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 1j0b_1_V DATA FIRST_RESID 1 DATA SEQUENCE MHPKIFALLA KFPRVELIPW ETPIQYLPNI SREIGADVYI KRDDLTGLGI DATA SEQUENCE GGNKIRKLEY LLGDALSKGA DVVITVGAVH SNHAFVTGLA AKKLGLDAIL DATA SEQUENCE VLRGKEELKG NYLLDKIMGI ETRVYDAKDS FELMKYAEEI AEELKREGRK DATA SEQUENCE PYVIPPGGAS PIGTLGYVRA VGEIATQSEV KFDSIVVAAG SGGTLAGLSL DATA SEQUENCE GLSILNEDIR PVGIAVGRFG EVMTSKLDNL IKEAAELLGV KVEVRPELYD DATA SEQUENCE YSFGEYGKIT GEVAQIIRKV GTREGIILDP VYTGKAFYGL VDLARKGELG DATA SEQUENCE EKILFIHTGG ISGTFHYGDK LLSLL 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 0.000 176.345 176.300 0.074 0.000 1.140 1 M CA 0.000 55.346 55.300 0.077 0.000 0.988 1 M CB 0.000 32.667 32.600 0.112 0.000 1.302 2 H N 5.875 124.970 119.070 0.041 0.000 3.034 2 H HA 0.213 4.769 4.556 -0.000 0.000 0.324 2 H C -1.832 173.535 175.328 0.065 0.000 1.015 2 H CA -0.193 55.876 56.048 0.035 0.000 1.429 2 H CB 1.013 30.799 29.762 0.041 0.000 1.429 2 H HN 0.488 nan 8.280 nan 0.000 0.585 3 P HA -0.157 nan 4.420 nan 0.000 0.220 3 P C 1.290 178.770 177.300 0.301 0.000 1.144 3 P CA 1.641 64.793 63.100 0.086 0.000 0.800 3 P CB 0.265 31.928 31.700 -0.063 0.000 0.772 4 K N -0.563 120.151 120.400 0.524 0.000 2.078 4 K HA -0.004 4.316 4.320 -0.000 0.000 0.203 4 K C 1.860 178.576 176.600 0.194 0.000 1.043 4 K CA 0.752 57.217 56.287 0.296 0.000 0.960 4 K CB -0.224 32.389 32.500 0.187 0.000 0.761 4 K HN -0.092 nan 8.250 nan 0.000 0.448 5 I N 1.347 122.016 120.570 0.166 0.000 2.567 5 I HA -0.233 3.937 4.170 -0.000 0.000 0.257 5 I C 2.074 178.283 176.117 0.154 0.000 1.184 5 I CA 1.160 62.517 61.300 0.095 0.000 1.451 5 I CB -0.938 37.105 38.000 0.071 0.000 1.089 5 I HN 0.174 nan 8.210 nan 0.000 0.441 6 F N 1.830 121.833 119.950 0.089 0.000 2.128 6 F HA -0.052 4.475 4.527 -0.000 0.000 0.295 6 F C 2.498 178.348 175.800 0.084 0.000 1.100 6 F CA 1.402 59.451 58.000 0.082 0.000 1.260 6 F CB -0.126 38.919 39.000 0.075 0.000 1.009 6 F HN 0.004 nan 8.300 nan 0.000 0.476 7 A N 0.830 123.769 122.820 0.199 0.000 1.841 7 A HA -0.105 4.215 4.320 -0.000 0.000 0.214 7 A C 2.211 179.816 177.584 0.035 0.000 1.195 7 A CA 1.682 53.778 52.037 0.099 0.000 0.611 7 A CB -1.314 17.780 19.000 0.156 0.000 0.835 7 A HN 0.421 nan 8.150 nan 0.000 0.443 8 L N -0.897 120.361 121.223 0.058 0.000 2.261 8 L HA -0.120 4.220 4.340 -0.000 0.000 0.216 8 L C 1.591 178.504 176.870 0.072 0.000 1.114 8 L CA 0.806 55.680 54.840 0.057 0.000 0.777 8 L CB -0.449 41.623 42.059 0.021 0.000 0.910 8 L HN 0.340 nan 8.230 nan 0.000 0.440 9 L N -1.123 120.110 121.223 0.016 0.000 2.769 9 L HA 0.211 4.551 4.340 -0.000 0.000 0.240 9 L C 2.069 178.986 176.870 0.079 0.000 1.163 9 L CA -0.202 54.651 54.840 0.023 0.000 0.962 9 L CB 0.146 42.175 42.059 -0.051 0.000 1.258 9 L HN 0.078 nan 8.230 nan 0.000 0.513 10 A N 0.751 123.557 122.820 -0.024 0.000 1.943 10 A HA -0.095 4.225 4.320 -0.000 0.000 0.213 10 A C 2.052 179.632 177.584 -0.006 0.000 1.181 10 A CA 0.581 52.534 52.037 -0.140 0.000 0.653 10 A CB -0.108 18.698 19.000 -0.324 0.000 0.833 10 A HN 0.424 nan 8.150 nan 0.000 0.451 11 K N -0.871 119.540 120.400 0.018 0.000 2.643 11 K HA 0.054 4.374 4.320 -0.000 0.000 0.193 11 K C -1.051 175.332 176.600 -0.361 0.000 1.027 11 K CA 0.145 56.337 56.287 -0.160 0.000 1.033 11 K CB -0.467 31.891 32.500 -0.237 0.000 0.827 11 K HN 0.254 nan 8.250 nan 0.000 0.500 12 F N 2.932 122.885 119.950 0.005 0.000 2.402 12 F HA 0.326 4.853 4.527 -0.000 0.000 0.355 12 F C -1.983 173.878 175.800 0.101 0.000 1.123 12 F CA -2.921 55.121 58.000 0.070 0.000 1.021 12 F CB 1.243 40.301 39.000 0.097 0.000 1.160 12 F HN 0.008 nan 8.300 nan 0.000 0.451 13 P HA 0.174 nan 4.420 nan 0.000 0.267 13 P C -1.003 176.349 177.300 0.085 0.000 1.205 13 P CA -0.276 62.870 63.100 0.078 0.000 0.765 13 P CB 1.207 32.926 31.700 0.033 0.000 0.828 14 R N 1.777 122.248 120.500 -0.049 0.000 2.535 14 R HA 0.452 4.792 4.340 -0.000 0.000 0.274 14 R C -1.700 174.484 176.300 -0.194 0.000 1.090 14 R CA -0.840 55.122 56.100 -0.230 0.000 0.930 14 R CB 0.985 30.947 30.300 -0.564 0.000 1.223 14 R HN 0.128 nan 8.270 nan 0.000 0.441 15 V N 3.258 123.058 119.914 -0.191 0.000 2.583 15 V HA 0.178 4.298 4.120 -0.000 0.000 0.287 15 V C 0.222 176.227 176.094 -0.148 0.000 1.051 15 V CA -0.246 61.971 62.300 -0.139 0.000 1.010 15 V CB 1.323 33.075 31.823 -0.118 0.000 0.988 15 V HN 0.799 nan 8.190 nan 0.000 0.478 16 E N 4.394 124.533 120.200 -0.101 0.000 1.941 16 E HA 0.188 4.538 4.350 -0.000 0.000 0.275 16 E C -0.018 176.549 176.600 -0.056 0.000 1.113 16 E CA -0.386 55.966 56.400 -0.080 0.000 0.878 16 E CB 0.706 30.378 29.700 -0.048 0.000 1.070 16 E HN 0.441 nan 8.360 nan 0.000 0.399 17 L N 2.326 123.512 121.223 -0.061 0.000 2.357 17 L HA 0.208 4.548 4.340 -0.000 0.000 0.211 17 L C 0.828 177.700 176.870 0.003 0.000 1.075 17 L CA 0.654 55.472 54.840 -0.038 0.000 0.830 17 L CB -0.165 41.862 42.059 -0.054 0.000 0.996 17 L HN 0.529 nan 8.230 nan 0.000 0.467 18 I N 3.045 123.619 120.570 0.006 0.000 2.291 18 I HA 0.077 4.247 4.170 -0.000 0.000 0.292 18 I C -0.574 175.618 176.117 0.124 0.000 1.064 18 I CA -0.997 60.343 61.300 0.066 0.000 1.269 18 I CB 0.940 38.943 38.000 0.004 0.000 1.418 18 I HN -0.008 nan 8.210 nan 0.000 0.485 19 P HA -0.098 nan 4.420 nan 0.000 0.215 19 P C -0.033 177.447 177.300 0.300 0.000 1.157 19 P CA 1.618 64.834 63.100 0.193 0.000 0.863 19 P CB 0.186 31.945 31.700 0.098 0.000 0.787 20 W N 0.241 121.534 121.300 -0.011 0.000 3.307 20 W HA 0.616 5.276 4.660 -0.000 0.000 0.325 20 W C -0.657 175.860 176.519 -0.004 0.000 1.255 20 W CA -1.670 55.672 57.345 -0.004 0.000 1.006 20 W CB -0.258 29.203 29.460 0.002 0.000 1.608 20 W HN -0.253 nan 8.180 nan 0.000 0.620 21 E N 1.475 121.706 120.200 0.052 0.000 2.167 21 E HA 0.249 4.599 4.350 -0.000 0.000 0.284 21 E C 0.031 176.312 176.600 -0.531 0.000 1.016 21 E CA -0.374 55.917 56.400 -0.180 0.000 0.817 21 E CB 1.315 30.985 29.700 -0.050 0.000 1.080 21 E HN 0.298 nan 8.360 nan 0.000 0.397 22 T N 1.862 116.014 114.554 -0.669 0.000 2.916 22 T HA 0.181 4.531 4.350 -0.000 0.000 0.303 22 T C -2.001 172.457 174.700 -0.404 0.000 1.025 22 T CA -1.558 60.052 62.100 -0.818 0.000 1.142 22 T CB 0.638 69.176 68.868 -0.550 0.000 0.947 22 T HN 0.200 nan 8.240 nan 0.000 0.544 23 P HA 0.371 nan 4.420 nan 0.000 0.272 23 P C -0.632 176.667 177.300 -0.001 0.000 1.230 23 P CA -0.553 62.500 63.100 -0.078 0.000 0.788 23 P CB 0.797 32.506 31.700 0.015 0.000 0.949 24 I N 1.518 122.129 120.570 0.068 0.000 2.436 24 I HA 0.273 4.443 4.170 -0.000 0.000 0.289 24 I C 0.531 176.774 176.117 0.211 0.000 1.010 24 I CA -0.595 60.788 61.300 0.140 0.000 1.098 24 I CB 1.817 39.907 38.000 0.150 0.000 1.266 24 I HN 0.298 nan 8.210 nan 0.000 0.434 25 Q N 4.272 124.231 119.800 0.266 0.000 2.378 25 Q HA 0.457 4.797 4.340 -0.000 0.000 0.276 25 Q C -1.508 174.762 176.000 0.451 0.000 1.083 25 Q CA -0.884 55.101 55.803 0.304 0.000 0.856 25 Q CB 2.824 31.682 28.738 0.200 0.000 1.383 25 Q HN 0.489 nan 8.270 nan 0.000 0.458 26 Y N 0.668 121.113 120.300 0.242 0.000 2.360 26 Y HA 0.455 5.005 4.550 -0.000 0.000 0.337 26 Y C -1.426 174.461 175.900 -0.022 0.000 1.039 26 Y CA -0.960 57.158 58.100 0.030 0.000 1.109 26 Y CB 0.864 39.320 38.460 -0.006 0.000 1.201 26 Y HN 0.468 nan 8.280 nan 0.000 0.458 27 L N 9.456 130.127 121.223 -0.920 0.000 2.321 27 L HA 0.338 4.678 4.340 -0.000 0.000 0.272 27 L C -1.993 174.290 176.870 -0.977 0.000 1.050 27 L CA -1.766 52.685 54.840 -0.647 0.000 0.893 27 L CB 1.176 43.048 42.059 -0.311 0.000 1.272 27 L HN 0.564 nan 8.230 nan 0.000 0.435 28 P HA -0.109 nan 4.420 nan 0.000 0.215 28 P C 0.874 178.084 177.300 -0.149 0.000 1.157 28 P CA 1.206 64.154 63.100 -0.254 0.000 0.868 28 P CB 0.306 32.035 31.700 0.049 0.000 0.788 29 N N -0.442 118.180 118.700 -0.129 0.000 2.028 29 N HA -0.112 4.628 4.740 -0.000 0.000 0.194 29 N C 1.644 177.105 175.510 -0.082 0.000 1.050 29 N CA 1.118 54.121 53.050 -0.078 0.000 0.848 29 N CB -1.130 37.317 38.487 -0.066 0.000 1.038 29 N HN 0.009 nan 8.380 nan 0.000 0.423 30 I N 0.686 121.197 120.570 -0.099 0.000 2.700 30 I HA -0.108 4.062 4.170 -0.000 0.000 0.261 30 I C 1.357 177.427 176.117 -0.077 0.000 1.219 30 I CA 1.035 62.306 61.300 -0.049 0.000 1.463 30 I CB -0.920 37.110 38.000 0.050 0.000 1.092 30 I HN 0.054 nan 8.210 nan 0.000 0.452 31 S N -0.075 115.548 115.700 -0.129 0.000 2.458 31 S HA 0.009 4.479 4.470 -0.000 0.000 0.223 31 S C 2.043 176.626 174.600 -0.028 0.000 1.019 31 S CA 0.125 58.273 58.200 -0.087 0.000 0.937 31 S CB 0.062 63.202 63.200 -0.100 0.000 0.788 31 S HN 0.370 nan 8.310 nan 0.000 0.511 32 R N 1.485 121.970 120.500 -0.025 0.000 2.081 32 R HA -0.036 4.304 4.340 -0.000 0.000 0.235 32 R C 1.996 178.288 176.300 -0.013 0.000 1.131 32 R CA 1.364 57.462 56.100 -0.003 0.000 0.960 32 R CB -0.037 30.263 30.300 -0.001 0.000 0.856 32 R HN 0.440 nan 8.270 nan 0.000 0.436 33 E N -0.099 120.085 120.200 -0.026 0.000 2.076 33 E HA -0.118 4.232 4.350 -0.000 0.000 0.190 33 E C 2.023 178.600 176.600 -0.039 0.000 0.979 33 E CA 0.993 57.377 56.400 -0.027 0.000 0.807 33 E CB 0.050 29.734 29.700 -0.028 0.000 0.761 33 E HN 0.358 nan 8.360 nan 0.000 0.454 34 I N -0.045 120.493 120.570 -0.053 0.000 2.202 34 I HA -0.125 4.045 4.170 -0.000 0.000 0.242 34 I C 1.476 177.563 176.117 -0.051 0.000 1.091 34 I CA 1.166 62.422 61.300 -0.073 0.000 1.368 34 I CB -0.107 37.832 38.000 -0.102 0.000 1.058 34 I HN 0.322 nan 8.210 nan 0.000 0.410 35 G N 1.072 109.855 108.800 -0.028 0.000 2.140 35 G HA2 0.001 3.961 3.960 -0.000 0.000 0.211 35 G HA3 0.001 3.961 3.960 -0.000 0.000 0.211 35 G C -0.011 174.889 174.900 -0.000 0.000 1.013 35 G CA -0.048 45.046 45.100 -0.011 0.000 0.705 35 G HN 0.795 nan 8.290 nan 0.000 0.508 36 A N -0.642 122.180 122.820 0.004 0.000 2.594 36 A HA 0.640 4.960 4.320 -0.000 0.000 0.296 36 A C -1.112 176.504 177.584 0.054 0.000 1.061 36 A CA -0.521 51.533 52.037 0.028 0.000 0.689 36 A CB 1.080 20.082 19.000 0.003 0.000 1.280 36 A HN 0.120 nan 8.150 nan 0.000 0.406 37 D N 1.249 121.722 120.400 0.123 0.000 2.339 37 D HA 0.360 5.000 4.640 -0.000 0.000 0.256 37 D C -0.520 175.858 176.300 0.130 0.000 1.214 37 D CA 0.536 54.650 54.000 0.191 0.000 0.877 37 D CB 1.595 42.559 40.800 0.272 0.000 1.111 37 D HN 0.373 nan 8.370 nan 0.000 0.478 38 V N 4.737 124.617 119.914 -0.057 0.000 2.409 38 V HA 0.394 4.514 4.120 -0.000 0.000 0.291 38 V C -1.342 174.684 176.094 -0.113 0.000 1.020 38 V CA -0.460 61.818 62.300 -0.037 0.000 0.848 38 V CB 0.410 32.187 31.823 -0.077 0.000 0.990 38 V HN 0.353 nan 8.190 nan 0.000 0.430 39 Y N 5.619 126.030 120.300 0.185 0.000 2.602 39 Y HA 0.690 5.240 4.550 -0.000 0.000 0.330 39 Y C 0.145 176.146 175.900 0.168 0.000 1.114 39 Y CA -0.877 57.357 58.100 0.223 0.000 1.182 39 Y CB 1.883 40.569 38.460 0.377 0.000 1.305 39 Y HN 0.605 nan 8.280 nan 0.000 0.502 40 I N 1.029 121.811 120.570 0.354 0.000 2.686 40 I HA 0.411 4.581 4.170 -0.000 0.000 0.295 40 I C -1.467 174.778 176.117 0.214 0.000 1.114 40 I CA -0.975 60.505 61.300 0.301 0.000 1.038 40 I CB 1.863 40.066 38.000 0.337 0.000 1.238 40 I HN 0.578 nan 8.210 nan 0.000 0.420 41 K N 6.207 126.689 120.400 0.137 0.000 2.235 41 K HA 0.458 4.778 4.320 -0.000 0.000 0.266 41 K C -0.339 176.300 176.600 0.066 0.000 0.980 41 K CA -0.752 55.576 56.287 0.068 0.000 0.849 41 K CB 0.936 33.447 32.500 0.018 0.000 1.098 41 K HN 0.494 nan 8.250 nan 0.000 0.445 42 R N 3.234 123.743 120.500 0.016 0.000 4.779 42 R HA 0.019 4.359 4.340 -0.000 0.000 0.217 42 R C -0.484 175.762 176.300 -0.089 0.000 1.934 42 R CA -0.004 56.093 56.100 -0.005 0.000 1.623 42 R CB -0.462 29.830 30.300 -0.013 0.000 1.364 42 R HN 0.639 nan 8.270 nan 0.000 0.799 43 D N 1.227 121.593 120.400 -0.057 0.000 2.407 43 D HA -0.113 4.527 4.640 -0.000 0.000 0.234 43 D C 1.088 177.347 176.300 -0.069 0.000 1.029 43 D CA 0.863 54.827 54.000 -0.060 0.000 0.937 43 D CB 0.180 41.003 40.800 0.037 0.000 0.882 43 D HN 0.424 nan 8.370 nan 0.000 0.531 44 D N -0.530 119.774 120.400 -0.160 0.000 2.349 44 D HA -0.083 4.557 4.640 -0.000 0.000 0.215 44 D C 1.102 177.355 176.300 -0.078 0.000 1.016 44 D CA 0.127 53.984 54.000 -0.238 0.000 0.870 44 D CB 0.046 40.414 40.800 -0.721 0.000 0.917 44 D HN 0.275 nan 8.370 nan 0.000 0.524 45 L N 1.579 122.784 121.223 -0.030 0.000 3.062 45 L HA 0.195 4.535 4.340 -0.000 0.000 0.255 45 L C 1.288 178.251 176.870 0.156 0.000 1.274 45 L CA -0.127 54.777 54.840 0.107 0.000 1.047 45 L CB 0.431 42.596 42.059 0.178 0.000 1.402 45 L HN -0.083 nan 8.230 nan 0.000 0.550 46 T N -3.721 110.874 114.554 0.068 0.000 3.113 46 T HA 0.119 4.469 4.350 -0.000 0.000 0.263 46 T C 1.674 176.489 174.700 0.191 0.000 1.143 46 T CA 0.812 62.958 62.100 0.077 0.000 1.090 46 T CB 0.419 69.289 68.868 0.005 0.000 0.922 46 T HN 0.559 nan 8.240 nan 0.000 0.521 47 G N 1.292 110.206 108.800 0.190 0.000 2.527 47 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 47 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 47 G C -0.033 174.914 174.900 0.079 0.000 1.177 47 G CA -0.079 45.113 45.100 0.154 0.000 0.695 47 G HN 0.729 nan 8.290 nan 0.000 0.517 48 L N 2.234 123.484 121.223 0.045 0.000 2.315 48 L HA 0.548 4.888 4.340 -0.000 0.000 0.283 48 L C 1.441 178.304 176.870 -0.013 0.000 1.089 48 L CA 1.315 56.153 54.840 -0.004 0.000 0.833 48 L CB 0.473 42.506 42.059 -0.045 0.000 1.170 48 L HN 1.961 nan 8.230 nan 0.000 0.442 49 G N 4.560 113.365 108.800 0.008 0.000 2.536 49 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.280 49 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.280 49 G C 0.541 175.576 174.900 0.226 0.000 1.152 49 G CA 0.382 45.542 45.100 0.101 0.000 0.970 49 G HN 1.105 nan 8.290 nan 0.000 0.549 50 I N 0.593 121.347 120.570 0.307 0.000 3.812 50 I HA 0.515 4.685 4.170 -0.000 0.000 0.320 50 I C 1.368 177.574 176.117 0.148 0.000 1.276 50 I CA 0.698 62.137 61.300 0.231 0.000 1.164 50 I CB -0.738 37.425 38.000 0.272 0.000 1.009 50 I HN 2.148 nan 8.210 nan 0.000 0.431 51 G N 1.389 110.256 108.800 0.112 0.000 2.645 51 G HA2 0.179 4.139 3.960 -0.000 0.000 0.246 51 G HA3 0.179 4.139 3.960 -0.000 0.000 0.246 51 G C 0.071 175.010 174.900 0.064 0.000 1.322 51 G CA -0.154 44.988 45.100 0.071 0.000 0.898 51 G HN 1.587 nan 8.290 nan 0.000 0.573 52 G N -2.002 106.824 108.800 0.043 0.000 2.354 52 G HA2 0.433 4.393 3.960 -0.000 0.000 0.582 52 G HA3 0.433 4.393 3.960 -0.000 0.000 0.582 52 G C 0.572 175.520 174.900 0.079 0.000 1.316 52 G CA 0.575 45.707 45.100 0.053 0.000 0.995 52 G HN 2.184 nan 8.290 nan 0.000 0.573 53 N N -0.047 118.724 118.700 0.119 0.000 2.309 53 N HA -0.088 4.652 4.740 -0.000 0.000 0.182 53 N C 1.565 177.217 175.510 0.236 0.000 1.018 53 N CA 1.644 54.847 53.050 0.254 0.000 0.876 53 N CB -0.168 38.388 38.487 0.115 0.000 0.972 53 N HN 0.440 nan 8.380 nan 0.000 0.434 54 K N 0.395 120.872 120.400 0.129 0.000 2.211 54 K HA 0.033 4.353 4.320 -0.000 0.000 0.203 54 K C 1.867 178.502 176.600 0.059 0.000 1.050 54 K CA 0.310 56.665 56.287 0.114 0.000 0.945 54 K CB -0.306 32.247 32.500 0.088 0.000 0.732 54 K HN 0.257 nan 8.250 nan 0.000 0.451 55 I N 0.967 121.556 120.570 0.032 0.000 2.252 55 I HA -0.185 3.985 4.170 -0.000 0.000 0.245 55 I C 2.218 178.331 176.117 -0.007 0.000 1.102 55 I CA 1.193 62.488 61.300 -0.008 0.000 1.385 55 I CB -0.296 37.696 38.000 -0.013 0.000 1.064 55 I HN 0.050 nan 8.210 nan 0.000 0.414 56 R N 0.336 120.838 120.500 0.003 0.000 2.193 56 R HA -0.140 4.200 4.340 -0.000 0.000 0.229 56 R C 2.054 178.388 176.300 0.057 0.000 1.110 56 R CA 0.988 57.063 56.100 -0.041 0.000 0.988 56 R CB -0.200 29.980 30.300 -0.200 0.000 0.871 56 R HN 0.426 nan 8.270 nan 0.000 0.458 57 K N -0.079 120.388 120.400 0.112 0.000 2.128 57 K HA 0.035 4.355 4.320 -0.000 0.000 0.202 57 K C 1.884 178.552 176.600 0.114 0.000 1.050 57 K CA 0.371 56.755 56.287 0.161 0.000 0.966 57 K CB 0.080 32.686 32.500 0.177 0.000 0.759 57 K HN 0.026 nan 8.250 nan 0.000 0.454 58 L N 2.223 123.466 121.223 0.033 0.000 2.127 58 L HA -0.165 4.175 4.340 -0.000 0.000 0.211 58 L C 2.030 178.872 176.870 -0.048 0.000 1.089 58 L CA 1.679 56.506 54.840 -0.021 0.000 0.757 58 L CB -1.009 41.004 42.059 -0.077 0.000 0.899 58 L HN 0.279 nan 8.230 nan 0.000 0.434 59 E N -0.910 119.240 120.200 -0.084 0.000 2.065 59 E HA -0.275 4.075 4.350 -0.000 0.000 0.201 59 E C 2.157 178.616 176.600 -0.234 0.000 1.016 59 E CA 1.975 58.252 56.400 -0.204 0.000 0.818 59 E CB -0.253 29.248 29.700 -0.333 0.000 0.749 59 E HN 0.505 nan 8.360 nan 0.000 0.453 60 Y N 0.556 120.846 120.300 -0.018 0.000 2.176 60 Y HA -0.091 4.459 4.550 -0.000 0.000 0.291 60 Y C 2.375 178.272 175.900 -0.006 0.000 1.122 60 Y CA 0.506 58.607 58.100 0.002 0.000 1.128 60 Y CB -0.287 38.180 38.460 0.012 0.000 1.005 60 Y HN -0.049 nan 8.280 nan 0.000 0.509 61 L N -0.212 121.108 121.223 0.162 0.000 1.956 61 L HA -0.295 4.045 4.340 -0.000 0.000 0.216 61 L C 2.213 179.024 176.870 -0.098 0.000 1.073 61 L CA 1.549 56.447 54.840 0.098 0.000 0.762 61 L CB -0.874 41.265 42.059 0.134 0.000 0.889 61 L HN 0.272 nan 8.230 nan 0.000 0.433 62 L N -0.463 120.688 121.223 -0.120 0.000 2.362 62 L HA -0.108 4.232 4.340 -0.000 0.000 0.219 62 L C 2.489 179.234 176.870 -0.207 0.000 1.134 62 L CA 0.792 55.503 54.840 -0.215 0.000 0.807 62 L CB -0.945 41.026 42.059 -0.146 0.000 0.927 62 L HN 0.383 nan 8.230 nan 0.000 0.447 63 G N -0.462 108.261 108.800 -0.129 0.000 2.421 63 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.217 63 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.217 63 G C 1.153 176.007 174.900 -0.077 0.000 1.143 63 G CA 0.725 45.770 45.100 -0.091 0.000 0.784 63 G HN 0.339 nan 8.290 nan 0.000 0.541 64 D N -0.148 120.198 120.400 -0.090 0.000 2.339 64 D HA 0.353 4.993 4.640 -0.000 0.000 0.217 64 D C 2.326 178.479 176.300 -0.246 0.000 1.050 64 D CA 0.758 54.725 54.000 -0.055 0.000 0.856 64 D CB 0.043 40.902 40.800 0.099 0.000 0.922 64 D HN 0.198 nan 8.370 nan 0.000 0.518 65 A N 0.327 122.834 122.820 -0.522 0.000 1.822 65 A HA -0.061 4.259 4.320 -0.000 0.000 0.214 65 A C 2.163 179.615 177.584 -0.221 0.000 1.245 65 A CA 1.306 52.948 52.037 -0.659 0.000 0.608 65 A CB -1.084 17.574 19.000 -0.569 0.000 0.896 65 A HN 0.276 nan 8.150 nan 0.000 0.457 66 L N -0.188 120.938 121.223 -0.161 0.000 2.011 66 L HA -0.312 4.028 4.340 -0.000 0.000 0.225 66 L C 2.696 179.538 176.870 -0.046 0.000 1.084 66 L CA 2.008 56.800 54.840 -0.080 0.000 0.791 66 L CB -1.116 40.898 42.059 -0.075 0.000 0.898 66 L HN 0.358 nan 8.230 nan 0.000 0.440 67 S N -0.827 114.846 115.700 -0.045 0.000 2.428 67 S HA -0.210 4.260 4.470 -0.000 0.000 0.240 67 S C 1.622 176.227 174.600 0.009 0.000 1.036 67 S CA 1.589 59.780 58.200 -0.015 0.000 1.009 67 S CB -0.222 62.975 63.200 -0.006 0.000 0.803 67 S HN 0.395 nan 8.310 nan 0.000 0.486 68 K N 0.333 120.749 120.400 0.026 0.000 2.399 68 K HA 0.258 4.578 4.320 -0.000 0.000 0.204 68 K C 0.495 177.131 176.600 0.059 0.000 1.023 68 K CA 0.135 56.461 56.287 0.064 0.000 1.127 68 K CB 0.715 33.297 32.500 0.136 0.000 0.856 68 K HN 0.306 nan 8.250 nan 0.000 0.514 69 G N 1.948 110.766 108.800 0.029 0.000 2.345 69 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.205 69 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.205 69 G C -0.382 174.548 174.900 0.051 0.000 0.534 69 G CA 0.282 45.397 45.100 0.026 0.000 0.968 69 G HN 0.382 nan 8.290 nan 0.000 0.330 70 A N 2.188 125.037 122.820 0.048 0.000 2.475 70 A HA 0.839 5.159 4.320 -0.000 0.000 0.301 70 A C 0.607 178.220 177.584 0.048 0.000 1.059 70 A CA 0.174 52.259 52.037 0.080 0.000 0.710 70 A CB 1.291 20.390 19.000 0.165 0.000 1.288 70 A HN 0.872 nan 8.150 nan 0.000 0.408 71 D N 0.550 120.981 120.400 0.051 0.000 2.431 71 D HA 0.206 4.846 4.640 -0.000 0.000 0.213 71 D C -0.158 176.165 176.300 0.038 0.000 1.130 71 D CA 0.229 54.249 54.000 0.034 0.000 0.834 71 D CB 0.973 41.789 40.800 0.027 0.000 0.985 71 D HN 0.745 nan 8.370 nan 0.000 0.504 72 V N 0.644 120.593 119.914 0.059 0.000 2.739 72 V HA 0.238 4.358 4.120 -0.000 0.000 0.293 72 V C -1.342 174.810 176.094 0.097 0.000 1.199 72 V CA -0.732 61.605 62.300 0.062 0.000 0.931 72 V CB 1.649 33.505 31.823 0.055 0.000 1.052 72 V HN -0.080 nan 8.190 nan 0.000 0.441 73 V N 7.673 127.642 119.914 0.091 0.000 2.834 73 V HA 0.601 4.721 4.120 -0.000 0.000 0.301 73 V C 0.227 176.393 176.094 0.121 0.000 1.066 73 V CA -0.167 62.216 62.300 0.137 0.000 1.052 73 V CB 1.589 33.468 31.823 0.092 0.000 1.021 73 V HN 0.765 nan 8.190 nan 0.000 0.480 74 I N 2.221 122.876 120.570 0.143 0.000 2.752 74 I HA 0.583 4.753 4.170 -0.000 0.000 0.295 74 I C -0.445 175.751 176.117 0.131 0.000 1.219 74 I CA -0.120 61.250 61.300 0.116 0.000 1.030 74 I CB 2.536 40.590 38.000 0.090 0.000 1.259 74 I HN 0.707 nan 8.210 nan 0.000 0.423 75 T N 3.867 118.507 114.554 0.143 0.000 2.769 75 T HA 0.686 5.036 4.350 -0.000 0.000 0.306 75 T C -1.271 173.530 174.700 0.169 0.000 1.400 75 T CA -0.434 61.772 62.100 0.178 0.000 1.007 75 T CB 1.759 70.802 68.868 0.292 0.000 1.392 75 T HN 0.448 nan 8.240 nan 0.000 0.500 76 V N -0.593 119.417 119.914 0.160 0.000 3.229 76 V HA 1.121 5.241 4.120 -0.000 0.000 0.310 76 V C 0.555 176.765 176.094 0.194 0.000 1.206 76 V CA -0.011 62.385 62.300 0.161 0.000 1.051 76 V CB 0.887 32.797 31.823 0.146 0.000 1.183 76 V HN 1.702 nan 8.190 nan 0.000 0.466 77 G N -1.357 107.598 108.800 0.257 0.000 2.369 77 G HA2 0.593 4.553 3.960 -0.000 0.000 0.307 77 G HA3 0.593 4.553 3.960 -0.000 0.000 0.307 77 G C -0.408 174.640 174.900 0.247 0.000 1.327 77 G CA -0.048 45.263 45.100 0.352 0.000 0.963 77 G HN 1.871 nan 8.290 nan 0.000 0.590 78 A N -0.905 122.056 122.820 0.235 0.000 2.409 78 A HA 0.562 4.882 4.320 -0.000 0.000 0.246 78 A C 1.806 179.384 177.584 -0.010 0.000 1.099 78 A CA 0.678 52.686 52.037 -0.047 0.000 0.789 78 A CB 0.612 19.304 19.000 -0.512 0.000 1.053 78 A HN 1.830 nan 8.150 nan 0.000 0.503 79 V N 1.075 121.003 119.914 0.023 0.000 3.026 79 V HA -0.143 3.977 4.120 -0.000 0.000 0.265 79 V C 1.756 178.022 176.094 0.286 0.000 1.121 79 V CA 2.260 64.640 62.300 0.134 0.000 1.142 79 V CB -1.178 30.649 31.823 0.006 0.000 0.730 79 V HN 1.008 nan 8.190 nan 0.000 0.503 80 H N -2.493 116.779 119.070 0.337 0.000 2.652 80 H HA 0.253 4.809 4.556 -0.000 0.000 0.274 80 H C 1.256 176.809 175.328 0.374 0.000 1.021 80 H CA 0.401 56.676 56.048 0.379 0.000 1.187 80 H CB 0.010 29.920 29.762 0.247 0.000 1.505 80 H HN 0.334 nan 8.280 nan 0.000 0.530 81 S N 1.335 117.161 115.700 0.209 0.000 2.642 81 S HA -0.095 4.375 4.470 -0.000 0.000 0.308 81 S C 0.793 175.605 174.600 0.354 0.000 1.255 81 S CA 0.064 58.447 58.200 0.305 0.000 1.057 81 S CB 0.074 63.434 63.200 0.266 0.000 0.785 81 S HN 0.640 nan 8.310 nan 0.000 0.500 82 N N 2.993 121.900 118.700 0.345 0.000 2.109 82 N HA -0.120 4.620 4.740 -0.000 0.000 0.188 82 N C 1.877 177.543 175.510 0.259 0.000 1.034 82 N CA 0.838 54.072 53.050 0.307 0.000 0.846 82 N CB -0.365 38.263 38.487 0.234 0.000 1.010 82 N HN 0.809 nan 8.380 nan 0.000 0.425 83 H N 1.502 120.633 119.070 0.103 0.000 2.431 83 H HA -0.133 4.423 4.556 -0.000 0.000 0.297 83 H C 1.669 177.043 175.328 0.077 0.000 1.115 83 H CA 1.747 57.831 56.048 0.060 0.000 1.277 83 H CB -0.141 29.639 29.762 0.030 0.000 1.372 83 H HN 0.264 nan 8.280 nan 0.000 0.516 84 A N 1.324 124.325 122.820 0.302 0.000 1.821 84 A HA -0.208 4.112 4.320 -0.000 0.000 0.215 84 A C 2.351 180.015 177.584 0.133 0.000 1.216 84 A CA 1.458 53.639 52.037 0.241 0.000 0.615 84 A CB -1.667 17.505 19.000 0.285 0.000 0.862 84 A HN 0.502 nan 8.150 nan 0.000 0.450 85 F N 0.125 120.129 119.950 0.089 0.000 2.271 85 F HA -0.141 4.386 4.527 -0.000 0.000 0.302 85 F C 1.937 177.744 175.800 0.011 0.000 1.063 85 F CA 1.736 59.762 58.000 0.045 0.000 1.362 85 F CB -0.251 38.782 39.000 0.055 0.000 1.060 85 F HN 0.006 nan 8.300 nan 0.000 0.521 86 V N -0.567 119.139 119.914 -0.346 0.000 2.492 86 V HA -0.167 3.953 4.120 -0.000 0.000 0.241 86 V C 2.213 178.105 176.094 -0.337 0.000 1.041 86 V CA 2.137 64.174 62.300 -0.438 0.000 1.057 86 V CB -0.187 31.515 31.823 -0.202 0.000 0.711 86 V HN 0.398 nan 8.190 nan 0.000 0.468 87 T N -0.061 114.303 114.554 -0.316 0.000 2.881 87 T HA -0.076 4.274 4.350 -0.000 0.000 0.270 87 T C 1.632 176.227 174.700 -0.175 0.000 1.068 87 T CA 1.338 63.260 62.100 -0.296 0.000 1.131 87 T CB -0.367 68.241 68.868 -0.433 0.000 0.871 87 T HN 0.609 nan 8.240 nan 0.000 0.479 88 G N 1.160 109.866 108.800 -0.158 0.000 2.425 88 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.213 88 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.213 88 G C 1.426 176.238 174.900 -0.146 0.000 1.201 88 G CA 0.215 45.257 45.100 -0.096 0.000 0.799 88 G HN 0.397 nan 8.290 nan 0.000 0.534 89 L N 1.379 122.431 121.223 -0.285 0.000 2.131 89 L HA 0.127 4.466 4.340 -0.000 0.000 0.210 89 L C 3.051 179.795 176.870 -0.210 0.000 1.092 89 L CA 1.931 56.596 54.840 -0.291 0.000 0.759 89 L CB -0.431 41.263 42.059 -0.609 0.000 0.903 89 L HN 0.252 nan 8.230 nan 0.000 0.435 90 A N -0.497 122.190 122.820 -0.221 0.000 1.845 90 A HA -0.146 4.174 4.320 -0.000 0.000 0.215 90 A C 2.495 180.011 177.584 -0.113 0.000 1.195 90 A CA 1.894 53.838 52.037 -0.156 0.000 0.616 90 A CB -1.332 17.575 19.000 -0.155 0.000 0.832 90 A HN 0.527 nan 8.150 nan 0.000 0.443 91 A N -0.038 122.719 122.820 -0.105 0.000 1.915 91 A HA -0.279 4.041 4.320 -0.000 0.000 0.220 91 A C 2.079 179.629 177.584 -0.057 0.000 1.198 91 A CA 2.220 54.213 52.037 -0.074 0.000 0.647 91 A CB -0.594 18.375 19.000 -0.051 0.000 0.825 91 A HN 0.584 nan 8.150 nan 0.000 0.456 92 K N -0.824 119.544 120.400 -0.054 0.000 2.362 92 K HA -0.075 4.245 4.320 -0.000 0.000 0.200 92 K C 2.084 178.660 176.600 -0.040 0.000 1.046 92 K CA 1.177 57.441 56.287 -0.038 0.000 0.952 92 K CB -0.041 32.442 32.500 -0.029 0.000 0.753 92 K HN 0.536 nan 8.250 nan 0.000 0.466 93 K N 1.223 121.591 120.400 -0.053 0.000 2.044 93 K HA 0.014 4.334 4.320 -0.000 0.000 0.204 93 K C 1.741 178.314 176.600 -0.045 0.000 1.049 93 K CA 0.563 56.821 56.287 -0.047 0.000 0.945 93 K CB 0.100 32.566 32.500 -0.057 0.000 0.724 93 K HN 0.071 nan 8.250 nan 0.000 0.440 94 L N 0.609 121.800 121.223 -0.054 0.000 2.700 94 L HA -0.026 4.314 4.340 -0.000 0.000 0.240 94 L C 0.679 177.523 176.870 -0.043 0.000 1.162 94 L CA 0.826 55.635 54.840 -0.053 0.000 0.874 94 L CB -0.220 41.798 42.059 -0.068 0.000 1.001 94 L HN 0.690 nan 8.230 nan 0.000 0.447 95 G N -0.611 108.167 108.800 -0.036 0.000 2.159 95 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.256 95 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.256 95 G C 0.322 175.209 174.900 -0.021 0.000 0.977 95 G CA 0.489 45.573 45.100 -0.026 0.000 0.652 95 G HN 0.325 nan 8.290 nan 0.000 0.531 96 L N -0.692 120.516 121.223 -0.025 0.000 2.544 96 L HA 0.745 5.085 4.340 -0.000 0.000 0.256 96 L C 0.259 177.126 176.870 -0.005 0.000 1.097 96 L CA -1.174 53.658 54.840 -0.013 0.000 0.812 96 L CB 0.283 42.332 42.059 -0.017 0.000 1.440 96 L HN -0.107 nan 8.230 nan 0.000 0.496 97 D N -0.560 119.845 120.400 0.009 0.000 2.268 97 D HA 0.683 5.323 4.640 -0.000 0.000 0.249 97 D C -0.726 175.589 176.300 0.024 0.000 1.008 97 D CA -0.094 53.915 54.000 0.016 0.000 0.939 97 D CB 1.931 42.745 40.800 0.024 0.000 1.170 97 D HN 0.637 nan 8.370 nan 0.000 0.468 98 A N 0.971 123.806 122.820 0.026 0.000 2.454 98 A HA 0.817 5.137 4.320 -0.000 0.000 0.302 98 A C -1.107 176.507 177.584 0.050 0.000 1.079 98 A CA -0.583 51.475 52.037 0.037 0.000 0.731 98 A CB 0.985 19.997 19.000 0.019 0.000 1.299 98 A HN 0.502 nan 8.150 nan 0.000 0.413 99 I N 1.814 122.425 120.570 0.069 0.000 2.563 99 I HA 0.242 4.412 4.170 -0.000 0.000 0.285 99 I C -1.569 174.611 176.117 0.105 0.000 1.123 99 I CA -0.344 61.006 61.300 0.083 0.000 1.059 99 I CB 1.852 39.906 38.000 0.089 0.000 1.229 99 I HN 0.385 nan 8.210 nan 0.000 0.442 100 L N 7.077 128.369 121.223 0.115 0.000 2.282 100 L HA 0.394 4.734 4.340 -0.000 0.000 0.288 100 L C 0.122 177.095 176.870 0.173 0.000 1.033 100 L CA -0.450 54.476 54.840 0.144 0.000 0.807 100 L CB 1.675 43.824 42.059 0.151 0.000 1.209 100 L HN 0.280 nan 8.230 nan 0.000 0.423 101 V N 5.513 125.528 119.914 0.169 0.000 2.162 101 V HA 0.208 4.328 4.120 -0.000 0.000 0.255 101 V C 0.851 177.041 176.094 0.159 0.000 1.304 101 V CA -0.292 62.110 62.300 0.170 0.000 1.198 101 V CB -0.915 30.962 31.823 0.091 0.000 1.333 101 V HN 0.559 nan 8.190 nan 0.000 0.493 102 L N 2.427 123.766 121.223 0.193 0.000 2.553 102 L HA 0.582 4.922 4.340 -0.000 0.000 0.185 102 L C 0.674 177.604 176.870 0.100 0.000 1.137 102 L CA -0.548 54.392 54.840 0.168 0.000 0.919 102 L CB 0.227 42.425 42.059 0.232 0.000 1.560 102 L HN 0.491 nan 8.230 nan 0.000 0.515 103 R N -0.641 119.890 120.500 0.052 0.000 3.170 103 R HA 0.472 4.812 4.340 -0.000 0.000 0.257 103 R C -1.098 175.190 176.300 -0.020 0.000 1.139 103 R CA 0.348 56.444 56.100 -0.008 0.000 1.158 103 R CB 0.998 31.254 30.300 -0.073 0.000 1.269 103 R HN 0.918 nan 8.270 nan 0.000 0.459 104 G N 2.447 111.234 108.800 -0.021 0.000 2.354 104 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.582 104 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.582 104 G C -1.474 173.413 174.900 -0.022 0.000 1.316 104 G CA -0.644 44.455 45.100 -0.002 0.000 0.995 104 G HN 0.565 nan 8.290 nan 0.000 0.573 105 K N 0.789 121.197 120.400 0.012 0.000 2.178 105 K HA -0.012 4.308 4.320 -0.000 0.000 0.256 105 K C 1.006 177.566 176.600 -0.066 0.000 1.258 105 K CA 0.938 57.225 56.287 0.001 0.000 1.273 105 K CB -0.326 32.206 32.500 0.052 0.000 0.834 105 K HN 0.497 nan 8.250 nan 0.000 0.447 106 E N 3.515 123.631 120.200 -0.138 0.000 3.603 106 E HA -0.111 4.239 4.350 -0.000 0.000 0.281 106 E C -0.708 175.745 176.600 -0.245 0.000 1.407 106 E CA 0.121 56.341 56.400 -0.298 0.000 1.463 106 E CB -0.156 29.436 29.700 -0.180 0.000 1.211 106 E HN 0.574 nan 8.360 nan 0.000 0.440 107 E N 0.177 120.264 120.200 -0.188 0.000 2.374 107 E HA 0.055 4.405 4.350 -0.000 0.000 0.260 107 E C -0.049 176.535 176.600 -0.027 0.000 1.101 107 E CA -0.532 55.828 56.400 -0.068 0.000 0.907 107 E CB 0.753 30.454 29.700 0.002 0.000 1.014 107 E HN 0.123 nan 8.360 nan 0.000 0.427 108 L N 2.649 123.903 121.223 0.051 0.000 2.934 108 L HA 0.140 4.480 4.340 -0.000 0.000 0.233 108 L C -0.452 176.427 176.870 0.015 0.000 1.358 108 L CA 0.588 55.499 54.840 0.118 0.000 1.233 108 L CB -1.304 40.797 42.059 0.071 0.000 1.594 108 L HN 0.391 nan 8.230 nan 0.000 0.439 109 K N -2.002 118.353 120.400 -0.076 0.000 2.495 109 K HA 0.869 5.189 4.320 -0.000 0.000 0.268 109 K C 0.313 176.622 176.600 -0.485 0.000 1.008 109 K CA -0.485 55.656 56.287 -0.243 0.000 0.882 109 K CB 1.111 33.466 32.500 -0.243 0.000 1.443 109 K HN 0.059 nan 8.250 nan 0.000 0.447 110 G N 1.480 110.051 108.800 -0.382 0.000 2.552 110 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.265 110 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.265 110 G C 0.232 175.052 174.900 -0.134 0.000 1.234 110 G CA 0.344 45.287 45.100 -0.262 0.000 0.944 110 G HN 0.722 nan 8.290 nan 0.000 0.568 111 N N -0.907 117.816 118.700 0.038 0.000 2.289 111 N HA -0.095 4.645 4.740 -0.000 0.000 0.184 111 N C 1.845 177.376 175.510 0.035 0.000 1.016 111 N CA 1.925 54.990 53.050 0.026 0.000 0.872 111 N CB -0.318 38.318 38.487 0.248 0.000 0.973 111 N HN 0.552 nan 8.380 nan 0.000 0.433 112 Y N 2.046 122.332 120.300 -0.024 0.000 2.114 112 Y HA -0.119 4.431 4.550 -0.000 0.000 0.284 112 Y C 2.448 178.301 175.900 -0.079 0.000 1.143 112 Y CA 1.157 59.251 58.100 -0.010 0.000 1.135 112 Y CB -0.660 37.800 38.460 -0.002 0.000 0.980 112 Y HN -0.020 nan 8.280 nan 0.000 0.499 113 L N -0.147 121.059 121.223 -0.027 0.000 2.064 113 L HA -0.318 4.022 4.340 -0.000 0.000 0.216 113 L C 2.199 178.938 176.870 -0.217 0.000 1.077 113 L CA 2.108 56.875 54.840 -0.122 0.000 0.766 113 L CB -0.627 41.349 42.059 -0.139 0.000 0.890 113 L HN 0.426 nan 8.230 nan 0.000 0.435 114 L N -0.669 120.368 121.223 -0.310 0.000 2.056 114 L HA -0.240 4.100 4.340 -0.000 0.000 0.207 114 L C 2.361 179.093 176.870 -0.229 0.000 1.078 114 L CA 1.261 55.838 54.840 -0.439 0.000 0.749 114 L CB -0.798 40.613 42.059 -1.081 0.000 0.901 114 L HN 0.304 nan 8.230 nan 0.000 0.433 115 D N 0.352 120.654 120.400 -0.163 0.000 2.133 115 D HA -0.192 4.448 4.640 -0.000 0.000 0.192 115 D C 2.164 178.381 176.300 -0.137 0.000 1.001 115 D CA 1.305 55.263 54.000 -0.071 0.000 0.844 115 D CB -0.029 40.637 40.800 -0.222 0.000 0.944 115 D HN 0.180 nan 8.370 nan 0.000 0.447 116 K N 0.554 120.803 120.400 -0.251 0.000 2.097 116 K HA -0.002 4.318 4.320 -0.000 0.000 0.205 116 K C 2.409 178.945 176.600 -0.106 0.000 1.050 116 K CA 0.206 56.380 56.287 -0.189 0.000 0.938 116 K CB -0.473 31.899 32.500 -0.214 0.000 0.718 116 K HN 0.306 nan 8.250 nan 0.000 0.442 117 I N 0.833 121.337 120.570 -0.110 0.000 2.110 117 I HA -0.234 3.936 4.170 -0.000 0.000 0.236 117 I C 1.937 178.036 176.117 -0.030 0.000 1.068 117 I CA 1.029 62.284 61.300 -0.075 0.000 1.333 117 I CB -0.255 37.684 38.000 -0.102 0.000 1.054 117 I HN 0.065 nan 8.210 nan 0.000 0.402 118 M N 0.726 120.333 119.600 0.011 0.000 2.706 118 M HA 0.031 4.511 4.480 -0.000 0.000 0.251 118 M C 1.108 177.431 176.300 0.038 0.000 1.070 118 M CA 0.609 55.952 55.300 0.071 0.000 1.073 118 M CB -1.928 30.802 32.600 0.216 0.000 1.449 118 M HN 0.448 nan 8.290 nan 0.000 0.531 119 G N 2.304 111.106 108.800 0.004 0.000 2.415 119 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.283 119 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.283 119 G C -0.374 174.529 174.900 0.005 0.000 1.014 119 G CA -0.203 44.894 45.100 -0.007 0.000 1.323 119 G HN 0.522 nan 8.290 nan 0.000 0.502 120 I N 0.354 120.925 120.570 0.001 0.000 2.411 120 I HA 0.255 4.425 4.170 -0.000 0.000 0.284 120 I C 0.630 176.749 176.117 0.004 0.000 1.012 120 I CA -0.823 60.487 61.300 0.016 0.000 1.119 120 I CB 1.763 39.791 38.000 0.047 0.000 1.261 120 I HN 0.354 nan 8.210 nan 0.000 0.448 121 E N 4.113 124.323 120.200 0.017 0.000 2.729 121 E HA -0.022 4.328 4.350 -0.000 0.000 0.246 121 E C -0.536 176.089 176.600 0.042 0.000 0.984 121 E CA 0.618 57.033 56.400 0.025 0.000 0.951 121 E CB 0.530 30.253 29.700 0.038 0.000 0.914 121 E HN 0.472 nan 8.360 nan 0.000 0.509 122 T N 5.032 119.605 114.554 0.032 0.000 2.859 122 T HA 0.462 4.812 4.350 -0.000 0.000 0.281 122 T C -0.270 174.489 174.700 0.098 0.000 1.005 122 T CA -0.577 61.567 62.100 0.073 0.000 1.025 122 T CB 0.783 69.663 68.868 0.021 0.000 0.977 122 T HN 0.395 nan 8.240 nan 0.000 0.458 123 R N 2.446 123.034 120.500 0.146 0.000 2.855 123 R HA 0.314 4.654 4.340 -0.000 0.000 0.261 123 R C -1.273 175.110 176.300 0.139 0.000 1.826 123 R CA -0.405 55.756 56.100 0.102 0.000 1.435 123 R CB 1.145 31.575 30.300 0.216 0.000 1.383 123 R HN 0.358 nan 8.270 nan 0.000 0.583 