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 1mu2_1_B DATA FIRST_RESID 6 DATA SEQUENCE EPIKIMLKPG KDGPKLRQWP LTKEKIEALK EICEKMEKEG QLEEAPPTNP DATA SEQUENCE YNTPTFAIKX XXXNKWRMLI DFRELNKVTQ DFTEIQXXXP HPAGLAKKRR DATA SEQUENCE ITVLDVGDAY FSIPLHEDFR PYTAFTLPSV NNAEPGKRYI YKVLPQGWKG DATA SEQUENCE SPAIFQHTMR QVLEPFRKAN KDVIIIQYMD DILIASDRTD LEHDRVVLQL DATA SEQUENCE KELLNGXXXX XXXXXXXXXX XXXWMGYELW PTKWKLQKIQ LPQKEIWTVN DATA SEQUENCE DIQKLVGVLN WAAQLYPGIK TKHLCRLISG KMTLTEEVQW TELAEAELEE DATA SEQUENCE NRIILSQEQE GHYYQEEKEL EATVQKDQDN QWTYKIHQEE KILKVGKYAK DATA SEQUENCE VKNTHTNGIR LLAQVVQKIG KEALVIWGRI PKFHLPVERE IWEQWWDNYW DATA SEQUENCE QVTWIPDWDF VSTPPLVRLA FNLVGD 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.656 176.600 0.093 0.000 1.382 6 E CA 0.000 56.439 56.400 0.066 0.000 0.976 6 E CB 0.000 29.736 29.700 0.060 0.000 0.812 7 P HA 0.292 nan 4.420 nan 0.000 0.275 7 P C 0.003 177.442 177.300 0.231 0.000 1.227 7 P CA -0.389 62.811 63.100 0.167 0.000 0.781 7 P CB 0.437 32.231 31.700 0.157 0.000 0.906 8 I N -1.105 119.578 120.570 0.189 0.000 2.662 8 I HA 0.346 4.513 4.170 -0.004 0.000 0.291 8 I C 0.144 176.317 176.117 0.094 0.000 1.046 8 I CA -1.143 60.240 61.300 0.139 0.000 1.361 8 I CB 0.515 38.575 38.000 0.099 0.000 1.429 8 I HN 0.073 nan 8.210 nan 0.000 0.558 9 K N 5.148 125.513 120.400 -0.059 0.000 2.412 9 K HA 0.373 4.690 4.320 -0.004 0.000 0.281 9 K C -0.548 175.984 176.600 -0.115 0.000 1.027 9 K CA 0.072 56.188 56.287 -0.285 0.000 0.989 9 K CB 0.347 32.700 32.500 -0.244 0.000 0.935 9 K HN 0.417 nan 8.250 nan 0.000 0.475 10 I N 4.178 124.686 120.570 -0.105 0.000 2.493 10 I HA 0.401 4.568 4.170 -0.004 0.000 0.298 10 I C -0.042 176.097 176.117 0.036 0.000 0.998 10 I CA -0.609 60.650 61.300 -0.069 0.000 1.137 10 I CB 1.505 39.277 38.000 -0.380 0.000 1.310 10 I HN 0.564 nan 8.210 nan 0.000 0.445 11 M N 5.315 124.948 119.600 0.055 0.000 2.530 11 M HA 0.524 5.001 4.480 -0.004 0.000 0.307 11 M C -0.836 175.569 176.300 0.176 0.000 1.161 11 M CA -0.705 54.671 55.300 0.126 0.000 0.903 11 M CB 2.972 35.598 32.600 0.044 0.000 1.711 11 M HN 0.264 nan 8.290 nan 0.000 0.451 12 L N 1.976 123.294 121.223 0.159 0.000 2.357 12 L HA 0.408 4.745 4.340 -0.004 0.000 0.273 12 L C 0.234 177.132 176.870 0.047 0.000 1.080 12 L CA -0.775 54.113 54.840 0.079 0.000 0.803 12 L CB 0.981 42.985 42.059 -0.091 0.000 1.174 12 L HN 0.628 nan 8.230 nan 0.000 0.443 13 K N 3.067 123.491 120.400 0.040 0.000 2.494 13 K HA 0.061 4.378 4.320 -0.004 0.000 0.273 13 K C -2.158 174.453 176.600 0.019 0.000 0.970 13 K CA -1.184 55.118 56.287 0.025 0.000 0.963 13 K CB -0.095 32.420 32.500 0.025 0.000 0.913 13 K HN 0.356 nan 8.250 nan 0.000 0.502 14 P HA -0.114 nan 4.420 nan 0.000 0.262 14 P C 0.493 177.805 177.300 0.019 0.000 1.182 14 P CA 0.703 63.814 63.100 0.018 0.000 0.761 14 P CB 0.515 32.223 31.700 0.013 0.000 0.795 15 G N 1.662 110.476 108.800 0.024 0.000 2.168 15 G HA2 -0.254 3.704 3.960 -0.004 0.000 0.263 15 G HA3 -0.254 3.704 3.960 -0.004 0.000 0.263 15 G C 0.051 174.966 174.900 0.026 0.000 0.977 15 G CA 0.366 45.482 45.100 0.026 0.000 0.659 15 G HN 0.578 nan 8.290 nan 0.000 0.533 16 K N 0.287 120.697 120.400 0.017 0.000 2.156 16 K HA 0.687 5.005 4.320 -0.004 0.000 0.254 16 K C -0.358 176.232 176.600 -0.017 0.000 0.950 16 K CA -0.761 55.530 56.287 0.007 0.000 0.849 16 K CB 1.582 34.083 32.500 0.001 0.000 1.100 16 K HN 0.159 nan 8.250 nan 0.000 0.434 17 D N -0.158 120.236 120.400 -0.009 0.000 2.467 17 D HA 0.531 5.169 4.640 -0.004 0.000 0.245 17 D C -0.158 176.069 176.300 -0.122 0.000 1.038 17 D CA -0.524 53.469 54.000 -0.010 0.000 1.038 17 D CB 1.295 42.176 40.800 0.135 0.000 1.278 17 D HN 0.473 nan 8.370 nan 0.000 0.564 18 G N 0.236 108.881 108.800 -0.258 0.000 2.667 18 G HA2 0.372 4.329 3.960 -0.004 0.000 0.250 18 G HA3 0.372 4.329 3.960 -0.004 0.000 0.250 18 G C -2.325 172.610 174.900 0.057 0.000 1.212 18 G CA -0.767 44.049 45.100 -0.474 0.000 0.874 18 G HN 0.359 nan 8.290 nan 0.000 0.561 19 P HA 0.197 nan 4.420 nan 0.000 0.269 19 P C -0.439 177.032 177.300 0.285 0.000 1.209 19 P CA 0.218 63.430 63.100 0.186 0.000 0.776 19 P CB 0.556 32.369 31.700 0.189 0.000 0.876 20 K N 2.336 122.858 120.400 0.202 0.000 3.207 20 K HA 0.298 4.615 4.320 -0.004 0.000 0.166 20 K C -0.644 176.020 176.600 0.108 0.000 1.079 20 K CA -0.166 56.213 56.287 0.155 0.000 0.818 20 K CB 0.255 32.825 32.500 0.117 0.000 0.967 20 K HN 0.360 nan 8.250 nan 0.000 0.594 21 L N 0.704 121.999 121.223 0.121 0.000 2.352 21 L HA 0.526 4.863 4.340 -0.004 0.000 0.269 21 L C 0.608 177.508 176.870 0.051 0.000 1.034 21 L CA -1.276 53.628 54.840 0.106 0.000 0.806 21 L CB 0.742 42.901 42.059 0.166 0.000 1.244 21 L HN 0.084 nan 8.230 nan 0.000 0.447 22 R N 1.052 121.547 120.500 -0.009 0.000 2.531 22 R HA 0.265 4.602 4.340 -0.004 0.000 0.273 22 R C -0.444 175.770 176.300 -0.144 0.000 1.070 22 R CA -0.682 55.338 56.100 -0.132 0.000 1.112 22 R CB 1.145 31.269 30.300 -0.295 0.000 1.049 22 R HN 0.460 nan 8.270 nan 0.000 0.508 23 Q N 1.354 121.054 119.800 -0.166 0.000 2.241 23 Q HA 0.192 4.529 4.340 -0.004 0.000 0.254 23 Q C -1.360 174.509 176.000 -0.217 0.000 0.917 23 Q CA -0.246 55.485 55.803 -0.120 0.000 0.919 23 Q CB 0.706 29.390 28.738 -0.090 0.000 1.237 23 Q HN 0.342 nan 8.270 nan 0.000 0.434 24 W N 4.865 126.054 121.300 -0.185 0.000 2.303 24 W HA 0.449 5.103 4.660 -0.009 0.000 0.334 24 W C -1.821 174.595 176.519 -0.171 0.000 1.197 24 W CA -1.893 55.368 57.345 -0.140 0.000 1.262 24 W CB 0.339 29.759 29.460 -0.067 0.000 1.153 24 W HN 0.560 nan 8.180 nan 0.000 0.596 25 P HA 0.236 nan 4.420 nan 0.000 0.275 25 P C -0.886 176.380 177.300 -0.056 0.000 1.227 25 P CA 0.234 63.312 63.100 -0.037 0.000 0.781 25 P CB 1.074 32.742 31.700 -0.053 0.000 0.906 26 L N 1.269 122.443 121.223 -0.081 0.000 2.279 26 L HA 0.509 4.846 4.340 -0.004 0.000 0.262 26 L C 1.133 177.942 176.870 -0.101 0.000 1.019 26 L CA -0.953 53.821 54.840 -0.110 0.000 0.823 26 L CB 1.688 43.660 42.059 -0.145 0.000 1.358 26 L HN 0.339 nan 8.230 nan 0.000 0.432 27 T N -3.134 111.352 114.554 -0.114 0.000 2.813 27 T HA 0.081 4.428 4.350 -0.004 0.000 0.297 27 T C 0.851 175.478 174.700 -0.121 0.000 1.036 27 T CA -0.466 61.582 62.100 -0.086 0.000 1.044 27 T CB 1.153 69.979 68.868 -0.070 0.000 0.993 27 T HN 0.674 nan 8.240 nan 0.000 0.535 28 K N 0.739 121.089 120.400 -0.083 0.000 2.063 28 K HA -0.202 4.116 4.320 -0.004 0.000 0.208 28 K C 2.316 178.839 176.600 -0.128 0.000 1.048 28 K CA 1.986 58.222 56.287 -0.085 0.000 0.928 28 K CB -0.230 32.243 32.500 -0.046 0.000 0.713 28 K HN 0.907 nan 8.250 nan 0.000 0.442 29 E N 0.459 120.578 120.200 -0.135 0.000 2.110 29 E HA -0.205 4.142 4.350 -0.004 0.000 0.193 29 E C 1.687 178.005 176.600 -0.469 0.000 0.988 29 E CA 1.164 57.456 56.400 -0.180 0.000 0.804 29 E CB -0.079 29.594 29.700 -0.044 0.000 0.745 29 E HN 0.231 nan 8.360 nan 0.000 0.458 30 K N 0.541 120.583 120.400 -0.598 0.000 2.103 30 K HA 0.008 4.326 4.320 -0.004 0.000 0.204 30 K C 2.233 178.547 176.600 -0.477 0.000 1.052 30 K CA 1.118 56.904 56.287 -0.835 0.000 0.945 30 K CB -0.082 32.021 32.500 -0.662 0.000 0.722 30 K HN 0.196 nan 8.250 nan 0.000 0.443 31 I N 1.070 121.462 120.570 -0.297 0.000 2.179 31 I HA -0.250 3.917 4.170 -0.004 0.000 0.242 31 I C 2.198 178.222 176.117 -0.155 0.000 1.088 31 I CA 1.235 62.425 61.300 -0.184 0.000 1.357 31 I CB -0.124 37.799 38.000 -0.128 0.000 1.051 31 I HN 0.125 nan 8.210 nan 0.000 0.409 32 E N 1.003 121.107 120.200 -0.160 0.000 2.051 32 E HA -0.192 4.155 4.350 -0.004 0.000 0.192 32 E C 2.202 178.734 176.600 -0.113 0.000 0.991 32 E CA 1.640 57.975 56.400 -0.108 0.000 0.799 32 E CB -0.278 29.372 29.700 -0.085 0.000 0.748 32 E HN 0.453 nan 8.360 nan 0.000 0.449 33 A N -0.050 122.648 122.820 -0.204 0.000 1.933 33 A HA -0.147 4.171 4.320 -0.004 0.000 0.218 33 A C 2.018 179.536 177.584 -0.110 0.000 1.175 33 A CA 1.055 52.995 52.037 -0.161 0.000 0.628 33 A CB -0.465 18.293 19.000 -0.403 0.000 0.814 33 A HN 0.232 nan 8.150 nan 0.000 0.444 34 L N -0.151 120.980 121.223 -0.153 0.000 2.072 34 L HA -0.070 4.268 4.340 -0.004 0.000 0.205 34 L C 2.305 179.148 176.870 -0.045 0.000 1.079 34 L CA 1.868 56.653 54.840 -0.091 0.000 0.752 34 L CB -0.723 41.275 42.059 -0.102 0.000 0.906 34 L HN 0.345 nan 8.230 nan 0.000 0.436 35 K N -0.734 119.648 120.400 -0.031 0.000 2.097 35 K HA -0.227 4.090 4.320 -0.004 0.000 0.206 35 K C 2.023 178.619 176.600 -0.006 0.000 1.049 35 K CA 1.504 57.797 56.287 0.011 0.000 0.933 35 K CB -0.054 32.452 32.500 0.010 0.000 0.717 35 K HN 0.304 nan 8.250 nan 0.000 0.442 36 E N 0.928 121.116 120.200 -0.019 0.000 2.047 36 E HA -0.131 4.216 4.350 -0.004 0.000 0.191 36 E C 1.917 178.500 176.600 -0.028 0.000 0.987 36 E CA 0.913 57.305 56.400 -0.013 0.000 0.799 36 E CB 0.023 29.723 29.700 -0.000 0.000 0.752 36 E HN 0.192 nan 8.360 nan 0.000 0.449 37 I N 0.182 120.733 120.570 -0.033 0.000 2.127 37 I HA -0.384 3.783 4.170 -0.004 0.000 0.241 37 I C 2.314 178.361 176.117 -0.117 0.000 1.075 37 I CA 0.928 62.200 61.300 -0.047 0.000 1.334 37 I CB -0.239 37.745 38.000 -0.027 0.000 1.040 37 I HN 0.327 nan 8.210 nan 0.000 0.405 38 C N 0.058 119.253 119.300 -0.174 0.000 2.432 38 C HA -0.112 4.345 4.460 -0.004 0.000 0.280 38 C C 2.703 177.508 174.990 -0.309 0.000 1.353 38 C CA 0.546 59.335 59.018 -0.381 0.000 1.766 38 C CB -0.912 26.456 27.740 -0.620 0.000 1.924 38 C HN 0.476 nan 8.230 nan 0.000 0.509 39 E N 1.403 121.530 120.200 -0.121 0.000 2.051 39 E HA -0.175 4.172 4.350 -0.004 0.000 0.192 39 E C 2.266 178.830 176.600 -0.061 0.000 0.991 39 E CA 1.263 57.641 56.400 -0.037 0.000 0.799 39 E CB -0.210 29.488 29.700 -0.004 0.000 0.748 39 E HN 0.514 nan 8.360 nan 0.000 0.449 40 K N -0.296 120.063 120.400 -0.069 0.000 2.026 40 K HA -0.143 4.174 4.320 -0.004 0.000 0.208 40 K C 2.162 178.705 176.600 -0.094 0.000 1.048 40 K CA 1.577 57.828 56.287 -0.061 0.000 0.929 40 K CB -0.138 32.336 32.500 -0.043 0.000 0.713 40 K HN 0.184 nan 8.250 nan 0.000 0.439 41 M N 0.437 119.944 119.600 -0.155 0.000 2.108 41 M HA -0.210 4.267 4.480 -0.004 0.000 0.261 41 M C 2.209 178.388 176.300 -0.203 0.000 1.066 41 M CA 1.766 56.928 55.300 -0.229 0.000 1.107 41 M CB -0.297 32.092 32.600 -0.351 0.000 1.356 41 M HN 0.275 nan 8.290 nan 0.000 0.406 42 E N 0.844 120.939 120.200 -0.174 0.000 2.047 42 E HA -0.237 4.111 4.350 -0.004 0.000 0.191 42 E C 2.005 178.571 176.600 -0.057 0.000 0.987 42 E CA 1.307 57.651 56.400 -0.093 0.000 0.799 42 E CB -0.016 29.684 29.700 0.001 0.000 0.752 42 E HN 0.341 nan 8.360 nan 0.000 0.449 43 K N 0.185 120.557 120.400 -0.047 0.000 2.152 43 K HA -0.168 4.150 4.320 -0.004 0.000 0.206 43 K C 1.301 177.883 176.600 -0.031 0.000 1.048 43 K CA 1.395 57.664 56.287 -0.030 0.000 0.933 43 K CB 0.122 32.608 32.500 -0.024 0.000 0.721 43 K HN 0.073 nan 8.250 nan 0.000 0.447 44 E N -0.523 119.648 120.200 -0.048 0.000 2.476 44 E HA 0.027 4.375 4.350 -0.004 0.000 0.191 44 E C 0.774 177.352 176.600 -0.036 0.000 1.064 44 E CA 0.688 57.067 56.400 -0.036 0.000 0.866 44 E CB 0.527 30.203 29.700 -0.039 0.000 0.952 44 E HN 0.570 nan 8.360 nan 0.000 0.492 45 G N 1.951 110.723 108.800 -0.046 0.000 2.160 45 G HA2 -0.364 3.593 3.960 -0.004 0.000 0.251 45 G HA3 -0.364 3.593 3.960 -0.004 0.000 0.251 45 G C 0.798 175.666 174.900 -0.053 0.000 1.008 45 G CA 0.738 45.816 45.100 -0.036 0.000 0.724 45 G HN 0.392 nan 8.290 nan 0.000 0.514 46 Q