207 4.376 4.170 -0.002 0.000 0.287 244 I C 0.061 176.140 176.117 -0.065 0.000 1.042 244 I CA -1.069 60.126 61.300 -0.174 0.000 1.067 244 I CB 2.235 39.942 38.000 -0.488 0.000 1.233 244 I HN 0.084 nan 8.210 nan 0.000 0.431 245 V N 6.235 126.099 119.914 -0.083 0.000 2.763 245 V HA 0.003 4.122 4.120 -0.002 0.000 0.306 245 V C 0.704 176.729 176.094 -0.115 0.000 1.059 245 V CA 0.045 62.284 62.300 -0.102 0.000 1.138 245 V CB 0.411 32.149 31.823 -0.141 0.000 0.940 245 V HN 0.676 nan 8.190 nan 0.000 0.489 246 N N 2.332 120.923 118.700 -0.182 0.000 2.354 246 N HA 0.383 5.122 4.740 -0.002 0.000 0.246 246 N C 0.238 175.233 175.510 -0.859 0.000 1.285 246 N CA 0.397 53.181 53.050 -0.443 0.000 0.925 246 N CB 1.030 39.334 38.487 -0.305 0.000 1.174 246 N HN 0.829 nan 8.380 nan 0.000 0.478 247 G N -1.037 106.640 108.800 -1.870 0.000 3.016 247 G HA2 0.726 4.685 3.960 -0.002 0.000 0.270 247 G HA3 0.726 4.685 3.960 -0.002 0.000 0.270 247 G C -0.384 173.559 174.900 -1.594 0.000 1.352 247 G CA -0.592 43.638 45.100 -1.451 0.000 1.060 247 G HN 0.587 nan 8.290 nan 0.000 0.538 248 I N -2.905 117.155 120.570 -0.851 0.000 3.206 248 I HA 0.565 4.733 4.170 -0.002 0.000 0.313 248 I C -1.509 174.666 176.117 0.096 0.000 1.103 248 I CA -0.991 60.094 61.300 -0.358 0.000 0.985 248 I CB 2.632 40.355 38.000 -0.461 0.000 1.240 248 I HN 0.296 nan 8.210 nan 0.000 0.464 249 D N 2.614 123.228 120.400 0.357 0.000 2.365 249 D HA 0.368 5.007 4.640 -0.002 0.000 0.237 249 D C 0.701 177.238 176.300 0.396 0.000 1.190 249 D CA -0.083 54.161 54.000 0.407 0.000 0.867 249 D CB 1.703 42.764 40.800 0.435 0.000 1.050 249 D HN 0.699 nan 8.370 nan 0.000 0.491 250 A N 3.912 126.897 122.820 0.275 0.000 2.235 250 A HA -0.045 4.273 4.320 -0.002 0.000 0.208 250 A C 1.426 179.153 177.584 0.238 0.000 1.172 250 A CA 0.403 52.594 52.037 0.257 0.000 0.786 250 A CB 0.175 19.269 19.000 0.156 0.000 0.804 250 A HN 0.458 nan 8.150 nan 0.000 0.479 251 D N -0.509 120.025 120.400 0.223 0.000 2.201 251 D HA -0.029 4.610 4.640 -0.002 0.000 0.209 251 D C 1.963 178.369 176.300 0.177 0.000 0.961 251 D CA 1.003 55.101 54.000 0.163 0.000 0.861 251 D CB -0.173 40.703 40.800 0.127 0.000 0.997 251 D HN 0.201 nan 8.370 nan 0.000 0.486 252 V N -0.175 119.878 119.914 0.232 0.000 2.453 252 V HA -0.125 3.993 4.120 -0.002 0.000 0.247 252 V C 0.219 176.388 176.094 0.126 0.000 1.048 252 V CA 0.844 63.243 62.300 0.165 0.000 1.049 252 V CB -0.178 31.764 31.823 0.199 0.000 0.672 252 V HN 0.184 nan 8.190 nan 0.000 0.457 253 W N 1.211 122.670 121.300 0.265 0.000 2.406 253 W HA 0.514 5.173 4.660 -0.002 0.000 0.308 253 W C -0.004 176.734 176.519 0.365 0.000 0.965 253 W CA -0.456 57.100 57.345 0.353 0.000 1.589 253 W CB 0.344 29.967 29.460 0.271 0.000 1.417 253 W HN -0.054 nan 8.180 nan 0.000 0.415 254 N N 2.879 121.804 118.700 0.375 0.000 2.480 254 N HA 0.340 5.079 4.740 -0.002 0.000 0.289 254 N C -2.138 173.261 175.510 -0.186 0.000 1.073 254 N CA -2.284 50.815 53.050 0.081 0.000 0.885 254 N CB 2.709 41.229 38.487 0.055 0.000 1.421 254 N HN -0.105 nan 8.380 nan 0.000 0.503 255 P HA 0.075 nan 4.420 nan 0.000 0.229 255 P C 0.745 177.682 177.300 -0.604 0.000 1.160 255 P CA 0.552 63.079 63.100 -0.955 0.000 0.777 255 P CB 0.311 31.058 31.700 -1.588 0.000 0.814 256 A N -0.297 122.302 122.820 -0.367 0.000 2.119 256 A HA -0.056 4.263 4.320 -0.002 0.000 0.217 256 A C 1.886 179.399 177.584 -0.118 0.000 1.153 256 A CA 2.076 53.988 52.037 -0.209 0.000 0.692 256 A CB -1.267 17.654 19.000 -0.131 0.000 0.799 256 A HN 0.354 nan 8.150 nan 0.000 0.458 257 T N -4.850 109.647 114.554 -0.094 0.000 3.041 257 T HA 0.130 4.479 4.350 -0.002 0.000 0.276 257 T C 0.121 174.828 174.700 0.012 0.000 0.948 257 T CA 0.148 62.230 62.100 -0.028 0.000 0.885 257 T CB -0.271 68.594 68.868 -0.006 0.000 1.175 257 T HN 0.131 nan 8.240 nan 0.000 0.529 258 D N 3.132 123.534 120.400 0.004 0.000 2.583 258 D HA -0.075 4.563 4.640 -0.002 0.000 0.232 258 D C 1.190 177.519 176.300 0.048 0.000 1.128 258 D CA 0.350 54.384 54.000 0.056 0.000 0.859 258 D CB 0.594 41.448 40.800 0.090 0.000 1.169 258 D HN 0.599 nan 8.370 nan 0.000 0.481 259 H N 3.347 122.371 119.070 -0.076 0.000 2.575 259 H HA 0.073 4.627 4.556 -0.002 0.000 0.267 259 H C 1.376 176.642 175.328 -0.103 0.000 0.966 259 H CA 0.053 56.052 56.048 -0.082 0.000 1.165 259 H CB -0.007 29.704 29.762 -0.086 0.000 1.433 259 H HN 0.365 nan 8.280 nan 0.000 0.544 260 L N 1.670 122.500 121.223 -0.656 0.000 2.592 260 L HA 0.261 4.600 4.340 -0.002 0.000 0.227 260 L C 0.944 177.677 176.870 -0.229 0.000 1.127 260 L CA -0.024 54.453 54.840 -0.605 0.000 0.884 260 L CB 0.063 41.573 42.059 -0.914 0.000 1.065 260 L HN 0.248 nan 8.230 nan 0.000 0.457 261 I N -5.704 114.819 120.570 -0.079 0.000 3.023 261 I HA 0.253 4.421 4.170 -0.002 0.000 0.312 261 I C 1.321 177.488 176.117 0.083 0.000 1.056 261 I CA -0.745 60.596 61.300 0.070 0.000 1.033 261 I CB 1.381 39.496 38.000 0.193 0.000 1.233 261 I HN -0.084 nan 8.210 nan 0.000 0.462 262 H N 1.141 120.244 119.070 0.055 0.000 2.363 262 H HA 0.152 4.707 4.556 -0.002 0.000 0.301 262 H C -0.450 174.914 175.328 0.062 0.000 1.074 262 H CA 1.256 57.333 56.048 0.048 0.000 1.354 262 H CB 0.584 30.378 29.762 0.053 0.000 1.397 262 H HN 0.631 nan 8.280 nan 0.000 0.516 263 D N 0.564 121.116 120.400 0.253 0.000 2.964 263 D HA 0.148 4.787 4.640 -0.002 0.000 0.234 263 D C -0.914 175.529 176.300 0.238 0.000 1.223 263 D CA -0.527 53.600 54.000 0.212 0.000 0.889 263 D CB 1.794 42.737 40.800 0.238 0.000 1.609 263 D HN 0.239 nan 8.370 nan 0.000 0.523 264 N N 0.814 119.605 118.700 0.151 0.000 2.483 264 N HA 0.498 5.237 4.740 -0.002 0.000 0.269 264 N C -0.881 174.747 175.510 0.197 0.000 1.209 264 N CA -0.099 53.000 53.050 0.081 0.000 0.969 264 N CB 0.774 39.253 38.487 -0.014 0.000 1.173 264 N HN 0.425 nan 8.380 nan 0.000 0.475 265 Y N -2.782 117.499 120.300 -0.031 0.000 2.713 265 Y HA 0.656 5.205 4.550 -0.002 0.000 0.335 265 Y C -0.972 174.900 175.900 -0.048 0.000 1.222 265 Y CA -1.344 56.739 58.100 -0.027 0.000 1.061 265 Y CB 0.686 39.136 38.460 -0.016 0.000 1.314 265 Y HN 0.519 nan 8.280 nan 0.000 0.453 266 S N 0.054 115.816 115.700 0.103 0.000 2.704 266 S HA 0.785 5.253 4.470 -0.002 0.000 0.296 266 S C 0.626 175.292 174.600 0.110 0.000 1.138 266 S CA -0.471 57.739 58.200 0.017 0.000 0.875 266 S CB 1.416 64.614 63.200 -0.004 0.000 1.151 266 S HN 1.530 nan 8.310 nan 0.000 0.500 267 A N 0.669 123.521 122.820 0.054 0.000 1.933 267 A HA 0.217 4.535 4.320 -0.002 0.000 0.218 267 A C 2.224 179.836 177.584 0.046 0.000 1.175 267 A CA 1.905 53.975 52.037 0.054 0.000 0.628 267 A CB -1.566 17.446 19.000 0.020 0.000 0.814 267 A HN 1.424 nan 8.150 nan 0.000 0.444 268 A N -0.749 122.093 122.820 0.036 0.000 2.016 268 A HA -0.004 4.314 4.320 -0.002 0.000 0.217 268 A C 1.164 178.771 177.584 0.039 0.000 1.162 268 A CA 1.226 53.281 52.037 0.029 0.000 0.662 268 A CB -0.190 18.821 19.000 0.018 0.000 0.812 268 A HN 0.486 nan 8.150 nan 0.000 0.450 269 N N 0.169 118.907 118.700 0.062 0.000 2.682 269 N HA 0.351 5.090 4.740 -0.002 0.000 0.252 269 N C -0.221 175.354 175.510 0.108 0.000 1.081 269 N CA -0.289 52.803 53.050 0.070 0.000 0.844 269 N CB 0.780 39.309 38.487 0.071 0.000 1.167 269 N HN 0.193 nan 8.380 nan 0.000 0.523 270 L N 2.135 123.399 121.223 0.069 0.000 2.567 270 L HA 0.105 4.444 4.340 -0.002 0.000 0.225 270 L C 2.563 179.412 176.870 -0.035 0.000 1.119 270 L CA 0.367 55.224 54.840 0.028 0.000 0.871 270 L CB -0.184 41.885 42.059 0.016 0.000 1.036 270 L HN 0.529 nan 8.230 nan 0.000 0.459 271 K N 0.495 120.896 120.400 0.003 0.000 2.059 271 K HA -0.255 4.064 4.320 -0.002 0.000 0.212 271 K C 1.637 178.222 176.600 -0.026 0.000 1.050 271 K CA 2.256 58.538 56.287 -0.008 0.000 0.927 271 K CB -1.119 31.388 32.500 0.011 0.000 0.714 271 K HN 0.331 nan 8.250 nan 0.000 0.447 272 N N 0.161 118.862 118.700 0.002 0.000 2.443 272 N HA -0.086 4.652 4.740 -0.002 0.000 0.184 272 N C 1.741 177.202 175.510 -0.081 0.000 1.037 272 N CA 0.900 53.960 53.050 0.017 0.000 0.896 272 N CB -0.167 38.390 38.487 0.117 0.000 0.959 272 N HN 0.575 nan 8.380 nan 0.000 0.442 273 R N 0.540 120.863 120.500 -0.294 0.000 2.127 273 R HA -0.026 4.313 4.340 -0.002 0.000 0.238 273 R C 2.043 178.252 176.300 -0.151 0.000 1.134 273 R CA 1.165 57.021 56.100 -0.406 