124 V N 3.973 123.921 119.914 0.057 0.000 2.415 124 V HA 0.172 4.291 4.120 -0.000 0.000 0.267 124 V C -0.161 175.883 176.094 -0.084 0.000 1.042 124 V CA 0.050 62.382 62.300 0.054 0.000 1.000 124 V CB -0.283 31.558 31.823 0.028 0.000 1.015 124 V HN 0.394 nan 8.190 nan 0.000 0.478 125 Y N 2.025 122.224 120.300 -0.169 0.000 2.568 125 Y HA 0.473 5.023 4.550 -0.000 0.000 0.327 125 Y C 0.509 176.286 175.900 -0.204 0.000 1.163 125 Y CA -1.325 56.609 58.100 -0.276 0.000 1.219 125 Y CB 1.099 39.166 38.460 -0.654 0.000 1.308 125 Y HN 0.542 nan 8.280 nan 0.000 0.503 126 D N 1.074 121.476 120.400 0.003 0.000 2.514 126 D HA 0.492 5.132 4.640 -0.000 0.000 0.267 126 D C -1.029 175.286 176.300 0.025 0.000 1.165 126 D CA -0.133 53.867 54.000 0.000 0.000 0.958 126 D CB -0.308 40.493 40.800 0.001 0.000 0.992 126 D HN 0.617 nan 8.370 nan 0.000 0.506 127 A N 2.719 125.543 122.820 0.008 0.000 2.311 127 A HA 0.594 4.914 4.320 -0.000 0.000 0.334 127 A C 0.249 177.843 177.584 0.016 0.000 1.139 127 A CA -0.861 51.222 52.037 0.076 0.000 0.830 127 A CB 0.891 20.009 19.000 0.196 0.000 1.234 127 A HN 0.373 nan 8.150 nan 0.000 0.483 128 K N 0.878 121.297 120.400 0.033 0.000 2.611 128 K HA -0.139 4.181 4.320 -0.000 0.000 0.280 128 K C -0.701 175.853 176.600 -0.076 0.000 0.964 128 K CA 0.768 57.051 56.287 -0.005 0.000 1.029 128 K CB -0.087 32.422 32.500 0.015 0.000 0.862 128 K HN 0.580 nan 8.250 nan 0.000 0.501 129 D N 0.879 121.220 120.400 -0.099 0.000 2.652 129 D HA -0.033 4.607 4.640 -0.000 0.000 0.247 129 D C 0.291 176.464 176.300 -0.212 0.000 1.232 129 D CA 0.372 54.231 54.000 -0.235 0.000 0.863 129 D CB -0.238 40.485 40.800 -0.129 0.000 1.023 129 D HN 0.584 nan 8.370 nan 0.000 0.474 130 S N -0.547 115.096 115.700 -0.095 0.000 2.582 130 S HA 0.056 4.526 4.470 -0.000 0.000 0.234 130 S C 0.685 175.398 174.600 0.188 0.000 0.961 130 S CA -0.618 57.626 58.200 0.074 0.000 0.953 130 S CB -0.743 62.491 63.200 0.056 0.000 0.800 130 S HN 0.247 nan 8.310 nan 0.000 0.471 131 F N 1.169 121.103 119.950 -0.028 0.000 3.099 131 F HA -0.211 4.316 4.527 -0.000 0.000 0.276 131 F C 0.956 176.751 175.800 -0.007 0.000 0.914 131 F CA 0.969 58.953 58.000 -0.028 0.000 0.948 131 F CB -2.240 36.717 39.000 -0.072 0.000 0.983 131 F HN 0.442 nan 8.300 nan 0.000 0.638 132 E N -0.008 120.262 120.200 0.118 0.000 2.296 132 E HA 0.055 4.405 4.350 -0.000 0.000 0.196 132 E C 1.233 177.892 176.600 0.099 0.000 1.143 132 E CA -0.318 56.128 56.400 0.077 0.000 1.145 132 E CB -0.019 29.704 29.700 0.038 0.000 1.215 132 E HN 0.260 nan 8.360 nan 0.000 0.447 133 L N 0.151 121.463 121.223 0.149 0.000 2.610 133 L HA -0.054 4.286 4.340 -0.000 0.000 0.232 133 L C 1.830 178.793 176.870 0.156 0.000 1.149 133 L CA 0.853 55.849 54.840 0.261 0.000 0.872 133 L CB -0.475 41.630 42.059 0.076 0.000 0.992 133 L HN 0.334 nan 8.230 nan 0.000 0.447 134 M N 0.330 119.972 119.600 0.070 0.000 2.106 134 M HA -0.256 4.224 4.480 -0.000 0.000 0.259 134 M C 2.285 178.556 176.300 -0.047 0.000 1.068 134 M CA 1.664 56.973 55.300 0.015 0.000 1.100 134 M CB -0.577 32.026 32.600 0.004 0.000 1.351 134 M HN 0.363 nan 8.290 nan 0.000 0.404 135 K N -0.855 119.468 120.400 -0.128 0.000 2.032 135 K HA -0.274 4.046 4.320 -0.000 0.000 0.218 135 K C 1.832 178.241 176.600 -0.318 0.000 1.054 135 K CA 2.457 58.565 56.287 -0.299 0.000 0.941 135 K CB -0.984 31.180 32.500 -0.558 0.000 0.720 135 K HN 0.376 nan 8.250 nan 0.000 0.449 136 Y N 0.701 120.876 120.300 -0.209 0.000 2.242 136 Y HA -0.040 4.510 4.550 -0.000 0.000 0.291 136 Y C 2.734 178.527 175.900 -0.178 0.000 1.137 136 Y CA 0.955 58.873 58.100 -0.303 0.000 1.181 136 Y CB -0.610 37.377 38.460 -0.787 0.000 0.989 136 Y HN 0.296 nan 8.280 nan 0.000 0.527 137 A N 0.336 123.171 122.820 0.025 0.000 1.940 137 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 137 A C 2.107 179.697 177.584 0.009 0.000 1.176 137 A CA 1.831 53.885 52.037 0.029 0.000 0.631 137 A CB -0.352 18.667 19.000 0.032 0.000 0.814 137 A HN 0.372 nan 8.150 nan 0.000 0.446 138 E N -0.049 120.138 120.200 -0.022 0.000 2.033 138 E HA -0.127 4.223 4.350 -0.000 0.000 0.189 138 E C 1.903 178.492 176.600 -0.019 0.000 0.979 138 E CA 1.026 57.407 56.400 -0.032 0.000 0.802 138 E CB -0.561 29.107 29.700 -0.054 0.000 0.763 138 E HN 0.753 nan 8.360 nan 0.000 0.449 139 E N 1.039 121.221 120.200 -0.030 0.000 2.055 139 E HA -0.228 4.122 4.350 -0.000 0.000 0.209 139 E C 2.296 178.916 176.600 0.032 0.000 1.036 139 E CA 1.647 58.044 56.400 -0.004 0.000 0.849 139 E CB -0.400 29.302 29.700 0.004 0.000 0.767 139 E HN 0.206 nan 8.360 nan 0.000 0.461 140 I N 1.070 121.676 120.570 0.060 0.000 2.113 140 I HA -0.341 3.829 4.170 -0.000 0.000 0.242 140 I C 2.590 178.737 176.117 0.051 0.000 1.064 140 I CA 1.315 62.662 61.300 0.078 0.000 1.320 140 I CB -0.562 37.499 38.000 0.101 0.000 1.028 140 I HN 0.123 nan 8.210 nan 0.000 0.406 141 A N -0.164 122.676 122.820 0.033 0.000 2.076 141 A HA -0.238 4.082 4.320 -0.000 0.000 0.220 141 A C 2.163 179.756 177.584 0.015 0.000 1.160 141 A CA 1.977 54.026 52.037 0.020 0.000 0.653 141 A CB -0.445 18.552 19.000 -0.004 0.000 0.801 141 A HN 0.437 nan 8.150 nan 0.000 0.455 142 E N 0.160 120.368 120.200 0.013 0.000 2.030 142 E HA -0.093 4.257 4.350 -0.000 0.000 0.189 142 E C 1.820 178.432 176.600 0.019 0.000 0.974 142 E CA 1.315 57.721 56.400 0.010 0.000 0.807 142 E CB -0.313 29.388 29.700 0.002 0.000 0.771 142 E HN 0.524 nan 8.360 nan 0.000 0.451 143 E N -0.184 120.034 120.200 0.028 0.000 2.515 143 E HA -0.090 4.260 4.350 -0.000 0.000 0.201 143 E C 1.377 177.998 176.600 0.035 0.000 1.071 143 E CA 0.292 56.712 56.400 0.033 0.000 0.880 143 E CB -0.223 29.503 29.700 0.044 0.000 0.828 143 E HN 0.256 nan 8.360 nan 0.000 0.540 144 L N -0.035 121.209 121.223 0.034 0.000 2.408 144 L HA 0.246 4.586 4.340 -0.000 0.000 0.215 144 L C 1.444 178.332 176.870 0.029 0.000 1.081 144 L CA 1.346 56.208 54.840 0.036 0.000 0.840 144 L CB -0.120 41.964 42.059 0.041 0.000 1.002 144 L HN -0.027 nan 8.230 nan 0.000 0.468 145 K N -0.281 120.134 120.400 0.024 0.000 2.217 145 K HA -0.015 4.305 4.320 -0.000 0.000 0.202 145 K C 1.071 177.682 176.600 0.019 0.000 1.051 145 K CA 0.553 56.852 56.287 0.020 0.000 0.952 145 K CB -0.072 32.437 32.500 0.014 0.000 0.736 145 K HN 0.185 nan 8.250 nan 0.000 0.453 146 R N 1.499 122.011 120.500 0.019 0.000 4.218 146 R HA -0.062 4.278 4.340 -0.000 0.000 0.208 146 R C -0.371 175.940 176.300 0.018 0.000 2.100 146 R CA 0.542 56.653 56.100 0.018 0.000 1.727 146 R CB -0.168 30.143 30.300 0.019 0.000 1.186 146 R HN 0.193 nan 8.270 nan 0.000 0.645 147 E N -1.762 118.449 120.200 0.018 0.000 2.694 147 E HA 0.114 4.464 4.350 -0.000 0.000 0.142 147 E C 0.502 177.112 176.600 0.018 0.000 0.861 147 E CA 0.368 56.779 56.400 0.018 0.000 1.387 147 E CB 1.045 30.757 29.700 0.020 0.000 0.989 147 E HN 0.252 nan 8.360 nan 0.000 0.462 148 G N 1.655 110.465 108.800 0.017 0.000 2.180 148 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.263 148 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.263 148 G C 0.190 175.103 174.900 0.021 0.000 0.989 148 G CA 0.555 45.665 45.100 0.017 0.000 0.692 148 G HN 0.149 nan 8.290 nan 0.000 0.526 149 R N 0.033 120.547 120.500 0.024 0.000 2.543 149 R HA 0.350 4.690 4.340 -0.000 0.000 0.277 149 R C 0.123 176.444 176.300 0.034 0.000 1.074 149 R CA 0.023 56.140 56.100 0.029 0.000 1.076 149 R CB 0.572 30.891 30.300 0.032 0.000 0.993 149 R HN 0.189 nan 8.270 nan 0.000 0.459 150 K N 4.052 124.477 120.400 0.042 0.000 2.290 150 K HA 0.197 4.516 4.320 -0.000 0.000 0.250 150 K C -2.181 174.464 176.600 0.075 0.000 1.092 150 K CA -1.513 54.806 56.287 0.054 0.000 1.006 150 K CB 1.174 33.709 32.500 0.058 0.000 1.549 150 K HN 0.313 nan 8.250 nan 0.000 0.436 151 P HA -0.060 nan 4.420 nan 0.000 0.273 151 P C -1.109 176.246 177.300 0.092 0.000 1.428 151 P CA -0.227 62.919 63.100 0.077 0.000 0.995 151 P CB 0.059 31.789 31.700 0.050 0.000 1.286 152 Y N 4.637 124.952 120.300 0.025 0.000 2.436 152 Y HA 0.205 4.755 4.550 -0.000 0.000 0.336 152 Y C -0.274 175.647 175.900 0.035 0.000 1.049 152 Y CA 0.075 58.191 58.100 0.027 0.000 1.294 152 Y CB 0.710 39.184 38.460 0.024 0.000 1.179 152 Y HN 0.115 nan 8.280 nan 0.000 0.520 153 V N 9.051 128.746 119.914 -0.365 0.000 2.334 153 V HA 0.270 4.390 4.120 -0.000 0.000 0.281 153 V C -0.089 175.892 176.094 -0.188 0.000 1.016 153 V CA -0.785 61.414 62.300 -0.169 0.000 0.832 153 V CB 0.939 32.694 31.823 -0.114 0.000 0.999 153 V HN 0.628 nan 8.190 nan 0.000 0.439 154 I N 8.088 128.700 120.570 0.069 0.000 2.365 154 I HA 0.330 4.500 4.170 -0.000 0.000 0.291 154 I C -2.047 174.134 176.117 0.106 0.000 1.004 154 I CA -1.802 59.592 61.300 0.156 0.000 1.311 154 I CB 1.583 39.769 38.000 0.309 0.000 1.401 154 I HN 0.408 nan 8.210 nan 0.000 0.491 155 P HA 0.099 nan 4.420 nan 0.000 0.271 155 P C -2.511 174.746 177.300 -0.072 0.000 1.244 155 P CA -0.951 62.145 63.100 -0.006 0.000 0.793 155 P CB -0.262 31.426 31.700 -0.019 0.000 0.984 156 P HA 0.006 nan 4.420 nan 0.000 0.261 156 P C 0.813 177.886 177.300 -0.378 0.000 1.183 156 P CA 1.494 64.440 63.100 -0.256 0.000 0.761 156 P CB -0.245 31.318 31.700 -0.229 0.000 0.785 157 G N 3.589 111.983 108.800 -0.677 0.000 2.269 157 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.277 157 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.277 157 G C 0.970 175.715 174.900 -0.259 0.000 1.008 157 G CA 0.652 45.410 45.100 -0.569 0.000 0.774 157 G HN 1.017 nan 8.290 nan 0.000 0.511 158 G N -1.161 107.518 108.800 -0.201 0.000 2.233 158 G HA2 0.062 4.022 3.960 -0.000 0.000 0.270 158 G HA3 0.062 4.022 3.960 -0.000 0.000 0.270 158 G C 1.095 176.019 174.900 0.039 0.000 1.011 158 G CA 1.280 46.462 45.100 0.138 0.000 0.762 158 G HN 2.248 nan 8.290 nan 0.000 0.511 159 A N 0.027 122.817 122.820 -0.051 0.000 2.190 159 A HA 0.521 4.841 4.320 -0.000 0.000 0.226 159 A C 1.501 179.064 177.584 -0.035 0.000 1.402 159 A CA 1.259 53.263 52.037 -0.056 0.000 1.288 159 A CB -0.691 18.247 19.000 -0.104 0.000 0.833 159 A HN 1.851 nan 8.150 nan 0.000 0.564 160 S N -1.521 114.178 115.700 -0.001 0.000 2.693 160 S HA 0.521 4.991 4.470 -0.000 0.000 0.276 160 S C -1.738 172.855 174.600 -0.012 0.000 1.192 160 S CA -1.199 57.001 58.200 0.000 0.000 0.994 160 S CB 1.025 64.244 63.200 0.032 0.000 1.012 160 S HN 0.077 nan 8.310 nan 0.000 0.550 161 P HA -0.132 nan 4.420 nan 0.000 0.214 161 P C 1.639 178.892 177.300 -0.078 0.000 1.163 161 P CA 0.817 63.888 63.100 -0.048 0.000 0.889 161 P CB -0.125 31.554 31.700 -0.035 0.000 0.790 162 I N -0.111 120.433 120.570 -0.042 0.000 2.068 162 I HA -0.264 3.906 4.170 -0.000 0.000 0.238 162 I C 2.229 178.285 176.117 -0.102 0.000 1.046 162 I CA 2.549 63.805 61.300 -0.073 0.000 1.306 162 I CB -1.359 36.684 38.000 0.071 0.000 1.023 162 I HN -0.055 nan 8.210 nan 0.000 0.399 163 G N -1.511 107.304 108.800 0.026 0.000 2.503 163 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.221 163 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.221 163 G C 1.662 176.581 174.900 0.031 0.000 1.131 163 G CA 1.428 46.575 45.100 0.078 0.000 0.756 163 G HN 0.449 nan 8.290 nan 0.000 0.572 164 T N 0.640 115.177 114.554 -0.027 0.000 2.969 164 T HA -0.008 4.342 4.350 -0.000 0.000 0.271 164 T C 2.147 176.798 174.700 -0.082 0.000 1.127 164 T CA 0.598 62.677 62.100 -0.035 0.000 1.102 164 T CB -0.219 68.608 68.868 -0.068 0.000 0.855 164 T HN 0.242 nan 8.240 nan 0.000 0.536 165 L N -0.314 120.774 121.223 -0.225 0.000 2.554 165 L HA 0.194 4.534 4.340 -0.000 0.000 0.226 165 L C 2.734 179.492 176.870 -0.187 0.000 1.137 