N -1.143 118.582 119.800 -0.125 0.000 2.396 46 Q HA 0.498 4.835 4.340 -0.004 0.000 0.209 46 Q C 1.106 176.966 176.000 -0.233 0.000 0.906 46 Q CA 0.551 56.239 55.803 -0.192 0.000 0.927 46 Q CB 0.717 29.207 28.738 -0.414 0.000 1.069 46 Q HN 0.625 nan 8.270 nan 0.000 0.523 47 L N 0.278 121.371 121.223 -0.216 0.000 2.341 47 L HA 0.519 4.856 4.340 -0.004 0.000 0.254 47 L C -0.964 175.875 176.870 -0.053 0.000 1.040 47 L CA -1.085 53.637 54.840 -0.197 0.000 0.837 47 L CB 2.423 44.291 42.059 -0.318 0.000 1.425 47 L HN 0.028 nan 8.230 nan 0.000 0.414 48 E N -0.727 119.480 120.200 0.012 0.000 2.392 48 E HA 0.330 4.678 4.350 -0.004 0.000 0.279 48 E C -1.456 175.144 176.600 -0.001 0.000 0.964 48 E CA -0.942 55.471 56.400 0.020 0.000 0.777 48 E CB 2.047 31.736 29.700 -0.019 0.000 1.249 48 E HN 0.499 nan 8.360 nan 0.000 0.449 49 E N 0.990 121.138 120.200 -0.087 0.000 2.413 49 E HA 0.274 4.621 4.350 -0.004 0.000 0.263 49 E C -0.886 175.597 176.600 -0.195 0.000 1.015 49 E CA -0.063 56.186 56.400 -0.252 0.000 0.916 49 E CB 0.698 30.247 29.700 -0.253 0.000 0.947 49 E HN 0.550 nan 8.360 nan 0.000 0.440 50 A N 5.864 128.537 122.820 -0.245 0.000 2.301 50 A HA 0.424 4.742 4.320 -0.004 0.000 0.298 50 A C -2.173 175.321 177.584 -0.150 0.000 1.185 50 A CA -1.415 50.520 52.037 -0.169 0.000 0.830 50 A CB 0.490 19.387 19.000 -0.170 0.000 1.112 50 A HN 0.559 nan 8.150 nan 0.000 0.508 51 P HA 0.189 nan 4.420 nan 0.000 0.272 51 P C -2.136 175.105 177.300 -0.099 0.000 1.240 51 P CA -1.144 61.896 63.100 -0.099 0.000 0.791 51 P CB 0.416 32.069 31.700 -0.078 0.000 0.978 52 P HA -0.086 nan 4.420 nan 0.000 0.230 52 P C 1.133 178.380 177.300 -0.087 0.000 1.158 52 P CA 1.295 64.341 63.100 -0.089 0.000 0.769 52 P CB -0.518 31.134 31.700 -0.079 0.000 0.807 53 T N -4.108 110.398 114.554 -0.081 0.000 3.113 53 T HA -0.011 4.336 4.350 -0.004 0.000 0.256 53 T C 0.743 175.383 174.700 -0.100 0.000 1.131 53 T CA -0.197 61.855 62.100 -0.081 0.000 1.074 53 T CB -0.946 67.884 68.868 -0.063 0.000 0.944 53 T HN 0.128 nan 8.240 nan 0.000 0.516 54 N N 2.612 121.251 118.700 -0.101 0.000 2.414 54 N HA 0.239 4.976 4.740 -0.004 0.000 0.256 54 N C -1.665 173.740 175.510 -0.176 0.000 1.029 54 N CA -1.812 51.174 53.050 -0.107 0.000 0.948 54 N CB 1.434 39.895 38.487 -0.043 0.000 1.102 54 N HN 0.000 nan 8.380 nan 0.000 0.496 55 P HA 0.057 nan 4.420 nan 0.000 0.261 55 P C -0.738 176.343 177.300 -0.367 0.000 1.268 55 P CA 0.149 63.024 63.100 -0.375 0.000 0.833 55 P CB 0.233 31.677 31.700 -0.427 0.000 1.231 56 Y N 1.205 121.523 120.300 0.030 0.000 2.298 56 Y HA 0.487 5.035 4.550 -0.005 0.000 0.329 56 Y C 0.982 176.916 175.900 0.057 0.000 1.293 56 Y CA -0.172 57.966 58.100 0.063 0.000 1.388 56 Y CB 0.266 38.791 38.460 0.108 0.000 1.309 56 Y HN -0.092 nan 8.280 nan 0.000 0.544 57 N N -1.146 117.717 118.700 0.272 0.000 2.846 57 N HA 0.319 5.056 4.740 -0.004 0.000 0.248 57 N C -1.910 173.717 175.510 0.196 0.000 1.097 57 N CA -0.378 52.786 53.050 0.191 0.000 1.013 57 N CB 1.397 39.944 38.487 0.100 0.000 1.686 57 N HN 0.556 nan 8.380 nan 0.000 0.520 58 T N 3.194 117.866 114.554 0.197 0.000 2.863 58 T HA 0.599 4.947 4.350 -0.004 0.000 0.285 58 T C -2.765 171.965 174.700 0.051 0.000 1.009 58 T CA -1.101 61.081 62.100 0.137 0.000 0.989 58 T CB 1.931 70.862 68.868 0.105 0.000 1.004 58 T HN 0.342 nan 8.240 nan 0.000 0.455 59 P HA 0.265 nan 4.420 nan 0.000 0.276 59 P C -0.731 176.355 177.300 -0.357 0.000 1.230 59 P CA -0.336 62.709 63.100 -0.092 0.000 0.776 59 P CB 0.421 32.194 31.700 0.122 0.000 0.888 60 T N 2.441 116.684 114.554 -0.519 0.000 2.925 60 T HA 0.708 5.055 4.350 -0.004 0.000 0.285 60 T C -0.295 173.892 174.700 -0.854 0.000 1.021 60 T CA -0.161 61.630 62.100 -0.515 0.000 1.042 60 T CB 0.684 69.380 68.868 -0.288 0.000 1.037 60 T HN 0.205 nan 8.240 nan 0.000 0.481 61 F N -0.324 119.553 119.950 -0.122 0.000 2.692 61 F HA 0.750 5.274 4.527 -0.006 0.000 0.320 61 F C -0.344 175.376 175.800 -0.133 0.000 1.123 61 F CA -1.311 56.584 58.000 -0.175 0.000 0.961 61 F CB 1.657 40.496 39.000 -0.269 0.000 1.383 61 F HN 0.783 nan 8.300 nan 0.000 0.483 62 A N 1.600 124.469 122.820 0.083 0.000 2.398 62 A HA 0.876 5.194 4.320 -0.004 0.000 0.301 62 A C -1.134 176.605 177.584 0.257 0.000 1.041 62 A CA -0.596 51.509 52.037 0.113 0.000 0.711 62 A CB 1.084 20.037 19.000 -0.078 0.000 1.240 62 A HN 0.757 nan 8.150 nan 0.000 0.420 63 I N -1.206 119.560 120.570 0.328 0.000 2.957 63 I HA 0.807 4.975 4.170 -0.004 0.000 0.310 63 I C -0.551 175.684 176.117 0.197 0.000 1.063 63 I CA -0.947 60.510 61.300 0.261 0.000 1.033 63 I CB 2.198 40.301 38.000 0.171 0.000 1.230 63 I HN 0.628 nan 8.210 nan 0.000 0.447 70 K N 0.015 120.309 120.400 -0.176 0.000 2.087 70 K HA 0.516 4.834 4.320 -0.004 0.000 0.255 70 K C -0.653 175.844 176.600 -0.172 0.000 0.988 70 K CA -0.508 55.715 56.287 -0.107 0.000 0.915 70 K CB 1.313 33.819 32.500 0.010 0.000 1.043 70 K HN 0.303 nan 8.250 nan 0.000 0.457 71 W N 1.030 122.333 121.300 0.004 0.000 2.283 71 W HA 0.383 5.039 4.660 -0.007 0.000 0.341 71 W C 0.500 177.025 176.519 0.010 0.000 1.206 71 W CA -0.577 56.770 57.345 0.003 0.000 1.294 71 W CB 0.708 30.165 29.460 -0.006 0.000 1.154 71 W HN 0.462 nan 8.180 nan 0.000 0.613 72 R N 2.346 123.015 120.500 0.281 0.000 2.621 72 R HA 0.505 4.843 4.340 -0.004 0.000 0.292 72 R C -0.817 175.589 176.300 0.176 0.000 0.969 72 R CA -0.988 55.219 56.100 0.180 0.000 0.887 72 R CB 1.557 31.937 30.300 0.133 0.000 1.180 72 R HN 0.709 nan 8.270 nan 0.000 0.450 73 M N 4.780 124.453 119.600 0.122 0.000 2.185 73 M HA 0.231 4.709 4.480 -0.004 0.000 0.357 73 M C -1.344 175.012 176.300 0.093 0.000 1.260 73 M CA -0.458 54.884 55.300 0.070 0.000 1.124 73 M CB 0.709 33.305 32.600 -0.006 0.000 1.600 73 M HN 0.496 nan 8.290 nan 0.000 0.467 74 L N 7.755 129.034 121.223 0.093 0.000 2.353 74 L HA 0.536 4.874 4.340 -0.004 0.000 0.270 74 L C -1.389 175.536 176.870 0.092 0.000 1.003 74 L CA -0.072 54.853 54.840 0.143 0.000 0.862 74 L CB 0.828 43.015 42.059 0.213 0.000 1.221 74 L HN 0.681 nan 8.230 nan 0.000 0.430 75 I N 3.502 124.048 120.570 -0.041 0.000 2.342 75 I HA 0.191 4.359 4.170 -0.004 0.000 0.291 75 I C -0.091 175.886 176.117 -0.234 0.000 1.010 75 I CA -0.423 60.696 61.300 -0.302 0.000 1.308 75 I CB 1.243 38.831 38.000 -0.686 0.000 1.400 75 I HN 0.542 nan 8.210 nan 0.000 0.488 76 D N 6.768 127.105 120.400 -0.104 0.000 2.483 76 D HA 0.099 4.736 4.640 -0.004 0.000 0.220 76 D C 0.021 176.318 176.300 -0.004 0.000 1.173 76 D CA -0.112 53.927 54.000 0.066 0.000 0.964 76 D CB 0.058 41.057 40.800 0.332 0.000 1.046 76 D HN 0.210 nan 8.370 nan 0.000 0.517 77 F N 2.031 122.079 119.950 0.163 0.000 2.701 77 F HA 0.282 4.807 4.527 -0.003 0.000 0.295 77 F C 1.993 177.883 175.800 0.150 0.000 1.165 77 F CA -0.274 57.825 58.000 0.165 0.000 1.399 77 F CB -0.034 39.087 39.000 0.201 0.000 0.996 77 F HN 0.253 nan 8.300 nan 0.000 0.513 78 R N 0.028 120.671 120.500 0.238 0.000 2.081 78 R HA -0.191 4.147 4.340 -0.004 0.000 0.235 78 R C 2.136 178.528 176.300 0.153 0.000 1.131 78 R CA 1.556 57.740 56.100 0.139 0.000 0.960 78 R CB -0.148 30.152 30.300 -0.000 0.000 0.856 78 R HN 0.172 nan 8.270 nan 0.000 0.436 79 E N 1.161 121.464 120.200 0.171 0.000 2.047 79 E HA -0.179 4.168 4.350 -0.004 0.000 0.191 79 E C 1.756 178.461 176.600 0.174 0.000 0.987 79 E CA 1.003 57.496 56.400 0.155 0.000 0.799 79 E CB -0.304 29.491 29.700 0.158 0.000 0.752 79 E HN 0.148 nan 8.360 nan 0.000 0.449 80 L N 0.965 122.334 121.223 0.242 0.000 2.127 80 L HA -0.142 4.195 4.340 -0.004 0.000 0.211 80 L C 1.550 178.598 176.870 0.296 0.000 1.089 80 L CA 1.808 56.788 54.840 0.232 0.000 0.757 80 L CB -0.698 41.517 42.059 0.259 0.000 0.899 80 L HN 0.111 nan 8.230 nan 0.000 0.434 81 N N -0.033 118.846 118.700 0.299 0.000 2.188 81 N HA -0.151 4.587 4.740 -0.004 0.000 0.184 81 N C 1.744 177.356 175.510 0.170 0.000 1.018 81 N CA 1.227 54.426 53.050 0.249 0.000 0.858 81 N CB -0.140 38.456 38.487 0.181 0.000 0.989 81 N HN 0.443 nan 8.380 nan 0.000 0.426 82 K N 0.137 120.617 120.400 0.135 0.000 2.148 82 K HA 0.036 4.354 4.320 -0.004 0.000 0.204 82 K C 1.512 178.167 176.600 0.092 0.000 1.050 82 K CA 0.600 56.943 56.287 0.092 0.000 0.942 82 K CB 0.181 32.726 32.500 0.074 0.000 0.724 82 K HN -0.036 nan 8.250 nan 0.000 0.446 83 V N 0.972 120.951 119.914 0.108 0.000 3.608 83 V HA -0.022 4.095 4.120 -0.004 0.000 0.269 83 V C 0.453 176.623 176.094 0.126 0.000 1.245 83 V CA 0.677 63.025 62.300 0.079 0.000 1.138 83 V CB 0.346 32.183 31.823 0.023 0.000 0.841 83 V HN 0.187 nan 8.190 nan 0.000 0.451 84 T N 1.363 116.051 114.554 0.223 0.000 2.832 84 T HA 0.188 4.535 4.350 -0.004 0.000 0.296 84 T C -0.006 174.807 174.700 0.188 0.000 0.968 84 T CA 0.134 62.425 62.100 0.318 0.000 1.107 84 T CB 1.057 70.241 68.868 0.527 0.000 0.916 84 T HN 0.401 nan 8.240 nan 0.000 0.517 85 Q N 2.809 122.686 119.800 0.128 0.000 2.313 85 Q HA 0.273 4.610 4.340 -0.004 0.000 0.266 85 Q C 0.244 176.178 176.000 -0.110 0.000 0.989 85 Q CA 0.176 55.986 55.803 0.011 0.000 0.890 85 Q CB 0.453 29.180 28.738 -0.017 0.000 1.200 85 Q HN 0.860 nan 8.270 nan 0.000 0.396 86 D N 2.421 122.732 120.400 -0.148 0.000 3.641 86 D HA -0.321 4.317 4.640 -0.004 0.000 0.235 86 D C -0.587 175.599 176.300 -0.190 0.000 1.648 86 D CA 1.304 55.129 54.000 -0.292 0.000 1.149 86 D CB -0.901 39.532 40.800 -0.612 0.000 0.742 86 D HN 0.669 nan 8.370 nan 0.000 0.920 87 F N -2.772 117.103 119.950 -0.125 0.000 3.084 87 F HA -0.243 4.281 4.527 -0.004 0.000 0.286 87 F C 1.844 177.577 175.800 -0.111 0.000 0.855 87 F CA 1.406 59.310 58.000 -0.161 0.000 1.091 87 F CB -2.528 36.298 39.000 -0.290 0.000 1.177 87 F HN 0.373 nan 8.300 nan 0.000 0.542 88 T N -0.638 113.929 114.554 0.020 0.000 2.770 88 T HA -0.146 4.201 4.350 -0.004 0.000 0.263 88 T C 1.247 175.963 174.700 0.026 0.000 1.039 88 T CA 1.451 63.560 62.100 0.015 0.000 1.142 88 T CB -0.151 68.708 68.868 -0.014 0.000 0.868 88 T HN 0.459 nan 8.240 nan 0.000 0.435 89 E N 2.640 122.852 120.200 0.020 0.000 2.614 89 E HA 0.105 4.452 4.350 -0.004 0.000 0.321 89 E C 0.745 177.385 176.600 0.066 0.000 1.354 89 E CA 0.159 56.581 56.400 0.037 0.000 1.469 89 E CB -0.973 28.741 29.700 0.023 0.000 1.197 89 E HN 0.788 nan 8.360 nan 0.000 0.497 90 I N -3.697 116.917 120.570 0.073 0.000 4.604 90 I HA 0.169 4.337 4.170 -0.004 0.000 0.384 90 I C -0.197 175.976 176.117 0.094 0.000 1.155 90 I CA -0.394 60.963 61.300 0.095 0.000 1.313 90 I CB 0.466 38.508 38.000 0.070 0.000 2.167 90 I HN -0.053 nan 8.210 nan 0.000 0.704 96 H N 2.309 121.486 119.070 0.178 0.000 3.099 96 H HA 0.408 4.962 4.556 -0.004 0.000 0.342 96 H C -2.786 172.616 175.328 0.123 0.000 1.054 96 H CA -1.278 54.894 56.048 0.206 0.000 1.328 96 H CB 2.269 32.178 29.762 0.244 0.000 1.876 96 H HN 0.091 nan 8.280 nan 0.000 0.495 97 P HA 0.321 nan 4.420 nan 0.000 0.274 97 P C 0.564 177.745 177.300 -0.199 0.000 1.504 97 P CA -0.312 62.671 63.100 -0.195 0.000 1.011 97 P CB 0.906 32.493 31.700 -0.187 0.000 1.366 98 A N 2.984 125.862 122.820 0.097 0.000 2.245 98 A HA -0.102 4.215 4.320 -0.004 0.000 0.217 98 A C 2.123 179.746 177.584 0.065 0.000 1.171 98 A CA 1.827 53.972 52.037 0.180 0.000 0.688 98 A CB -1.034 18.041 19.000 0.125 0.000 0.781 98 A HN 0.573 nan 8.150 nan 0.000 0.479 99 G N -0.398 108.400 108.800 -0.003 0.000 2.421 99 G HA2 -0.068 3.890 3.960 -0.004 0.000 0.217 99 G HA3 -0.068 3.890 3.960 -0.004 0.000 0.217 99 G