0.000 0.975 273 R CB -0.313 29.674 30.300 -0.522 0.000 0.865 273 R HN 0.179 nan 8.270 nan 0.000 0.447 274 A N 1.410 124.173 122.820 -0.094 0.000 1.978 274 A HA -0.150 4.168 4.320 -0.002 0.000 0.220 274 A C 2.144 179.702 177.584 -0.042 0.000 1.170 274 A CA 1.244 53.251 52.037 -0.050 0.000 0.636 274 A CB -0.487 18.493 19.000 -0.032 0.000 0.810 274 A HN 0.198 nan 8.150 nan 0.000 0.448 275 L N -0.418 120.787 121.223 -0.030 0.000 2.093 275 L HA -0.170 4.169 4.340 -0.002 0.000 0.208 275 L C 2.195 179.020 176.870 -0.075 0.000 1.085 275 L CA 1.133 55.951 54.840 -0.038 0.000 0.755 275 L CB -0.687 41.393 42.059 0.036 0.000 0.904 275 L HN 0.379 nan 8.230 nan 0.000 0.435 276 N N 0.465 119.157 118.700 -0.013 0.000 2.244 276 N HA -0.182 4.556 4.740 -0.002 0.000 0.183 276 N C 1.794 177.302 175.510 -0.002 0.000 1.016 276 N CA 1.007 54.070 53.050 0.022 0.000 0.866 276 N CB -0.055 38.487 38.487 0.091 0.000 0.980 276 N HN 0.359 nan 8.380 nan 0.000 0.430 277 K N 1.814 122.201 120.400 -0.021 0.000 2.063 277 K HA -0.136 4.183 4.320 -0.002 0.000 0.208 277 K C 2.027 178.617 176.600 -0.017 0.000 1.048 277 K CA 1.232 57.509 56.287 -0.017 0.000 0.928 277 K CB 0.056 32.539 32.500 -0.028 0.000 0.713 277 K HN -0.005 nan 8.250 nan 0.000 0.442 278 K N 0.072 120.446 120.400 -0.043 0.000 2.009 278 K HA -0.171 4.148 4.320 -0.002 0.000 0.210 278 K C 2.013 178.588 176.600 -0.042 0.000 1.049 278 K CA 1.480 57.738 56.287 -0.049 0.000 0.929 278 K CB -0.265 32.186 32.500 -0.081 0.000 0.714 278 K HN 0.244 nan 8.250 nan 0.000 0.440 279 A N 0.705 123.468 122.820 -0.096 0.000 1.902 279 A HA -0.116 4.202 4.320 -0.002 0.000 0.217 279 A C 2.260 179.896 177.584 0.086 0.000 1.181 279 A CA 1.688 53.694 52.037 -0.053 0.000 0.623 279 A CB -0.646 18.280 19.000 -0.122 0.000 0.818 279 A HN 0.200 nan 8.150 nan 0.000 0.443 280 V N -0.134 119.843 119.914 0.106 0.000 2.287 280 V HA -0.273 3.845 4.120 -0.002 0.000 0.248 280 V C 3.042 179.301 176.094 0.275 0.000 1.053 280 V CA 1.999 64.431 62.300 0.220 0.000 1.027 280 V CB -1.241 30.669 31.823 0.145 0.000 0.646 280 V HN 0.617 nan 8.190 nan 0.000 0.447 281 A N -0.664 122.239 122.820 0.139 0.000 2.019 281 A HA -0.224 4.095 4.320 -0.002 0.000 0.219 281 A C 2.169 179.838 177.584 0.142 0.000 1.164 281 A CA 1.835 53.947 52.037 0.124 0.000 0.644 281 A CB -0.363 18.667 19.000 0.050 0.000 0.805 281 A HN 0.672 nan 8.150 nan 0.000 0.449 282 E N -1.781 118.491 120.200 0.120 0.000 2.122 282 E HA -0.107 4.241 4.350 -0.002 0.000 0.190 282 E C 1.871 178.525 176.600 0.089 0.000 0.977 282 E CA 0.900 57.351 56.400 0.085 0.000 0.820 282 E CB -0.258 29.472 29.700 0.050 0.000 0.770 282 E HN 0.898 nan 8.360 nan 0.000 0.462 283 H N 0.150 119.251 119.070 0.051 0.000 2.319 283 H HA -0.126 4.429 4.556 -0.003 0.000 0.299 283 H C 1.418 176.682 175.328 -0.106 0.000 1.092 283 H CA 1.642 57.665 56.048 -0.041 0.000 1.302 283 H CB -0.112 29.600 29.762 -0.083 0.000 1.373 283 H HN 0.051 nan 8.280 nan 0.000 0.497 284 F N 0.473 120.465 119.950 0.070 0.000 2.748 284 F HA 0.156 4.682 4.527 -0.002 0.000 0.299 284 F C 0.795 176.583 175.800 -0.018 0.000 1.154 284 F CA 0.569 58.586 58.000 0.027 0.000 1.446 284 F CB 0.224 39.279 39.000 0.091 0.000 1.112 284 F HN 0.086 nan 8.300 nan 0.000 0.584 285 R N 0.709 121.269 120.500 0.099 0.000 3.531 285 R HA -0.200 4.139 4.340 -0.002 0.000 0.280 285 R C -0.313 176.040 176.300 0.089 0.000 1.130 285 R CA 0.876 57.011 56.100 0.058 0.000 0.757 285 R CB -2.951 27.357 30.300 0.013 0.000 1.218 285 R HN 0.462 nan 8.270 nan 0.000 0.454 286 I N -3.296 117.341 120.570 0.112 0.000 3.100 286 I HA 0.474 4.643 4.170 -0.002 0.000 0.312 286 I C 0.393 176.544 176.117 0.058 0.000 1.063 286 I CA -1.151 60.199 61.300 0.084 0.000 1.031 286 I CB 0.820 38.865 38.000 0.076 0.000 1.243 286 I HN -0.274 nan 8.210 nan 0.000 0.483 287 D N 1.848 122.273 120.400 0.042 0.000 2.449 287 D HA 0.066 4.704 4.640 -0.002 0.000 0.236 287 D C -0.782 175.529 176.300 0.019 0.000 1.149 287 D CA 0.682 54.699 54.000 0.029 0.000 0.878 287 D CB 0.591 41.403 40.800 0.021 0.000 1.198 287 D HN 0.572 nan 8.370 nan 0.000 0.446 288 D N 1.018 121.427 120.400 0.015 0.000 2.464 288 D HA 0.271 4.910 4.640 -0.002 0.000 0.243 288 D C -1.099 175.203 176.300 0.002 0.000 1.104 288 D CA -0.594 53.410 54.000 0.007 0.000 0.883 288 D CB 0.273 41.078 40.800 0.009 0.000 1.050 288 D HN 0.309 nan 8.370 nan 0.000 0.524 289 D N 0.025 120.423 120.400 -0.004 0.000 2.812 289 D HA 0.393 5.032 4.640 -0.002 0.000 0.318 289 D C 0.908 177.206 176.300 -0.003 0.000 1.234 289 D CA -0.927 53.072 54.000 -0.001 0.000 0.989 289 D CB 0.238 41.040 40.800 0.002 0.000 1.442 289 D HN 0.148 nan 8.370 nan 0.000 0.537 290 G N -0.985 107.821 108.800 0.010 0.000 3.233 290 G HA2 0.257 4.215 3.960 -0.002 0.000 0.227 290 G HA3 0.257 4.215 3.960 -0.002 0.000 0.227 290 G C 0.392 175.328 174.900 0.060 0.000 1.175 290 G CA 0.331 45.449 45.100 0.030 0.000 0.781 290 G HN 0.604 nan 8.290 nan 0.000 0.542 291 S N 0.314 116.016 115.700 0.004 0.000 2.614 291 S HA 0.473 4.942 4.470 -0.002 0.000 0.265 291 S C -2.786 171.654 174.600 -0.267 0.000 1.303 291 S CA -1.405 56.770 58.200 -0.041 0.000 1.000 291 S CB 1.546 64.726 63.200 -0.033 0.000 0.935 291 S HN -0.087 nan 8.310 nan 0.000 0.551 292 P HA 0.185 nan 4.420 nan 0.000 0.263 292 P C -0.965 175.999 177.300 -0.560 0.000 1.195 292 P CA -0.118 62.355 63.100 -1.044 0.000 0.762 292 P CB 0.119 31.323 31.700 -0.827 0.000 0.799 293 L N 6.049 126.934 121.223 -0.563 0.000 2.301 293 L HA 0.478 4.817 4.340 -0.002 0.000 0.278 293 L C -1.150 175.529 176.870 -0.318 0.000 1.022 293 L CA -0.540 54.121 54.840 -0.297 0.000 0.854 293 L CB -0.420 41.521 42.059 -0.196 0.000 1.226 293 L HN 0.092 nan 8.230 nan 0.000 0.429 294 F N 3.829 123.674 119.950 -0.175 0.000 2.371 294 F HA 0.582 5.108 4.527 -0.003 0.000 0.329 294 F C 0.934 176.656 175.800 -0.130 0.000 1.107 294 F CA 0.001 57.928 58.000 -0.122 0.000 1.137 294 F CB 1.013 39.943 39.000 -0.117 0.000 1.214 294 F HN 0.689 nan 8.300 nan 0.000 0.536 295 C N 0.164 119.522 119.300 0.097 0.000 3.154 295 C HA 0.952 5.411 4.460 -0.002 0.000 0.312 295 C C -1.031 173.979 174.990 0.032 0.000 1.349 295 C CA -1.072 57.946 59.018 0.001 0.000 1.518 295 C CB 1.302 29.015 27.740 -0.045 0.000 1.934 295 C HN 0.597 nan 8.230 nan 0.000 0.462 296 V N 1.484 121.397 119.914 -0.001 0.000 2.623 296 V HA 0.536 4.654 4.120 -0.002 0.000 0.304 296 V C -0.671 175.435 176.094 0.020 0.000 1.054 296 V CA -0.197 62.112 62.300 0.015 0.000 0.882 296 V CB 1.667 33.493 31.823 0.004 0.000 1.002 296 V HN 0.819 nan 8.190 nan 0.000 0.424 297 I N 4.188 124.771 120.570 0.023 0.000 2.595 297 I HA 0.585 4.754 4.170 -0.002 0.000 0.275 297 I C -0.239 175.893 176.117 0.025 0.000 1.092 297 I CA 0.015 61.329 61.300 0.023 0.000 1.145 297 I CB 1.408 39.412 38.000 0.008 0.000 1.276 297 I HN 0.601 nan 8.210 nan 0.000 0.497 298 S N 5.152 120.873 115.700 0.036 0.000 2.550 298 S HA 0.557 5.025 4.470 -0.002 0.000 0.270 298 S C -0.545 174.091 174.600 0.061 0.000 1.145 298 S CA -0.877 57.350 58.200 0.044 0.000 0.852 298 S CB 1.920 65.137 63.200 0.028 0.000 1.119 298 S HN 0.535 nan 8.310 nan 0.000 0.465 299 R N 1.537 122.084 120.500 0.079 0.000 2.640 299 R HA 0.235 4.573 4.340 -0.002 0.000 0.270 299 R C -0.548 175.784 176.300 0.054 0.000 1.024 299 R CA 0.238 56.391 56.100 0.088 0.000 1.085 299 R CB 0.065 30.426 30.300 0.101 0.000 0.963 299 R HN 0.555 nan 8.270 nan 0.000 0.426 300 L N 3.800 125.049 121.223 0.043 0.000 2.353 300 L HA 0.254 4.593 4.340 -0.002 0.000 0.269 300 L C 0.238 177.092 176.870 -0.027 0.000 1.085 300 L CA -0.426 54.404 54.840 -0.016 0.000 0.938 300 L CB 0.378 42.421 42.059 -0.027 0.000 1.312 300 L HN 0.776 nan 8.230 nan 0.000 0.429 301 T N -4.084 110.460 114.554 -0.018 0.000 2.864 301 T HA 0.336 4.684 4.350 -0.002 0.000 0.289 301 T C 0.644 175.354 174.700 0.017 0.000 1.082 301 T CA -0.737 61.410 62.100 0.078 0.000 1.009 301 T CB 1.535 70.513 68.868 0.182 0.000 1.234 301 T HN 0.324 nan 8.240 nan 0.000 0.526 302 W N 0.220 121.559 121.300 0.064 0.000 2.436 302 W HA -0.050 4.608 4.660 -0.003 0.000 0.284 302 W C 2.494 179.061 176.519 0.081 0.000 1.225 302 W CA 0.907 58.289 57.345 0.061 0.000 1.271 302 W CB -0.084 29.403 29.460 0.046 0.000 1.114 302 W HN 0.802 nan 8.180 nan 0.000 0.559 303 Q N 1.196 121.176 