165 L CA 0.456 55.052 54.840 -0.407 0.000 0.863 165 L CB -0.414 41.050 42.059 -0.993 0.000 0.985 165 L HN 0.260 nan 8.230 nan 0.000 0.451 166 G N -0.716 108.111 108.800 0.044 0.000 2.422 166 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 166 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 166 G C 1.185 176.001 174.900 -0.139 0.000 1.140 166 G CA 0.479 45.652 45.100 0.121 0.000 0.775 166 G HN 0.308 nan 8.290 nan 0.000 0.545 167 Y N -0.323 119.972 120.300 -0.009 0.000 2.478 167 Y HA 0.211 4.761 4.550 -0.000 0.000 0.261 167 Y C 2.548 178.425 175.900 -0.037 0.000 1.127 167 Y CA -0.205 57.880 58.100 -0.025 0.000 1.288 167 Y CB 0.574 39.011 38.460 -0.040 0.000 1.084 167 Y HN 0.033 nan 8.280 nan 0.000 0.530 168 V N -0.132 119.784 119.914 0.004 0.000 2.667 168 V HA -0.198 3.922 4.120 -0.000 0.000 0.252 168 V C 2.370 178.441 176.094 -0.039 0.000 1.065 168 V CA 1.669 63.945 62.300 -0.040 0.000 1.083 168 V CB -0.324 31.430 31.823 -0.114 0.000 0.692 168 V HN 0.282 nan 8.190 nan 0.000 0.468 169 R N 0.181 120.657 120.500 -0.040 0.000 2.100 169 R HA 0.005 4.345 4.340 -0.000 0.000 0.220 169 R C 2.334 178.603 176.300 -0.053 0.000 1.091 169 R CA 1.191 57.286 56.100 -0.008 0.000 0.986 169 R CB -0.269 30.064 30.300 0.055 0.000 0.888 169 R HN 0.460 nan 8.270 nan 0.000 0.444 170 A N 0.566 123.296 122.820 -0.150 0.000 1.877 170 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 170 A C 2.137 179.686 177.584 -0.058 0.000 1.186 170 A CA 1.612 53.534 52.037 -0.191 0.000 0.620 170 A CB -0.908 17.835 19.000 -0.428 0.000 0.822 170 A HN 0.278 nan 8.150 nan 0.000 0.443 171 V N 0.178 120.086 119.914 -0.010 0.000 2.594 171 V HA -0.097 4.023 4.120 -0.000 0.000 0.253 171 V C 2.190 178.299 176.094 0.026 0.000 1.069 171 V CA 2.461 64.774 62.300 0.022 0.000 1.082 171 V CB -0.789 31.047 31.823 0.021 0.000 0.680 171 V HN 0.525 nan 8.190 nan 0.000 0.469 172 G N -1.221 107.593 108.800 0.023 0.000 2.421 172 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 172 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 172 G C 1.469 176.411 174.900 0.069 0.000 1.143 172 G CA 0.750 45.890 45.100 0.066 0.000 0.784 172 G HN 0.590 nan 8.290 nan 0.000 0.541 173 E N 0.069 120.286 120.200 0.028 0.000 2.028 173 E HA -0.052 4.298 4.350 -0.000 0.000 0.190 173 E C 2.515 179.127 176.600 0.021 0.000 0.984 173 E CA 0.511 56.918 56.400 0.012 0.000 0.800 173 E CB -0.133 29.547 29.700 -0.035 0.000 0.758 173 E HN 0.462 nan 8.360 nan 0.000 0.448 174 I N 1.176 121.761 120.570 0.024 0.000 2.194 174 I HA -0.317 3.853 4.170 -0.000 0.000 0.246 174 I C 2.585 178.743 176.117 0.068 0.000 1.093 174 I CA 1.187 62.521 61.300 0.055 0.000 1.355 174 I CB -0.387 37.658 38.000 0.076 0.000 1.046 174 I HN 0.165 nan 8.210 nan 0.000 0.413 175 A N 0.129 122.993 122.820 0.073 0.000 1.908 175 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 175 A C 2.381 180.006 177.584 0.070 0.000 1.181 175 A CA 2.545 54.636 52.037 0.089 0.000 0.627 175 A CB -0.985 18.097 19.000 0.136 0.000 0.818 175 A HN 0.418 nan 8.150 nan 0.000 0.445 176 T N -0.212 114.376 114.554 0.057 0.000 2.978 176 T HA -0.062 4.288 4.350 -0.000 0.000 0.262 176 T C 1.967 176.670 174.700 0.004 0.000 1.063 176 T CA 1.355 63.468 62.100 0.023 0.000 1.140 176 T CB -0.103 68.775 68.868 0.018 0.000 0.886 176 T HN 0.849 nan 8.240 nan 0.000 0.470 177 Q N 0.516 120.322 119.800 0.010 0.000 2.392 177 Q HA 0.253 4.593 4.340 -0.000 0.000 0.203 177 Q C 0.923 176.919 176.000 -0.006 0.000 0.917 177 Q CA 0.106 55.910 55.803 0.003 0.000 0.939 177 Q CB 0.196 28.938 28.738 0.007 0.000 1.063 177 Q HN 0.178 nan 8.270 nan 0.000 0.516 178 S N 0.400 116.093 115.700 -0.013 0.000 2.565 178 S HA 0.092 4.562 4.470 -0.000 0.000 0.274 178 S C 0.597 175.125 174.600 -0.119 0.000 1.309 178 S CA -0.551 57.614 58.200 -0.059 0.000 1.043 178 S CB 1.041 64.211 63.200 -0.050 0.000 0.939 178 S HN 0.299 nan 8.310 nan 0.000 0.504 179 E N 2.369 122.466 120.200 -0.172 0.000 2.127 179 E HA 0.081 4.431 4.350 -0.000 0.000 0.191 179 E C 0.381 176.810 176.600 -0.285 0.000 0.964 179 E CA 0.552 56.847 56.400 -0.175 0.000 0.832 179 E CB -0.353 29.262 29.700 -0.140 0.000 0.790 179 E HN 0.491 nan 8.360 nan 0.000 0.465 180 V N 4.969 124.584 119.914 -0.498 0.000 2.555 180 V HA 0.026 4.146 4.120 -0.000 0.000 0.286 180 V C 0.427 175.977 176.094 -0.906 0.000 1.044 180 V CA -0.467 61.351 62.300 -0.803 0.000 1.026 180 V CB 0.494 31.476 31.823 -1.403 0.000 0.981 180 V HN 0.107 nan 8.190 nan 0.000 0.480 181 K N 5.492 125.546 120.400 -0.578 0.000 2.263 181 K HA 0.421 4.741 4.320 -0.000 0.000 0.282 181 K C -0.962 175.449 176.600 -0.314 0.000 1.089 181 K CA -0.134 55.947 56.287 -0.344 0.000 0.907 181 K CB 0.301 32.702 32.500 -0.165 0.000 1.148 181 K HN 0.417 nan 8.250 nan 0.000 0.470 182 F N 1.442 121.388 119.950 -0.006 0.000 2.385 182 F HA 0.159 4.686 4.527 -0.000 0.000 0.336 182 F C 1.351 177.169 175.800 0.030 0.000 1.100 182 F CA -0.613 57.400 58.000 0.022 0.000 1.116 182 F CB 1.295 40.308 39.000 0.022 0.000 1.166 182 F HN 0.483 nan 8.300 nan 0.000 0.511 183 D N 0.273 120.844 120.400 0.285 0.000 2.277 183 D HA -0.003 4.637 4.640 -0.000 0.000 0.209 183 D C 0.350 176.725 176.300 0.125 0.000 0.970 183 D CA 0.865 54.959 54.000 0.158 0.000 0.874 183 D CB 0.489 41.365 40.800 0.126 0.000 0.982 183 D HN 0.420 nan 8.370 nan 0.000 0.504 184 S N -0.246 115.527 115.700 0.121 0.000 2.547 184 S HA 0.580 5.050 4.470 -0.000 0.000 0.270 184 S C -1.243 173.338 174.600 -0.032 0.000 1.150 184 S CA -0.927 57.303 58.200 0.050 0.000 0.850 184 S CB 1.661 64.881 63.200 0.035 0.000 1.118 184 S HN 0.012 nan 8.310 nan 0.000 0.461 185 I N 2.201 122.746 120.570 -0.041 0.000 2.447 185 I HA 0.482 4.652 4.170 -0.000 0.000 0.287 185 I C -1.022 175.064 176.117 -0.051 0.000 1.023 185 I CA -1.036 60.204 61.300 -0.100 0.000 1.083 185 I CB 2.067 40.017 38.000 -0.083 0.000 1.245 185 I HN 0.491 nan 8.210 nan 0.000 0.434 186 V N 6.933 126.822 119.914 -0.043 0.000 2.483 186 V HA 0.571 4.691 4.120 -0.000 0.000 0.295 186 V C -0.198 175.867 176.094 -0.049 0.000 1.035 186 V CA -0.640 61.664 62.300 0.007 0.000 0.896 186 V CB 2.425 34.288 31.823 0.066 0.000 0.986 186 V HN 0.500 nan 8.190 nan 0.000 0.447 187 V N 3.218 123.104 119.914 -0.047 0.000 3.114 187 V HA 0.875 4.995 4.120 -0.000 0.000 0.308 187 V C 0.046 176.135 176.094 -0.009 0.000 1.168 187 V CA -0.435 61.787 62.300 -0.129 0.000 1.015 187 V CB 2.432 34.131 31.823 -0.206 0.000 1.050 187 V HN 1.123 nan 8.190 nan 0.000 0.433 188 A N 3.423 126.256 122.820 0.021 0.000 2.407 188 A HA 0.808 5.128 4.320 -0.000 0.000 0.248 188 A C 0.149 177.758 177.584 0.042 0.000 1.082 188 A CA 0.348 52.456 52.037 0.117 0.000 0.785 188 A CB 0.622 19.756 19.000 0.223 0.000 1.020 188 A HN 1.927 nan 8.150 nan 0.000 0.489 189 A N 1.743 124.604 122.820 0.069 0.000 2.363 189 A HA 0.628 4.948 4.320 -0.000 0.000 0.296 189 A C 0.670 178.270 177.584 0.026 0.000 1.237 189 A CA 0.116 52.150 52.037 -0.005 0.000 0.773 189 A CB 0.696 19.654 19.000 -0.069 0.000 1.153 189 A HN 1.448 nan 8.150 nan 0.000 0.473 190 G N 0.579 109.390 108.800 0.018 0.000 2.850 190 G HA2 0.228 4.188 3.960 -0.000 0.000 0.207 190 G HA3 0.228 4.188 3.960 -0.000 0.000 0.207 190 G C 1.125 175.945 174.900 -0.133 0.000 1.174 190 G CA 0.999 46.115 45.100 0.027 0.000 0.844 190 G HN 1.311 nan 8.290 nan 0.000 0.635 191 S N -0.168 115.427 115.700 -0.174 0.000 2.575 191 S HA 0.417 4.887 4.470 -0.000 0.000 0.237 191 S C 1.608 176.112 174.600 -0.160 0.000 0.975 191 S CA 0.935 59.009 58.200 -0.210 0.000 0.960 191 S CB 0.229 63.272 63.200 -0.262 0.000 0.822 191 S HN 1.661 nan 8.310 nan 0.000 0.472 192 G N 0.690 109.405 108.800 -0.143 0.000 2.180 192 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.263 192 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.263 192 G C 0.981 175.806 174.900 -0.126 0.000 0.989 192 G CA 0.381 45.404 45.100 -0.129 0.000 0.692 192 G HN 0.994 nan 8.290 nan 0.000 0.526 193 G N 0.167 108.885 108.800 -0.138 0.000 2.844 193 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.211 193 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.211 193 G C 1.718 176.527 174.900 -0.152 0.000 1.368 193 G CA 2.441 47.468 45.100 -0.122 0.000 0.815 193 G HN 0.790 nan 8.290 nan 0.000 0.649 194 T N 1.248 115.637 114.554 -0.275 0.000 2.685 194 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 194 T C 2.243 176.760 174.700 -0.304 0.000 1.034 194 T CA 1.204 62.990 62.100 -0.522 0.000 1.149 194 T CB -0.293 68.074 68.868 -0.835 0.000 0.860 194 T HN 0.148 nan 8.240 nan 0.000 0.449 195 L N 0.438 121.539 121.223 -0.205 0.000 2.046 195 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 195 L C 2.865 179.684 176.870 -0.085 0.000 1.077 195 L CA 1.740 56.504 54.840 -0.127 0.000 0.747 195 L CB -0.808 41.187 42.059 -0.107 0.000 0.896 195 L HN 0.329 nan 8.230 nan 0.000 0.432 196 A N -0.155 122.615 122.820 -0.083 0.000 1.865 196 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 196 A C 2.293 179.852 177.584 -0.042 0.000 1.191 196 A CA 1.819 53.820 52.037 -0.061 0.000 0.623 196 A CB -1.342 17.620 19.000 -0.063 0.000 0.826 196 A HN 0.511 nan 8.150 nan 0.000 0.444 197 G N -0.632 108.156 108.800 -0.021 0.000 2.402 197 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.216 197 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.216 197 G C 1.565 176.489 174.900 0.041 0.000 1.162 197 G CA 0.847 45.959 45.100 0.020 0.000 0.777 197 G HN 0.409 nan 8.290 nan 0.000 0.539 198 L N 0.923 122.178 121.223 0.053 0.000 2.042 198 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 198 L C 2.983 179.861 176.870 0.013 0.000 1.076 198 L CA 1.920 56.791 54.840 0.051 0.000 0.749 198 L CB -0.315 41.750 42.059 0.010 0.000 0.893 198 L HN 0.251 nan 8.230 nan 0.000 0.432 199 S N 0.002 115.696 115.700 -0.009 0.000 2.368 199 S HA -0.190 4.280 4.470 -0.000 0.000 0.224 199 S C 1.859 176.448 174.600 -0.019 0.000 1.029 199 S CA 1.045 59.237 58.200 -0.013 0.000 0.988 199 S CB -0.326 62.861 63.200 -0.022 0.000 0.838 199 S HN 0.369 nan 8.310 nan 0.000 0.462 200 L N 1.168 122.374 121.223 -0.028 0.000 1.971 200 L HA -0.157 4.183 4.340 -0.000 0.000 0.215 200 L C 2.655 179.499 176.870 -0.043 0.000 1.072 200 L CA 1.665 56.480 54.840 -0.042 0.000 0.758 200 L CB -1.012 41.010 42.059 -0.061 0.000 0.889 200 L HN 0.476 nan 8.230 nan 0.000 0.433 201 G N -0.719 108.059 108.800 -0.037 0.000 2.422 201 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.218 201 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.218 201 G C 1.554 176.428 174.900 -0.043 0.000 1.146 201 G CA 0.613 45.687 45.100 -0.043 0.000 0.769 201 G HN 0.317 nan 8.290 nan 0.000 0.547 202 L N 0.485 121.695 121.223 -0.020 0.000 2.109 202 L HA -0.030 4.310 4.340 -0.000 0.000 0.207 202 L C 3.085 179.941 176.870 -0.023 0.000 1.086 202 L CA 1.092 55.924 54.840 -0.013 0.000 0.760 202 L CB -0.325 41.739 42.059 0.008 0.000 0.910 202 L HN 0.345 nan 8.230 nan 0.000 0.437 203 S N 0.296 115.981 115.700 -0.025 0.000 2.368 203 S HA -0.150 4.320 4.470 -0.000 0.000 0.225 203 S C 1.976 176.555 174.600 -0.036 0.000 1.030 203 S CA 1.109 59.294 58.200 -0.025 0.000 0.999 203 S CB -0.146 63.039 63.200 -0.025 0.000 0.844 203 S HN 0.273 nan 8.310 nan 0.000 0.459 204 I N 1.335 121.873 120.570 -0.053 0.000 2.113 204 I HA -0.189 3.981 4.170 -0.000 0.000 0.238 204 I C 2.156 178.212 176.117 -0.102 0.000 1.070 204 I CA 1.283 62.541 61.300 -0.070 0.000 1.332 204 I CB -0.444 37.506 38.000 -0.083 0.000 1.044 204 I HN 0.307 nan 8.210 nan 0.000 0.402 205 L N 0.249 121.388 121.223 -0.140 0.000 2.261 