C 1.342 176.226 174.900 -0.028 0.000 1.143 99 G CA 0.875 45.965 45.100 -0.018 0.000 0.784 99 G HN 0.454 nan 8.290 nan 0.000 0.541 100 L N 1.616 122.812 121.223 -0.045 0.000 2.030 100 L HA -0.221 4.117 4.340 -0.004 0.000 0.222 100 L C 3.063 179.915 176.870 -0.030 0.000 1.082 100 L CA 2.509 57.324 54.840 -0.040 0.000 0.785 100 L CB -0.618 41.417 42.059 -0.040 0.000 0.895 100 L HN 0.257 nan 8.230 nan 0.000 0.439 101 A N -1.635 121.189 122.820 0.008 0.000 2.076 101 A HA -0.180 4.138 4.320 -0.004 0.000 0.220 101 A C 2.122 179.654 177.584 -0.087 0.000 1.160 101 A CA 1.604 53.622 52.037 -0.031 0.000 0.653 101 A CB -0.464 18.544 19.000 0.013 0.000 0.801 101 A HN 0.457 nan 8.150 nan 0.000 0.455 102 K N 0.094 120.460 120.400 -0.058 0.000 2.361 102 K HA 0.063 4.380 4.320 -0.004 0.000 0.196 102 K C 0.064 176.617 176.600 -0.078 0.000 1.039 102 K CA 0.194 56.447 56.287 -0.057 0.000 1.001 102 K CB 0.048 32.531 32.500 -0.028 0.000 0.795 102 K HN 0.270 nan 8.250 nan 0.000 0.495 103 K N 1.493 121.837 120.400 -0.093 0.000 2.414 103 K HA -0.003 4.314 4.320 -0.004 0.000 0.272 103 K C 1.208 177.726 176.600 -0.135 0.000 0.993 103 K CA 0.220 56.451 56.287 -0.094 0.000 0.964 103 K CB 0.785 33.234 32.500 -0.085 0.000 0.925 103 K HN 0.032 nan 8.250 nan 0.000 0.487 104 R N 1.700 122.139 120.500 -0.102 0.000 2.092 104 R HA -0.074 4.263 4.340 -0.004 0.000 0.231 104 R C 0.329 176.537 176.300 -0.154 0.000 1.119 104 R CA 1.271 57.318 56.100 -0.089 0.000 0.970 104 R CB 0.368 30.646 30.300 -0.035 0.000 0.864 104 R HN 0.521 nan 8.270 nan 0.000 0.440 105 R N 0.072 120.412 120.500 -0.266 0.000 2.626 105 R HA 0.402 4.740 4.340 -0.004 0.000 0.274 105 R C -1.716 174.335 176.300 -0.415 0.000 1.031 105 R CA -0.583 55.204 56.100 -0.522 0.000 0.898 105 R CB 1.447 31.327 30.300 -0.700 0.000 1.222 105 R HN 0.080 nan 8.270 nan 0.000 0.455 106 I N 2.741 123.049 120.570 -0.436 0.000 2.499 106 I HA 0.286 4.453 4.170 -0.004 0.000 0.288 106 I C -0.634 175.337 176.117 -0.242 0.000 1.048 106 I CA -0.841 60.331 61.300 -0.213 0.000 1.062 106 I CB 2.585 40.501 38.000 -0.139 0.000 1.238 106 I HN 0.540 nan 8.210 nan 0.000 0.426 107 T N 5.492 119.974 114.554 -0.120 0.000 2.758 107 T HA 0.438 4.786 4.350 -0.004 0.000 0.285 107 T C -0.166 174.376 174.700 -0.264 0.000 0.981 107 T CA -0.431 61.559 62.100 -0.182 0.000 0.965 107 T CB 1.586 70.414 68.868 -0.066 0.000 0.927 107 T HN 0.185 nan 8.240 nan 0.000 0.448 108 V N 5.650 125.297 119.914 -0.444 0.000 2.370 108 V HA 0.483 4.600 4.120 -0.004 0.000 0.283 108 V C -0.141 175.685 176.094 -0.446 0.000 1.023 108 V CA -0.758 61.234 62.300 -0.515 0.000 0.857 108 V CB 1.033 32.278 31.823 -0.963 0.000 0.985 108 V HN 0.723 nan 8.190 nan 0.000 0.443 109 L N 3.311 124.370 121.223 -0.275 0.000 2.346 109 L HA 0.558 4.896 4.340 -0.004 0.000 0.274 109 L C -0.451 176.395 176.870 -0.039 0.000 1.007 109 L CA -0.692 54.020 54.840 -0.213 0.000 0.818 109 L CB 2.184 44.056 42.059 -0.312 0.000 1.284 109 L HN 0.587 nan 8.230 nan 0.000 0.424 110 D N 1.554 122.005 120.400 0.083 0.000 2.339 110 D HA 0.214 4.852 4.640 -0.004 0.000 0.241 110 D C 0.431 176.818 176.300 0.146 0.000 1.183 110 D CA -0.345 53.728 54.000 0.122 0.000 0.859 110 D CB 1.491 42.380 40.800 0.149 0.000 1.067 110 D HN 0.278 nan 8.370 nan 0.000 0.484 111 V N 2.202 122.107 119.914 -0.013 0.000 3.177 111 V HA 0.438 4.555 4.120 -0.004 0.000 0.342 111 V C 1.599 177.359 176.094 -0.557 0.000 1.379 111 V CA 0.379 62.596 62.300 -0.138 0.000 1.191 111 V CB 0.235 32.003 31.823 -0.091 0.000 1.167 111 V HN 0.502 nan 8.190 nan 0.000 0.471 112 G N 0.631 109.099 108.800 -0.553 0.000 2.448 112 G HA2 -0.188 3.769 3.960 -0.004 0.000 0.219 112 G HA3 -0.188 3.769 3.960 -0.004 0.000 0.219 112 G C 1.051 175.336 174.900 -1.024 0.000 1.127 112 G CA 1.069 45.648 45.100 -0.869 0.000 0.766 112 G HN 0.554 nan 8.290 nan 0.000 0.552 113 D N 1.052 120.994 120.400 -0.763 0.000 2.219 113 D HA -0.024 4.614 4.640 -0.004 0.000 0.205 113 D C 2.747 178.582 176.300 -0.775 0.000 0.970 113 D CA 0.978 54.485 54.000 -0.821 0.000 0.851 113 D CB -0.224 40.327 40.800 -0.415 0.000 0.943 113 D HN 0.340 nan 8.370 nan 0.000 0.488 114 A N 0.682 123.102 122.820 -0.665 0.000 1.972 114 A HA -0.210 4.108 4.320 -0.004 0.000 0.219 114 A C 1.775 179.012 177.584 -0.578 0.000 1.169 114 A CA 0.907 52.652 52.037 -0.487 0.000 0.635 114 A CB -0.905 17.856 19.000 -0.399 0.000 0.810 114 A HN 0.165 nan 8.150 nan 0.000 0.446 115 Y N -0.665 119.107 120.300 -0.881 0.000 2.315 115 Y HA -0.183 4.364 4.550 -0.004 0.000 0.288 115 Y C 1.756 177.584 175.900 -0.120 0.000 1.154 115 Y CA 0.253 57.952 58.100 -0.669 0.000 1.229 115 Y CB -1.180 36.994 38.460 -0.476 0.000 0.980 115 Y HN 0.374 nan 8.280 nan 0.000 0.540 116 F N -0.067 119.935 119.950 0.087 0.000 2.664 116 F HA -0.107 4.417 4.527 -0.005 0.000 0.297 116 F C 2.248 178.114 175.800 0.111 0.000 1.164 116 F CA 0.612 58.680 58.000 0.115 0.000 1.472 116 F CB -1.489 37.561 39.000 0.084 0.000 1.108 116 F HN 0.072 nan 8.300 nan 0.000 0.596 117 S N -1.161 114.706 115.700 0.279 0.000 2.524 117 S HA 0.190 4.657 4.470 -0.004 0.000 0.216 117 S C 0.599 175.345 174.600 0.243 0.000 0.987 117 S CA -0.015 58.330 58.200 0.240 0.000 0.909 117 S CB -0.235 63.110 63.200 0.242 0.000 0.781 117 S HN 0.197 nan 8.310 nan 0.000 0.521 118 I N 2.902 123.636 120.570 0.275 0.000 2.354 118 I HA 0.426 4.593 4.170 -0.004 0.000 0.292 118 I C -2.806 173.439 176.117 0.213 0.000 0.989 118 I CA -2.779 58.670 61.300 0.247 0.000 1.188 118 I CB 2.036 40.215 38.000 0.298 0.000 1.342 118 I HN -0.067 nan 8.210 nan 0.000 0.457 119 P HA 0.161 nan 4.420 nan 0.000 0.274 119 P C -0.947 176.442 177.300 0.149 0.000 1.231 119 P CA -0.416 62.770 63.100 0.142 0.000 0.790 119 P CB 0.765 32.525 31.700 0.100 0.000 0.951 120 L N 2.609 123.915 121.223 0.139 0.000 2.317 120 L HA 0.350 4.688 4.340 -0.004 0.000 0.281 120 L C 0.009 176.962 176.870 0.138 0.000 1.024 120 L CA -0.704 54.225 54.840 0.148 0.000 0.810 120 L CB 0.474 42.608 42.059 0.126 0.000 1.240 120 L HN 0.409 nan 8.230 nan 0.000 0.427 121 H N 4.087 123.221 119.070 0.107 0.000 3.157 121 H HA -0.047 4.507 4.556 -0.004 0.000 0.299 121 H C 0.877 176.263 175.328 0.097 0.000 0.961 121 H CA 1.210 57.319 56.048 0.102 0.000 1.428 121 H CB 0.831 30.659 29.762 0.110 0.000 1.459 121 H HN 0.903 nan 8.280 nan 0.000 0.566 122 E N 3.291 123.364 120.200 -0.212 0.000 2.233 122 E HA -0.263 4.084 4.350 -0.004 0.000 0.199 122 E C 0.358 177.001 176.600 0.071 0.000 1.004 122 E CA 1.661 58.020 56.400 -0.070 0.000 0.819 122 E CB 0.113 29.727 29.700 -0.142 0.000 0.738 122 E HN 0.596 nan 8.360 nan 0.000 0.478 123 D N -0.479 120.120 120.400 0.332 0.000 2.277 123 D HA -0.038 4.600 4.640 -0.004 0.000 0.208 123 D C 1.204 177.586 176.300 0.137 0.000 0.962 123 D CA 0.534 54.682 54.000 0.247 0.000 0.865 123 D CB -0.101 40.892 40.800 0.322 0.000 0.939 123 D HN 0.235 nan 8.370 nan 0.000 0.510 124 F N 1.870 121.851 119.950 0.051 0.000 2.619 124 F HA 0.089 4.614 4.527 -0.004 0.000 0.293 124 F C 2.044 177.736 175.800 -0.181 0.000 1.119 124 F CA 0.157 58.138 58.000 -0.032 0.000 1.445 124 F CB 0.230 39.242 39.000 0.019 0.000 1.119 124 F HN -0.228 nan 8.300 nan 0.000 0.573 125 R N 1.045 121.503 120.500 -0.069 0.000 2.119 125 R HA -0.171 4.167 4.340 -0.004 0.000 0.246 125 R C -0.612 175.558 176.300 -0.217 0.000 1.146 125 R CA 1.778 57.815 56.100 -0.106 0.000 0.962 125 R CB -2.731 27.559 30.300 -0.016 0.000 0.863 125 R HN 0.312 nan 8.270 nan 0.000 0.442 126 P HA -0.152 nan 4.420 nan 0.000 0.221 126 P C 0.666 177.795 177.300 -0.285 0.000 1.145 126 P CA 1.333 64.267 63.100 -0.276 0.000 0.795 126 P CB -0.203 31.325 31.700 -0.286 0.000 0.775 127 Y N 0.455 120.477 120.300 -0.464 0.000 2.583 127 Y HA 0.005 4.552 4.550 -0.004 0.000 0.293 127 Y C 2.220 177.921 175.900 -0.333 0.000 1.157 127 Y CA 1.006 58.706 58.100 -0.666 0.000 1.315 127 Y CB -1.540 36.274 38.460 -1.076 0.000 1.021 127 Y HN 0.088 nan 8.280 nan 0.000 0.536 128 T N -2.536 111.983 114.554 -0.059 0.000 3.188 128 T HA 0.490 4.838 4.350 -0.004 0.000 0.250 128 T C 0.865 175.852 174.700 0.478 0.000 1.077 128 T CA -0.016 62.225 62.100 0.235 0.000 0.967 128 T CB -0.577 68.408 68.868 0.195 0.000 1.006 128 T HN 0.183 nan 8.240 nan 0.000 0.552 129 A N 1.820 124.810 122.820 0.284 0.000 2.540 129 A HA 0.533 4.850 4.320 -0.004 0.000 0.239 129 A C -0.040 177.739 177.584 0.325 0.000 1.061 129 A CA -0.394 51.769 52.037 0.211 0.000 0.758 129 A CB -0.510 18.568 19.000 0.129 0.000 0.991 129 A HN 0.786 nan 8.150 nan 0.000 0.502 130 F N -0.727 119.313 119.950 0.150 0.000 2.643 130 F HA 0.828 5.353 4.527 -0.005 0.000 0.314 130 F C -0.330 175.506 175.800 0.060 0.000 1.096 130 F CA -0.829 57.222 58.000 0.085 0.000 0.953 130 F CB 1.434 40.473 39.000 0.066 0.000 1.345 130 F HN 0.352 nan 8.300 nan 0.000 0.468 131 T N 2.750 117.436 114.554 0.221 0.000 2.861 131 T HA 0.571 4.918 4.350 -0.004 0.000 0.287 131 T C -0.835 173.941 174.700 0.127 0.000 1.003 131 T CA -0.595 61.551 62.100 0.076 0.000 0.977 131 T CB 1.611 70.477 68.868 -0.003 0.000 0.996 131 T HN 0.596 nan 8.240 nan 0.000 0.448 132 L N 5.297 126.580 121.223 0.099 0.000 2.272 132 L HA 0.433 4.771 4.340 -0.004 0.000 0.289 132 L C -1.823 175.044 176.870 -0.005 0.000 1.032 132 L CA -2.032 52.852 54.840 0.074 0.000 0.810 132 L CB 1.303 43.439 42.059 0.128 0.000 1.205 132 L HN 0.363 nan 8.230 nan 0.000 0.422 133 P HA 0.207 nan 4.420 nan 0.000 0.279 133 P C -0.919 176.349 177.300 -0.053 0.000 1.282 133 P CA -0.398 62.669 63.100 -0.055 0.000 0.788 133 P CB 1.310 32.968 31.700 -0.069 0.000 1.139 134 S N -1.710 113.957 115.700 -0.055 0.000 2.541 134 S HA 0.368 4.835 4.470 -0.004 0.000 0.280 134 S C -0.333 174.237 174.600 -0.049 0.000 1.112 134 S CA -0.866 57.303 58.200 -0.051 0.000 0.925 134 S CB 0.706 63.878 63.200 -0.047 0.000 1.067 134 S HN 0.196 nan 8.310 nan 0.000 0.479 135 V N 3.239 123.125 119.914 -0.046 0.000 2.694 135 V HA 0.118 4.235 4.120 -0.004 0.000 0.306 135 V C 1.340 177.414 176.094 -0.033 0.000 1.054 135 V CA 0.787 63.063 62.300 -0.039 0.000 1.161 135 V CB -0.206 31.597 31.823 -0.034 0.000 0.916 135 V HN 1.174 nan 8.190 nan 0.000 0.490 136 N N 3.695 122.377 118.700 -0.029 0.000 2.681 136 N HA -0.252 4.486 4.740 -0.004 0.000 0.250 136 N C 0.576 176.067 175.510 -0.032 0.000 1.133 136 N CA 1.111 54.145 53.050 -0.026 0.000 0.732 136 N CB -1.274 37.201 38.487 -0.021 0.000 1.107 136 N HN 0.919 nan 8.380 nan 0.000 0.559 137 N N -2.679 115.998 118.700 -0.039 0.000 2.696 137 N HA -0.267 4.471 4.740 -0.004 0.000 0.249 137 N C 1.055 176.542 175.510 -0.039 0.000 1.090 137 N CA 1.029 54.053 53.050 -0.043 0.000 0.716 137 N CB -1.365 37.096 38.487 -0.044 0.000 1.020 137 N HN 0.660 nan 8.380 nan 0.000 0.548 138 A N 0.029 122.828 122.820 -0.036 0.000 2.024 138 A HA -0.176 4.142 4.320 -0.004 0.000 0.220 138 A C 1.017 178.579 177.584 -0.037 0.000 1.164 138 A CA 1.838 53.855 52.037 -0.033 0.000 0.643 138 A CB 0.059 19.041 19.000 -0.030 0.000 0.806 138 A HN 0.626 nan 8.150 nan 0.000 0.451 139 E N -1.320 118.855 120.200 -0.042 0.000 2.413 139 E HA 0.513 4.860 4.350 -0.004 0.000 0.277 139 E C -3.309 173.258 176.600 -0.055 0.000 0.958 139 E CA -2.424 53.948 56.400 -0.047 0.000 0.779 139 E CB 0.354 30.026 29.700 -0.047 0.000 1.278 139 E HN -0.049 nan 8.360 nan 0.000 0.456 140 P HA 0.124 nan 4.420 nan 0.000 0.270 140 P C 0.025 177.278 177.300 -0.078 0.000 1.227 140 P CA 0.140 63.198 