119.800 0.301 0.000 2.135 303 Q HA -0.193 4.146 4.340 -0.002 0.000 0.204 303 Q C 1.554 177.667 176.000 0.189 0.000 0.981 303 Q CA 1.279 57.244 55.803 0.269 0.000 0.856 303 Q CB -0.105 28.812 28.738 0.299 0.000 0.902 303 Q HN 0.023 nan 8.270 nan 0.000 0.425 304 K N -0.564 119.910 120.400 0.124 0.000 2.444 304 K HA 0.065 4.384 4.320 -0.002 0.000 0.193 304 K C 0.779 177.406 176.600 0.045 0.000 1.024 304 K CA 0.689 57.014 56.287 0.064 0.000 1.077 304 K CB 0.103 32.627 32.500 0.040 0.000 0.833 304 K HN 0.431 nan 8.250 nan 0.000 0.517 305 G N 2.175 111.009 108.800 0.057 0.000 2.198 305 G HA2 -0.229 3.729 3.960 -0.002 0.000 0.260 305 G HA3 -0.229 3.729 3.960 -0.002 0.000 0.260 305 G C 0.767 175.641 174.900 -0.043 0.000 1.025 305 G CA 0.172 45.295 45.100 0.039 0.000 0.769 305 G HN 0.248 nan 8.290 nan 0.000 0.507 306 I N 1.610 122.101 120.570 -0.131 0.000 2.493 306 I HA -0.071 4.098 4.170 -0.002 0.000 0.254 306 I C 2.566 178.546 176.117 -0.229 0.000 1.160 306 I CA 1.846 63.045 61.300 -0.169 0.000 1.445 306 I CB -0.839 37.051 38.000 -0.183 0.000 1.086 306 I HN 0.560 nan 8.210 nan 0.000 0.433 307 D N 1.317 121.512 120.400 -0.343 0.000 2.117 307 D HA -0.210 4.429 4.640 -0.002 0.000 0.197 307 D C 2.115 178.351 176.300 -0.106 0.000 0.987 307 D CA 1.151 54.986 54.000 -0.275 0.000 0.829 307 D CB -0.742 39.881 40.800 -0.295 0.000 0.961 307 D HN 0.328 nan 8.370 nan 0.000 0.460 308 L N -0.731 120.457 121.223 -0.059 0.000 2.093 308 L HA -0.085 4.253 4.340 -0.002 0.000 0.208 308 L C 2.776 179.613 176.870 -0.053 0.000 1.085 308 L CA 0.751 55.577 54.840 -0.024 0.000 0.755 308 L CB -0.519 41.555 42.059 0.024 0.000 0.904 308 L HN 0.006 nan 8.230 nan 0.000 0.435 309 M N 0.764 120.327 119.600 -0.062 0.000 2.086 309 M HA -0.130 4.348 4.480 -0.002 0.000 0.261 309 M C 2.343 178.594 176.300 -0.083 0.000 1.067 309 M CA 2.068 57.323 55.300 -0.075 0.000 1.116 309 M CB -0.566 31.996 32.600 -0.062 0.000 1.348 309 M HN 0.175 nan 8.290 nan 0.000 0.407 310 A N -0.530 122.241 122.820 -0.081 0.000 1.978 310 A HA -0.143 4.176 4.320 -0.002 0.000 0.220 310 A C 1.988 179.542 177.584 -0.051 0.000 1.170 310 A CA 1.757 53.755 52.037 -0.065 0.000 0.636 310 A CB -0.776 18.181 19.000 -0.071 0.000 0.810 310 A HN 0.601 nan 8.150 nan 0.000 0.448 311 E N -0.672 119.497 120.200 -0.051 0.000 2.481 311 E HA 0.121 4.470 4.350 -0.002 0.000 0.195 311 E C 1.617 178.180 176.600 -0.062 0.000 1.047 311 E CA 0.748 57.123 56.400 -0.041 0.000 0.867 311 E CB 0.025 29.709 29.700 -0.028 0.000 0.858 311 E HN 0.600 nan 8.360 nan 0.000 0.513 312 A N 0.206 122.972 122.820 -0.090 0.000 2.303 312 A HA 0.097 4.415 4.320 -0.002 0.000 0.217 312 A C 2.231 179.719 177.584 -0.160 0.000 1.205 312 A CA -0.031 51.925 52.037 -0.134 0.000 0.875 312 A CB 0.153 19.052 19.000 -0.168 0.000 0.910 312 A HN 0.057 nan 8.150 nan 0.000 0.501 313 V N 0.789 120.627 119.914 -0.127 0.000 2.332 313 V HA -0.262 3.857 4.120 -0.002 0.000 0.248 313 V C 2.102 178.083 176.094 -0.189 0.000 1.055 313 V CA 2.391 64.601 62.300 -0.149 0.000 1.038 313 V CB -0.665 31.113 31.823 -0.075 0.000 0.651 313 V HN 0.474 nan 8.190 nan 0.000 0.450 314 D N -0.320 120.020 120.400 -0.101 0.000 2.149 314 D HA -0.197 4.442 4.640 -0.002 0.000 0.198 314 D C 2.187 178.397 176.300 -0.150 0.000 0.990 314 D CA 1.506 55.456 54.000 -0.083 0.000 0.839 314 D CB -0.174 40.643 40.800 0.029 0.000 0.948 314 D HN 0.502 nan 8.370 nan 0.000 0.460 315 E N 0.534 120.645 120.200 -0.149 0.000 2.077 315 E HA -0.119 4.230 4.350 -0.002 0.000 0.193 315 E C 2.140 178.613 176.600 -0.212 0.000 0.989 315 E CA 0.610 56.913 56.400 -0.162 0.000 0.800 315 E CB -0.192 29.406 29.700 -0.170 0.000 0.746 315 E HN 0.201 nan 8.360 nan 0.000 0.452 316 I N 0.082 120.483 120.570 -0.282 0.000 2.163 316 I HA -0.254 3.914 4.170 -0.002 0.000 0.243 316 I C 2.253 178.232 176.117 -0.230 0.000 1.085 316 I CA 1.017 62.117 61.300 -0.333 0.000 1.347 316 I CB -1.016 36.753 38.000 -0.385 0.000 1.044 316 I HN 0.085 nan 8.210 nan 0.000 0.408 317 V N 1.471 121.214 119.914 -0.284 0.000 2.307 317 V HA -0.234 3.884 4.120 -0.002 0.000 0.245 317 V C 2.755 178.745 176.094 -0.173 0.000 1.045 317 V CA 2.048 64.175 62.300 -0.288 0.000 1.024 317 V CB -0.928 30.548 31.823 -0.578 0.000 0.651 317 V HN 0.570 nan 8.190 nan 0.000 0.449 318 S N 0.326 115.937 115.700 -0.148 0.000 2.419 318 S HA -0.166 4.302 4.470 -0.002 0.000 0.235 318 S C 1.824 176.382 174.600 -0.070 0.000 1.019 318 S CA 1.578 59.727 58.200 -0.085 0.000 0.982 318 S CB -0.721 62.438 63.200 -0.068 0.000 0.789 318 S HN 0.544 nan 8.310 nan 0.000 0.490 319 L N 0.904 122.080 121.223 -0.079 0.000 2.552 319 L HA 0.254 4.592 4.340 -0.002 0.000 0.227 319 L C 1.973 178.836 176.870 -0.011 0.000 1.146 319 L CA 0.475 55.290 54.840 -0.041 0.000 0.858 319 L CB -0.621 41.416 42.059 -0.036 0.000 0.969 319 L HN 0.647 nan 8.230 nan 0.000 0.451 320 G N -0.501 108.280 108.800 -0.033 0.000 2.157 320 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.239 320 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.239 320 G C 0.467 175.357 174.900 -0.016 0.000 0.982 320 G CA -0.216 44.875 45.100 -0.015 0.000 0.650 320 G HN 0.507 nan 8.290 nan 0.000 0.527 321 G N -0.751 108.036 108.800 -0.020 0.000 2.502 321 G HA2 0.681 4.640 3.960 -0.002 0.000 0.305 321 G HA3 0.681 4.640 3.960 -0.002 0.000 0.305 321 G C -0.051 174.828 174.900 -0.035 0.000 1.190 321 G CA -0.744 44.360 45.100 0.007 0.000 0.933 321 G HN 0.448 nan 8.290 nan 0.000 0.503 322 R N -1.122 119.374 120.500 -0.006 0.000 2.778 322 R HA 0.657 4.996 4.340 -0.002 0.000 0.277 322 R C -1.420 174.881 176.300 0.002 0.000 0.977 322 R CA -0.764 55.312 56.100 -0.041 0.000 0.950 322 R CB 2.120 32.380 30.300 -0.065 0.000 1.165 322 R HN 0.361 nan 8.270 nan 0.000 0.474 323 L N 1.718 122.902 121.223 -0.066 0.000 2.455 323 L HA 0.572 4.911 4.340 -0.002 0.000 0.264 323 L C -1.471 175.290 176.870 -0.181 0.000 0.968 323 L CA -0.722 54.072 54.840 -0.077 0.000 0.827 323 L CB 2.357 44.360 42.059 -0.093 0.000 1.317 323 L HN 0.486 nan 8.230 nan 0.000 0.407 324 V N 2.558 122.298 119.914 -0.290 0.000 2.709 324 V HA 0.886 5.004 4.120 -0.002 0.000 0.308 324 V C -1.189 174.678 176.094 -0.379 0.000 1.062 324 V CA -0.656 61.278 62.300 -0.611 0.000 0.901 324 V CB 1.707 32.692 31.823 -1.397 0.000 1.003 324 V HN 0.526 nan 8.190 nan 0.000 0.425 325 V N 5.603 125.406 119.914 -0.185 0.000 2.531 325 V HA 0.590 4.708 4.120 -0.002 0.000 0.301 325 V C -0.646 175.569 176.094 0.201 0.000 1.034 325 V CA -0.448 61.859 62.300 0.012 0.000 0.865 325 V CB 1.587 33.424 31.823 0.023 0.000 0.995 325 V HN 0.933 nan 8.190 nan 0.000 0.424 326 L N 4.679 126.006 121.223 0.173 0.000 2.325 326 L HA 1.040 5.378 4.340 -0.002 0.000 0.281 326 L C 0.093 177.016 176.870 0.090 0.000 1.004 326 L CA 0.480 55.427 54.840 0.178 0.000 0.823 326 L CB 1.094 43.255 42.059 0.168 0.000 1.236 326 L HN 0.862 nan 8.230 nan 0.000 0.415 327 G N 2.982 111.834 108.800 0.087 0.000 2.349 327 G HA2 0.776 4.735 3.960 -0.002 0.000 0.294 327 G HA3 0.776 4.735 3.960 -0.002 0.000 0.294 327 G C -2.220 172.734 174.900 0.090 0.000 1.380 327 G CA -0.104 45.044 45.100 0.079 0.000 0.811 327 G HN 1.101 nan 8.290 nan 0.000 0.519 328 A N -1.415 121.464 122.820 0.099 0.000 2.574 328 A HA 1.120 5.439 4.320 -0.002 0.000 0.297 328 A C 0.228 177.864 177.584 0.087 0.000 1.062 328 A CA 0.423 52.518 52.037 0.096 0.000 0.686 328 A CB 1.453 20.525 19.000 0.121 0.000 1.285 328 A HN 2.636 nan 8.150 nan 0.000 0.403 329 G N 0.066 108.912 108.800 0.076 0.000 2.593 329 G HA2 0.334 4.292 3.960 -0.002 0.000 0.103 329 G HA3 0.334 4.292 3.960 -0.002 0.000 0.103 329 G C -1.317 173.634 174.900 0.085 0.000 1.103 329 G CA 0.097 45.245 45.100 0.081 0.000 1.109 329 G HN 0.841 nan 8.290 nan 0.000 0.516 330 D N 1.059 121.515 120.400 0.094 0.000 2.424 330 D HA 0.225 4.863 4.640 -0.002 0.000 0.244 330 D C 2.179 178.532 176.300 0.089 0.000 1.134 330 D CA 0.443 54.524 54.000 0.135 0.000 0.881 330 D CB 1.854 42.799 40.800 0.241 0.000 1.191 330 D HN 0.448 nan 8.370 nan 0.000 0.445 331 V N 2.663 122.639 119.914 0.103 0.000 2.515 331 V HA -0.148 3.970 4.120 -0.002 0.000 0.250 331 V C 2.194 178.332 176.094 0.073 0.000 1.058 331 V CA 1.624 63.971 62.300 0.078 0.000 1.064 331 V CB -1.044 30.825 31.823 0.076 0.000 0.675 331 V HN 0.596 nan 8.190 nan 