205 L HA -0.202 4.138 4.340 -0.000 0.000 0.216 205 L C 1.209 178.034 176.870 -0.075 0.000 1.114 205 L CA 0.660 55.389 54.840 -0.184 0.000 0.777 205 L CB -0.743 41.218 42.059 -0.164 0.000 0.910 205 L HN 0.497 nan 8.230 nan 0.000 0.440 206 N N 0.519 119.192 118.700 -0.044 0.000 2.725 206 N HA -0.173 4.567 4.740 -0.000 0.000 0.249 206 N C 0.057 175.566 175.510 -0.001 0.000 1.103 206 N CA 0.579 53.620 53.050 -0.015 0.000 0.707 206 N CB -0.356 38.126 38.487 -0.009 0.000 1.043 206 N HN 0.408 nan 8.380 nan 0.000 0.553 207 E N 0.308 120.509 120.200 0.001 0.000 2.391 207 E HA 0.016 4.366 4.350 -0.000 0.000 0.255 207 E C 0.341 176.955 176.600 0.023 0.000 1.187 207 E CA -0.133 56.278 56.400 0.018 0.000 0.941 207 E CB 0.288 30.004 29.700 0.028 0.000 1.010 207 E HN 0.204 nan 8.360 nan 0.000 0.458 208 D N 0.396 120.814 120.400 0.030 0.000 2.538 208 D HA 0.152 4.792 4.640 -0.000 0.000 0.234 208 D C -0.075 176.252 176.300 0.045 0.000 1.191 208 D CA -0.091 53.929 54.000 0.032 0.000 0.828 208 D CB -0.430 40.387 40.800 0.029 0.000 0.981 208 D HN 0.236 nan 8.370 nan 0.000 0.490 209 I N 0.312 120.914 120.570 0.053 0.000 2.764 209 I HA 0.247 4.417 4.170 -0.000 0.000 0.294 209 I C 0.888 177.039 176.117 0.056 0.000 1.045 209 I CA -0.516 60.826 61.300 0.071 0.000 1.340 209 I CB 0.893 38.946 38.000 0.089 0.000 1.436 209 I HN -0.263 nan 8.210 nan 0.000 0.567 210 R N 4.312 124.848 120.500 0.061 0.000 2.310 210 R HA 0.374 4.714 4.340 -0.000 0.000 0.324 210 R C -2.556 173.770 176.300 0.044 0.000 0.955 210 R CA -1.725 54.407 56.100 0.052 0.000 0.830 210 R CB 1.353 31.691 30.300 0.063 0.000 1.154 210 R HN 0.236 nan 8.270 nan 0.000 0.458 211 P HA 0.125 nan 4.420 nan 0.000 0.282 211 P C -0.911 176.414 177.300 0.042 0.000 1.274 211 P CA -0.260 62.853 63.100 0.023 0.000 0.770 211 P CB 1.059 32.764 31.700 0.008 0.000 0.867 212 V N 4.171 124.115 119.914 0.049 0.000 2.447 212 V HA 0.623 4.743 4.120 -0.000 0.000 0.292 212 V C 0.574 176.725 176.094 0.095 0.000 1.021 212 V CA -0.539 61.827 62.300 0.110 0.000 0.850 212 V CB 1.781 33.688 31.823 0.142 0.000 1.005 212 V HN 0.645 nan 8.190 nan 0.000 0.426 213 G N 4.770 113.629 108.800 0.098 0.000 2.400 213 G HA2 0.695 4.655 3.960 -0.000 0.000 0.333 213 G HA3 0.695 4.655 3.960 -0.000 0.000 0.333 213 G C -0.780 174.205 174.900 0.141 0.000 1.143 213 G CA -0.553 44.586 45.100 0.065 0.000 0.914 213 G HN 0.458 nan 8.290 nan 0.000 0.480 214 I N 2.114 122.758 120.570 0.123 0.000 2.330 214 I HA 0.298 4.468 4.170 -0.000 0.000 0.286 214 I C 0.871 177.060 176.117 0.119 0.000 1.025 214 I CA -1.158 60.252 61.300 0.182 0.000 1.197 214 I CB 0.725 38.821 38.000 0.160 0.000 1.358 214 I HN 0.529 nan 8.210 nan 0.000 0.467 215 A N 6.189 129.043 122.820 0.056 0.000 2.491 215 A HA 0.298 4.618 4.320 -0.000 0.000 0.261 215 A C 0.988 178.619 177.584 0.078 0.000 1.101 215 A CA -0.186 51.818 52.037 -0.055 0.000 0.772 215 A CB 0.179 18.979 19.000 -0.334 0.000 1.043 215 A HN 0.718 nan 8.150 nan 0.000 0.501 216 V N 1.357 121.342 119.914 0.118 0.000 3.331 216 V HA 0.615 4.735 4.120 -0.000 0.000 0.332 216 V C 0.663 176.879 176.094 0.203 0.000 1.341 216 V CA 0.782 63.181 62.300 0.167 0.000 1.218 216 V CB -1.064 30.880 31.823 0.202 0.000 1.152 216 V HN 1.238 nan 8.190 nan 0.000 0.445 217 G N 0.123 109.020 108.800 0.163 0.000 3.078 217 G HA2 0.247 4.207 3.960 -0.000 0.000 0.131 217 G HA3 0.247 4.207 3.960 -0.000 0.000 0.131 217 G C 0.233 175.219 174.900 0.144 0.000 1.219 217 G CA -0.032 45.188 45.100 0.200 0.000 1.319 217 G HN 0.305 nan 8.290 nan 0.000 0.653 218 R N -1.050 119.520 120.500 0.118 0.000 1.140 218 R HA 0.202 4.542 4.340 -0.000 0.000 0.072 218 R C 0.875 177.303 176.300 0.214 0.000 0.436 218 R CA 2.203 58.377 56.100 0.123 0.000 2.045 218 R CB -0.463 29.881 30.300 0.073 0.000 0.463 218 R HN 0.734 nan 8.270 nan 0.000 0.781 219 F N -4.900 115.058 119.950 0.014 0.000 2.188 219 F HA 0.017 4.544 4.527 -0.000 0.000 0.318 219 F C 0.321 176.116 175.800 -0.009 0.000 0.621 219 F CA 0.410 58.408 58.000 -0.002 0.000 0.912 219 F CB -1.093 37.904 39.000 -0.006 0.000 4.132 219 F HN 0.859 nan 8.300 nan 0.000 0.137 220 G N 1.023 110.038 108.800 0.358 0.000 2.749 220 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.242 220 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.242 220 G C 0.076 175.058 174.900 0.137 0.000 1.364 220 G CA 0.884 46.056 45.100 0.120 0.000 0.888 220 G HN 1.154 nan 8.290 nan 0.000 0.566 221 E N -0.646 119.590 120.200 0.061 0.000 2.012 221 E HA -0.064 4.286 4.350 -0.000 0.000 0.197 221 E C 2.623 179.255 176.600 0.054 0.000 1.007 221 E CA 2.653 59.080 56.400 0.046 0.000 0.816 221 E CB -0.631 29.081 29.700 0.020 0.000 0.762 221 E HN 1.630 nan 8.360 nan 0.000 0.451 222 V N 1.299 121.241 119.914 0.045 0.000 2.289 222 V HA -0.462 3.658 4.120 -0.000 0.000 0.243 222 V C 2.290 178.401 176.094 0.028 0.000 1.004 222 V CA 3.812 66.132 62.300 0.033 0.000 1.049 222 V CB -0.911 30.934 31.823 0.037 0.000 0.692 222 V HN 0.701 nan 8.190 nan 0.000 0.500 223 M N -0.684 118.935 119.600 0.032 0.000 2.151 223 M HA -0.271 4.209 4.480 -0.000 0.000 0.256 223 M C 2.275 178.570 176.300 -0.008 0.000 1.072 223 M CA 3.423 58.717 55.300 -0.010 0.000 1.090 223 M CB -0.996 31.581 32.600 -0.038 0.000 1.294 223 M HN 0.739 nan 8.290 nan 0.000 0.415 224 T N -0.367 114.226 114.554 0.065 0.000 2.759 224 T HA -0.153 4.197 4.350 -0.000 0.000 0.269 224 T C 1.906 176.626 174.700 0.032 0.000 1.042 224 T CA 2.035 64.182 62.100 0.078 0.000 1.140 224 T CB -0.242 68.751 68.868 0.208 0.000 0.864 224 T HN 0.637 nan 8.240 nan 0.000 0.455 225 S N -0.199 115.517 115.700 0.028 0.000 2.377 225 S HA 0.042 4.512 4.470 -0.000 0.000 0.223 225 S C 2.054 176.651 174.600 -0.006 0.000 1.030 225 S CA 1.158 59.363 58.200 0.009 0.000 0.970 225 S CB -0.282 62.924 63.200 0.010 0.000 0.830 225 S HN 0.516 nan 8.310 nan 0.000 0.473 226 K N 0.473 120.867 120.400 -0.011 0.000 2.280 226 K HA -0.087 4.233 4.320 -0.000 0.000 0.202 226 K C 1.905 178.485 176.600 -0.034 0.000 1.047 226 K CA 1.073 57.346 56.287 -0.023 0.000 0.942 226 K CB -0.194 32.289 32.500 -0.028 0.000 0.739 226 K HN 0.391 nan 8.250 nan 0.000 0.457 227 L N 0.747 121.948 121.223 -0.037 0.000 2.341 227 L HA -0.016 4.324 4.340 -0.000 0.000 0.214 227 L C 1.294 178.142 176.870 -0.037 0.000 1.115 227 L CA 1.442 56.254 54.840 -0.047 0.000 0.820 227 L CB 0.008 42.031 42.059 -0.061 0.000 0.944 227 L HN 0.075 nan 8.230 nan 0.000 0.452 228 D N -0.543 119.841 120.400 -0.026 0.000 2.137 228 D HA -0.169 4.471 4.640 -0.000 0.000 0.202 228 D C 1.675 177.961 176.300 -0.023 0.000 0.970 228 D CA 1.221 55.208 54.000 -0.022 0.000 0.837 228 D CB -0.018 40.773 40.800 -0.013 0.000 0.981 228 D HN 0.540 nan 8.370 nan 0.000 0.475 229 N N 0.648 119.334 118.700 -0.022 0.000 2.142 229 N HA -0.083 4.657 4.740 -0.000 0.000 0.186 229 N C 2.174 177.668 175.510 -0.027 0.000 1.023 229 N CA 0.147 53.184 53.050 -0.022 0.000 0.852 229 N CB 0.086 38.561 38.487 -0.020 0.000 0.998 229 N HN 0.034 nan 8.380 nan 0.000 0.424 230 L N 1.739 122.942 121.223 -0.033 0.000 1.997 230 L HA -0.202 4.138 4.340 -0.000 0.000 0.216 230 L C 2.207 179.051 176.870 -0.043 0.000 1.074 230 L CA 1.600 56.417 54.840 -0.040 0.000 0.763 230 L CB -0.407 41.623 42.059 -0.049 0.000 0.890 230 L HN 0.361 nan 8.230 nan 0.000 0.434 231 I N -3.545 117.000 120.570 -0.042 0.000 3.251 231 I HA -0.155 4.015 4.170 -0.000 0.000 0.277 231 I C 2.300 178.393 176.117 -0.039 0.000 1.268 231 I CA 0.863 62.136 61.300 -0.045 0.000 1.449 231 I CB -0.469 37.505 38.000 -0.043 0.000 1.083 231 I HN 0.250 nan 8.210 nan 0.000 0.464 232 K N 1.760 122.141 120.400 -0.031 0.000 2.186 232 K HA -0.070 4.250 4.320 -0.000 0.000 0.202 232 K C 1.684 178.269 176.600 -0.025 0.000 1.052 232 K CA 0.953 57.225 56.287 -0.025 0.000 0.965 232 K CB 0.171 32.659 32.500 -0.019 0.000 0.746 232 K HN 0.470 nan 8.250 nan 0.000 0.457 233 E N 0.390 120.573 120.200 -0.027 0.000 2.008 233 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 233 E C 2.034 178.612 176.600 -0.036 0.000 0.986 233 E CA 0.936 57.322 56.400 -0.024 0.000 0.807 233 E CB -0.164 29.522 29.700 -0.023 0.000 0.766 233 E HN 0.344 nan 8.360 nan 0.000 0.450 234 A N 1.676 124.464 122.820 -0.053 0.000 1.927 234 A HA -0.279 4.041 4.320 -0.000 0.000 0.220 234 A C 2.384 179.916 177.584 -0.086 0.000 1.185 234 A CA 2.220 54.206 52.037 -0.085 0.000 0.639 234 A CB -0.853 18.092 19.000 -0.092 0.000 0.820 234 A HN 0.324 nan 8.150 nan 0.000 0.451 235 A N -0.748 122.035 122.820 -0.061 0.000 1.898 235 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 235 A C 1.965 179.529 177.584 -0.035 0.000 1.181 235 A CA 1.561 53.567 52.037 -0.051 0.000 0.620 235 A CB -0.470 18.508 19.000 -0.037 0.000 0.819 235 A HN 0.644 nan 8.150 nan 0.000 0.442 236 E N -0.450 119.737 120.200 -0.022 0.000 2.106 236 E HA -0.097 4.253 4.350 -0.000 0.000 0.192 236 E C 1.962 178.568 176.600 0.010 0.000 0.984 236 E CA 0.663 57.060 56.400 -0.004 0.000 0.806 236 E CB -0.229 29.471 29.700 -0.001 0.000 0.750 236 E HN 0.614 nan 8.360 nan 0.000 0.458 237 L N 0.892 122.114 121.223 -0.001 0.000 2.079 237 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 237 L C 1.912 178.820 176.870 0.062 0.000 1.081 237 L CA 1.062 55.923 54.840 0.035 0.000 0.752 237 L CB 0.036 42.081 42.059 -0.022 0.000 0.896 237 L HN 0.192 nan 8.230 nan 0.000 0.433 238 L N -0.662 120.545 121.223 -0.027 0.000 2.607 238 L HA 0.203 4.543 4.340 -0.000 0.000 0.228 238 L C 0.977 177.862 176.870 0.025 0.000 1.123 238 L CA 0.405 55.230 54.840 -0.024 0.000 0.890 238 L CB -0.479 41.509 42.059 -0.118 0.000 1.103 238 L HN 0.426 nan 8.230 nan 0.000 0.468 239 G N 1.660 110.475 108.800 0.026 0.000 2.392 239 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.290 239 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.290 239 G C -0.565 174.340 174.900 0.010 0.000 1.032 239 G CA 0.502 45.616 45.100 0.023 0.000 1.269 239 G HN 0.201 nan 8.290 nan 0.000 0.511 240 V N 0.495 120.407 119.914 -0.003 0.000 3.077 240 V HA 0.751 4.871 4.120 -0.000 0.000 0.299 240 V C -0.255 175.833 176.094 -0.011 0.000 1.276 240 V CA -0.853 61.443 62.300 -0.007 0.000 0.993 240 V CB 2.045 33.858 31.823 -0.016 0.000 1.076 240 V HN 0.866 nan 8.190 nan 0.000 0.434 241 K N 3.976 124.371 120.400 -0.008 0.000 2.349 241 K HA 0.487 4.807 4.320 -0.000 0.000 0.288 241 K C -0.800 175.793 176.600 -0.013 0.000 1.058 241 K CA 0.167 56.449 56.287 -0.009 0.000 0.953 241 K CB 1.306 33.803 32.500 -0.005 0.000 0.997 241 K HN 0.744 nan 8.250 nan 0.000 0.477 242 V N 5.306 125.211 119.914 -0.015 0.000 2.408 242 V HA 0.180 4.300 4.120 -0.000 0.000 0.267 242 V C -0.589 175.497 176.094 -0.013 0.000 1.047 242 V CA -0.565 61.725 62.300 -0.017 0.000 0.937 242 V CB 0.561 32.372 31.823 -0.020 0.000 0.999 242 V HN 0.848 nan 8.190 nan 0.000 0.472 243 E N 5.523 125.716 120.200 -0.012 0.000 2.383 243 E HA 0.085 4.435 4.350 -0.000 0.000 0.257 243 E C 0.333 176.929 176.600 -0.006 0.000 1.079 243 E CA 0.125 56.521 56.400 -0.007 0.000 0.934 243 E CB 0.461 30.157 29.700 -0.006 0.000 0.978 243 E HN 0.610 nan 8.360 nan 0.000 0.462 244 V N 4.574 124.485 119.914 -0.005 0.000 3.023 244 V HA -0.294 3.826 4.120 -0.000 0.000 0.274 244 V C 1.710 177.801 176.094 -0.005 0.000 1.534 244 V CA 1.135 63.432 62.300 -0.005 0.000 1.504 244 V CB -0.665 31.156 31.823 -0.003 0.000 0.849 244 V HN 0.823 nan 8.190 nan 0.000 0.493 245 R N 6.824 127.318 120.500 -0.009 0.000 2.718 245 R HA -0.081 4.259 4.340 -0.000 0.000 0.292 245 R C -2.116 174.179 176.300 -0.008 0.000 0.959 245 R CA 0.022 56.115 56.100 -0.011 0.000 1.117 