63.100 -0.070 0.000 0.788 140 P CB 0.306 31.961 31.700 -0.075 0.000 0.926 141 G N 0.948 109.698 108.800 -0.083 0.000 2.441 141 G HA2 0.134 4.091 3.960 -0.004 0.000 0.243 141 G HA3 0.134 4.091 3.960 -0.004 0.000 0.243 141 G C -0.518 174.308 174.900 -0.122 0.000 1.281 141 G CA -0.340 44.708 45.100 -0.087 0.000 0.854 141 G HN 0.389 nan 8.290 nan 0.000 0.560 142 K N 1.882 122.207 120.400 -0.125 0.000 2.267 142 K HA 0.222 4.540 4.320 -0.004 0.000 0.282 142 K C 0.285 176.693 176.600 -0.321 0.000 1.078 142 K CA -0.345 55.806 56.287 -0.227 0.000 0.903 142 K CB 0.400 32.812 32.500 -0.148 0.000 1.111 142 K HN 0.485 nan 8.250 nan 0.000 0.475 143 R N 3.406 123.635 120.500 -0.451 0.000 2.474 143 R HA 0.355 4.692 4.340 -0.004 0.000 0.295 143 R C -0.889 174.965 176.300 -0.743 0.000 0.980 143 R CA -0.658 55.161 56.100 -0.468 0.000 0.934 143 R CB 1.002 31.128 30.300 -0.290 0.000 1.101 143 R HN 0.468 nan 8.270 nan 0.000 0.469 144 Y N 1.383 121.261 120.300 -0.705 0.000 2.609 144 Y HA 0.590 5.137 4.550 -0.005 0.000 0.342 144 Y C 0.182 175.701 175.900 -0.635 0.000 1.058 144 Y CA -1.194 56.469 58.100 -0.729 0.000 1.055 144 Y CB 2.023 39.896 38.460 -0.979 0.000 1.292 144 Y HN 0.480 nan 8.280 nan 0.000 0.476 145 I N -2.048 118.443 120.570 -0.132 0.000 2.894 145 I HA 0.560 4.728 4.170 -0.004 0.000 0.302 145 I C -1.874 174.299 176.117 0.093 0.000 1.188 145 I CA -1.252 60.075 61.300 0.046 0.000 1.014 145 I CB 2.301 40.310 38.000 0.016 0.000 1.242 145 I HN 0.410 nan 8.210 nan 0.000 0.430 146 Y N 2.452 122.826 120.300 0.124 0.000 2.304 146 Y HA 0.395 4.942 4.550 -0.005 0.000 0.327 146 Y C 1.096 177.017 175.900 0.035 0.000 1.209 146 Y CA -0.100 58.058 58.100 0.096 0.000 1.299 146 Y CB 1.449 39.982 38.460 0.121 0.000 1.249 146 Y HN 0.489 nan 8.280 nan 0.000 0.519 147 K N 1.537 122.039 120.400 0.171 0.000 2.373 147 K HA 0.215 4.533 4.320 -0.004 0.000 0.200 147 K C -0.481 176.207 176.600 0.147 0.000 1.054 147 K CA 0.317 56.668 56.287 0.107 0.000 1.065 147 K CB 0.634 33.160 32.500 0.044 0.000 0.886 147 K HN 0.460 nan 8.250 nan 0.000 0.546 148 V N -2.161 117.894 119.914 0.235 0.000 3.158 148 V HA 0.434 4.551 4.120 -0.004 0.000 0.311 148 V C -0.209 176.069 176.094 0.308 0.000 1.181 148 V CA -1.373 61.087 62.300 0.267 0.000 1.054 148 V CB 1.383 33.388 31.823 0.303 0.000 1.085 148 V HN -0.067 nan 8.190 nan 0.000 0.446 149 L N 3.494 124.882 121.223 0.276 0.000 2.628 149 L HA 0.236 4.574 4.340 -0.004 0.000 0.274 149 L C -2.006 175.013 176.870 0.249 0.000 1.209 149 L CA -0.726 54.231 54.840 0.195 0.000 0.930 149 L CB 0.215 42.320 42.059 0.078 0.000 1.183 149 L HN 0.567 nan 8.230 nan 0.000 0.492 150 P HA 0.170 nan 4.420 nan 0.000 0.288 150 P C -1.439 175.963 177.300 0.170 0.000 1.267 150 P CA -0.854 62.088 63.100 -0.264 0.000 0.815 150 P CB 1.239 32.302 31.700 -1.062 0.000 0.989 151 Q N 1.263 121.298 119.800 0.392 0.000 2.337 151 Q HA 0.455 4.792 4.340 -0.004 0.000 0.270 151 Q C 1.373 177.626 176.000 0.423 0.000 1.002 151 Q CA 0.414 56.465 55.803 0.412 0.000 0.888 151 Q CB -0.404 28.508 28.738 0.291 0.000 1.222 151 Q HN 0.862 nan 8.270 nan 0.000 0.400 152 G N 0.143 109.186 108.800 0.404 0.000 2.213 152 G HA2 -0.255 3.702 3.960 -0.004 0.000 0.236 152 G HA3 -0.255 3.702 3.960 -0.004 0.000 0.236 152 G C -0.724 174.435 174.900 0.433 0.000 0.991 152 G CA -0.277 45.097 45.100 0.456 0.000 0.629 152 G HN 0.637 nan 8.290 nan 0.000 0.517 153 W N 3.313 124.609 121.300 -0.006 0.000 2.365 153 W HA 0.614 5.271 4.660 -0.005 0.000 0.316 153 W C 1.554 177.968 176.519 -0.175 0.000 1.164 153 W CA -0.760 56.459 57.345 -0.211 0.000 1.204 153 W CB 0.925 30.116 29.460 -0.447 0.000 1.213 153 W HN 0.215 nan 8.180 nan 0.000 0.539 154 K N 2.839 122.898 120.400 -0.568 0.000 2.283 154 K HA -0.026 4.292 4.320 -0.004 0.000 0.202 154 K C 1.556 177.473 176.600 -1.138 0.000 1.048 154 K CA 1.569 57.493 56.287 -0.605 0.000 0.948 154 K CB -0.386 31.900 32.500 -0.355 0.000 0.742 154 K HN 0.617 nan 8.250 nan 0.000 0.458 155 G N 0.634 108.041 108.800 -2.321 0.000 2.511 155 G HA2 -0.124 3.834 3.960 -0.004 0.000 0.217 155 G HA3 -0.124 3.834 3.960 -0.004 0.000 0.217 155 G C 1.224 175.210 174.900 -1.523 0.000 1.133 155 G CA 0.308 43.640 45.100 -2.947 0.000 0.792 155 G HN 0.308 nan 8.290 nan 0.000 0.539 156 S N 1.678 116.815 115.700 -0.938 0.000 2.343 156 S HA -0.065 4.402 4.470 -0.004 0.000 0.219 156 S C 0.292 174.449 174.600 -0.738 0.000 1.033 156 S CA 1.484 59.264 58.200 -0.701 0.000 1.014 156 S CB -0.814 61.911 63.200 -0.792 0.000 0.915 156 S HN 0.371 nan 8.310 nan 0.000 0.435 157 P HA -0.081 nan 4.420 nan 0.000 0.218 157 P C 1.222 178.484 177.300 -0.062 0.000 1.148 157 P CA 1.555 64.575 63.100 -0.133 0.000 0.822 157 P CB -0.098 31.629 31.700 0.046 0.000 0.784 158 A N 0.214 122.918 122.820 -0.193 0.000 1.873 158 A HA -0.102 4.216 4.320 -0.004 0.000 0.215 158 A C 2.343 179.919 177.584 -0.013 0.000 1.186 158 A CA 1.241 53.236 52.037 -0.070 0.000 0.616 158 A CB -1.470 17.511 19.000 -0.032 0.000 0.823 158 A HN 0.124 nan 8.150 nan 0.000 0.442 159 I N -1.968 118.547 120.570 -0.091 0.000 2.830 159 I HA -0.129 4.038 4.170 -0.004 0.000 0.263 159 I C 2.005 178.193 176.117 0.119 0.000 1.230 159 I CA 0.953 62.270 61.300 0.029 0.000 1.480 159 I CB -0.111 37.896 38.000 0.013 0.000 1.095 159 I HN 0.450 nan 8.210 nan 0.000 0.455 160 F N 1.672 121.579 119.950 -0.071 0.000 2.776 160 F HA -0.077 4.448 4.527 -0.004 0.000 0.300 160 F C 2.516 178.345 175.800 0.050 0.000 1.116 160 F CA 0.168 58.176 58.000 0.013 0.000 1.375 160 F CB 0.061 39.078 39.000 0.030 0.000 1.109 160 F HN 0.090 nan 8.300 nan 0.000 0.585 161 Q N -0.410 119.405 119.800 0.025 0.000 2.133 161 Q HA -0.369 3.968 4.340 -0.004 0.000 0.208 161 Q C 1.748 177.679 176.000 -0.115 0.000 0.991 161 Q CA 2.417 58.201 55.803 -0.033 0.000 0.867 161 Q CB -1.054 27.701 28.738 0.027 0.000 0.911 161 Q HN 0.583 nan 8.270 nan 0.000 0.417 162 H N 0.747 119.729 119.070 -0.147 0.000 2.321 162 H HA -0.044 4.510 4.556 -0.004 0.000 0.300 162 H C 1.799 176.989 175.328 -0.230 0.000 1.087 162 H CA 2.488 58.450 56.048 -0.142 0.000 1.319 162 H CB -0.381 29.330 29.762 -0.085 0.000 1.379 162 H HN 0.342 nan 8.280 nan 0.000 0.501 163 T N 0.322 114.593 114.554 -0.472 0.000 2.720 163 T HA -0.206 4.141 4.350 -0.004 0.000 0.268 163 T C 2.021 176.327 174.700 -0.657 0.000 1.037 163 T CA 1.663 63.398 62.100 -0.608 0.000 1.144 163 T CB -0.315 68.089 68.868 -0.773 0.000 0.864 163 T HN 0.265 nan 8.240 nan 0.000 0.444 164 M N 1.008 120.140 119.600 -0.781 0.000 2.132 164 M HA 0.073 4.550 4.480 -0.004 0.000 0.263 164 M C 2.197 178.344 176.300 -0.255 0.000 1.065 164 M CA 1.434 56.482 55.300 -0.421 0.000 1.122 164 M CB -0.306 32.156 32.600 -0.231 0.000 1.365 164 M HN -0.009 nan 8.290 nan 0.000 0.411 165 R N -0.506 119.836 120.500 -0.264 0.000 2.091 165 R HA -0.174 4.163 4.340 -0.004 0.000 0.238 165 R C 1.927 178.106 176.300 -0.202 0.000 1.136 165 R CA 1.587 57.574 56.100 -0.188 0.000 0.959 165 R CB -0.285 29.922 30.300 -0.154 0.000 0.856 165 R HN 0.455 nan 8.270 nan 0.000 0.437 166 Q N -0.165 119.444 119.800 -0.319 0.000 2.368 166 Q HA -0.105 4.233 4.340 -0.004 0.000 0.210 166 Q C 1.827 177.749 176.000 -0.131 0.000 0.982 166 Q CA 1.144 56.800 55.803 -0.243 0.000 0.884 166 Q CB 0.269 28.824 28.738 -0.306 0.000 0.933 166 Q HN 0.311 nan 8.270 nan 0.000 0.460 167 V N -0.699 119.141 119.914 -0.122 0.000 2.911 167 V HA -0.041 4.077 4.120 -0.004 0.000 0.237 167 V C 2.082 178.158 176.094 -0.030 0.000 1.156 167 V CA 0.368 62.630 62.300 -0.064 0.000 1.180 167 V CB -0.182 31.598 31.823 -0.072 0.000 0.932 167 V HN 0.156 nan 8.190 nan 0.000 0.483 168 L N 0.409 121.595 121.223 -0.062 0.000 2.156 168 L HA -0.114 4.223 4.340 -0.004 0.000 0.208 168 L C 2.491 179.383 176.870 0.036 0.000 1.095 168 L CA 1.841 56.661 54.840 -0.034 0.000 0.770 168 L CB -0.489 41.526 42.059 -0.074 0.000 0.914 168 L HN 0.467 nan 8.230 nan 0.000 0.439 169 E N 0.717 120.917 120.200 -0.000 0.000 2.077 169 E HA -0.199 4.148 4.350 -0.004 0.000 0.193 169 E C -0.491 176.128 176.600 0.031 0.000 0.989 169 E CA 1.312 57.717 56.400 0.008 0.000 0.800 169 E CB -0.460 29.231 29.700 -0.016 0.000 0.746 169 E HN 0.308 nan 8.360 nan 0.000 0.452 170 P HA -0.115 nan 4.420 nan 0.000 0.213 170 P C 1.103 178.445 177.300 0.070 0.000 1.170 170 P CA 0.950 64.074 63.100 0.041 0.000 0.889 170 P CB -0.227 31.498 31.700 0.041 0.000 0.782 171 F N 0.672 120.594 119.950 -0.046 0.000 2.250 171 F HA -0.183 4.342 4.527 -0.004 0.000 0.301 171 F C 2.096 177.864 175.800 -0.054 0.000 1.077 171 F CA 1.468 59.438 58.000 -0.049 0.000 1.348 171 F CB -0.266 38.702 39.000 -0.053 0.000 1.040 171 F HN -0.251 nan 8.300 nan 0.000 0.509 172 R N 0.112 120.730 120.500 0.196 0.000 2.073 172 R HA -0.134 4.204 4.340 -0.004 0.000 0.229 172 R C 2.392 178.683 176.300 -0.016 0.000 1.120 172 R CA 1.375 57.533 56.100 0.098 0.000 0.967 172 R CB -0.384 29.957 30.300 0.068 0.000 0.862 172 R HN 0.248 nan 8.270 nan 0.000 0.436 173 K N 0.802 121.187 120.400 -0.025 0.000 2.097 173 K HA -0.084 4.234 4.320 -0.004 0.000 0.206 173 K C 1.727 178.273 176.600 -0.091 0.000 1.049 173 K CA 1.476 57.735 56.287 -0.048 0.000 0.933 173 K CB -0.045 32.434 32.500 -0.034 0.000 0.717 173 K HN 0.139 nan 8.250 nan 0.000 0.442 174 A N 0.969 123.702 122.820 -0.144 0.000 2.239 174 A HA -0.016 4.301 4.320 -0.004 0.000 0.209 174 A C 0.073 177.498 177.584 -0.264 0.000 1.171 174 A CA 0.558 52.470 52.037 -0.208 0.000 0.768 174 A CB -0.025 18.812 19.000 -0.272 0.000 0.790 174 A HN 0.402 nan 8.150 nan 0.000 0.478 175 N N -0.545 118.011 118.700 -0.240 0.000 2.700 175 N HA 0.102 4.839 4.740 -0.004 0.000 0.242 175 N C -0.454 174.995 175.510 -0.102 0.000 1.541 175 N CA -0.150 52.776 53.050 -0.206 0.000 0.764 175 N CB 0.866 39.157 38.487 -0.327 0.000 1.319 175 N HN 0.299 nan 8.380 nan 0.000 0.518 176 K N 0.175 120.528 120.400 -0.078 0.000 2.515 176 K HA -0.086 4.231 4.320 -0.004 0.000 0.196 176 K C 1.258 177.834 176.600 -0.039 0.000 1.038 176 K CA 0.933 57.191 56.287 -0.049 0.000 0.967 176 K CB 0.230 32.703 32.500 -0.044 0.000 0.780 176 K HN 0.393 nan 8.250 nan 0.000 0.483 177 D N 0.133 120.507 120.400 -0.044 0.000 2.271 177 D HA -0.055 4.582 4.640 -0.004 0.000 0.206 177 D C 0.558 176.844 176.300 -0.024 0.000 0.967 177 D CA 0.233 54.214 54.000 -0.032 0.000 0.867 177 D CB -0.020 40.761 40.800 -0.032 0.000 0.960 177 D HN -0.142 nan 8.370 nan 0.000 0.509 178 V N 1.632 121.532 119.914 -0.023 0.000 2.567 178 V HA 0.251 4.368 4.120 -0.004 0.000 0.289 178 V C 0.541 176.630 176.094 -0.009 0.000 1.049 178 V CA -0.671 61.624 62.300 -0.008 0.000 0.969 178 V CB 1.887 33.714 31.823 0.007 0.000 0.995 178 V HN 0.042 nan 8.190 nan 0.000 0.471 179 I N 5.301 125.858 120.570 -0.022 0.000 2.321 179 I HA 0.415 4.582 4.170 -0.004 0.000 0.291 179 I C -0.881 175.201 176.117 -0.058 0.000 0.998 179 I CA -0.288 60.985 61.300 -0.045 0.000 1.227 179 I CB 1.379 39.340 38.000 -0.065 0.000 1.368 179 I HN 0.442 nan 8.210 nan 0.000 0.466 180 I N 8.384 128.916 120.570 -0.062 0.000 2.405 180 I HA 0.370 4.537 4.170 -0.004 0.000 0.280 180 I C -0.129 175.909 176.117 -0.132 0.000 1.027 180 I CA -0.220 61.024 61.300 -0.093 0.000 1.161 180 I CB 1.014 38.970 38.000 -0.073 0.000 1.300 180 I HN 0.389 nan 8.210 nan 0.000 0.463 181 I N 3.259 123.715 120.570 -0.189 0.000 2.785 181 I HA 0.618 4.785 4.170 -0.004 0.000 0.302 181 I C -1.442 174.469 176.117 -0.343 0.000 1.069 181 I