0.000 0.461 332 A N 0.679 123.566 122.820 0.111 0.000 1.930 332 A HA 0.029 4.347 4.320 -0.002 0.000 0.217 332 A C 2.249 179.852 177.584 0.032 0.000 1.175 332 A CA 1.988 54.090 52.037 0.108 0.000 0.627 332 A CB -0.542 18.587 19.000 0.216 0.000 0.815 332 A HN 0.564 nan 8.150 nan 0.000 0.443 333 L N -0.967 120.232 121.223 -0.040 0.000 2.095 333 L HA -0.125 4.213 4.340 -0.002 0.000 0.204 333 L C 2.543 179.373 176.870 -0.067 0.000 1.080 333 L CA 1.215 55.968 54.840 -0.145 0.000 0.759 333 L CB -0.605 41.270 42.059 -0.307 0.000 0.914 333 L HN 0.445 nan 8.230 nan 0.000 0.439 334 E N 0.346 120.533 120.200 -0.021 0.000 2.058 334 E HA -0.203 4.145 4.350 -0.002 0.000 0.194 334 E C 2.197 178.805 176.600 0.013 0.000 0.997 334 E CA 1.253 57.658 56.400 0.007 0.000 0.801 334 E CB -0.340 29.378 29.700 0.030 0.000 0.746 334 E HN 0.557 nan 8.360 nan 0.000 0.450 335 G N 1.041 109.851 108.800 0.018 0.000 2.408 335 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.217 335 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.217 335 G C 1.698 176.606 174.900 0.014 0.000 1.150 335 G CA 0.794 45.907 45.100 0.022 0.000 0.776 335 G HN 0.344 nan 8.290 nan 0.000 0.542 336 A N 0.509 123.330 122.820 0.001 0.000 1.933 336 A HA 0.096 4.415 4.320 -0.002 0.000 0.218 336 A C 2.410 179.990 177.584 -0.007 0.000 1.175 336 A CA 1.267 53.300 52.037 -0.007 0.000 0.628 336 A CB -0.344 18.640 19.000 -0.027 0.000 0.814 336 A HN 0.362 nan 8.150 nan 0.000 0.444 337 L N -0.915 120.301 121.223 -0.011 0.000 2.131 337 L HA -0.053 4.286 4.340 -0.002 0.000 0.206 337 L C 2.481 179.363 176.870 0.021 0.000 1.087 337 L CA 0.513 55.353 54.840 -0.000 0.000 0.767 337 L CB -0.427 41.630 42.059 -0.004 0.000 0.917 337 L HN 0.339 nan 8.230 nan 0.000 0.441 338 L N -0.216 121.023 121.223 0.025 0.000 2.042 338 L HA -0.244 4.094 4.340 -0.002 0.000 0.210 338 L C 2.844 179.734 176.870 0.032 0.000 1.076 338 L CA 1.337 56.198 54.840 0.036 0.000 0.749 338 L CB -0.581 41.499 42.059 0.034 0.000 0.893 338 L HN 0.285 nan 8.230 nan 0.000 0.432 339 A N -0.291 122.542 122.820 0.021 0.000 1.873 339 A HA -0.136 4.183 4.320 -0.002 0.000 0.215 339 A C 2.524 180.113 177.584 0.008 0.000 1.186 339 A CA 1.502 53.546 52.037 0.013 0.000 0.616 339 A CB -0.779 18.226 19.000 0.007 0.000 0.823 339 A HN 0.397 nan 8.150 nan 0.000 0.442 340 A N 0.024 122.855 122.820 0.018 0.000 1.948 340 A HA 0.030 4.349 4.320 -0.002 0.000 0.220 340 A C 2.488 180.120 177.584 0.079 0.000 1.177 340 A CA 2.465 54.530 52.037 0.048 0.000 0.636 340 A CB -1.065 17.966 19.000 0.053 0.000 0.815 340 A HN 1.101 nan 8.150 nan 0.000 0.449 341 A N 0.377 123.234 122.820 0.061 0.000 1.858 341 A HA -0.128 4.190 4.320 -0.002 0.000 0.216 341 A C 2.542 180.160 177.584 0.055 0.000 1.190 341 A CA 2.705 54.786 52.037 0.074 0.000 0.617 341 A CB -1.292 17.752 19.000 0.073 0.000 0.827 341 A HN 1.202 nan 8.150 nan 0.000 0.443 342 S N 1.429 117.152 115.700 0.038 0.000 2.381 342 S HA -0.327 4.142 4.470 -0.002 0.000 0.230 342 S C 1.841 176.456 174.600 0.025 0.000 1.052 342 S CA 1.793 60.021 58.200 0.047 0.000 1.068 342 S CB -0.793 62.424 63.200 0.028 0.000 0.918 342 S HN 0.770 nan 8.310 nan 0.000 0.448 343 R N 0.375 120.801 120.500 -0.124 0.000 2.323 343 R HA 0.133 4.471 4.340 -0.002 0.000 0.198 343 R C 0.118 176.028 176.300 -0.651 0.000 0.988 343 R CA 0.822 56.727 56.100 -0.325 0.000 1.041 343 R CB -0.469 29.572 30.300 -0.431 0.000 0.926 343 R HN 0.536 nan 8.270 nan 0.000 0.476 344 H N 1.158 120.091 119.070 -0.229 0.000 2.716 344 H HA 0.109 4.664 4.556 -0.003 0.000 0.230 344 H C -0.739 174.406 175.328 -0.305 0.000 1.401 344 H CA -1.123 54.718 56.048 -0.344 0.000 1.168 344 H CB -0.197 29.462 29.762 -0.172 0.000 1.935 344 H HN 0.410 nan 8.280 nan 0.000 0.538 345 H N -1.144 117.972 119.070 0.076 0.000 3.034 345 H HA 0.329 4.883 4.556 -0.003 0.000 0.324 345 H C 1.497 176.859 175.328 0.057 0.000 1.015 345 H CA 0.856 56.936 56.048 0.054 0.000 1.429 345 H CB 0.515 30.293 29.762 0.027 0.000 1.429 345 H HN 0.509 nan 8.280 nan 0.000 0.585 346 G N 2.760 111.649 108.800 0.150 0.000 2.299 346 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.237 346 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.237 346 G C 1.569 176.497 174.900 0.047 0.000 1.027 346 G CA 0.311 45.473 45.100 0.102 0.000 0.619 346 G HN 0.568 nan 8.290 nan 0.000 0.513 347 R N -0.375 120.135 120.500 0.017 0.000 2.250 347 R HA 0.451 4.789 4.340 -0.002 0.000 0.194 347 R C 0.526 176.804 176.300 -0.036 0.000 0.927 347 R CA 0.813 56.898 56.100 -0.025 0.000 1.052 347 R CB 0.415 30.674 30.300 -0.069 0.000 1.055 347 R HN 0.456 nan 8.270 nan 0.000 0.537 348 V N 0.406 120.320 119.914 0.001 0.000 2.588 348 V HA 0.686 4.805 4.120 -0.002 0.000 0.304 348 V C -0.054 176.067 176.094 0.044 0.000 1.042 348 V CA -1.000 61.296 62.300 -0.006 0.000 0.877 348 V CB 1.942 33.771 31.823 0.010 0.000 0.996 348 V HN 0.268 nan 8.190 nan 0.000 0.425 349 G N 2.864 111.679 108.800 0.026 0.000 2.495 349 G HA2 0.685 4.644 3.960 -0.002 0.000 0.318 349 G HA3 0.685 4.644 3.960 -0.002 0.000 0.318 349 G C -1.466 173.571 174.900 0.227 0.000 1.257 349 G CA -0.551 44.661 45.100 0.185 0.000 0.962 349 G HN 0.549 nan 8.290 nan 0.000 0.483 350 V N 0.566 120.658 119.914 0.298 0.000 2.656 350 V HA 0.795 4.914 4.120 -0.002 0.000 0.307 350 V C -0.038 176.225 176.094 0.282 0.000 1.051 350 V CA -0.768 61.689 62.300 0.263 0.000 0.893 350 V CB 1.782 33.687 31.823 0.136 0.000 0.999 350 V HN 1.180 nan 8.190 nan 0.000 0.426 351 A N 5.758 128.760 122.820 0.303 0.000 2.340 351 A HA 0.798 5.117 4.320 -0.002 0.000 0.297 351 A C -0.926 176.731 177.584 0.122 0.000 1.195 351 A CA -0.440 51.690 52.037 0.155 0.000 0.769 351 A CB 0.580 19.631 19.000 0.086 0.000 1.163 351 A HN 0.572 nan 8.150 nan 0.000 0.472 352 I N 2.284 122.904 120.570 0.085 0.000 2.325 352 I HA 0.706 4.875 4.170 -0.002 0.000 0.291 352 I C 0.852 177.014 176.117 0.076 0.000 1.019 352 I CA 0.396 61.743 61.300 0.078 0.000 1.302 352 I CB 0.129 38.168 38.000 0.065 0.000 1.401 352 I HN 1.023 nan 8.210 nan 0.000 0.485 353 G N 5.708 114.562 108.800 0.091 0.000 2.351 353 G HA2 -0.010 3.949 3.960 -0.002 0.000 0.353 353 G HA3 -0.010 3.949 3.960 -0.002 0.000 0.353 353 G C -2.052 172.929 174.900 0.136 0.000 1.358 353 G CA -0.930 44.237 45.100 0.111 0.000 0.995 353 G HN 0.383 nan 8.290 nan 0.000 0.611 354 Y N 1.888 122.216 120.300 0.047 0.000 2.367 354 Y HA 0.697 5.245 4.550 -0.003 0.000 0.342 354 Y C 0.210 176.133 175.900 0.039 0.000 0.979 354 Y CA -0.736 57.393 58.100 0.048 0.000 1.161 354 Y CB 1.410 39.899 38.460 0.049 0.000 1.155 354 Y HN 0.536 nan 8.280 nan 0.000 0.503 355 N N 5.298 123.783 118.700 -0.358 0.000 2.725 355 N HA 0.031 4.769 4.740 -0.002 0.000 0.248 355 N C 0.610 175.947 175.510 -0.288 0.000 1.402 355 N CA -0.061 52.863 53.050 -0.210 0.000 0.766 355 N CB 0.472 38.888 38.487 -0.118 0.000 1.223 355 N HN 0.974 nan 8.380 nan 0.000 0.515 356 E N 2.481 122.500 120.200 -0.302 0.000 2.086 356 E HA -0.131 4.217 4.350 -0.002 0.000 0.205 356 E C -1.107 175.454 176.600 -0.065 0.000 1.027 356 E CA 1.875 58.187 56.400 -0.146 0.000 0.830 356 E CB -0.321 29.407 29.700 0.048 0.000 0.751 356 E HN 0.347 nan 8.360 nan 0.000 0.456 357 P HA -0.163 nan 4.420 nan 0.000 0.216 357 P C 1.505 178.719 177.300 -0.144 0.000 1.153 357 P CA 1.093 64.052 63.100 -0.235 0.000 0.858 357 P CB -0.116 31.458 31.700 -0.210 0.000 0.789 358 L N -0.002 121.135 121.223 -0.143 0.000 2.141 358 L HA -0.112 4.226 4.340 -0.002 0.000 0.209 358 L C 2.198 179.044 176.870 -0.040 0.000 1.094 358 L CA 2.203 56.950 54.840 -0.156 0.000 0.763 358 L CB -1.508 40.393 42.059 -0.264 0.000 0.908 358 L HN -0.007 nan 8.230 nan 0.000 0.437 359 S N -2.173 113.515 115.700 -0.020 0.000 2.402 359 S HA -0.215 4.254 4.470 -0.002 0.000 0.229 359 S C 1.986 176.624 174.600 0.063 0.000 1.021 359 S CA 0.994 59.207 58.200 0.022 0.000 0.974 359 S CB -1.015 62.178 63.200 -0.012 0.000 0.800 359 S HN 0.642 nan 8.310 nan 0.000 0.484 360 H N 0.504 119.499 119.070 -0.125 0.000 2.353 360 H HA -0.003 4.552 4.556 -0.002 0.000 0.300 360 H C 2.199 177.542 175.328 0.026 0.000 1.090 360 H CA 1.592 57.540 56.048 -0.168 0.000 1.327 360 H CB -0.235 29.304 29.762 -0.371 0.000 1.383 360 H HN 0.354 nan 8.280 nan 0.000 0.508 361 L N 0.808 122.112 121.223 0.136 0.000 2.046 