245 R CB -0.653 29.639 30.300 -0.014 0.000 1.001 245 R HN 0.650 nan 8.270 nan 0.000 0.451 246 P HA 0.260 nan 4.420 nan 0.000 0.285 246 P C -1.158 176.130 177.300 -0.020 0.000 1.285 246 P CA -0.654 62.441 63.100 -0.007 0.000 0.854 246 P CB 1.135 32.828 31.700 -0.012 0.000 1.180 247 E N -0.321 119.875 120.200 -0.006 0.000 2.318 247 E HA 0.522 4.872 4.350 -0.000 0.000 0.265 247 E C -0.716 175.817 176.600 -0.112 0.000 1.069 247 E CA -0.550 55.804 56.400 -0.075 0.000 0.893 247 E CB 0.645 30.385 29.700 0.067 0.000 1.076 247 E HN 0.219 nan 8.360 nan 0.000 0.414 248 L N 2.134 123.156 121.223 -0.335 0.000 2.549 248 L HA 0.397 4.737 4.340 -0.000 0.000 0.259 248 L C -2.116 174.585 176.870 -0.283 0.000 0.934 248 L CA -0.376 54.364 54.840 -0.166 0.000 0.865 248 L CB 1.289 43.285 42.059 -0.105 0.000 1.352 248 L HN 0.473 nan 8.230 nan 0.000 0.410 249 Y N 1.893 122.344 120.300 0.252 0.000 2.492 249 Y HA 0.428 4.978 4.550 -0.000 0.000 0.346 249 Y C -0.489 175.632 175.900 0.368 0.000 0.997 249 Y CA -1.034 57.279 58.100 0.354 0.000 1.025 249 Y CB 1.712 40.387 38.460 0.358 0.000 1.263 249 Y HN 0.494 nan 8.280 nan 0.000 0.454 250 D N 1.923 122.617 120.400 0.489 0.000 2.336 250 D HA 0.095 4.735 4.640 -0.000 0.000 0.249 250 D C -1.051 175.187 176.300 -0.104 0.000 1.213 250 D CA 0.367 54.535 54.000 0.280 0.000 0.870 250 D CB 0.326 41.296 40.800 0.284 0.000 1.076 250 D HN 0.621 nan 8.370 nan 0.000 0.483 251 Y N 1.302 121.605 120.300 0.004 0.000 2.666 251 Y HA 0.044 4.594 4.550 -0.000 0.000 0.264 251 Y C 1.714 177.380 175.900 -0.390 0.000 1.054 251 Y CA -0.302 57.672 58.100 -0.210 0.000 1.121 251 Y CB 0.564 38.988 38.460 -0.060 0.000 1.190 251 Y HN 0.350 nan 8.280 nan 0.000 0.587 252 S N -1.425 114.176 115.700 -0.165 0.000 2.478 252 S HA -0.001 4.469 4.470 -0.000 0.000 0.222 252 S C 0.606 175.239 174.600 0.054 0.000 1.008 252 S CA 0.144 58.331 58.200 -0.022 0.000 0.928 252 S CB -0.496 62.753 63.200 0.081 0.000 0.781 252 S HN 0.433 nan 8.310 nan 0.000 0.518 253 F N 1.060 121.019 119.950 0.014 0.000 2.937 253 F HA -0.107 4.420 4.527 -0.000 0.000 0.290 253 F C 1.434 177.222 175.800 -0.020 0.000 0.802 253 F CA 0.409 58.392 58.000 -0.029 0.000 1.336 253 F CB -1.620 37.335 39.000 -0.075 0.000 1.438 253 F HN 0.571 nan 8.300 nan 0.000 0.469 254 G N -0.558 108.304 108.800 0.103 0.000 2.659 254 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.202 254 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.202 254 G C 0.040 174.993 174.900 0.088 0.000 1.186 254 G CA 0.526 45.675 45.100 0.082 0.000 0.783 254 G HN 0.936 nan 8.290 nan 0.000 0.521 255 E N -1.496 118.767 120.200 0.105 0.000 2.394 255 E HA 0.610 4.960 4.350 -0.000 0.000 0.266 255 E C -0.963 175.737 176.600 0.167 0.000 1.065 255 E CA -1.176 55.303 56.400 0.133 0.000 0.885 255 E CB 0.926 30.693 29.700 0.113 0.000 1.659 255 E HN 0.559 nan 8.360 nan 0.000 0.462 256 Y N 0.720 121.064 120.300 0.073 0.000 2.346 256 Y HA 0.393 4.943 4.550 -0.000 0.000 0.330 256 Y C 1.200 177.124 175.900 0.040 0.000 1.178 256 Y CA 1.279 59.428 58.100 0.082 0.000 1.331 256 Y CB 1.168 39.726 38.460 0.162 0.000 1.253 256 Y HN 0.849 nan 8.280 nan 0.000 0.529 257 G N 4.637 112.991 108.800 -0.742 0.000 2.258 257 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.274 257 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.274 257 G C 0.171 174.840 174.900 -0.385 0.000 1.021 257 G CA 0.567 45.274 45.100 -0.655 0.000 0.798 257 G HN 0.703 nan 8.290 nan 0.000 0.507 258 K N 0.702 120.966 120.400 -0.228 0.000 2.244 258 K HA 0.498 4.818 4.320 -0.000 0.000 0.263 258 K C 0.828 177.310 176.600 -0.196 0.000 1.103 258 K CA -0.911 55.271 56.287 -0.174 0.000 0.966 258 K CB -0.054 32.410 32.500 -0.059 0.000 1.429 258 K HN 0.303 nan 8.250 nan 0.000 0.434 259 I N 4.425 124.826 120.570 -0.280 0.000 2.598 259 I HA -0.019 4.151 4.170 -0.000 0.000 0.284 259 I C 0.794 176.746 176.117 -0.274 0.000 1.140 259 I CA 0.233 61.367 61.300 -0.276 0.000 1.420 259 I CB 0.593 38.417 38.000 -0.293 0.000 1.387 259 I HN 0.643 nan 8.210 nan 0.000 0.553 260 T N 1.291 115.624 114.554 -0.369 0.000 2.910 260 T HA 0.429 4.779 4.350 -0.000 0.000 0.287 260 T C 1.113 175.571 174.700 -0.403 0.000 1.050 260 T CA -0.320 61.534 62.100 -0.410 0.000 1.011 260 T CB 1.624 70.138 68.868 -0.590 0.000 1.195 260 T HN 0.610 nan 8.240 nan 0.000 0.540 261 G N 0.050 108.656 108.800 -0.324 0.000 2.432 261 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.219 261 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.219 261 G C 1.024 175.759 174.900 -0.274 0.000 1.135 261 G CA 0.723 45.677 45.100 -0.244 0.000 0.767 261 G HN 0.789 nan 8.290 nan 0.000 0.550 262 E N 0.197 120.138 120.200 -0.431 0.000 2.110 262 E HA -0.047 4.303 4.350 -0.000 0.000 0.193 262 E C 2.688 179.070 176.600 -0.363 0.000 0.988 262 E CA 0.706 56.859 56.400 -0.412 0.000 0.804 262 E CB -0.330 28.962 29.700 -0.681 0.000 0.745 262 E HN 0.326 nan 8.360 nan 0.000 0.458 263 V N 1.014 120.639 119.914 -0.482 0.000 2.255 263 V HA -0.206 3.913 4.120 -0.000 0.000 0.243 263 V C 2.267 178.274 176.094 -0.146 0.000 1.038 263 V CA 1.742 63.887 62.300 -0.258 0.000 1.008 263 V CB -1.000 30.655 31.823 -0.280 0.000 0.645 263 V HN 0.351 nan 8.190 nan 0.000 0.449 264 A N -0.608 122.111 122.820 -0.168 0.000 1.948 264 A HA -0.322 3.998 4.320 -0.000 0.000 0.220 264 A C 2.157 179.690 177.584 -0.084 0.000 1.177 264 A CA 2.332 54.301 52.037 -0.114 0.000 0.636 264 A CB -0.578 18.351 19.000 -0.118 0.000 0.815 264 A HN 0.526 nan 8.150 nan 0.000 0.449 265 Q N -0.472 119.277 119.800 -0.085 0.000 2.079 265 Q HA -0.022 4.318 4.340 -0.000 0.000 0.200 265 Q C 1.826 177.814 176.000 -0.019 0.000 0.974 265 Q CA 1.658 57.433 55.803 -0.048 0.000 0.840 265 Q CB -0.394 28.320 28.738 -0.039 0.000 0.898 265 Q HN 0.717 nan 8.270 nan 0.000 0.430 266 I N -0.699 119.875 120.570 0.006 0.000 2.676 266 I HA -0.113 4.057 4.170 -0.000 0.000 0.259 266 I C 1.425 177.523 176.117 -0.033 0.000 1.194 266 I CA 0.602 61.925 61.300 0.038 0.000 1.473 266 I CB 0.130 38.228 38.000 0.163 0.000 1.096 266 I HN 0.190 nan 8.210 nan 0.000 0.443 267 I N 0.546 121.087 120.570 -0.047 0.000 2.676 267 I HA -0.198 3.972 4.170 -0.000 0.000 0.259 267 I C 2.515 178.584 176.117 -0.079 0.000 1.194 267 I CA 0.774 62.029 61.300 -0.074 0.000 1.473 267 I CB -0.341 37.623 38.000 -0.060 0.000 1.096 267 I HN 0.245 nan 8.210 nan 0.000 0.443 268 R N 1.345 121.807 120.500 -0.063 0.000 2.161 268 R HA -0.068 4.272 4.340 -0.000 0.000 0.213 268 R C 2.033 178.298 176.300 -0.058 0.000 1.055 268 R CA 0.850 56.916 56.100 -0.058 0.000 0.996 268 R CB 0.190 30.462 30.300 -0.047 0.000 0.901 268 R HN 0.222 nan 8.270 nan 0.000 0.456 269 K N -0.146 120.220 120.400 -0.057 0.000 1.995 269 K HA -0.002 4.318 4.320 -0.000 0.000 0.207 269 K C 1.989 178.529 176.600 -0.100 0.000 1.041 269 K CA 1.334 57.587 56.287 -0.057 0.000 0.942 269 K CB -0.163 32.322 32.500 -0.025 0.000 0.731 269 K HN -0.078 nan 8.250 nan 0.000 0.439 270 V N 1.363 121.176 119.914 -0.167 0.000 2.332 270 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 270 V C 2.346 178.317 176.094 -0.205 0.000 1.055 270 V CA 2.282 64.408 62.300 -0.291 0.000 1.038 270 V CB -1.006 30.481 31.823 -0.560 0.000 0.651 270 V HN 0.590 nan 8.190 nan 0.000 0.450 271 G N -0.261 108.447 108.800 -0.153 0.000 2.443 271 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.219 271 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.219 271 G C 1.617 176.476 174.900 -0.069 0.000 1.131 271 G CA 1.448 46.489 45.100 -0.099 0.000 0.775 271 G HN 0.602 nan 8.290 nan 0.000 0.547 272 T N -3.111 111.402 114.554 -0.067 0.000 3.022 272 T HA 0.264 4.614 4.350 -0.000 0.000 0.250 272 T C 2.111 176.784 174.700 -0.045 0.000 1.060 272 T CA -0.083 61.989 62.100 -0.047 0.000 1.013 272 T CB 0.260 69.105 68.868 -0.039 0.000 0.982 272 T HN 0.245 nan 8.240 nan 0.000 0.508 273 R N 0.319 120.783 120.500 -0.061 0.000 2.250 273 R HA 0.291 4.631 4.340 -0.000 0.000 0.194 273 R C 1.503 177.763 176.300 -0.066 0.000 0.927 273 R CA 0.392 56.458 56.100 -0.057 0.000 1.052 273 R CB 0.446 30.710 30.300 -0.059 0.000 1.055 273 R HN 0.251 nan 8.270 nan 0.000 0.537 274 E N -0.682 119.465 120.200 -0.088 0.000 2.601 274 E HA 0.150 4.500 4.350 -0.000 0.000 0.219 274 E C 0.592 177.160 176.600 -0.053 0.000 0.964 274 E CA 0.447 56.797 56.400 -0.085 0.000 1.050 274 E CB 1.620 31.238 29.700 -0.137 0.000 1.068 274 E HN 0.382 nan 8.360 nan 0.000 0.496 275 G N 2.182 110.955 108.800 -0.045 0.000 2.160 275 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.251 275 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.251 275 G C 0.214 175.115 174.900 0.001 0.000 1.008 275 G CA 0.481 45.573 45.100 -0.014 0.000 0.724 275 G HN 0.246 nan 8.290 nan 0.000 0.514 276 I N 0.456 121.007 120.570 -0.032 0.000 2.465 276 I HA 0.459 4.629 4.170 -0.000 0.000 0.291 276 I C 0.442 176.550 176.117 -0.014 0.000 1.014 276 I CA -1.197 60.109 61.300 0.009 0.000 1.093 276 I CB 1.774 39.773 38.000 -0.003 0.000 1.267 276 I HN -0.047 nan 8.210 nan 0.000 0.431 277 I N 6.910 127.530 120.570 0.082 0.000 2.312 277 I HA 0.301 4.471 4.170 -0.000 0.000 0.291 277 I C -0.164 176.033 176.117 0.135 0.000 1.031 277 I CA -0.234 61.105 61.300 0.065 0.000 1.293 277 I CB 0.458 38.502 38.000 0.073 0.000 1.403 277 I HN 0.312 nan 8.210 nan 0.000 0.484 278 L N 5.566 126.790 121.223 0.001 0.000 2.400 278 L HA 0.478 4.818 4.340 -0.000 0.000 0.264 278 L C 0.097 177.020 176.870 0.089 0.000 1.061 278 L CA -0.800 54.043 54.840 0.004 0.000 0.799 278 L CB 1.054 43.039 42.059 -0.124 0.000 1.240 278 L HN 0.616 nan 8.230 nan 0.000 0.461 279 D N 0.766 121.263 120.400 0.161 0.000 2.198 279 D HA 0.220 4.860 4.640 -0.000 0.000 0.247 279 D C -2.276 174.090 176.300 0.110 0.000 1.010 279 D CA -1.850 52.244 54.000 0.157 0.000 0.880 279 D CB 2.496 43.448 40.800 0.253 0.000 1.209 279 D HN 0.205 nan 8.370 nan 0.000 0.451 280 P HA -0.140 nan 4.420 nan 0.000 0.222 280 P C 1.308 178.574 177.300 -0.057 0.000 1.147 280 P CA 0.595 63.699 63.100 0.007 0.000 0.790 280 P CB 0.382 32.094 31.700 0.021 0.000 0.780 281 V N -3.668 116.187 119.914 -0.098 0.000 3.431 281 V HA 0.104 4.224 4.120 -0.000 0.000 0.253 281 V C 1.251 177.024 176.094 -0.535 0.000 1.184 281 V CA 0.608 62.676 62.300 -0.386 0.000 1.104 281 V CB -0.402 31.081 31.823 -0.566 0.000 0.799 281 V HN -0.098 nan 8.190 nan 0.000 0.462 282 Y N 0.612 121.006 120.300 0.156 0.000 3.147 282 Y HA 0.156 4.706 4.550 -0.000 0.000 0.153 282 Y C 2.752 178.780 175.900 0.213 0.000 0.875 282 Y CA 0.954 59.167 58.100 0.188 0.000 1.849 282 Y CB -0.624 37.955 38.460 0.198 0.000 1.322 282 Y HN 0.107 nan 8.280 nan 0.000 0.348 283 T N -1.161 113.659 114.554 0.445 0.000 2.653 283 T HA -0.246 4.104 4.350 -0.000 0.000 0.268 283 T C 2.088 176.977 174.700 0.315 0.000 1.035 283 T CA 1.684 64.043 62.100 0.431 0.000 1.154 283 T CB -1.386 67.720 68.868 0.396 0.000 0.862 283 T HN 0.540 nan 8.240 nan 0.000 0.441 284 G N 1.702 110.622 108.800 0.201 0.000 2.446 284 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.217 284 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.217 284 G C 1.719 176.754 174.900 0.225 0.000 1.168 284 G CA 0.927 46.111 45.100 0.140 0.000 0.771 284 G HN 0.576 nan 8.290 nan 0.000 0.551 285 K N 0.508 121.055 120.400 0.246 0.000 2.097 285 K HA 0.027 4.347 4.320 -0.000 0.000 0.206 285 K C 2.964 179.731 176.600 0.280 0.000 1.049 285 K CA 0.943 57.420 56.287 0.317 0.000 0.933 285 K CB -0.204 32.458 32.500 0.270 0.000 0.717 285 K HN 0.288 nan 8.250 nan 0.000 0.442 286 A N 0.984 123.963 122.820 0.266 