CA -0.656 60.472 61.300 -0.287 0.000 1.045 181 I CB 2.230 39.983 38.000 -0.412 0.000 1.236 181 I HN 0.620 nan 8.210 nan 0.000 0.429 182 Q N 3.772 123.361 119.800 -0.351 0.000 2.312 182 Q HA 0.458 4.795 4.340 -0.004 0.000 0.263 182 Q C -2.302 173.516 176.000 -0.303 0.000 0.995 182 Q CA -0.623 55.042 55.803 -0.230 0.000 0.853 182 Q CB 2.069 30.779 28.738 -0.046 0.000 1.300 182 Q HN 0.704 nan 8.270 nan 0.000 0.448 183 Y N 4.600 124.950 120.300 0.082 0.000 2.349 183 Y HA 0.291 4.839 4.550 -0.004 0.000 0.324 183 Y C 0.497 176.466 175.900 0.114 0.000 1.005 183 Y CA -0.727 57.426 58.100 0.088 0.000 1.240 183 Y CB 1.157 39.663 38.460 0.078 0.000 1.117 183 Y HN 0.807 nan 8.280 nan 0.000 0.463 184 M N 0.045 119.808 119.600 0.272 0.000 7.319 184 M HA -0.370 4.108 4.480 -0.004 0.000 0.311 184 M C 0.362 176.825 176.300 0.273 0.000 0.480 184 M CA 1.703 57.145 55.300 0.236 0.000 1.311 184 M CB -1.230 31.517 32.600 0.246 0.000 0.421 184 M HN 0.628 nan 8.290 nan 0.000 0.799 185 D N 1.005 121.568 120.400 0.273 0.000 2.336 185 D HA 0.191 4.829 4.640 -0.004 0.000 0.229 185 D C -0.292 176.079 176.300 0.119 0.000 1.061 185 D CA 0.507 54.610 54.000 0.173 0.000 0.875 185 D CB -0.079 40.815 40.800 0.156 0.000 0.904 185 D HN 0.255 nan 8.370 nan 0.000 0.525 186 D N 0.123 120.630 120.400 0.179 0.000 2.198 186 D HA 0.310 4.947 4.640 -0.004 0.000 0.247 186 D C -0.374 175.962 176.300 0.061 0.000 1.010 186 D CA -0.456 53.627 54.000 0.138 0.000 0.880 186 D CB 1.989 42.929 40.800 0.233 0.000 1.209 186 D HN -0.135 nan 8.370 nan 0.000 0.451 187 I N 2.778 123.340 120.570 -0.013 0.000 2.447 187 I HA 0.271 4.438 4.170 -0.004 0.000 0.287 187 I C -1.291 174.758 176.117 -0.114 0.000 1.023 187 I CA -0.638 60.619 61.300 -0.072 0.000 1.083 187 I CB 1.094 39.047 38.000 -0.079 0.000 1.245 187 I HN 0.250 nan 8.210 nan 0.000 0.434 188 L N 8.087 129.241 121.223 -0.115 0.000 2.272 188 L HA 0.504 4.842 4.340 -0.004 0.000 0.289 188 L C -0.584 176.213 176.870 -0.121 0.000 1.032 188 L CA -0.794 53.981 54.840 -0.107 0.000 0.810 188 L CB 1.352 43.385 42.059 -0.043 0.000 1.205 188 L HN 0.407 nan 8.230 nan 0.000 0.422 189 I N 3.286 123.781 120.570 -0.125 0.000 2.337 189 I HA 0.485 4.653 4.170 -0.004 0.000 0.285 189 I C 0.303 176.404 176.117 -0.027 0.000 1.041 189 I CA 0.126 61.356 61.300 -0.117 0.000 1.199 189 I CB 1.486 39.368 38.000 -0.197 0.000 1.370 189 I HN 0.639 nan 8.210 nan 0.000 0.470 190 A N 4.948 127.760 122.820 -0.013 0.000 2.342 190 A HA 0.944 5.262 4.320 -0.004 0.000 0.323 190 A C -0.120 177.494 177.584 0.051 0.000 1.125 190 A CA -0.277 51.778 52.037 0.030 0.000 0.785 190 A CB 1.270 20.249 19.000 -0.035 0.000 1.221 190 A HN 0.689 nan 8.150 nan 0.000 0.463 191 S N 0.433 116.198 115.700 0.108 0.000 2.636 191 S HA 0.492 4.959 4.470 -0.004 0.000 0.268 191 S C -1.031 173.606 174.600 0.061 0.000 1.159 191 S CA -0.534 57.721 58.200 0.093 0.000 0.815 191 S CB 1.188 64.467 63.200 0.131 0.000 1.130 191 S HN 0.441 nan 8.310 nan 0.000 0.471 192 D N 0.336 120.759 120.400 0.037 0.000 2.369 192 D HA 0.215 4.852 4.640 -0.004 0.000 0.211 192 D C 0.413 176.731 176.300 0.030 0.000 1.077 192 D CA -0.086 53.922 54.000 0.014 0.000 0.842 192 D CB 0.261 41.060 40.800 -0.000 0.000 0.947 192 D HN 0.373 nan 8.370 nan 0.000 0.509 193 R N 1.044 121.583 120.500 0.066 0.000 2.905 193 R HA 0.115 4.452 4.340 -0.004 0.000 0.273 193 R C 1.001 177.339 176.300 0.065 0.000 1.033 193 R CA 0.247 56.386 56.100 0.065 0.000 1.182 193 R CB 0.081 30.431 30.300 0.084 0.000 1.097 193 R HN 0.033 nan 8.270 nan 0.000 0.504 194 T N -1.664 112.923 114.554 0.054 0.000 2.860 194 T HA 0.007 4.354 4.350 -0.004 0.000 0.299 194 T C 0.712 175.459 174.700 0.078 0.000 1.045 194 T CA -0.887 61.243 62.100 0.050 0.000 1.071 194 T CB 0.670 69.559 68.868 0.036 0.000 0.985 194 T HN 0.404 nan 8.240 nan 0.000 0.537 195 D N 0.350 120.792 120.400 0.071 0.000 2.133 195 D HA -0.111 4.526 4.640 -0.004 0.000 0.195 195 D C 1.857 178.219 176.300 0.104 0.000 0.997 195 D CA 0.894 54.949 54.000 0.092 0.000 0.840 195 D CB -0.251 40.601 40.800 0.087 0.000 0.947 195 D HN 0.406 nan 8.370 nan 0.000 0.452 196 L N 1.063 122.328 121.223 0.071 0.000 2.093 196 L HA -0.109 4.228 4.340 -0.004 0.000 0.208 196 L C 1.930 178.831 176.870 0.053 0.000 1.085 196 L CA 1.523 56.396 54.840 0.055 0.000 0.755 196 L CB -0.208 41.873 42.059 0.036 0.000 0.904 196 L HN -0.144 nan 8.230 nan 0.000 0.435 197 E N -1.580 118.654 120.200 0.057 0.000 2.285 197 E HA -0.178 4.169 4.350 -0.004 0.000 0.194 197 E C 1.903 178.531 176.600 0.047 0.000 0.997 197 E CA 0.633 57.055 56.400 0.038 0.000 0.845 197 E CB -0.286 29.431 29.700 0.029 0.000 0.782 197 E HN 0.618 nan 8.360 nan 0.000 0.491 198 H N 1.330 120.396 119.070 -0.007 0.000 2.329 198 H HA -0.030 4.524 4.556 -0.004 0.000 0.306 198 H C 1.025 176.339 175.328 -0.023 0.000 1.062 198 H CA 1.044 57.081 56.048 -0.018 0.000 1.364 198 H CB 0.459 30.205 29.762 -0.026 0.000 1.409 198 H HN -0.002 nan 8.280 nan 0.000 0.519 199 D N 0.709 121.186 120.400 0.128 0.000 2.228 199 D HA -0.148 4.489 4.640 -0.004 0.000 0.203 199 D C 2.385 178.672 176.300 -0.020 0.000 0.988 199 D CA 0.674 54.705 54.000 0.051 0.000 0.864 199 D CB -0.156 40.682 40.800 0.063 0.000 0.928 199 D HN 0.334 nan 8.370 nan 0.000 0.469 200 R N 0.307 120.800 120.500 -0.011 0.000 2.062 200 R HA -0.079 4.258 4.340 -0.004 0.000 0.231 200 R C 2.352 178.642 176.300 -0.017 0.000 1.136 200 R CA 0.755 56.848 56.100 -0.012 0.000 0.948 200 R CB -0.252 30.045 30.300 -0.005 0.000 0.845 200 R HN -0.021 nan 8.270 nan 0.000 0.430 201 V N 0.184 120.072 119.914 -0.044 0.000 2.392 201 V HA -0.238 3.880 4.120 -0.004 0.000 0.249 201 V C 2.233 178.328 176.094 0.002 0.000 1.059 201 V CA 1.617 63.936 62.300 0.032 0.000 1.051 201 V CB -0.225 31.572 31.823 -0.043 0.000 0.658 201 V HN 0.200 nan 8.190 nan 0.000 0.455 202 V N -0.603 119.215 119.914 -0.159 0.000 2.307 202 V HA -0.246 3.871 4.120 -0.004 0.000 0.245 202 V C 2.262 178.248 176.094 -0.180 0.000 1.045 202 V CA 2.031 64.203 62.300 -0.214 0.000 1.024 202 V CB -0.429 31.261 31.823 -0.223 0.000 0.651 202 V HN 0.470 nan 8.190 nan 0.000 0.449 203 L N -0.424 120.733 121.223 -0.109 0.000 2.046 203 L HA -0.256 4.082 4.340 -0.004 0.000 0.208 203 L C 2.757 179.603 176.870 -0.041 0.000 1.077 203 L CA 1.782 56.574 54.840 -0.080 0.000 0.747 203 L CB -0.295 41.745 42.059 -0.033 0.000 0.896 203 L HN 0.447 nan 8.230 nan 0.000 0.432 204 Q N -0.306 119.504 119.800 0.018 0.000 2.030 204 Q HA -0.308 4.029 4.340 -0.004 0.000 0.204 204 Q C 2.259 178.270 176.000 0.018 0.000 0.986 204 Q CA 2.017 57.880 55.803 0.100 0.000 0.843 204 Q CB -0.368 28.537 28.738 0.280 0.000 0.904 204 Q HN 0.508 nan 8.270 nan 0.000 0.420 205 L N 0.958 122.089 121.223 -0.154 0.000 2.043 205 L HA -0.266 4.072 4.340 -0.004 0.000 0.212 205 L C 2.194 178.922 176.870 -0.235 0.000 1.075 205 L CA 1.551 56.116 54.840 -0.459 0.000 0.752 205 L CB -0.087 41.580 42.059 -0.654 0.000 0.891 205 L HN 0.147 nan 8.230 nan 0.000 0.432 206 K N -0.417 119.868 120.400 -0.191 0.000 2.057 206 K HA -0.208 4.109 4.320 -0.004 0.000 0.207 206 K C 1.928 178.600 176.600 0.119 0.000 1.049 206 K CA 1.827 58.058 56.287 -0.094 0.000 0.931 206 K CB -0.142 32.169 32.500 -0.315 0.000 0.714 206 K HN 0.449 nan 8.250 nan 0.000 0.440 207 E N 0.819 121.054 120.200 0.058 0.000 2.118 207 E HA -0.168 4.180 4.350 -0.004 0.000 0.195 207 E C 1.973 178.614 176.600 0.068 0.000 0.992 207 E CA 0.913 57.362 56.400 0.081 0.000 0.804 207 E CB -0.049 29.687 29.700 0.060 0.000 0.741 207 E HN 0.248 nan 8.360 nan 0.000 0.458 208 L N 0.461 121.703 121.223 0.032 0.000 2.141 208 L HA -0.145 4.192 4.340 -0.004 0.000 0.209 208 L C 2.365 179.255 176.870 0.033 0.000 1.094 208 L CA 0.689 55.540 54.840 0.019 0.000 0.763 208 L CB -0.347 41.694 42.059 -0.029 0.000 0.908 208 L HN 0.195 nan 8.230 nan 0.000 0.437 209 L N -0.299 120.962 121.223 0.063 0.000 2.044 209 L HA -0.177 4.160 4.340 -0.004 0.000 0.205 209 L C 2.041 178.971 176.870 0.101 0.000 1.075 209 L CA 1.498 56.404 54.840 0.109 0.000 0.747 209 L CB -0.681 41.500 42.059 0.203 0.000 0.903 209 L HN 0.346 nan 8.230 nan 0.000 0.435 210 N N -0.266 118.506 118.700 0.120 0.000 2.405 210 N HA -0.118 4.619 4.740 -0.004 0.000 0.189 210 N C 0.937 176.468 175.510 0.034 0.000 1.021 210 N CA 0.515 53.592 53.050 0.045 0.000 0.891 210 N CB -0.116 38.414 38.487 0.072 0.000 0.955 210 N HN 0.353 nan 8.380 nan 0.000 0.443 230 M N 3.052 122.869 119.600 0.361 0.000 2.513 230 M HA 0.104 4.582 4.480 -0.004 0.000 0.532 230 M C 0.269 176.661 176.300 0.153 0.000 1.452 230 M CA 2.549 57.986 55.300 0.230 0.000 0.917 230 M CB -1.913 30.820 32.600 0.222 0.000 1.819 230 M HN 1.029 nan 8.290 nan 0.000 0.520 231 G N 3.915 112.754 108.800 0.065 0.000 2.488 231 G HA2 0.620 4.578 3.960 -0.004 0.000 0.301 231 G HA3 0.620 4.578 3.960 -0.004 0.000 0.301 231 G C -1.995 172.928 174.900 0.040 0.000 1.339 231 G CA -0.528 44.544 45.100 -0.047 0.000 0.803 231 G HN 0.699 nan 8.290 nan 0.000 0.482 232 Y N -2.165 118.118 120.300 -0.028 0.000 2.705 232 Y HA 0.837 5.386 4.550 -0.003 0.000 0.332 232 Y C -0.902 174.953 175.900 -0.074 0.000 1.221 232 Y CA -1.494 56.592 58.100 -0.024 0.000 1.059 232 Y CB 1.109 39.573 38.460 0.007 0.000 1.298 232 Y HN 0.442 nan 8.280 nan 0.000 0.459 233 E N 1.848 122.119 120.200 0.119 0.000 2.207 233 E HA 0.628 4.976 4.350 -0.004 0.000 0.270 233 E C -1.273 175.194 176.600 -0.221 0.000 0.927 233 E CA -0.701 55.545 56.400 -0.256 0.000 0.799 233 E CB 2.796 32.174 29.700 -0.537 0.000 1.172 233 E HN 0.706 nan 8.360 nan 0.000 0.404 234 L N 0.839 121.775 121.223 -0.479 0.000 2.388 234 L HA 0.476 4.814 4.340 -0.004 0.000 0.264 234 L C -0.613 175.915 176.870 -0.570 0.000 0.998 234 L CA -0.785 53.961 54.840 -0.157 0.000 0.817 234 L CB 2.261 44.406 42.059 0.143 0.000 1.338 234 L HN 0.404 nan 8.230 nan 0.000 0.414 235 W N 2.380 123.634 121.300 -0.077 0.000 2.148 235 W HA 0.280 4.937 4.660 -0.005 0.000 0.288 235 W C -2.164 173.947 176.519 -0.679 0.000 0.920 235 W CA -1.332 55.861 57.345 -0.252 0.000 1.904 235 W CB 1.095 30.494 29.460 -0.101 0.000 2.083 235 W HN 0.345 nan 8.180 nan 0.000 0.398 236 P HA -0.247 nan 4.420 nan 0.000 0.217 236 P C 1.857 178.667 177.300 -0.817 0.000 1.162 236 P CA 3.094 65.252 63.100 -1.569 0.000 0.901 236 P CB -0.083 31.077 31.700 -0.901 0.000 0.793 237 T N -3.748 110.586 114.554 -0.367 0.000 3.228 237 T HA -0.041 4.306 4.350 -0.004 0.000 0.261 237 T C 1.411 176.081 174.700 -0.050 0.000 1.171 237 T CA 0.652 62.667 62.100 -0.142 0.000 1.056 237 T CB -0.640 68.182 68.868 -0.077 0.000 0.938 237 T HN 0.156 nan 8.240 nan 0.000 0.539 238 K N -0.581 119.781 120.400 -0.062 0.000 2.358 238 K HA 0.139 4.457 4.320 -0.004 0.000 0.200 238 K C -0.433 176.317 176.600 0.250 0.000 1.030 238 K CA -0.621 55.715 56.287 0.083 0.000 1.097 238 K CB 0.424 32.990 32.500 0.109 0.000 0.862 238 K HN 0.292 nan 8.250 nan 0.000 0.534 239 W N 3.763 125.136 121.300 0.120 0.000 2.356 239 W HA 0.127 4.785 4.660 -0.003 0.000 0.311 239 W C -0.075 176.498 176.519 0.091 0.000 1.328 239 W CA -1.085 56.332 57.345 0.120 0.000 1.251 239 W CB 0.232 29.768 29.460 0.126 0.000 1.280 239 W HN -0.013 nan 8.180 nan 0.000 0.524 240 K N 3.188 123.767 120.400 0.297 0.000 2.276 240 K HA 0.411 4.729 4.320 -0.004 0.000 0.285 240 K C -0.293 176.399 176.600 0.153 0.000 1.062 240 K CA -0.939 55.457 56.287 0.182 0.000 0.918 240 K CB 1.240 33.818 32.500 0.130 