361 L HA -0.158 4.180 4.340 -0.002 0.000 0.208 361 L C 2.399 179.358 176.870 0.148 0.000 1.077 361 L CA 1.325 56.246 54.840 0.134 0.000 0.747 361 L CB -0.411 41.683 42.059 0.057 0.000 0.896 361 L HN 0.158 nan 8.230 nan 0.000 0.432 362 M N -1.521 118.153 119.600 0.124 0.000 2.099 362 M HA -0.194 4.284 4.480 -0.002 0.000 0.262 362 M C 2.163 178.533 176.300 0.117 0.000 1.067 362 M CA 1.498 56.865 55.300 0.112 0.000 1.124 362 M CB -0.453 32.207 32.600 0.101 0.000 1.353 362 M HN 0.247 nan 8.290 nan 0.000 0.410 363 Q N -0.162 119.712 119.800 0.123 0.000 2.226 363 Q HA -0.079 4.260 4.340 -0.002 0.000 0.204 363 Q C 2.065 178.274 176.000 0.348 0.000 0.975 363 Q CA 1.646 57.543 55.803 0.157 0.000 0.866 363 Q CB -0.298 28.442 28.738 0.004 0.000 0.915 363 Q HN 0.588 nan 8.270 nan 0.000 0.440 364 A N -0.320 122.749 122.820 0.416 0.000 2.081 364 A HA 0.172 4.490 4.320 -0.002 0.000 0.214 364 A C 1.920 179.613 177.584 0.181 0.000 1.158 364 A CA 1.164 53.492 52.037 0.486 0.000 0.724 364 A CB 0.064 19.401 19.000 0.563 0.000 0.826 364 A HN 0.395 nan 8.150 nan 0.000 0.463 365 G N -1.881 106.996 108.800 0.129 0.000 2.815 365 G HA2 0.259 4.218 3.960 -0.002 0.000 0.215 365 G HA3 0.259 4.218 3.960 -0.002 0.000 0.215 365 G C 0.355 175.268 174.900 0.021 0.000 1.054 365 G CA 0.317 45.445 45.100 0.047 0.000 0.832 365 G HN 0.379 nan 8.290 nan 0.000 0.557 366 C N 1.274 120.595 119.300 0.035 0.000 2.520 366 C HA 0.362 4.821 4.460 -0.002 0.000 0.376 366 C C 1.307 176.300 174.990 0.005 0.000 1.268 366 C CA -0.420 58.590 59.018 -0.013 0.000 2.414 366 C CB 1.408 29.136 27.740 -0.020 0.000 2.521 366 C HN 0.413 nan 8.230 nan 0.000 0.618 367 D N 0.225 120.583 120.400 -0.070 0.000 2.216 367 D HA 0.165 4.803 4.640 -0.002 0.000 0.208 367 D C 0.479 176.851 176.300 0.120 0.000 0.960 367 D CA 1.078 55.095 54.000 0.029 0.000 0.861 367 D CB 0.284 40.941 40.800 -0.239 0.000 0.985 367 D HN 0.703 nan 8.370 nan 0.000 0.493 368 A N 0.249 123.019 122.820 -0.084 0.000 2.549 368 A HA 0.633 4.951 4.320 -0.002 0.000 0.297 368 A C -1.484 176.130 177.584 0.050 0.000 1.061 368 A CA -0.598 51.435 52.037 -0.006 0.000 0.690 368 A CB 1.804 20.747 19.000 -0.096 0.000 1.287 368 A HN 0.092 nan 8.150 nan 0.000 0.402 369 I N 2.497 123.131 120.570 0.107 0.000 2.466 369 I HA 0.521 4.690 4.170 -0.002 0.000 0.289 369 I C -1.362 174.839 176.117 0.141 0.000 1.026 369 I CA -1.034 60.332 61.300 0.111 0.000 1.078 369 I CB 0.920 38.956 38.000 0.060 0.000 1.249 369 I HN 0.487 nan 8.210 nan 0.000 0.429 370 I N 8.524 129.184 120.570 0.149 0.000 2.365 370 I HA 0.349 4.517 4.170 -0.002 0.000 0.291 370 I C -0.056 176.121 176.117 0.099 0.000 1.004 370 I CA -0.578 60.806 61.300 0.141 0.000 1.311 370 I CB 1.068 39.122 38.000 0.089 0.000 1.401 370 I HN 0.479 nan 8.210 nan 0.000 0.491 371 I N 7.785 128.425 120.570 0.116 0.000 2.719 371 I HA 0.194 4.363 4.170 -0.002 0.000 0.275 371 I C -2.306 173.866 176.117 0.091 0.000 1.228 371 I CA -1.023 60.319 61.300 0.069 0.000 1.035 371 I CB 1.861 39.872 38.000 0.018 0.000 1.286 371 I HN 0.320 nan 8.210 nan 0.000 0.531 372 P HA 0.209 nan 4.420 nan 0.000 0.218 372 P C -0.107 177.253 177.300 0.101 0.000 1.826 372 P CA -0.148 63.075 63.100 0.204 0.000 0.946 372 P CB 0.236 32.106 31.700 0.283 0.000 1.728 373 S N 0.821 116.540 115.700 0.032 0.000 2.560 373 S HA 0.154 4.622 4.470 -0.002 0.000 0.284 373 S C 1.587 176.228 174.600 0.068 0.000 1.327 373 S CA -0.265 57.957 58.200 0.037 0.000 1.055 373 S CB 0.885 64.068 63.200 -0.029 0.000 0.868 373 S HN 0.257 nan 8.310 nan 0.000 0.506 374 R N 0.511 121.095 120.500 0.141 0.000 2.200 374 R HA 0.149 4.487 4.340 -0.002 0.000 0.208 374 R C -0.075 176.413 176.300 0.313 0.000 1.033 374 R CA 0.682 56.897 56.100 0.191 0.000 1.000 374 R CB 0.105 30.524 30.300 0.199 0.000 0.906 374 R HN 0.621 nan 8.270 nan 0.000 0.462 375 F N 0.177 120.200 119.950 0.122 0.000 2.615 375 F HA 0.387 4.913 4.527 -0.002 0.000 0.312 375 F C -1.923 173.902 175.800 0.042 0.000 1.119 375 F CA -1.097 57.007 58.000 0.172 0.000 0.979 375 F CB 2.143 41.268 39.000 0.209 0.000 1.266 375 F HN -0.281 nan 8.300 nan 0.000 0.444 376 E N 6.762 126.483 120.200 -0.798 0.000 2.639 376 E HA 0.358 4.706 4.350 -0.002 0.000 0.378 376 E C -2.595 173.549 176.600 -0.761 0.000 1.002 376 E CA -1.555 54.383 56.400 -0.770 0.000 0.747 376 E CB 1.371 30.854 29.700 -0.362 0.000 1.571 376 E HN 0.286 nan 8.360 nan 0.000 0.382 377 P HA -0.169 nan 4.420 nan 0.000 0.216 377 P C 0.655 177.688 177.300 -0.446 0.000 1.153 377 P CA 1.068 63.549 63.100 -1.030 0.000 0.858 377 P CB 0.333 31.456 31.700 -0.963 0.000 0.789 378 C N -4.016 115.077 119.300 -0.345 0.000 3.115 378 C HA 0.680 5.139 4.460 -0.002 0.000 0.281 378 C C 0.365 175.219 174.990 -0.227 0.000 2.312 378 C CA 1.074 59.956 59.018 -0.227 0.000 1.650 378 C CB 0.502 28.148 27.740 -0.157 0.000 1.514 378 C HN 0.450 nan 8.230 nan 0.000 0.707 379 G N 0.912 109.586 108.800 -0.211 0.000 2.788 379 G HA2 -0.037 3.921 3.960 -0.002 0.000 0.686 379 G HA3 -0.037 3.921 3.960 -0.002 0.000 0.686 379 G C -0.399 174.364 174.900 -0.228 0.000 1.147 379 G CA -0.028 44.956 45.100 -0.194 0.000 0.755 379 G HN 0.732 nan 8.290 nan 0.000 0.634 380 L N 0.817 121.905 121.223 -0.226 0.000 2.642 380 L HA 0.132 4.471 4.340 -0.002 0.000 0.233 380 L C 2.827 179.436 176.870 -0.436 0.000 1.077 380 L CA 0.877 55.480 54.840 -0.396 0.000 0.879 380 L CB -0.189 41.666 42.059 -0.340 0.000 1.151 380 L HN 0.671 nan 8.230 nan 0.000 0.495 381 T N 0.595 115.043 114.554 -0.177 0.000 2.759 381 T HA -0.213 4.135 4.350 -0.002 0.000 0.269 381 T C 1.893 176.513 174.700 -0.134 0.000 1.042 381 T CA 1.767 63.824 62.100 -0.071 0.000 1.140 381 T CB -0.172 68.675 68.868 -0.036 0.000 0.864 381 T HN 0.421 nan 8.240 nan 0.000 0.455 382 Q N 1.311 121.009 119.800 -0.170 0.000 2.230 382 Q HA 0.013 4.351 4.340 -0.002 0.000 0.202 382 Q C 2.209 178.081 176.000 -0.214 0.000 0.963 382 Q CA 1.124 56.836 55.803 -0.152 0.000 0.866 382 Q CB -0.716 27.942 28.738 -0.134 0.000 0.931 382 Q HN 0.474 nan 8.270 nan 0.000 0.452 383 L N -0.343 120.667 121.223 -0.356 0.000 2.072 383 L HA -0.115 4.224 4.340 -0.002 0.000 0.205 383 L C 2.318 178.938 176.870 -0.417 0.000 1.079 383 L CA 1.137 55.718 54.840 -0.431 0.000 0.752 383 L CB -0.629 41.071 42.059 -0.598 0.000 0.906 383 L HN 0.064 nan 8.230 nan 0.000 0.436 384 Y N 0.106 120.174 120.300 -0.386 0.000 2.242 384 Y HA -0.149 4.400 4.550 -0.002 0.000 0.291 384 Y C 2.651 178.417 175.900 -0.223 0.000 1.137 384 Y CA 0.765 58.559 58.100 -0.510 0.000 1.181 384 Y CB -0.963 36.914 38.460 -0.972 0.000 0.989 384 Y HN 0.103 nan 8.280 nan 0.000 0.527 385 A N 0.331 123.132 122.820 -0.032 0.000 1.858 385 A HA -0.151 4.167 4.320 -0.002 0.000 0.216 385 A C 2.289 179.910 177.584 0.061 0.000 1.190 385 A CA 1.647 53.703 52.037 0.032 0.000 0.617 385 A CB -1.169 17.827 19.000 -0.006 0.000 0.827 385 A HN 0.434 nan 8.150 nan 0.000 0.443 386 L N -1.124 120.095 121.223 -0.008 0.000 2.013 386 L HA -0.241 4.097 4.340 -0.002 0.000 0.212 386 L C 2.774 179.683 176.870 0.066 0.000 1.073 386 L CA 1.942 56.778 54.840 -0.007 0.000 0.753 386 L CB -0.495 41.528 42.059 -0.061 0.000 0.890 386 L HN 0.394 nan 8.230 nan 0.000 0.432 387 R N -0.320 120.247 120.500 0.111 0.000 2.105 387 R HA -0.199 4.139 4.340 -0.002 0.000 0.239 387 R C 1.821 178.307 176.300 0.310 0.000 1.135 387 R CA 1.736 57.962 56.100 0.209 0.000 0.967 387 R CB -0.535 29.944 30.300 0.298 0.000 0.861 387 R HN 0.420 nan 8.270 nan 0.000 0.442 388 Y N -1.505 118.877 120.300 0.135 0.000 2.457 388 Y HA 0.225 4.773 4.550 -0.003 0.000 0.263 388 Y C 1.300 177.364 175.900 0.274 0.000 1.164 388 Y CA 0.026 58.271 58.100 0.241 0.000 1.274 388 Y CB 0.908 39.533 38.460 0.274 0.000 1.097 388 Y HN 0.360 nan 8.280 nan 0.000 0.523 389 G N 0.202 109.153 108.800 0.251 0.000 2.136 389 G HA2 -0.320 3.638 3.960 -0.002 0.000 0.242 389 G HA3 -0.320 3.638 3.960 -0.002 0.000 0.242 389 G C -0.120 174.838 174.900 0.097 0.000 0.989 389 G CA 0.070 45.256 45.100 0.144 0.000 0.682 389 G HN 0.368 nan 8.290 nan 0.000 0.522 390 C N 2.144 121.517 119.300 0.122 0.000 2.285 390 C HA 0.660 5.119 4.460 -0.002 0.000 0.335 390 C C 0.974 175.971 174.990 0.011 0.000 1.267 390 C CA -1.572 57.501 59.018 0.091 0.000 1.762 390 C CB -0.698 27.112 27.740 0.116 0.000 2.365 390 C HN 0.373 nan 8.230 