0.000 1.855 286 A HA -0.158 4.162 4.320 -0.000 0.000 0.215 286 A C 1.885 179.527 177.584 0.098 0.000 1.191 286 A CA 1.095 53.281 52.037 0.247 0.000 0.613 286 A CB -0.764 18.490 19.000 0.424 0.000 0.829 286 A HN 0.343 nan 8.150 nan 0.000 0.442 287 F N -1.326 118.535 119.950 -0.149 0.000 2.722 287 F HA -0.058 4.469 4.527 -0.000 0.000 0.298 287 F C 1.683 177.324 175.800 -0.265 0.000 1.175 287 F CA 1.100 58.791 58.000 -0.515 0.000 1.462 287 F CB -0.089 38.427 39.000 -0.808 0.000 1.111 287 F HN 0.444 nan 8.300 nan 0.000 0.592 288 Y N -0.613 119.623 120.300 -0.108 0.000 2.389 288 Y HA 0.201 4.751 4.550 -0.000 0.000 0.292 288 Y C 2.358 178.003 175.900 -0.424 0.000 1.117 288 Y CA 1.208 59.243 58.100 -0.107 0.000 1.195 288 Y CB -0.692 37.847 38.460 0.131 0.000 1.076 288 Y HN -0.078 nan 8.280 nan 0.000 0.548 289 G N 1.353 109.767 108.800 -0.644 0.000 2.443 289 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.219 289 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.219 289 G C 1.553 175.876 174.900 -0.963 0.000 1.131 289 G CA 0.815 44.975 45.100 -1.566 0.000 0.775 289 G HN 0.398 nan 8.290 nan 0.000 0.547 290 L N 1.056 121.879 121.223 -0.666 0.000 1.961 290 L HA -0.028 4.312 4.340 -0.000 0.000 0.210 290 L C 2.895 179.408 176.870 -0.596 0.000 1.072 290 L CA 1.739 56.221 54.840 -0.597 0.000 0.749 290 L CB -1.094 40.504 42.059 -0.768 0.000 0.889 290 L HN 0.162 nan 8.230 nan 0.000 0.432 291 V N 0.649 120.163 119.914 -0.666 0.000 2.332 291 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 291 V C 2.525 178.357 176.094 -0.436 0.000 1.055 291 V CA 2.121 64.122 62.300 -0.500 0.000 1.038 291 V CB -0.726 30.847 31.823 -0.417 0.000 0.651 291 V HN 0.552 nan 8.190 nan 0.000 0.450 292 D N -0.622 119.432 120.400 -0.576 0.000 2.264 292 D HA -0.132 4.508 4.640 -0.000 0.000 0.208 292 D C 1.864 177.997 176.300 -0.279 0.000 0.966 292 D CA 0.875 54.626 54.000 -0.416 0.000 0.864 292 D CB 0.267 40.814 40.800 -0.422 0.000 0.933 292 D HN 0.273 nan 8.370 nan 0.000 0.499 293 L N 0.562 121.566 121.223 -0.366 0.000 2.253 293 L HA 0.166 4.506 4.340 -0.000 0.000 0.205 293 L C 2.528 179.268 176.870 -0.217 0.000 1.078 293 L CA 0.861 55.528 54.840 -0.289 0.000 0.805 293 L CB -1.159 40.656 42.059 -0.406 0.000 0.963 293 L HN -0.075 nan 8.230 nan 0.000 0.459 294 A N -0.414 122.263 122.820 -0.238 0.000 1.933 294 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 294 A C 2.366 179.874 177.584 -0.126 0.000 1.175 294 A CA 1.331 53.266 52.037 -0.170 0.000 0.628 294 A CB -0.434 18.450 19.000 -0.192 0.000 0.814 294 A HN 0.350 nan 8.150 nan 0.000 0.444 295 R N -0.279 120.138 120.500 -0.139 0.000 2.152 295 R HA -0.081 4.259 4.340 -0.000 0.000 0.232 295 R C 1.370 177.628 176.300 -0.070 0.000 1.117 295 R CA 1.454 57.496 56.100 -0.097 0.000 0.981 295 R CB -0.176 30.063 30.300 -0.101 0.000 0.870 295 R HN 0.470 nan 8.270 nan 0.000 0.451 296 K N -0.579 119.775 120.400 -0.077 0.000 2.404 296 K HA 0.113 4.432 4.320 -0.000 0.000 0.194 296 K C 0.698 177.273 176.600 -0.042 0.000 1.023 296 K CA 0.467 56.723 56.287 -0.051 0.000 1.094 296 K CB 0.930 33.401 32.500 -0.048 0.000 0.841 296 K HN 0.287 nan 8.250 nan 0.000 0.523 297 G N 2.225 110.995 108.800 -0.050 0.000 2.198 297 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.260 297 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.260 297 G C 0.377 175.259 174.900 -0.029 0.000 1.025 297 G CA 0.531 45.611 45.100 -0.033 0.000 0.769 297 G HN 0.473 nan 8.290 nan 0.000 0.507 298 E N -1.119 119.049 120.200 -0.053 0.000 2.447 298 E HA 0.272 4.622 4.350 -0.000 0.000 0.195 298 E C 2.335 178.909 176.600 -0.043 0.000 1.028 298 E CA 0.089 56.462 56.400 -0.045 0.000 0.876 298 E CB 0.161 29.816 29.700 -0.075 0.000 0.885 298 E HN 0.597 nan 8.360 nan 0.000 0.500 299 L N -0.689 120.498 121.223 -0.062 0.000 2.556 299 L HA 0.265 4.605 4.340 -0.000 0.000 0.226 299 L C 1.017 177.890 176.870 0.005 0.000 1.089 299 L CA 0.239 55.055 54.840 -0.040 0.000 0.864 299 L CB 0.530 42.537 42.059 -0.087 0.000 1.067 299 L HN 0.159 nan 8.230 nan 0.000 0.477 300 G N 0.731 109.535 108.800 0.008 0.000 2.396 300 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.254 300 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.254 300 G C -0.037 174.890 174.900 0.045 0.000 1.248 300 G CA -0.067 45.055 45.100 0.036 0.000 1.033 300 G HN 0.217 nan 8.290 nan 0.000 0.502 301 E N -0.193 120.051 120.200 0.073 0.000 2.307 301 E HA 0.192 4.542 4.350 -0.000 0.000 0.195 301 E C 0.516 177.208 176.600 0.155 0.000 0.975 301 E CA 0.466 56.919 56.400 0.088 0.000 0.878 301 E CB 0.491 30.237 29.700 0.077 0.000 0.845 301 E HN 0.364 nan 8.360 nan 0.000 0.488 302 K N 1.607 122.132 120.400 0.208 0.000 2.394 302 K HA 0.511 4.831 4.320 -0.000 0.000 0.260 302 K C -0.900 175.928 176.600 0.380 0.000 0.967 302 K CA -0.234 56.285 56.287 0.387 0.000 0.855 302 K CB 1.952 34.690 32.500 0.396 0.000 1.101 302 K HN -0.046 nan 8.250 nan 0.000 0.433 303 I N 3.125 123.886 120.570 0.318 0.000 2.647 303 I HA 0.399 4.569 4.170 -0.000 0.000 0.295 303 I C -0.934 175.074 176.117 -0.183 0.000 1.078 303 I CA -1.027 60.295 61.300 0.037 0.000 1.048 303 I CB 2.087 40.089 38.000 0.002 0.000 1.239 303 I HN 0.393 nan 8.210 nan 0.000 0.421 304 L N 5.549 126.482 121.223 -0.483 0.000 2.316 304 L HA 0.494 4.834 4.340 -0.000 0.000 0.280 304 L C -1.267 175.523 176.870 -0.133 0.000 1.006 304 L CA -0.636 53.883 54.840 -0.535 0.000 0.836 304 L CB 1.349 42.774 42.059 -1.057 0.000 1.221 304 L HN 0.504 nan 8.230 nan 0.000 0.418 305 F N 6.106 126.006 119.950 -0.082 0.000 2.396 305 F HA 0.454 4.981 4.527 -0.000 0.000 0.343 305 F C -0.257 175.575 175.800 0.053 0.000 1.104 305 F CA -0.448 57.550 58.000 -0.002 0.000 1.161 305 F CB 0.852 39.920 39.000 0.114 0.000 1.146 305 F HN 0.250 nan 8.300 nan 0.000 0.522 306 I N 6.715 126.789 120.570 -0.826 0.000 2.307 306 I HA 0.073 4.243 4.170 -0.000 0.000 0.289 306 I C -0.517 175.133 176.117 -0.778 0.000 1.021 306 I CA -0.643 60.331 61.300 -0.542 0.000 1.224 306 I CB 0.321 38.164 38.000 -0.262 0.000 1.376 306 I HN 0.511 nan 8.210 nan 0.000 0.470 307 H N 6.226 125.054 119.070 -0.404 0.000 3.089 307 H HA 0.107 4.663 4.556 -0.000 0.000 0.262 307 H C 0.528 175.831 175.328 -0.042 0.000 1.160 307 H CA -0.490 55.500 56.048 -0.098 0.000 1.482 307 H CB 0.524 30.370 29.762 0.140 0.000 1.511 307 H HN 0.575 nan 8.280 nan 0.000 0.483 308 T N 2.301 117.008 114.554 0.255 0.000 3.332 308 T HA 0.389 4.739 4.350 -0.000 0.000 0.246 308 T C 1.254 176.033 174.700 0.132 0.000 0.943 308 T CA -0.014 62.160 62.100 0.124 0.000 0.922 308 T CB -0.509 68.369 68.868 0.016 0.000 1.086 308 T HN 0.770 nan 8.240 nan 0.000 0.590 309 G N 1.632 110.460 108.800 0.046 0.000 2.561 309 G HA2 0.065 4.025 3.960 -0.000 0.000 0.289 309 G HA3 0.065 4.025 3.960 -0.000 0.000 0.289 309 G C 0.892 175.917 174.900 0.208 0.000 1.169 309 G CA 0.546 45.657 45.100 0.018 0.000 0.980 309 G HN 1.797 nan 8.290 nan 0.000 0.550 310 G N -0.882 108.040 108.800 0.204 0.000 2.155 310 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.257 310 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.257 310 G C 1.288 176.360 174.900 0.286 0.000 0.983 310 G CA 1.213 46.480 45.100 0.277 0.000 0.676 310 G HN 1.864 nan 8.290 nan 0.000 0.528 311 I N 0.690 121.415 120.570 0.258 0.000 2.623 311 I HA -0.202 3.968 4.170 -0.000 0.000 0.261 311 I C 2.432 178.769 176.117 0.367 0.000 1.204 311 I CA 1.952 63.420 61.300 0.281 0.000 1.444 311 I CB -0.059 38.113 38.000 0.287 0.000 1.094 311 I HN 0.243 nan 8.210 nan 0.000 0.451 312 S N 0.525 116.418 115.700 0.322 0.000 2.442 312 S HA -0.097 4.373 4.470 -0.000 0.000 0.236 312 S C 1.940 176.724 174.600 0.308 0.000 1.007 312 S CA 0.976 59.367 58.200 0.319 0.000 0.965 312 S CB -0.557 62.753 63.200 0.183 0.000 0.773 312 S HN 0.745 nan 8.310 nan 0.000 0.504 313 G N 1.792 110.734 108.800 0.237 0.000 2.446 313 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 313 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 313 G C 1.411 176.348 174.900 0.062 0.000 1.168 313 G CA 1.496 46.660 45.100 0.106 0.000 0.771 313 G HN 0.502 nan 8.290 nan 0.000 0.551 314 T N 0.879 115.461 114.554 0.046 0.000 2.929 314 T HA -0.035 4.315 4.350 -0.000 0.000 0.271 314 T C 1.951 176.544 174.700 -0.177 0.000 1.085 314 T CA 0.905 62.946 62.100 -0.098 0.000 1.125 314 T CB -0.257 68.479 68.868 -0.220 0.000 0.874 314 T HN 0.291 nan 8.240 nan 0.000 0.494 315 F N 0.090 120.058 119.950 0.030 0.000 2.219 315 F HA 0.086 4.613 4.527 -0.000 0.000 0.294 315 F C 2.584 178.389 175.800 0.007 0.000 1.086 315 F CA 0.611 58.618 58.000 0.011 0.000 1.330 315 F CB -0.445 38.548 39.000 -0.011 0.000 1.047 315 F HN 0.149 nan 8.300 nan 0.000 0.495 316 H N -0.518 118.559 119.070 0.013 0.000 2.352 316 H HA -0.166 4.390 4.556 -0.000 0.000 0.299 316 H C 0.999 176.154 175.328 -0.288 0.000 1.097 316 H CA 1.865 57.763 56.048 -0.250 0.000 1.311 316 H CB -0.411 29.007 29.762 -0.572 0.000 1.377 316 H HN 0.362 nan 8.280 nan 0.000 0.504 317 Y N -1.454 118.931 120.300 0.142 0.000 2.557 317 Y HA 0.199 4.749 4.550 -0.000 0.000 0.247 317 Y C 2.337 178.228 175.900 -0.015 0.000 1.164 317 Y CA -0.158 57.946 58.100 0.007 0.000 1.218 317 Y CB 0.638 39.025 38.460 -0.123 0.000 1.210 317 Y HN 0.182 nan 8.280 nan 0.000 0.529 318 G N 1.120 109.990 108.800 0.117 0.000 2.596 318 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.223 318 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.223 318 G C 0.905 175.827 174.900 0.036 0.000 1.120 318 G CA 2.074 47.193 45.100 0.032 0.000 0.752 318 G HN 0.362 nan 8.290 nan 0.000 0.596 319 D N 0.079 120.519 120.400 0.067 0.000 2.097 319 D HA -0.047 4.593 4.640 -0.000 0.000 0.195 319 D C 2.288 178.597 176.300 0.015 0.000 0.989 319 D CA 1.386 55.411 54.000 0.042 0.000 0.827 319 D CB -0.127 40.709 40.800 0.059 0.000 0.966 319 D HN 0.303 nan 8.370 nan 0.000 0.456 320 K N 0.662 121.074 120.400 0.019 0.000 2.147 320 K HA -0.054 4.266 4.320 -0.000 0.000 0.205 320 K C 1.712 178.274 176.600 -0.064 0.000 1.049 320 K CA 0.921 57.179 56.287 -0.047 0.000 0.936 320 K CB -0.350 32.080 32.500 -0.118 0.000 0.722 320 K HN 0.180 nan 8.250 nan 0.000 0.446 321 L N -0.082 121.116 121.223 -0.041 0.000 2.109 321 L HA -0.087 4.253 4.340 -0.000 0.000 0.207 321 L C 2.219 179.056 176.870 -0.054 0.000 1.086 321 L CA 0.751 55.557 54.840 -0.058 0.000 0.760 321 L CB -0.313 41.720 42.059 -0.044 0.000 0.910 321 L HN 0.160 nan 8.230 nan 0.000 0.437 322 L N -0.486 120.714 121.223 -0.038 0.000 2.005 322 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 322 L C 2.848 179.694 176.870 -0.039 0.000 1.072 322 L CA 1.570 56.389 54.840 -0.035 0.000 0.744 322 L CB -0.705 41.340 42.059 -0.022 0.000 0.895 322 L HN 0.376 nan 8.230 nan 0.000 0.433 323 S N -0.183 115.494 115.700 -0.038 0.000 2.462 323 S HA -0.173 4.297 4.470 -0.000 0.000 0.243 323 S C 1.600 176.167 174.600 -0.054 0.000 1.003 323 S CA 1.048 59.224 58.200 -0.042 0.000 0.970 323 S CB -0.315 62.861 63.200 -0.042 0.000 0.762 323 S HN 0.268 nan 8.310 nan 0.000 0.510 324 L N -0.104 121.079 121.223 -0.066 0.000 2.640 324 L HA 0.516 4.856 4.340 -0.000 0.000 0.230 324 L C 0.310 177.136 176.870 -0.074 0.000 1.123 324 L CA 0.268 55.059 54.840 -0.082 0.000 0.900 324 L CB -0.056 41.936 42.059 -0.111 0.000 1.146 324 L HN 0.288 nan 8.230 nan 0.000 0.484 325 L N 0.000 121.188 121.223 -0.059 0.000 2.949 325 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 325 L CA 0.000 54.810 54.840 -0.051 0.000 0.813 325 L CB 0.000 42.031 42.059 -0.047 0.000 0.961 325 L HN 0.000 nan 8.230 nan 0.000 0.502