0.000 1.055 240 K HN 0.274 nan 8.250 nan 0.000 0.477 241 L N 3.144 124.447 121.223 0.132 0.000 2.410 241 L HA 0.080 4.417 4.340 -0.004 0.000 0.273 241 L C -0.695 176.214 176.870 0.065 0.000 1.152 241 L CA 0.768 55.670 54.840 0.104 0.000 0.855 241 L CB 0.367 42.483 42.059 0.095 0.000 1.129 241 L HN 0.742 nan 8.230 nan 0.000 0.463 242 Q N 4.516 124.342 119.800 0.043 0.000 2.399 242 Q HA 0.711 5.048 4.340 -0.004 0.000 0.276 242 Q C -1.098 174.908 176.000 0.010 0.000 1.098 242 Q CA -1.003 54.808 55.803 0.014 0.000 0.827 242 Q CB 2.478 31.206 28.738 -0.018 0.000 1.386 242 Q HN 0.576 nan 8.270 nan 0.000 0.443 243 K N 0.414 120.813 120.400 -0.001 0.000 2.533 243 K HA 0.498 4.816 4.320 -0.004 0.000 0.272 243 K C -1.114 175.469 176.600 -0.028 0.000 0.985 243 K CA -0.778 55.507 56.287 -0.004 0.000 0.876 243 K CB 1.939 34.438 32.500 -0.001 0.000 1.452 243 K HN 0.427 nan 8.250 nan 0.000 0.439 244 I N 2.429 122.975 120.570 -0.039 0.000 2.471 244 I HA 0.043 4.210 4.170 -0.004 0.000 0.286 244 I C -0.318 175.763 176.117 -0.061 0.000 1.079 244 I CA 0.400 61.663 61.300 -0.062 0.000 1.398 244 I CB 0.602 38.578 38.000 -0.041 0.000 1.403 244 I HN 0.288 nan 8.210 nan 0.000 0.530 245 Q N 6.389 126.160 119.800 -0.049 0.000 2.323 245 Q HA 0.521 4.859 4.340 -0.004 0.000 0.271 245 Q C -1.180 174.814 176.000 -0.010 0.000 1.048 245 Q CA -0.810 54.975 55.803 -0.030 0.000 0.792 245 Q CB 2.908 31.633 28.738 -0.021 0.000 1.280 245 Q HN 0.532 nan 8.270 nan 0.000 0.441 246 L N 4.029 125.260 121.223 0.014 0.000 2.439 246 L HA 0.349 4.687 4.340 -0.004 0.000 0.269 246 L C -1.677 175.249 176.870 0.092 0.000 1.179 246 L CA -1.648 53.230 54.840 0.064 0.000 0.828 246 L CB -0.065 42.046 42.059 0.086 0.000 1.106 246 L HN 0.382 nan 8.230 nan 0.000 0.467 247 P HA 0.050 nan 4.420 nan 0.000 0.270 247 P C -1.314 176.082 177.300 0.160 0.000 1.223 247 P CA -0.293 62.856 63.100 0.082 0.000 0.785 247 P CB 0.785 32.498 31.700 0.021 0.000 0.923 248 Q N 1.002 120.811 119.800 0.015 0.000 2.290 248 Q HA 0.378 4.716 4.340 -0.004 0.000 0.269 248 Q C -0.610 175.288 176.000 -0.170 0.000 1.016 248 Q CA -0.553 55.280 55.803 0.050 0.000 0.754 248 Q CB 2.315 31.079 28.738 0.043 0.000 1.247 248 Q HN 0.353 nan 8.270 nan 0.000 0.451 249 K N 1.405 121.595 120.400 -0.350 0.000 2.385 249 K HA 0.184 4.502 4.320 -0.004 0.000 0.248 249 K C 0.592 177.034 176.600 -0.264 0.000 0.955 249 K CA -0.701 55.271 56.287 -0.525 0.000 0.816 249 K CB 1.801 33.646 32.500 -1.092 0.000 1.250 249 K HN 0.543 nan 8.250 nan 0.000 0.434 250 E N 1.905 122.001 120.200 -0.173 0.000 2.046 250 E HA -0.074 4.273 4.350 -0.004 0.000 0.190 250 E C 0.392 177.007 176.600 0.025 0.000 0.982 250 E CA 1.332 57.706 56.400 -0.044 0.000 0.800 250 E CB 0.065 29.739 29.700 -0.043 0.000 0.756 250 E HN 0.501 nan 8.360 nan 0.000 0.449 251 I N 0.668 121.214 120.570 -0.040 0.000 2.447 251 I HA 0.243 4.411 4.170 -0.004 0.000 0.287 251 I C -1.164 174.982 176.117 0.048 0.000 1.023 251 I CA -0.876 60.480 61.300 0.093 0.000 1.083 251 I CB 1.247 39.289 38.000 0.070 0.000 1.245 251 I HN -0.038 nan 8.210 nan 0.000 0.434 252 W N 5.228 126.645 121.300 0.195 0.000 2.417 252 W HA 0.511 5.169 4.660 -0.004 0.000 0.317 252 W C 0.721 177.282 176.519 0.070 0.000 1.121 252 W CA -0.285 57.161 57.345 0.169 0.000 1.208 252 W CB 1.542 31.191 29.460 0.315 0.000 1.253 252 W HN 0.395 nan 8.180 nan 0.000 0.533 253 T N -1.857 112.841 114.554 0.240 0.000 2.937 253 T HA 0.344 4.691 4.350 -0.004 0.000 0.283 253 T C 0.767 175.528 174.700 0.103 0.000 1.012 253 T CA -0.817 61.358 62.100 0.124 0.000 0.997 253 T CB 1.179 70.087 68.868 0.067 0.000 1.136 253 T HN 0.174 nan 8.240 nan 0.000 0.551 254 V N 1.497 121.435 119.914 0.041 0.000 2.332 254 V HA -0.183 3.934 4.120 -0.004 0.000 0.248 254 V C 2.849 178.962 176.094 0.033 0.000 1.055 254 V CA 2.541 64.848 62.300 0.012 0.000 1.038 254 V CB -1.327 30.494 31.823 -0.004 0.000 0.651 254 V HN 1.000 nan 8.190 nan 0.000 0.450 255 N N 0.361 119.084 118.700 0.039 0.000 2.104 255 N HA -0.199 4.539 4.740 -0.004 0.000 0.190 255 N C 1.532 177.085 175.510 0.072 0.000 1.024 255 N CA 1.862 54.936 53.050 0.039 0.000 0.853 255 N CB -0.274 38.227 38.487 0.024 0.000 1.008 255 N HN 0.449 nan 8.380 nan 0.000 0.424 256 D N -0.018 120.452 120.400 0.115 0.000 2.123 256 D HA -0.125 4.512 4.640 -0.004 0.000 0.196 256 D C 1.818 178.304 176.300 0.309 0.000 0.992 256 D CA 0.777 54.900 54.000 0.205 0.000 0.833 256 D CB -0.132 40.827 40.800 0.265 0.000 0.954 256 D HN 0.340 nan 8.370 nan 0.000 0.455 257 I N 1.043 121.755 120.570 0.237 0.000 2.353 257 I HA -0.162 4.005 4.170 -0.004 0.000 0.248 257 I C 2.327 178.480 176.117 0.060 0.000 1.119 257 I CA 0.903 62.268 61.300 0.109 0.000 1.417 257 I CB -0.905 37.057 38.000 -0.063 0.000 1.078 257 I HN 0.085 nan 8.210 nan 0.000 0.421 258 Q N 0.737 120.567 119.800 0.049 0.000 2.050 258 Q HA -0.193 4.144 4.340 -0.004 0.000 0.202 258 Q C 2.200 178.227 176.000 0.046 0.000 0.980 258 Q CA 1.403 57.224 55.803 0.030 0.000 0.840 258 Q CB -0.064 28.686 28.738 0.020 0.000 0.898 258 Q HN 0.496 nan 8.270 nan 0.000 0.424 259 K N 0.365 120.804 120.400 0.065 0.000 2.097 259 K HA -0.148 4.169 4.320 -0.004 0.000 0.205 259 K C 2.118 178.768 176.600 0.082 0.000 1.050 259 K CA 0.847 57.170 56.287 0.060 0.000 0.938 259 K CB -0.185 32.347 32.500 0.053 0.000 0.718 259 K HN 0.088 nan 8.250 nan 0.000 0.442 260 L N 1.118 122.422 121.223 0.136 0.000 1.994 260 L HA -0.147 4.190 4.340 -0.004 0.000 0.208 260 L C 2.079 179.003 176.870 0.090 0.000 1.071 260 L CA 1.450 56.380 54.840 0.150 0.000 0.745 260 L CB -0.398 41.797 42.059 0.226 0.000 0.892 260 L HN -0.133 nan 8.230 nan 0.000 0.431 261 V N 0.493 120.442 119.914 0.059 0.000 2.392 261 V HA -0.255 3.862 4.120 -0.004 0.000 0.249 261 V C 2.614 178.739 176.094 0.053 0.000 1.059 261 V CA 1.803 64.125 62.300 0.037 0.000 1.051 261 V CB -1.638 30.190 31.823 0.008 0.000 0.658 261 V HN 0.687 nan 8.190 nan 0.000 0.455 262 G N 0.531 109.364 108.800 0.055 0.000 2.459 262 G HA2 -0.247 3.711 3.960 -0.004 0.000 0.217 262 G HA3 -0.247 3.711 3.960 -0.004 0.000 0.217 262 G C 1.730 176.691 174.900 0.103 0.000 1.183 262 G CA 1.664 46.801 45.100 0.062 0.000 0.776 262 G HN 0.602 nan 8.290 nan 0.000 0.552 263 V N -0.872 119.099 119.914 0.094 0.000 2.515 263 V HA 0.046 4.163 4.120 -0.004 0.000 0.250 263 V C 2.711 178.961 176.094 0.261 0.000 1.058 263 V CA 1.348 63.736 62.300 0.146 0.000 1.064 263 V CB -0.551 31.294 31.823 0.036 0.000 0.675 263 V HN 0.305 nan 8.190 nan 0.000 0.461 264 L N 0.900 122.218 121.223 0.158 0.000 2.141 264 L HA -0.128 4.210 4.340 -0.004 0.000 0.209 264 L C 2.859 179.795 176.870 0.109 0.000 1.094 264 L CA 2.058 56.972 54.840 0.123 0.000 0.763 264 L CB -0.790 41.310 42.059 0.068 0.000 0.908 264 L HN 0.503 nan 8.230 nan 0.000 0.437 265 N N -0.334 118.433 118.700 0.111 0.000 2.244 265 N HA -0.240 4.498 4.740 -0.004 0.000 0.183 265 N C 1.875 177.452 175.510 0.112 0.000 1.016 265 N CA 1.214 54.313 53.050 0.082 0.000 0.866 265 N CB -0.041 38.489 38.487 0.071 0.000 0.980 265 N HN 0.444 nan 8.380 nan 0.000 0.430 266 W N 1.809 123.104 121.300 -0.008 0.000 2.381 266 W HA 0.057 4.715 4.660 -0.003 0.000 0.301 266 W C 2.275 178.794 176.519 -0.001 0.000 1.205 266 W CA 1.915 59.254 57.345 -0.010 0.000 1.285 266 W CB -0.489 28.961 29.460 -0.017 0.000 1.133 266 W HN 0.078 nan 8.180 nan 0.000 0.521 267 A N 1.003 123.781 122.820 -0.071 0.000 1.930 267 A HA 0.006 4.324 4.320 -0.004 0.000 0.217 267 A C 2.114 179.587 177.584 -0.184 0.000 1.175 267 A CA 2.134 53.991 52.037 -0.301 0.000 0.627 267 A CB -1.524 17.507 19.000 0.052 0.000 0.815 267 A HN 0.481 nan 8.150 nan 0.000 0.443 268 A N -0.753 122.013 122.820 -0.090 0.000 2.084 268 A HA -0.193 4.124 4.320 -0.004 0.000 0.221 268 A C 1.976 179.477 177.584 -0.138 0.000 1.161 268 A CA 1.702 53.694 52.037 -0.075 0.000 0.653 268 A CB -0.362 18.613 19.000 -0.041 0.000 0.802 268 A HN 0.534 nan 8.150 nan 0.000 0.457 269 Q N -1.196 118.471 119.800 -0.221 0.000 2.311 269 Q HA 0.048 4.385 4.340 -0.004 0.000 0.203 269 Q C 1.388 177.194 176.000 -0.323 0.000 0.954 269 Q CA 0.760 56.419 55.803 -0.240 0.000 0.885 269 Q CB -0.227 28.362 28.738 -0.248 0.000 0.963 269 Q HN 0.557 nan 8.270 nan 0.000 0.471 270 L N -1.736 119.209 121.223 -0.463 0.000 2.467 270 L HA 0.160 4.498 4.340 -0.004 0.000 0.213 270 L C 0.102 176.539 176.870 -0.722 0.000 1.053 270 L CA 0.572 55.027 54.840 -0.642 0.000 0.847 270 L CB -0.327 41.180 42.059 -0.921 0.000 1.075 270 L HN 0.038 nan 8.230 nan 0.000 0.479 271 Y N 1.335 121.459 120.300 -0.292 0.000 2.352 271 Y HA 0.480 5.027 4.550 -0.005 0.000 0.339 271 Y C -2.033 173.776 175.900 -0.151 0.000 0.992 271 Y CA -2.676 55.296 58.100 -0.215 0.000 1.100 271 Y CB 1.039 39.384 38.460 -0.192 0.000 1.192 271 Y HN -0.076 nan 8.280 nan 0.000 0.458 272 P HA 0.223 nan 4.420 nan 0.000 0.278 272 P C 0.595 177.910 177.300 0.025 0.000 1.238 272 P CA 0.409 63.510 63.100 0.001 0.000 0.794 272 P CB 1.680 33.376 31.700 -0.006 0.000 0.955 273 G N 2.070 110.875 108.800 0.008 0.000 2.217 273 G HA2 -0.192 3.765 3.960 -0.004 0.000 0.246 273 G HA3 -0.192 3.765 3.960 -0.004 0.000 0.246 273 G C 0.217 175.120 174.900 0.005 0.000 0.990 273 G CA -0.393 44.712 45.100 0.010 0.000 0.627 273 G HN 0.480 nan 8.290 nan 0.000 0.522 274 I N 1.717 122.289 120.570 0.004 0.000 2.533 274 I HA 0.325 4.492 4.170 -0.004 0.000 0.284 274 I C 0.367 176.479 176.117 -0.009 0.000 1.109 274 I CA 0.309 61.608 61.300 -0.001 0.000 1.412 274 I CB 0.842 38.843 38.000 0.003 0.000 1.396 274 I HN 0.036 nan 8.210 nan 0.000 0.543 275 K N 4.431 124.826 120.400 -0.009 0.000 2.395 275 K HA 0.568 4.885 4.320 -0.004 0.000 0.247 275 K C 0.520 177.102 176.600 -0.029 0.000 0.973 275 K CA -0.472 55.798 56.287 -0.028 0.000 0.828 275 K CB 2.242 34.721 32.500 -0.036 0.000 1.272 275 K HN 0.651 nan 8.250 nan 0.000 0.439 276 T N -3.634 110.885 114.554 -0.057 0.000 3.130 276 T HA 0.123 4.470 4.350 -0.004 0.000 0.288 276 T C 1.199 175.839 174.700 -0.100 0.000 0.936 276 T CA -0.299 61.769 62.100 -0.053 0.000 0.897 276 T CB 0.388 69.239 68.868 -0.029 0.000 1.178 276 T HN 0.503 nan 8.240 nan 0.000 0.543 277 K N 1.053 121.343 120.400 -0.183 0.000 2.020 277 K HA -0.232 4.085 4.320 -0.004 0.000 0.212 277 K C 1.936 178.387 176.600 -0.248 0.000 1.050 277 K CA 2.042 58.174 56.287 -0.260 0.000 0.929 277 K CB -0.217 32.042 32.500 -0.402 0.000 0.714 277 K HN 0.460 nan 8.250 nan 0.000 0.443 278 H N 0.137 119.188 119.070 -0.032 0.000 2.462 278 H HA -0.051 4.503 4.556 -0.004 0.000 0.292 278 H C 2.149 177.430 175.328 -0.077 0.000 1.049 278 H CA 1.101 57.124 56.048 -0.041 0.000 1.334 278 H CB -0.090 29.661 29.762 -0.018 0.000 1.404 278 H HN 0.212 nan 8.280 nan 0.000 0.544 279 L N -0.537 120.688 121.223 0.002 0.000 2.109 279 L HA -0.117 4.220 4.340 -0.004 0.000 0.207 279 L C 2.652 179.446 176.870 -0.125 0.000 1.086 279 L CA 0.615 55.396 54.840 -0.099 0.000 0.760 279 L CB -0.283 41.729 42.059 -0.078 0.000 0.910 279 L HN 0.218 nan 8.230 nan 0.000 0.437 280 C N -0.726 118.523 119.300 -0.084 0.000 2.425 280 C HA -0.107 4.351 4.460 -0.004 0.000 0.277 280 C C 2.911 177.855 174.990 -0.077 0.000 1.280 280 C CA 0.331 59.304 59.018 -0.077 0.000 1.744 280 C CB -0.923 26.779 27.740 -0.062 0.000 1.989 280 C HN 0.411 nan 8.230 nan 0.000 0.491 281 R N 0.714 121.177 120.500 -0.062 0.000 2.152 281 R HA -0.049 4.289 4.340 -0.004 0.000 0.232 281 R C 1.985 178.238 176.300 -0.080 0.000 1.117 281 R CA 1.067 57.140 56.100 -0.045 0.000 0.981 281 R CB -0.592 29.713 30.300 0.007 0.000 0.870 281 R HN 0.578 nan 8.270 nan 0.000 0.451 282 L N 0.650 121.790 121.223 -0.137 0.000 2.131 282 L HA -0.152 4.186 4.340 -0.004 0.000 0.210 282 L C 1.962 178.731 176.870 -0.168 0.000 1.092 282 L CA 1.272 55.985 54.840 -0.211 0.000 0.759 282 L CB -0.206 41.614 42.059 -0.398 0.000 0.903 282 L HN 0.218 nan 8.230 nan 0.000 0.435 283 I N -4.429 116.062 120.570 -0.133 0.000 3.927 283 I HA 0.122 4.289 4.170 -0.004 0.000 0.332 283 I C 1.968 178.047 176.117 -0.063 0.000 1.485 283 I CA 0.125 61.368 61.300 -0.094 0.000 1.131 283 I CB 0.147 38.096 38.000 -0.085 0.000 1.092 283 I HN 0.007 nan 8.210 nan 0.000 0.410 284 S N 1.071 116.736 115.700 -0.059 0.000 2.442 284 S HA -0.024 4.443 4.470 -0.004 0.000 0.236 284 S C 1.618 176.197 174.600 -0.034 0.000 1.007 284 S CA 1.013 59.188 58.200 -0.042 0.000 0.965 284 S CB -0.568 62.610 63.200 -0.036 0.000 0.773 284 S HN 0.614 nan 8.310 nan 0.000 0.504 285 G N 0.636 109.414 108.800 -0.038 0.000 3.774 285 G HA2 0.393 4.350 3.960 -0.004 0.000 0.287 285 G HA3 0.393 4.350 3.960 -0.004 0.000 0.287 285 G C -0.250 174.633 174.900 -0.029 0.000 1.030 285 G CA -0.697 44.386 45.100 -0.029 0.000 0.824 285 G HN 0.376 nan 8.290 nan 0.000 0.518 286 K N 0.189 120.570 120.400 -0.032 0.000 2.443 286 K HA 0.495 4.813 4.320 -0.004 0.000 0.252 286 K C 0.038 176.625 176.600 -0.022 0.000 0.933 286 K CA -0.666 55.605 56.287 -0.028 0.000 0.792 286 K CB 2.243 34.721 32.500 -0.037 0.000 1.185 286 K HN -0.024 nan 8.250 nan 0.000 0.425 287 M N 0.278 119.868 119.600 -0.016 0.000 2.338 287 M HA 0.062 4.539 4.480 -0.004 0.000 0.276 287 M C 0.042 176.338 176.300 -0.008 0.000 1.057 287 M CA 0.358 55.652 55.300 -0.012 0.000 1.079 287 M CB 1.065 33.660 32.600 -0.010 0.000 1.547 287 M HN 0.449 nan 8.290 nan 0.000 0.549 288 T N 2.560 117.109 114.554 -0.007 0.000 2.737 288 T HA 0.259 4.606 4.350 -0.004 0.000 0.296 288 T C 1.445 176.144 174.700 -0.001 0.000 0.922 288 T CA -0.084 62.014 62.100 -0.004 0.000 1.079 288 T CB 0.831 69.698 68.868 -0.003 0.000 0.892 288 T HN 0.234 nan 8.240 nan 0.000 0.514 289 L N 2.868 124.092 121.223 0.000 0.000 2.187 289 L HA -0.118 4.219 4.340 -0.004 0.000 0.213 289 L C 2.800 179.675 176.870 0.009 0.000 1.100 289 L CA 1.335 56.178 54.840 0.004 0.000 0.765 289 L CB -0.938 41.123 42.059 0.003 0.000 0.904 289 L HN 0.738 nan 8.230 nan 0.000 0.437 290 T N -3.945 110.613 114.554 0.007 0.000 3.100 290 T HA -0.035 4.313 4.350 -0.004 0.000 0.253 290 T C 0.734 175.443 174.700 0.015 0.000 1.118 290 T CA -0.234 61.872 62.100 0.010 0.000 1.058 290 T CB -0.086 68.785 68.868 0.005 0.000 0.953 290 T HN 0.280 nan 8.240 nan 0.000 0.515 291 E N 1.680 121.887 120.200 0.012 0.000 2.392 291 E HA 0.058 4.406 4.350 -0.004 0.000 0.264 291 E C -0.544 176.070 176.600 0.023 0.000 1.024 291 E CA -0.208 56.200 56.400 0.012 0.000 0.903 291 E CB 0.512 30.213 29.700 0.002 0.000 0.963 291 E HN 0.489 nan 8.360 nan 0.000 0.432 292 E N 2.280 122.500 120.200 0.032 0.000 2.331 292 E HA 0.173 4.521 4.350 -0.004 0.000 0.272 292 E C -0.395 176.218 176.600 0.020 0.000 1.036 292 E CA -0.652 55.782 56.400 0.057 0.000 0.864 292 E CB 1.437 31.183 29.700 0.078 0.000 1.035 292 E HN 0.403 nan 8.360 nan 0.000 0.408 293 V N 0.644 120.554 119.914 -0.007 0.000 2.686 293 V HA 0.202 4.319 4.120 -0.004 0.000 0.295 293 V C -0.170 175.841 176.094 -0.138 0.000 1.057 293 V CA -0.881 61.335 62.300 -0.140 0.000 1.012 293 V CB 1.240 32.863 31.823 -0.333 0.000 1.006 293 V HN 0.760 nan 8.190 nan 0.000 0.477 294 Q N 3.864 123.585 119.800 -0.132 0.000 2.360 294 Q HA 0.334 4.671 4.340 -0.004 0.000 0.254 294 Q C -1.084 174.860 176.000 -0.093 0.000 0.975 294 Q CA -0.540 55.239 55.803 -0.039 0.000 0.912 294 Q CB 0.673 29.407 28.738 -0.008 0.000 1.212 294 Q HN 0.825 nan 8.270 nan 0.000 0.452 295 W N 2.699 123.985 121.300 -0.024 0.000 2.158 295 W HA 0.173 4.830 4.660 -0.005 0.000 0.339 295 W C 0.581 177.071 176.519 -0.050 0.000 1.294 295 W CA 0.301 57.612 57.345 -0.056 0.000 1.231 295 W CB 1.053 30.473 29.460 -0.067 0.000 1.143 295 W HN 0.682 nan 8.180 nan 0.000 0.571 296 T N -1.194 113.490 114.554 0.217 0.000 2.942 296 T HA 0.267 4.614 4.350 -0.004 0.000 0.289 296 T C 0.544 175.314 174.700 0.116 0.000 1.044 296 T CA -0.773 61.390 62.100 0.105 0.000 1.023 296 T CB 1.964 70.845 68.868 0.021 0.000 1.123 296 T HN 0.436 nan 8.240 nan 0.000 0.512 297 E N 0.402 120.623 120.200 0.036 0.000 2.106 297 E HA -0.015 4.333 4.350 -0.004 0.000 0.192 297 E C 1.798 178.382 176.600 -0.026 0.000 0.984 297 E CA 1.113 57.515 56.400 0.003 0.000 0.806 297 E CB -0.559 29.128 29.700 -0.022 0.000 0.750 297 E HN 0.692 nan 8.360 nan 0.000 0.458 298 L N -0.233 120.939 121.223 -0.085 0.000 2.012 298 L HA -0.204 4.134 4.340 -0.004 0.000 0.210 298 L C 2.474 179.299 176.870 -0.075 0.000 1.073 298 L CA 1.320 56.023 54.840 -0.227 0.000 0.748 298 L CB -0.580 41.186 42.059 -0.489 0.000 0.891 298 L HN 0.249 nan 8.230 nan 0.000 0.431 299 A N -0.381 122.473 122.820 0.058 0.000 1.902 299 A HA -0.221 4.096 4.320 -0.004 0.000 0.217 299 A C 2.140 179.882 177.584 0.263 0.000 1.181 299 A CA 1.661 53.813 52.037 0.192 0.000 0.623 299 A CB -0.458 18.634 19.000 0.154 0.000 0.818 299 A HN 0.461 nan 8.150 nan 0.000 0.443 300 E N -0.341 119.987 120.200 0.213 0.000 2.077 300 E HA -0.126 4.222 4.350 -0.004 0.000 0.193 300 E C 2.284 178.866 176.600 -0.030 0.000 0.989 300 E CA 0.971 57.366 56.400 -0.008 0.000 0.800 300 E CB -0.270 29.367 29.700 -0.105 0.000 0.746 300 E HN 0.620 nan 8.360 nan 0.000 0.452 301 A N 1.369 124.185 122.820 -0.006 0.000 1.968 301 A HA -0.207 4.111 4.320 -0.004 0.000 0.217 301 A C 2.028 179.622 177.584 0.017 0.000 1.169 301 A CA 1.380 53.410 52.037 -0.012 0.000 0.638 301 A CB -0.308 18.678 19.000 -0.024 0.000 0.812 301 A HN 0.249 nan 8.150 nan 0.000 0.446 302 E N -0.254 119.981 120.200 0.058 0.000 2.072 302 E HA -0.104 4.244 4.350 -0.004 0.000 0.190 302 E C 1.948 178.579 176.600 0.051 0.000 0.982 302 E CA 0.745 57.198 56.400 0.089 0.000 0.803 302 E CB -0.187 29.617 29.700 0.173 0.000 0.755 302 E HN 0.553 nan 8.360 nan 0.000 0.453 303 L N 0.928 122.180 121.223 0.047 0.000 2.083 303 L HA -0.188 4.149 4.340 -0.004 0.000 0.209 303 L C 2.486 179.348 176.870 -0.014 0.000 1.083 303 L CA 1.717 56.565 54.840 0.012 0.000 0.752 303 L CB -0.220 41.827 42.059 -0.020 0.000 0.899 303 L HN 0.220 nan 8.230 nan 0.000 0.433 304 E N 0.046 120.229 120.200 -0.030 0.000 2.047 304 E HA -0.252 4.096 4.350 -0.004 0.000 0.191 304 E C 2.055 178.644 176.600 -0.017 0.000 0.987 304 E CA 1.216 57.596 56.400 -0.033 0.000 0.799 304 E CB -0.025 29.648 29.700 -0.044 0.000 0.752 304 E HN 0.233 nan 8.360 nan 0.000 0.449 305 E N 0.486 120.683 120.200 -0.005 0.000 2.058 305 E HA -0.178 4.169 4.350 -0.004 0.000 0.194 305 E C 1.769 178.366 176.600 -0.006 0.000 0.997 305 E CA 1.024 57.424 56.400 0.000 0.000 0.801 305 E CB -0.356 29.352 29.700 0.014 0.000 0.746 305 E HN 0.276 nan 8.360 nan 0.000 0.450 306 N N 0.555 119.252 118.700 -0.005 0.000 2.166 306 N HA -0.124 4.613 4.740 -0.004 0.000 0.186 306 N C 1.867 177.355 175.510 -0.036 0.000 1.019 306 N CA 0.797 53.837 53.050 -0.017 0.000 0.856 306 N CB -0.281 38.203 38.487 -0.005 0.000 0.993 306 N HN 0.189 nan 8.380 nan 0.000 0.426 307 R N 0.432 120.917 120.500 -0.025 0.000 2.096 307 R HA 0.046 4.383 4.340 -0.004 0.000 0.235 307 R C 2.213 178.489 176.300 -0.040 0.000 1.127 307 R CA 0.818 56.899 56.100 -0.032 0.000 0.968 307 R CB -0.283 30.007 30.300 -0.018 0.000 0.861 307 R HN 0.266 nan 8.270 nan 0.000 0.440 308 I N 0.629 121.182 120.570 -0.029 0.000 2.252 308 I HA -0.254 3.913 4.170 -0.004 0.000 0.245 308 I C 2.171 178.271 176.117 -0.028 0.000 1.102 308 I CA 0.866 62.153 61.300 -0.022 0.000 1.385 308 I CB -0.245 37.748 38.000 -0.011 0.000 1.064 308 I HN 0.080 nan 8.210 nan 0.000 0.414 309 I N 0.507 121.057 120.570 -0.034 0.000 2.099 309 I HA -0.277 3.891 4.170 -0.004 0.000 0.239 309 I C 2.579 178.639 176.117 -0.095 0.000 1.066 309 I CA 1.614 62.891 61.300 -0.038 0.000 1.324 309 I CB -1.152 36.827 38.000 -0.035 0.000 1.037 309 I HN 0.202 nan 8.210 nan 0.000 0.401 310 L N 0.471 121.589 121.223 -0.175 0.000 2.013 310 L HA -0.236 4.101 4.340 -0.004 0.000 0.212 310 L C 2.866 179.619 176.870 -0.194 0.000 1.073 310 L CA 1.947 56.595 54.840 -0.321 0.000 0.753 310 L CB -1.759 40.123 42.059 -0.294 0.000 0.890 310 L HN 0.296 nan 8.230 nan 0.000 0.432 311 S N -1.101 114.538 115.700 -0.101 0.000 2.348 311 S HA -0.272 4.196 4.470 -0.004 0.000 0.221 311 S C 2.023 176.615 174.600 -0.014 0.000 1.033 311 S CA 1.800 59.970 58.200 -0.049 0.000 1.010 311 S CB -0.047 63.136 63.200 -0.029 0.000 0.891 311 S HN 0.515 nan 8.310 nan 0.000 0.442 312 Q N 0.059 119.858 119.800 -0.002 0.000 2.079 312 Q HA -0.089 4.249 4.340 -0.004 0.000 0.200 312 Q C 2.029 178.080 176.000 0.085 0.000 0.974 312 Q CA 1.621 57.445 55.803 0.035 0.000 0.840 312 Q CB -0.121 28.637 28.738 0.034 0.000 0.898 312 Q HN 0.648 nan 8.270 nan 0.000 0.430 313 E N -0.268 119.988 120.200 0.093 0.000 2.208 313 E HA -0.155 4.192 4.350 -0.004 0.000 0.193 313 E C 1.660 178.430 176.600 0.284 0.000 0.988 313 E CA 0.687 57.223 56.400 0.227 0.000 0.828 313 E CB 0.212 30.037 29.700 0.208 0.000 0.763 313 E HN 0.421 nan 8.360 nan 0.000 0.478 314 Q N 0.082 119.964 119.800 0.138 0.000 2.444 314 Q HA -0.079 4.259 4.340 -0.004 0.000 0.206 314 Q C 1.018 177.088 176.000 0.118 0.000 0.948 314 Q CA 0.539 56.435 55.803 0.154 0.000 0.946 314 Q CB 0.300 29.071 28.738 0.054 0.000 1.027 314 Q HN 0.388 nan 8.270 nan 0.000 0.513 315 E N -0.412 119.839 120.200 0.086 0.000 2.481 315 E HA 0.170 4.518 4.350 -0.004 0.000 0.198 315 E C 0.821 177.376 176.600 -0.075 0.000 1.027 315 E CA -0.101 56.304 56.400 0.008 0.000 0.900 315 E CB 0.409 30.121 29.700 0.021 0.000 0.993 315 E HN 0.088 nan 8.360 nan 0.000 0.482 316 G N 0.575 109.386 108.800 0.018 0.000 2.588 316 G HA2 0.136 4.094 3.960 -0.004 0.000 0.278 316 G HA3 0.136 4.094 3.960 -0.004 0.000 0.278 316 G C -0.594 173.998 174.900 -0.513 0.000 1.307 316 G CA -0.458 44.519 45.100 -0.204 0.000 1.016 316 G HN 0.251 nan 8.290 nan 0.000 0.503 317 H N -0.279 118.465 119.070 -0.543 0.000 2.970 317 H HA 0.259 4.812 4.556 -0.004 0.000 0.315 317 H C -0.940 174.113 175.328 -0.458 0.000 0.992 317 H CA -0.274 55.616 56.048 -0.263 0.000 1.363 317 H CB 1.463 31.174 29.762 -0.085 0.000 1.532 317 H HN 0.568 nan 8.280 nan 0.000 0.514 318 Y N 0.809 121.250 120.300 0.235 0.000 2.557 318 Y HA 0.031 4.579 4.550 -0.004 0.000 0.247 318 Y C 0.587 176.600 175.900 0.189 0.000 1.164 318 Y CA -0.728 57.471 58.100 0.165 0.000 1.218 318 Y CB 0.062 38.580 38.460 0.096 0.000 1.210 318 Y HN 0.493 nan 8.280 nan 0.000 0.529 319 Y N 2.966 123.404 120.300 0.230 0.000 2.683 319 Y HA 0.164 4.712 4.550 -0.004 0.000 0.340 319 Y C -0.092 175.859 175.900 0.086 0.000 1.245 319 Y CA -0.172 58.017 58.100 0.149 0.000 1.485 319 Y CB 0.497 39.102 38.460 0.241 0.000 1.328 319 Y HN 0.209 nan 8.280 nan 0.000 0.603 320 Q N 4.683 124.089 119.800 -0.657 0.000 2.786 320 Q HA 0.118 4.455 4.340 -0.004 0.000 0.240 320 Q C 0.337 175.791 176.000 -0.909 0.000 0.928 320 Q CA -0.279 55.157 55.803 -0.613 0.000 0.721 320 Q CB 0.921 29.508 28.738 -0.251 0.000 1.318 320 Q HN 0.840 nan 8.270 nan 0.000 0.474 321 E N 0.904 120.433 120.200 -1.118 0.000 2.501 321 E HA -0.229 4.119 4.350 -0.004 0.000 