nan 0.000 0.527 391 I N 9.488 130.037 120.570 -0.035 0.000 2.505 391 I HA 0.204 4.372 4.170 -0.002 0.000 0.287 391 I C -1.613 174.498 176.117 -0.009 0.000 1.104 391 I CA -2.350 58.874 61.300 -0.126 0.000 1.387 391 I CB 0.312 38.100 38.000 -0.354 0.000 1.404 391 I HN 0.531 nan 8.210 nan 0.000 0.528 392 P HA 0.186 nan 4.420 nan 0.000 0.287 392 P C -0.670 176.673 177.300 0.072 0.000 1.281 392 P CA -0.246 62.868 63.100 0.024 0.000 0.781 392 P CB 1.520 33.209 31.700 -0.018 0.000 0.903 393 V N 5.294 125.290 119.914 0.137 0.000 2.326 393 V HA 0.311 4.430 4.120 -0.002 0.000 0.281 393 V C 0.624 176.857 176.094 0.231 0.000 1.015 393 V CA -0.589 61.840 62.300 0.215 0.000 0.823 393 V CB 1.443 33.427 31.823 0.268 0.000 1.009 393 V HN 0.506 nan 8.190 nan 0.000 0.436 394 V N 2.338 122.368 119.914 0.193 0.000 2.962 394 V HA 1.010 5.129 4.120 -0.002 0.000 0.313 394 V C 0.201 176.141 176.094 -0.258 0.000 1.099 394 V CA -0.948 61.383 62.300 0.052 0.000 0.971 394 V CB 1.928 33.729 31.823 -0.037 0.000 1.028 394 V HN 0.915 nan 8.190 nan 0.000 0.430 395 A N 2.982 125.524 122.820 -0.465 0.000 2.425 395 A HA 0.546 4.865 4.320 -0.002 0.000 0.249 395 A C 0.519 177.824 177.584 -0.465 0.000 1.084 395 A CA -0.430 51.062 52.037 -0.908 0.000 0.781 395 A CB 0.104 18.783 19.000 -0.534 0.000 1.019 395 A HN 1.035 nan 8.150 nan 0.000 0.490 396 R N 1.834 122.077 120.500 -0.428 0.000 2.608 396 R HA 0.327 4.666 4.340 -0.002 0.000 0.277 396 R C -0.497 175.720 176.300 -0.138 0.000 1.341 396 R CA 0.547 56.521 56.100 -0.210 0.000 1.199 396 R CB -0.190 30.023 30.300 -0.145 0.000 1.156 396 R HN 0.767 nan 8.270 nan 0.000 0.558 397 T N 1.540 116.019 114.554 -0.125 0.000 2.932 397 T HA 0.465 4.814 4.350 -0.002 0.000 0.318 397 T C 0.575 175.208 174.700 -0.112 0.000 1.265 397 T CA 0.365 62.420 62.100 -0.075 0.000 1.036 397 T CB 1.287 70.155 68.868 0.001 0.000 1.209 397 T HN 0.712 nan 8.240 nan 0.000 0.484 398 G N 2.868 111.593 108.800 -0.124 0.000 2.648 398 G HA2 -0.289 3.669 3.960 -0.002 0.000 0.357 398 G HA3 -0.289 3.669 3.960 -0.002 0.000 0.357 398 G C 1.399 176.222 174.900 -0.128 0.000 1.342 398 G CA 1.010 46.037 45.100 -0.123 0.000 0.978 398 G HN 1.780 nan 8.290 nan 0.000 0.532 399 G N -0.502 108.200 108.800 -0.164 0.000 2.462 399 G HA2 0.028 3.987 3.960 -0.002 0.000 0.220 399 G HA3 0.028 3.987 3.960 -0.002 0.000 0.220 399 G C 1.902 176.715 174.900 -0.146 0.000 1.121 399 G CA 1.324 46.333 45.100 -0.151 0.000 0.758 399 G HN 0.683 nan 8.290 nan 0.000 0.559 400 L N 0.402 121.534 121.223 -0.152 0.000 2.191 400 L HA -0.013 4.326 4.340 -0.002 0.000 0.212 400 L C 3.231 180.030 176.870 -0.119 0.000 1.103 400 L CA 0.841 55.599 54.840 -0.137 0.000 0.769 400 L CB -0.278 41.697 42.059 -0.141 0.000 0.908 400 L HN 0.297 nan 8.230 nan 0.000 0.438 401 A N -0.594 122.158 122.820 -0.113 0.000 2.016 401 A HA -0.129 4.190 4.320 -0.002 0.000 0.217 401 A C 1.853 179.385 177.584 -0.086 0.000 1.162 401 A CA 1.190 53.170 52.037 -0.095 0.000 0.662 401 A CB -0.192 18.755 19.000 -0.088 0.000 0.812 401 A HN 0.313 nan 8.150 nan 0.000 0.450 402 D N -0.486 119.858 120.400 -0.094 0.000 2.289 402 D HA -0.055 4.584 4.640 -0.002 0.000 0.207 402 D C 1.608 177.851 176.300 -0.095 0.000 0.966 402 D CA 1.797 55.743 54.000 -0.089 0.000 0.868 402 D CB -0.067 40.678 40.800 -0.093 0.000 0.943 402 D HN 0.605 nan 8.370 nan 0.000 0.514 403 T N -2.192 112.298 114.554 -0.107 0.000 3.044 403 T HA 0.283 4.632 4.350 -0.002 0.000 0.260 403 T C 0.491 175.128 174.700 -0.105 0.000 1.019 403 T CA -0.286 61.744 62.100 -0.116 0.000 0.921 403 T CB 0.493 69.273 68.868 -0.147 0.000 1.053 403 T HN -0.234 nan 8.240 nan 0.000 0.533 404 V N 1.863 121.723 119.914 -0.090 0.000 2.604 404 V HA 0.519 4.637 4.120 -0.002 0.000 0.305 404 V C -0.445 175.609 176.094 -0.066 0.000 1.043 404 V CA -1.239 61.015 62.300 -0.077 0.000 0.888 404 V CB 2.082 33.865 31.823 -0.065 0.000 0.995 404 V HN 0.381 nan 8.190 nan 0.000 0.429 405 I N 3.038 123.567 120.570 -0.067 0.000 2.307 405 I HA 0.265 4.433 4.170 -0.002 0.000 0.289 405 I C 0.005 176.090 176.117 -0.054 0.000 1.021 405 I CA -0.320 60.944 61.300 -0.061 0.000 1.224 405 I CB 1.129 39.087 38.000 -0.069 0.000 1.376 405 I HN 0.612 nan 8.210 nan 0.000 0.470 406 D N 5.571 125.953 120.400 -0.031 0.000 2.455 406 D HA 0.131 4.770 4.640 -0.002 0.000 0.241 406 D C 0.348 176.637 176.300 -0.020 0.000 1.138 406 D CA 0.043 54.041 54.000 -0.003 0.000 0.877 406 D CB 1.182 41.996 40.800 0.024 0.000 1.187 406 D HN 0.617 nan 8.370 nan 0.000 0.451 407 A N 4.115 126.924 122.820 -0.020 0.000 3.037 407 A HA 0.182 4.501 4.320 -0.002 0.000 0.272 407 A C 0.229 177.817 177.584 0.006 0.000 1.723 407 A CA -0.737 51.237 52.037 -0.105 0.000 1.413 407 A CB -0.952 17.860 19.000 -0.314 0.000 1.112 407 A HN 0.622 nan 8.150 nan 0.000 0.606 408 N N -0.239 118.478 118.700 0.029 0.000 2.491 408 N HA 0.115 4.854 4.740 -0.002 0.000 0.279 408 N C 0.796 176.359 175.510 0.088 0.000 1.236 408 N CA -0.272 52.832 53.050 0.091 0.000 0.982 408 N CB 0.056 38.592 38.487 0.083 0.000 1.194 408 N HN 0.440 nan 8.380 nan 0.000 0.582 409 H N -0.412 118.678 119.070 0.033 0.000 2.319 409 H HA 0.004 4.559 4.556 -0.002 0.000 0.299 409 H C 1.785 177.113 175.328 0.001 0.000 1.092 409 H CA 2.900 58.961 56.048 0.022 0.000 1.302 409 H CB -0.459 29.322 29.762 0.031 0.000 1.373 409 H HN 0.690 nan 8.280 nan 0.000 0.497 410 A N 0.718 123.509 122.820 -0.049 0.000 1.908 410 A HA -0.098 4.220 4.320 -0.002 0.000 0.218 410 A C 2.593 180.095 177.584 -0.137 0.000 1.181 410 A CA 1.972 53.936 52.037 -0.121 0.000 0.627 410 A CB -1.352 17.639 19.000 -0.016 0.000 0.818 410 A HN 0.645 nan 8.150 nan 0.000 0.445 411 A N -0.656 122.108 122.820 -0.093 0.000 1.970 411 A HA 0.148 4.467 4.320 -0.002 0.000 0.216 411 A C 2.112 179.621 177.584 -0.125 0.000 1.170 411 A CA 1.101 53.080 52.037 -0.096 0.000 0.645 411 A CB -0.472 18.481 19.000 -0.078 0.000 0.816 411 A HN 0.453 nan 8.150 nan 0.000 0.447 412 L N -0.740 120.397 121.223 -0.144 0.000 2.083 412 L HA -0.190 4.149 4.340 -0.002 0.000 0.209 412 L C 3.039 179.815 176.870 -0.156 0.000 1.083 412 L CA 1.105 55.853 54.840 -0.153 0.000 0.752 412 L CB -0.491 41.486 42.059 -0.137 0.000 0.899 412 L HN 0.435 nan 8.230 nan 0.000 0.433 413 A N -0.171 122.515 122.820 -0.224 0.000 1.969 413 A HA -0.143 4.176 4.320 -0.002 0.000 0.218 413 A C 2.299 179.805 177.584 -0.130 0.000 1.169 413 A CA 1.650 53.561 52.037 -0.210 0.000 0.635 413 A CB -0.424 18.379 19.000 -0.329 0.000 0.810 413 A HN 0.494 nan 8.150 nan 0.000 0.445 414 S N -1.263 114.365 115.700 -0.119 0.000 2.577 414 S HA 0.223 4.691 4.470 -0.002 0.000 0.219 414 S C 0.439 174.992 174.600 -0.077 0.000 0.962 414 S CA 0.294 58.443 58.200 -0.084 0.000 0.921 414 S CB -0.392 62.764 63.200 -0.074 0.000 0.789 414 S HN 0.477 nan 8.310 nan 0.000 0.497 415 K N 0.209 120.556 120.400 -0.088 0.000 3.077 415 K HA -0.213 4.105 4.320 -0.002 0.000 0.264 415 K C 0.627 177.177 176.600 -0.084 0.000 1.008 415 K CA 0.523 56.759 56.287 -0.085 0.000 0.740 415 K CB -1.942 30.518 32.500 -0.067 0.000 1.273 415 K HN 0.610 nan 8.250 nan 0.000 0.477 416 A N -0.377 122.390 122.820 -0.089 0.000 2.431 416 A HA 0.503 4.822 4.320 -0.002 0.000 0.239 416 A C 0.769 178.297 177.584 -0.094 0.000 1.230 416 A CA 0.424 52.412 52.037 -0.082 0.000 0.928 416 A CB 0.534 19.491 19.000 -0.071 0.000 1.006 416 A HN 0.475 nan 8.150 nan 0.000 0.520 417 A N 0.165 122.916 122.820 -0.116 0.000 2.371 417 A HA 0.499 4.817 4.320 -0.002 0.000 0.257 417 A C 1.145 178.641 177.584 -0.147 0.000 1.089 417 A CA 0.679 52.638 52.037 -0.130 0.000 0.794 417 A CB 0.108 19.009 19.000 -0.164 0.000 1.029 417 A HN 0.714 nan 8.150 nan 0.000 0.488 418 T N -1.264 113.208 114.554 -0.136 0.000 3.016 418 T HA 0.551 4.899 4.350 -0.002 0.000 0.271 418 T C 0.634 175.239 174.700 -0.159 0.000 0.968 418 T CA 0.583 62.592 62.100 -0.151 0.000 0.891 418 T CB 0.074 68.871 68.868 -0.117 0.000 1.149 418 T HN 1.804 nan 8.240 nan 0.000 0.524 419 G N 0.409 109.135 108.800 -0.123 0.000 2.490 419 G HA2 0.513 4.471 3.960 -0.002 0.000 0.308 419 G HA3 0.513 4.471 3.960 -0.002 0.000 0.308 419 G C -2.213 172.692 174.900 0.009 0.000 1.286 419 G CA -0.442 44.613 45.100 -0.074 0.000 0.825 419 G HN 0.266 nan 8.290 nan 0.000 0.479 420 V N 0.875 120.842 119.914 0.088 0.000 2.487 420 V HA 0.559 4.677 4.120 -0.002 0.000 0.298 420 V C -0.284 175.910 176.094 0.167 0.000 1.028 420 V CA -0.548 61.857 62.300 0.176 0.000 0.860 420 V CB 1.305 33.292 31.823 0.273 0.000 0.991 420 V HN 0.698 nan 8.190 nan 0.000 0.427 421 Q N 3.778 123.667 119.800 0.148 0.000 2.306 421 Q HA 0.770 5.109 4.340 -0.002 0.000 0.265 421 Q C -1.289 174.827 176.000 0.193 0.000 1.022 421 Q CA -0.602 55.258 55.803 0.096 0.000 0.853 421 Q CB 3.024 31.773 28.738 0.018 0.000 1.327 421 Q HN 0.756 nan 8.270 nan 0.000 0.449 422 F N -1.209 118.764 119.950 0.038 0.000 2.613 422 F HA 0.805 5.331 4.527 -0.003 0.000 0.310 422 F C -1.090 174.732 175.800 0.036 0.000 1.085 422 F CA -0.821 57.202 58.000 0.039 0.000 0.945 422 F CB 1.744 40.766 39.000 0.038 0.000 1.298 422 F HN 0.469 nan 8.300 nan 0.000 0.455 423 S N 1.785 117.589 115.700 0.174 0.000 2.543 423 S HA 0.741 5.210 4.470 -0.002 0.000 0.274 423 S C -3.252 171.444 174.600 0.160 0.000 1.149 423 S CA -1.007 57.248 58.200 0.091 0.000 0.866 423 S CB 1.404 64.617 63.200 0.023 0.000 1.111 423 S HN 0.891 nan 8.310 nan 0.000 0.457 424 P HA 0.398 nan 4.420 nan 0.000 0.276 424 P C -0.510 176.905 177.300 0.192 0.000 1.252 424 P CA -0.595 62.579 63.100 0.122 0.000 0.802 424 P CB 0.693 32.453 31.700 0.098 0.000 1.035 425 V N 1.882 121.880 119.914 0.139 0.000 2.242 425 V HA 0.155 4.273 4.120 -0.002 0.000 0.242 425 V C 1.024 177.247 176.094 0.213 0.000 1.240 425 V CA 0.456 62.879 62.300 0.206 0.000 1.211 425 V CB -1.412 30.470 31.823 0.098 0.000 1.338 425 V HN 0.893 nan 8.190 nan 0.000 0.499 426 T N 0.494 115.192 114.554 0.240 0.000 2.804 426 T HA 0.521 4.869 4.350 -0.002 0.000 0.290 426 T C 0.557 175.312 174.700 0.090 0.000 1.099 426 T CA -0.701 61.481 62.100 0.137 0.000 1.011 426 T CB 1.772 70.698 68.868 0.097 0.000 1.291 426 T HN 0.100 nan 8.240 nan 0.000 0.523 427 L N 0.666 121.913 121.223 0.039 0.000 2.046 427 L HA 0.039 4.378 4.340 -0.002 0.000 0.208 427 L C 1.793 178.628 176.870 -0.060 0.000 1.077 427 L CA 2.088 56.919 54.840 -0.015 0.000 0.747 427 L CB -1.051 41.002 42.059 -0.009 0.000 0.896 427 L HN 0.715 nan 8.230 nan 0.000 0.432 428 D N -0.575 119.807 120.400 -0.030 0.000 2.224 428 D HA -0.069 4.570 4.640 -0.002 0.000 0.205 428 D C 2.088 178.347 176.300 -0.068 0.000 0.965 428 D CA 1.230 55.203 54.000 -0.045 0.000 0.852 428 D CB -0.250 40.542 40.800 -0.013 0.000 0.947 428 D HN 0.536 nan 8.370 nan 0.000 0.494 429 G N 0.886 109.666 108.800 -0.032 0.000 2.403 429 G HA2 -0.177 3.781 3.960 -0.002 0.000 0.216 429 G HA3 -0.177 3.781 3.960 -0.002 0.000 0.216 429 G C 1.595 176.241 174.900 -0.424 0.000 1.154 429 G CA 0.212 45.306 45.100 -0.010 0.000 0.784 429 G HN 0.207 nan 8.290 nan 0.000 0.538 430 L N 0.572 121.441 121.223 -0.590 0.000 2.056 430 L HA 0.136 4.474 4.340 -0.002 0.000 0.207 430 L C 2.678 179.236 176.870 -0.520 0.000 1.078 430 L CA 1.893 56.180 54.840 -0.921 0.000 0.749 430 L CB -0.515 41.248 42.059 -0.494 0.000 0.901 430 L HN 0.104 nan 8.230 nan 0.000 0.433 431 K N -1.014 119.204 120.400 -0.304 0.000 2.057 431 K HA -0.243 4.075 4.320 -0.002 0.000 0.207 431 K C 2.173 178.657 176.600 -0.194 0.000 1.049 431 K CA 1.623 57.777 56.287 -0.221 0.000 0.931 431 K CB -0.186 32.225 32.500 -0.149 0.000 0.714 431 K HN 0.281 nan 8.250 nan 0.000 0.440 432 Q N 0.772 120.471 119.800 -0.169 0.000 2.170 432 Q HA -0.082 4.257 4.340 -0.002 0.000 0.203 432 Q C 1.735 177.670 176.000 -0.109 0.000 0.976 432 Q CA 1.759 57.496 55.803 -0.110 0.000 0.858 432 Q CB -0.199 28.504 28.738 -0.058 0.000 0.907 432 Q HN 0.309 nan 8.270 nan 0.000 0.433 433 A N 0.107 122.815 122.820 -0.187 0.000 1.898 433 A HA -0.113 4.205 4.320 -0.002 0.000 0.216 433 A C 2.099 179.645 177.584 -0.064 0.000 1.181 433 A CA 1.402 53.377 52.037 -0.104 0.000 0.620 433 A CB -0.643 18.218 19.000 -0.232 0.000 0.819 433 A HN 0.471 nan 8.150 nan 0.000 0.442 434 I N -1.035 119.441 120.570 -0.157 0.000 2.315 434 I HA -0.238 3.931 4.170 -0.002 0.000 0.248 434 I C 2.750 178.833 176.117 -0.056 0.000 1.117 434 I CA 1.169 62.389 61.300 -0.135 0.000 1.404 434 I CB -0.335 37.465 38.000 -0.333 0.000 1.071 434 I HN 0.303 nan 8.210 nan 0.000 0.419 435 R N 0.292 120.741 120.500 -0.086 0.000 2.075 435 R HA -0.088 4.251 4.340 -0.002 0.000 0.232 435 R C 2.467 178.717 176.300 -0.083 0.000 1.126 435 R CA 0.984 57.047 56.100 -0.063 0.000 0.963 435 R CB -0.279 29.978 30.300 -0.071 0.000 0.858 435 R HN 0.284 nan 8.270 nan 0.000 0.435 436 R N -0.057 120.370 120.500 -0.122 0.000 2.091 436 R HA -0.103 4.236 4.340 -0.002 0.000 0.238 436 R C 2.106 178.151 176.300 -0.425 0.000 1.136 436 R CA 1.926 57.836 56.100 -0.316 0.000 0.959 436 R CB -0.350 29.835 30.300 -0.192 0.000 0.856 436 R HN 0.260 nan 8.270 nan 0.000 0.437 437 T N 0.590 115.128 114.554 -0.027 0.000 2.777 437 T HA -0.083 4.266 4.350 -0.002 0.000 0.266 437 T C 1.981 176.804 174.700 0.204 0.000 1.040 437 T CA 1.234 63.482 62.100 0.248 0.000 1.141 437 T CB -0.170 68.951 68.868 0.423 0.000 0.868 437 T HN 0.005 nan 8.240 nan 0.000 0.444 438 V N 1.899 121.903 119.914 0.150 0.000 2.332 438 V HA -0.206 3.912 4.120 -0.002 0.000 0.248 438 V C 2.657 178.854 176.094 0.170 0.000 1.055 438 V CA 1.590 63.964 62.300 0.123 0.000 1.038 438 V CB -0.612 31.308 31.823 0.161 0.000 0.651 438 V HN 0.427 nan 8.190 nan 0.000 0.450 439 R N -0.930 119.607 120.500 0.061 0.000 2.073 439 R HA -0.170 4.168 4.340 -0.002 0.000 0.234 439 R C 2.333 178.734 176.300 0.168 0.000 1.134 439 R CA 1.866 58.011 56.100 0.076 0.000 0.952 439 R CB -0.637 29.615 30.300 -0.080 0.000 0.850 439 R HN 0.495 nan 8.270 nan 0.000 0.433 440 Y N -0.300 120.140 120.300 0.233 0.000 2.224 440 Y HA -0.233 4.315 4.550 -0.003 0.000 0.289 440 Y C 2.230 178.287 175.900 0.261 0.000 1.146 440 Y CA 0.413 58.700 58.100 0.312 0.000 1.182 440 Y CB -1.162 37.574 38.460 0.459 0.000 0.983 440 Y HN 0.118 nan 8.280 nan 0.000 0.524 441 Y N 0.386 120.628 120.300 -0.097 0.000 2.256 441 Y HA -0.264 4.284 4.550 -0.003 0.000 0.288 441 Y C 2.150 177.679 175.900 -0.618 0.000 1.155 441 Y CA 1.819 59.366 58.100 -0.922 0.000 1.203 441 Y CB -0.491 37.260 38.460 -1.181 0.000 0.980 441 Y HN 0.200 nan 8.280 nan 0.000 0.530 442 H N -1.104 117.880 119.070 -0.144 0.000 2.539 442 H HA 0.074 4.628 4.556 -0.002 0.000 0.267 442 H C -0.022 175.254 175.328 -0.087 0.000 0.982 442 H CA 0.802 56.764 56.048 -0.145 0.000 1.146 442 H CB 0.010 29.751 29.762 -0.034 0.000 1.382 442 H HN 0.261 nan 8.280 nan 0.000 0.577 443 D N 0.797 121.226 120.400 0.049 0.000 2.458 443 D HA 0.136 4.774 4.640 -0.002 0.000 0.258 443 D C -1.858 174.477 176.300 0.057 0.000 1.134 443 D CA -2.335 51.713 54.000 0.080 0.000 0.915 443 D CB 1.415 42.313 40.800 0.163 0.000 1.028 443 D HN 0.025 nan 8.370 nan 0.000 0.508 444 P HA -0.161 nan 4.420 nan 0.000 0.215 444 P C 1.417 178.755 177.300 0.063 0.000 1.153 444 P CA 0.838 63.923 63.100 -0.025 0.000 0.853 444 P CB 0.312 31.959 31.700 -0.089 0.000 0.788 445 K N 0.359 120.783 120.400 0.040 0.000 2.063 445 K HA -0.163 4.156 4.320 -0.002 0.000 0.208 445 K C 2.027 178.655 176.600 0.047 0.000 1.048 445 K CA 1.360 57.668 56.287 0.036 0.000 0.928 445 K CB -1.053 31.460 32.500 0.020 0.000 0.713 445 K HN 0.176 nan 8.250 nan 0.000 0.442 446 L N 0.015 121.279 121.223 0.070 0.000 2.027 446 L HA -0.141 4.198 4.340 -0.002 0.000 0.206 446 L C 2.499 179.408 176.870 0.065 0.000 1.074 446 L CA 1.340 56.208 54.840 0.045 0.000 0.745 446 L CB -0.531 41.565 42.059 0.062 0.000 0.898 446 L HN 0.367 nan 8.230 nan 0.000 0.433 447 W N 1.063 122.334 121.300 -0.049 0.000 2.333 447 W HA -0.294 4.364 4.660 -0.003 0.000 0.316 447 W C 2.577 179.069 176.519 -0.045 0.000 1.215 447 W CA 2.902 60.222 57.345 -0.042 0.000 1.278 447 W CB -0.621 28.802 29.460 -0.062 0.000 1.154 447 W HN 0.472 nan 8.180 nan 0.000 0.486 448 T N -0.898 113.744 114.554 0.148 0.000 2.788 448 T HA -0.303 4.045 4.350 -0.002 0.000 0.268 448 T C 1.615 176.289 174.700 -0.043 0.000 1.044 448 T CA 1.756 63.884 62.100 0.046 0.000 1.139 448 T CB -0.663 68.246 68.868 0.067 0.000 0.867 448 T HN 0.079 nan 8.240 nan 0.000 0.454 449 Q N 1.110 120.884 119.800 -0.044 0.000 2.096 449 Q HA 0.029 4.368 4.340 -0.002 0.000 0.204 449 Q C 2.262 178.185 176.000 -0.128 0.000 0.982 449 Q CA 1.782 57.542 55.803 -0.072 0.000 0.850 449 Q CB -0.676 28.026 28.738 -0.061 0.000 0.901 449 Q HN 0.664 nan 8.270 nan 0.000 0.422 450 M N -0.566 118.911 119.600 -0.205 0.000 2.213 450 M HA -0.200 4.278 4.480 -0.002 0.000 0.263 450 M C 2.156 178.303 176.300 -0.254 0.000 1.062 450 M CA 1.545 56.686 55.300 -0.266 0.000 1.105 450 M CB -0.120 32.236 32.600 -0.406 0.000 1.385 450 M HN 0.285 nan 8.290 nan 0.000 0.417 451 Q N 0.071 119.707 119.800 -0.273 0.000 2.046 451 Q HA -0.161 4.178 4.340 -0.002 0.000 0.200 451 Q C 1.998 177.949 176.000 -0.082 0.000 0.975 451 Q CA 1.314 57.005 55.803 -0.186 0.000 0.836 451 Q CB -0.034 28.620 28.738 -0.141 0.000 0.896 451 Q HN 0.474 nan 8.270 nan 0.000 0.428 452 K N 0.274 120.635 120.400 -0.065 0.000 2.032 452 K HA -0.182 4.136 4.320 -0.002 0.000 0.209 452 K C 2.047 178.622 176.600 -0.041 0.000 1.048 452 K CA 0.970 57.237 56.287 -0.033 0.000 0.927 452 K CB -0.183 32.299 32.500 -0.029 0.000 0.712 452 K HN 0.055 nan 8.250 nan 0.000 0.441 453 L N 0.731 121.915 121.223 -0.065 0.000 2.017 453 L HA -0.094 4.244 4.340 -0.002 0.000 0.208 453 L C 2.264 179.096 176.870 -0.063 0.000 1.073 453 L CA 1.950 56.751 54.840 -0.065 0.000 0.745 453 L CB -1.150 40.858 42.059 -0.085 0.000 0.894 453 L HN 0.263 nan 8.230 nan 0.000 0.432 454 G N -1.285 107.469 108.800 -0.076 0.000 2.422 454 G HA2 -0.287 3.671 3.960 -0.002 0.000 0.218 454 G HA3 -0.287 3.671 3.960 -0.002 0.000 0.218 454 G C 1.560 176.441 174.900 -0.031 0.000 1.146 454 G CA 0.882 45.943 45.100 -0.065 0.000 0.769 454 G HN 0.375 nan 8.290 nan 0.000 0.547 455 M N -0.228 119.364 119.600 -0.013 0.000 2.460 455 M HA 0.054 4.533 4.480 -0.002 0.000 0.263 455 M C 1.893 178.191 176.300 -0.002 0.000 1.071 455 M CA 0.974 56.282 55.300 0.012 0.000 1.096 455 M CB 0.084 32.703 32.600 0.032 0.000 1.408 455 M HN 0.115 nan 8.290 nan 0.000 0.463 456 K N -0.582 119.808 120.400 -0.016 0.000 2.374 456 K HA 0.156 4.474 4.320 -0.002 0.000 0.196 456 K C 0.081 176.666 176.600 -0.025 0.000 1.023 456 K CA -0.163 56.113 56.287 -0.018 0.000 1.103 456 K CB 0.493 32.981 32.500 -0.021 0.000 0.848 456 K HN 0.045 nan 8.250 nan 0.000 0.528 457 S N 2.121 117.801 115.700 -0.033 0.000 2.516 457 S HA -0.017 4.451 4.470 -0.002 0.000 0.282 457 S C -0.193 174.382 174.600 -0.042 0.000 1.286 457 S CA -0.313 57.860 58.200 -0.046 0.000 1.066 457 S CB 0.547 63.709 63.200 -0.063 0.000 0.884 457 S HN 0.140 nan 8.310 nan 0.000 0.491 458 D N 2.814 123.189 120.400 -0.041 0.000 2.374 458 D HA 0.134 4.772 4.640 -0.002 0.000 0.240 458 D C 0.651 176.909 176.300 -0.070 0.000 1.229 458 D CA -0.395 53.584 54.000 -0.035 0.000 0.895 458 D CB 0.475 41.264 40.800 -0.018 0.000 1.046 458 D HN 0.339 nan 8.370 nan 0.000 0.498 459 V N 1.717 121.578 119.914 -0.089 0.000 3.214 459 V HA 0.233 4.352 4.120 -0.002 0.000 0.330 459 V C 0.685 176.662 176.094 -0.194 0.000 1.403 459 V CA -0.347 61.851 62.300 -0.169 0.000 1.143 459 V CB -0.739 30.958 31.823 -0.211 0.000 1.098 459 V HN 0.410 nan 8.190 nan 0.000 0.463 460 S N -1.297 114.351 115.700 -0.087 0.000 2.592 460 S HA 0.245 4.713 4.470 -0.002 0.000 0.271 460 S C 0.430 175.019 174.600 -0.019 0.000 1.326 460 S CA -0.288 57.900 58.200 -0.021 0.000 1.024 460 S CB 0.610 63.853 63.200 0.071 0.000 0.921 460 S HN 0.546 nan 8.310 nan 0.000 0.527 461 W N 1.142 122.469 121.300 0.045 0.000 2.364 461 W HA -0.058 4.601 4.660 -0.002 0.000 0.281 461 W C 2.458 179.035 176.519 0.096 0.000 1.219 461 W CA 1.122 58.502 57.345 0.059 0.000 1.220 461 W CB -0.057 29.439 29.460 0.060 0.000 1.127 461 W HN 0.961 nan 8.180 nan 0.000 0.556 462 E N 0.720 121.124 120.200 0.339 0.000 2.077 462 E HA -0.283 4.065 4.350 -0.002 0.000 0.193 462 E C 2.074 178.878 176.600 0.340 0.000 0.989 462 E CA 1.454 58.050 56.400 0.327 0.000 0.800 462 E CB -0.041 29.785 29.700 0.211 0.000 0.746 462 E HN -0.070 nan 8.360 nan 0.000 0.452 463 K N 0.416 120.929 120.400 0.189 0.000 2.057 463 K HA -0.119 4.199 4.320 -0.002 0.000 0.207 463 K C 2.148 178.789 176.600 0.068 0.000 1.049 463 K CA 1.693 58.041 56.287 0.102 0.000 0.931 463 K CB -0.655 31.862 32.500 0.029 0.000 0.714 463 K HN 0.076 nan 8.250 nan 0.000 0.440 464 S N -0.365 115.396 115.700 0.102 0.000 2.356 464 S HA -0.114 4.354 4.470 -0.002 0.000 0.223 464 S C 2.035 176.799 174.600 0.274 0.000 1.032 464 S CA 1.427 59.717 58.200 0.149 0.000 1.005 464 S CB -0.641 62.649 63.200 0.149 0.000 0.867 464 S HN 0.415 nan 8.310 nan 0.000 0.449 465 A N 1.013 124.036 122.820 0.338 0.000 1.948 465 A HA 0.006 4.325 4.320 -0.002 0.000 0.220 465 A C 2.403 179.892 177.584 -0.159 0.000 1.177 465 A CA 2.063 54.239 52.037 0.232 0.000 0.636 465 A CB -1.863 17.329 19.000 0.320 0.000 0.815 465 A HN 0.710 nan 8.150 nan 0.000 0.449 466 G N -0.343 108.191 108.800 -0.444 0.000 2.469 466 G HA2 -0.195 3.763 3.960 -0.002 0.000 0.220 466 G HA3 -0.195 3.763 3.960 -0.002 0.000 0.220 466 G C 1.495 176.180 174.900 -0.359 0.000 1.136 466 G CA 1.131 45.751 45.100 -0.799 0.000 0.759 466 G HN 0.482 nan 8.290 nan 0.000 0.562 467 L N -1.412 119.686 121.223 -0.208 0.000 2.240 467 L HA 0.079 4.418 4.340 -0.002 0.000 0.211 467 L C 2.564 179.257 176.870 -0.296 0.000 1.106 467 L CA 0.408 55.115 54.840 -0.220 0.000 0.793 467 L CB -0.285 41.646 42.059 -0.212 0.000 0.927 467 L HN 0.155 nan 8.230 nan 0.000 0.446 468 Y N 0.052 120.172 120.300 -0.299 0.000 2.184 468 Y HA -0.166 4.382 4.550 -0.002 0.000 0.290 468 Y C 2.696 178.102 175.900 -0.823 0.000 1.129 468 Y CA 1.227 59.019 58.100 -0.514 0.000 1.144 468 Y CB -0.520 37.669 38.460 -0.452 0.000 0.995 468 Y HN 0.097 nan 8.280 nan 0.000 0.513 469 A N 0.156 122.719 122.820 -0.428 0.000 1.908 469 A HA -0.222 4.097 4.320 -0.002 0.000 0.218 469 A C 2.416 179.922 177.584 -0.129 0.000 1.181 469 A CA 2.041 53.918 52.037 -0.266 0.000 0.627 469 A CB -1.288 17.645 19.000 -0.112 0.000 0.818 469 A HN 0.430 nan 8.150 nan 0.000 0.445 470 A N -0.572 122.152 122.820 -0.160 0.000 1.902 470 A HA -0.019 4.299 4.320 -0.002 0.000 0.217 470 A C 2.127 179.662 177.584 -0.083 0.000 1.181 470 A CA 1.750 53.729 52.037 -0.095 0.000 0.623 470 A CB -0.610 18.323 19.000 -0.111 0.000 0.818 470 A HN 0.802 nan 8.150 nan 0.000 0.443 471 L N -1.450 119.680 121.223 -0.156 0.000 2.093 471 L HA -0.110 4.229 4.340 -0.002 0.000 0.208 471 L C 2.216 179.093 176.870 0.012 0.000 1.085 471 L CA 1.748 56.488 54.840 -0.166 0.000 0.755 471 L CB -0.944 40.922 42.059 -0.322 0.000 0.904 471 L HN 0.440 nan 8.230 nan 0.000 0.435 472 Y N -0.338 119.915 120.300 -0.078 0.000 2.097 472 Y HA -0.215 4.334 4.550 -0.003 0.000 0.282 472 Y C 3.160 179.037 175.900 -0.038 0.000 1.152 472 Y CA 1.169 59.242 58.100 -0.045 0.000 1.136 472 Y CB -1.477 36.989 38.460 0.010 0.000 0.975 472 Y HN 0.365 nan 8.280 nan 0.000 0.498 473 S N -0.332 115.461 115.700 0.155 0.000 2.387 473 S HA -0.261 4.207 4.470 -0.002 0.000 0.230 473 S C 1.975 176.597 174.600 0.036 0.000 1.035 473 S CA 1.687 59.933 58.200 0.077 0.000 1.014 473 S CB -0.235 62.997 63.200 0.053 0.000 0.836 473 S HN 0.569 nan 8.310 nan 0.000 0.466 474 Q N -0.052 119.758 119.800 0.017 0.000 2.124 474 Q HA -0.017 4.321 4.340 -0.002 0.000 0.202 474 Q C 2.258 178.257 176.000 -0.002 0.000 0.977 474 Q CA 1.475 57.277 55.803 -0.002 0.000 0.850 474 Q CB -0.235 28.487 28.738 -0.025 0.000 0.901 474 Q HN 0.559 nan 8.270 nan 0.000 0.429 475 L N 0.202 121.424 121.223 -0.002 0.000 2.141 475 L HA -0.067 4.272 4.340 -0.002 0.000 0.209 475 L C 1.206 178.066 176.870 -0.016 0.000 1.094 475 L CA 0.477 55.309 54.840 -0.014 0.000 0.763 475 L CB -0.085 41.957 42.059 -0.028 0.000 0.908 475 L HN 0.176 nan 8.230 nan 0.000 0.437 476 I N 0.231 120.795 120.570 -0.009 0.000 2.280 476 I HA 0.037 4.205 4.170 -0.002 0.000 0.287 476 I C 0.004 176.116 176.117 -0.009 0.000 1.121 476 I CA 0.144 61.434 61.300 -0.017 0.000 1.798 476 I CB -0.561 37.429 38.000 -0.016 0.000 1.489 476 I HN 0.165 nan 8.210 nan 0.000 0.805 477 S N 1.660 117.354 115.700 -0.009 0.000 2.979 477 S HA 0.436 4.904 4.470 -0.002 0.000 0.302 477 S C -0.796 173.801 174.600 -0.004 0.000 1.250 477 S CA -1.061 57.136 58.200 -0.005 0.000 1.148 477 S CB 1.146 64.347 63.200 0.001 0.000 1.409 477 S HN 0.418 nan 8.310 nan 0.000 0.517 478 K N 0.000 120.400 120.400 0.001 0.000 2.780 478 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 478 K CA 0.000 56.289 56.287 0.004 0.000 0.838 478 K CB 0.000 32.503 32.500 0.005 0.000 1.064 478 K HN 0.000 nan 8.250 nan 0.000 0.543