0.203 321 E C 0.206 176.655 176.600 -0.253 0.000 1.072 321 E CA 1.197 57.236 56.400 -0.601 0.000 0.885 321 E CB 0.199 29.775 29.700 -0.206 0.000 0.813 321 E HN 0.572 nan 8.360 nan 0.000 0.556 322 E N 0.556 120.608 120.200 -0.247 0.000 2.400 322 E HA 0.091 4.438 4.350 -0.004 0.000 0.195 322 E C -0.038 176.491 176.600 -0.118 0.000 1.012 322 E CA 0.216 56.533 56.400 -0.138 0.000 0.875 322 E CB 0.396 30.028 29.700 -0.114 0.000 0.859 322 E HN 0.150 nan 8.360 nan 0.000 0.498 323 K N 1.250 121.559 120.400 -0.151 0.000 2.203 323 K HA 0.214 4.531 4.320 -0.004 0.000 0.251 323 K C -0.386 176.155 176.600 -0.099 0.000 0.944 323 K CA -0.609 55.612 56.287 -0.109 0.000 0.829 323 K CB 1.931 34.369 32.500 -0.104 0.000 1.125 323 K HN -0.078 nan 8.250 nan 0.000 0.430 324 E N 1.867 122.015 120.200 -0.085 0.000 2.534 324 E HA -0.109 4.238 4.350 -0.004 0.000 0.264 324 E C -0.996 175.523 176.600 -0.135 0.000 0.981 324 E CA -0.211 56.132 56.400 -0.096 0.000 0.948 324 E CB 0.456 30.103 29.700 -0.088 0.000 0.934 324 E HN 0.211 nan 8.360 nan 0.000 0.459 325 L N 4.428 125.552 121.223 -0.164 0.000 2.275 325 L HA 0.294 4.631 4.340 -0.004 0.000 0.288 325 L C -0.835 175.823 176.870 -0.353 0.000 1.046 325 L CA 0.217 54.897 54.840 -0.267 0.000 0.805 325 L CB 1.158 43.040 42.059 -0.296 0.000 1.193 325 L HN 0.567 nan 8.230 nan 0.000 0.426 326 E N 3.538 123.461 120.200 -0.462 0.000 2.299 326 E HA 0.861 5.209 4.350 -0.004 0.000 0.265 326 E C -1.312 174.964 176.600 -0.540 0.000 0.911 326 E CA -1.135 54.948 56.400 -0.529 0.000 0.789 326 E CB 1.969 31.307 29.700 -0.604 0.000 1.246 326 E HN 0.695 nan 8.360 nan 0.000 0.427 327 A N 1.373 123.938 122.820 -0.426 0.000 2.408 327 A HA 0.576 4.893 4.320 -0.004 0.000 0.295 327 A C -0.930 176.701 177.584 0.078 0.000 1.040 327 A CA -0.649 51.251 52.037 -0.229 0.000 0.707 327 A CB 1.677 20.261 19.000 -0.692 0.000 1.235 327 A HN 0.428 nan 8.150 nan 0.000 0.418 328 T N 1.841 116.585 114.554 0.318 0.000 2.797 328 T HA 0.570 4.917 4.350 -0.004 0.000 0.279 328 T C -0.397 174.411 174.700 0.179 0.000 0.991 328 T CA -0.327 61.945 62.100 0.287 0.000 0.979 328 T CB 1.314 70.306 68.868 0.206 0.000 0.943 328 T HN 0.518 nan 8.240 nan 0.000 0.444 329 V N 5.217 125.246 119.914 0.191 0.000 2.547 329 V HA 0.704 4.822 4.120 -0.004 0.000 0.299 329 V C -0.364 175.827 176.094 0.161 0.000 1.040 329 V CA -0.709 61.719 62.300 0.213 0.000 0.913 329 V CB 1.591 33.571 31.823 0.262 0.000 0.992 329 V HN 0.912 nan 8.190 nan 0.000 0.449 330 Q N 3.030 122.903 119.800 0.121 0.000 2.522 330 Q HA 0.460 4.798 4.340 -0.004 0.000 0.285 330 Q C -1.538 174.404 176.000 -0.097 0.000 0.982 330 Q CA -1.027 54.788 55.803 0.021 0.000 0.805 330 Q CB 2.660 31.307 28.738 -0.152 0.000 1.457 330 Q HN 0.632 nan 8.270 nan 0.000 0.394 331 K N 1.311 121.508 120.400 -0.339 0.000 2.183 331 K HA 0.238 4.555 4.320 -0.004 0.000 0.274 331 K C -0.650 175.757 176.600 -0.322 0.000 1.009 331 K CA -0.428 55.490 56.287 -0.614 0.000 0.888 331 K CB 0.852 32.781 32.500 -0.950 0.000 1.078 331 K HN 0.542 nan 8.250 nan 0.000 0.459 332 D N 2.335 122.585 120.400 -0.250 0.000 2.383 332 D HA -0.112 4.526 4.640 -0.004 0.000 0.233 332 D C 0.960 177.172 176.300 -0.146 0.000 1.233 332 D CA 0.539 54.458 54.000 -0.135 0.000 0.881 332 D CB 0.875 41.610 40.800 -0.108 0.000 1.212 332 D HN 0.536 nan 8.370 nan 0.000 0.467 333 Q N 0.507 120.244 119.800 -0.105 0.000 2.369 333 Q HA -0.076 4.261 4.340 -0.004 0.000 0.206 333 Q C 0.158 176.102 176.000 -0.094 0.000 0.963 333 Q CA 1.270 57.015 55.803 -0.097 0.000 0.894 333 Q CB 0.155 28.844 28.738 -0.081 0.000 0.965 333 Q HN 0.322 nan 8.270 nan 0.000 0.475 334 D N 0.174 120.518 120.400 -0.093 0.000 2.325 334 D HA 0.055 4.693 4.640 -0.004 0.000 0.225 334 D C -0.293 175.945 176.300 -0.102 0.000 1.096 334 D CA 0.106 54.058 54.000 -0.081 0.000 0.844 334 D CB 0.113 40.876 40.800 -0.062 0.000 0.925 334 D HN 0.225 nan 8.370 nan 0.000 0.513 335 N N 0.695 119.303 118.700 -0.154 0.000 2.741 335 N HA -0.202 4.535 4.740 -0.004 0.000 0.251 335 N C -0.274 175.073 175.510 -0.271 0.000 1.112 335 N CA 0.636 53.551 53.050 -0.225 0.000 0.750 335 N CB -1.327 37.067 38.487 -0.156 0.000 1.119 335 N HN 0.459 nan 8.380 nan 0.000 0.561 336 Q N -1.001 118.670 119.800 -0.214 0.000 2.214 336 Q HA 0.380 4.717 4.340 -0.004 0.000 0.251 336 Q C -0.255 175.619 176.000 -0.210 0.000 0.936 336 Q CA -0.578 55.146 55.803 -0.131 0.000 0.894 336 Q CB 0.832 29.563 28.738 -0.012 0.000 1.252 336 Q HN 0.209 nan 8.270 nan 0.000 0.448 337 W N 1.622 122.988 121.300 0.111 0.000 2.287 337 W HA 0.276 4.930 4.660 -0.010 0.000 0.313 337 W C 0.276 176.891 176.519 0.160 0.000 1.267 337 W CA -0.024 57.408 57.345 0.145 0.000 1.201 337 W CB 1.121 30.708 29.460 0.212 0.000 1.196 337 W HN 0.528 nan 8.180 nan 0.000 0.536 338 T N 0.674 115.411 114.554 0.306 0.000 2.865 338 T HA 0.789 5.136 4.350 -0.004 0.000 0.294 338 T C -1.168 173.625 174.700 0.156 0.000 1.119 338 T CA -0.826 61.358 62.100 0.139 0.000 1.007 338 T CB 2.028 70.900 68.868 0.007 0.000 1.225 338 T HN 0.444 nan 8.240 nan 0.000 0.515 339 Y N -1.361 118.910 120.300 -0.048 0.000 2.670 339 Y HA 0.802 5.349 4.550 -0.005 0.000 0.334 339 Y C -1.448 174.477 175.900 0.041 0.000 1.185 339 Y CA -1.498 56.573 58.100 -0.048 0.000 1.053 339 Y CB 1.362 39.885 38.460 0.105 0.000 1.298 339 Y HN 1.032 nan 8.280 nan 0.000 0.459 340 K N 1.951 122.459 120.400 0.180 0.000 2.482 340 K HA 0.675 4.992 4.320 -0.004 0.000 0.251 340 K C -1.871 174.942 176.600 0.355 0.000 0.936 340 K CA -0.742 55.699 56.287 0.258 0.000 0.791 340 K CB 2.234 34.951 32.500 0.362 0.000 1.213 340 K HN 0.602 nan 8.250 nan 0.000 0.428 341 I N 4.531 125.277 120.570 0.294 0.000 2.331 341 I HA 0.331 4.498 4.170 -0.004 0.000 0.292 341 I C -0.085 176.100 176.117 0.113 0.000 0.998 341 I CA -0.171 61.196 61.300 0.113 0.000 1.267 341 I CB 0.172 38.151 38.000 -0.036 0.000 1.386 341 I HN 0.974 nan 8.210 nan 0.000 0.476 342 H N 3.723 122.716 119.070 -0.129 0.000 2.960 342 H HA 0.654 5.207 4.556 -0.005 0.000 0.323 342 H C -1.432 173.825 175.328 -0.118 0.000 1.326 342 H CA -1.004 54.981 56.048 -0.105 0.000 1.124 342 H CB 1.590 31.316 29.762 -0.060 0.000 1.853 342 H HN 0.419 nan 8.280 nan 0.000 0.536 343 Q N 1.675 121.431 119.800 -0.073 0.000 2.414 343 Q HA 0.206 4.544 4.340 -0.004 0.000 0.256 343 Q C -0.648 175.343 176.000 -0.015 0.000 0.974 343 Q CA -0.681 55.058 55.803 -0.108 0.000 0.723 343 Q CB 1.866 30.563 28.738 -0.067 0.000 1.281 343 Q HN 0.754 nan 8.270 nan 0.000 0.470 344 E N 1.064 121.278 120.200 0.023 0.000 3.132 344 E HA -0.266 4.082 4.350 -0.004 0.000 0.362 344 E C 0.802 177.453 176.600 0.086 0.000 1.473 344 E CA 1.756 58.184 56.400 0.046 0.000 1.471 344 E CB -0.731 28.957 29.700 -0.020 0.000 1.727 344 E HN 0.823 nan 8.360 nan 0.000 0.509 345 E N 2.774 122.947 120.200 -0.044 0.000 2.474 345 E HA 0.076 4.424 4.350 -0.004 0.000 0.194 345 E C 0.117 176.585 176.600 -0.221 0.000 1.041 345 E CA 0.587 56.900 56.400 -0.145 0.000 0.874 345 E CB -0.030 29.560 29.700 -0.183 0.000 0.914 345 E HN 0.250 nan 8.360 nan 0.000 0.498 346 K N 1.531 121.839 120.400 -0.153 0.000 2.310 346 K HA 0.326 4.643 4.320 -0.004 0.000 0.290 346 K C -0.140 176.378 176.600 -0.138 0.000 1.077 346 K CA -0.194 55.962 56.287 -0.218 0.000 0.922 346 K CB 0.978 33.400 32.500 -0.130 0.000 1.057 346 K HN 0.095 nan 8.250 nan 0.000 0.479 347 I N 5.298 125.717 120.570 -0.251 0.000 2.342 347 I HA 0.017 4.185 4.170 -0.004 0.000 0.291 347 I C 1.091 177.218 176.117 0.017 0.000 1.010 347 I CA -0.173 61.079 61.300 -0.081 0.000 1.308 347 I CB 0.899 38.828 38.000 -0.117 0.000 1.400 347 I HN 0.568 nan 8.210 nan 0.000 0.488 348 L N 5.382 126.677 121.223 0.121 0.000 2.470 348 L HA 0.298 4.635 4.340 -0.004 0.000 0.219 348 L C 0.645 177.706 176.870 0.319 0.000 1.071 348 L CA 0.349 55.335 54.840 0.244 0.000 0.850 348 L CB 0.013 42.190 42.059 0.197 0.000 1.040 348 L HN 0.546 nan 8.230 nan 0.000 0.475 349 K N 0.602 121.165 120.400 0.272 0.000 2.598 349 K HA 0.474 4.792 4.320 -0.004 0.000 0.271 349 K C -1.731 174.969 176.600 0.166 0.000 0.947 349 K CA -0.545 55.905 56.287 0.271 0.000 0.854 349 K CB 2.616 35.383 32.500 0.446 0.000 1.401 349 K HN -0.175 nan 8.250 nan 0.000 0.415 350 V N -0.862 119.081 119.914 0.048 0.000 2.876 350 V HA 1.006 5.124 4.120 -0.004 0.000 0.312 350 V C -0.355 175.515 176.094 -0.373 0.000 1.085 350 V CA -0.291 61.944 62.300 -0.108 0.000 0.945 350 V CB 1.578 33.442 31.823 0.068 0.000 1.017 350 V HN 0.862 nan 8.190 nan 0.000 0.428 351 G N 1.797 110.060 108.800 -0.894 0.000 2.690 351 G HA2 0.709 4.666 3.960 -0.004 0.000 0.291 351 G HA3 0.709 4.666 3.960 -0.004 0.000 0.291 351 G C -1.771 172.813 174.900 -0.527 0.000 1.403 351 G CA -0.937 43.692 45.100 -0.784 0.000 0.864 351 G HN 0.952 nan 8.290 nan 0.000 0.480 352 K N 0.443 120.649 120.400 -0.323 0.000 2.513 352 K HA 0.474 4.791 4.320 -0.004 0.000 0.251 352 K C -1.732 174.757 176.600 -0.186 0.000 0.939 352 K CA -0.695 55.494 56.287 -0.163 0.000 0.793 352 K CB 1.941 34.415 32.500 -0.044 0.000 1.241 352 K HN 0.432 nan 8.250 nan 0.000 0.431 353 Y N 1.044 121.471 120.300 0.212 0.000 2.352 353 Y HA 0.421 4.969 4.550 -0.004 0.000 0.326 353 Y C 0.709 176.696 175.900 0.144 0.000 1.166 353 Y CA -0.462 57.748 58.100 0.183 0.000 1.182 353 Y CB 1.654 40.241 38.460 0.213 0.000 1.216 353 Y HN 0.687 nan 8.280 nan 0.000 0.474 354 A N 3.376 126.367 122.820 0.285 0.000 2.520 354 A HA 0.131 4.448 4.320 -0.004 0.000 0.235 354 A C 0.127 177.811 177.584 0.167 0.000 1.065 354 A CA -0.521 51.620 52.037 0.173 0.000 0.764 354 A CB -0.139 18.943 19.000 0.136 0.000 1.002 354 A HN 0.790 nan 8.150 nan 0.000 0.502 355 K N 0.435 120.901 120.400 0.109 0.000 2.414 355 K HA 0.299 4.617 4.320 -0.004 0.000 0.272 355 K C 0.100 176.752 176.600 0.086 0.000 0.993 355 K CA -0.112 56.229 56.287 0.091 0.000 0.964 355 K CB 0.462 32.987 32.500 0.042 0.000 0.925 355 K HN 0.608 nan 8.250 nan 0.000 0.487 356 V N 0.143 120.113 119.914 0.094 0.000 2.465 356 V HA 0.153 4.270 4.120 -0.004 0.000 0.279 356 V C 1.096 177.203 176.094 0.023 0.000 1.045 356 V CA -0.433 61.906 62.300 0.065 0.000 0.938 356 V CB 1.497 33.376 31.823 0.093 0.000 0.986 356 V HN 0.855 nan 8.190 nan 0.000 0.467 357 K N 4.210 124.609 120.400 -0.001 0.000 2.005 357 K HA -0.051 4.267 4.320 -0.004 0.000 0.206 357 K C 1.183 177.745 176.600 -0.063 0.000 1.044 357 K CA 1.014 57.286 56.287 -0.025 0.000 0.942 357 K CB -0.163 32.322 32.500 -0.026 0.000 0.727 357 K HN 0.906 nan 8.250 nan 0.000 0.439 358 N N 1.394 120.036 118.700 -0.097 0.000 2.355 358 N HA -0.114 4.624 4.740 -0.004 0.000 0.282 358 N C 0.523 175.921 175.510 -0.187 0.000 1.374 358 N CA -0.049 52.876 53.050 -0.208 0.000 0.929 358 N CB 0.530 38.890 38.487 -0.213 0.000 1.278 358 N HN 0.228 nan 8.380 nan 0.000 0.491 359 T N 2.442 116.883 114.554 -0.188 0.000 2.867 359 T HA -0.179 4.168 4.350 -0.004 0.000 0.268 359 T C 1.001 175.679 174.700 -0.036 0.000 1.057 359 T CA 1.259 63.311 62.100 -0.081 0.000 1.136 359 T CB -0.192 68.657 68.868 -0.033 0.000 0.874 359 T HN 0.774 nan 8.240 nan 0.000 0.466 360 H N 0.287 119.359 119.070 0.004 0.000 2.655 360 H HA 0.508 5.062 4.556 -0.002 0.000 0.309 360 H C 0.041 175.362 175.328 -0.011 0.000 1.180 360 H CA -0.590 55.456 56.048 -0.003 0.000 1.087 360 H CB -1.105 28.654 29.762 -0.006 0.000 1.494 360 H HN 0.007 nan 8.280 nan 0.000 0.515 361 T N 0.775 115.352 114.554 0.038 0.000 2.909 361 T HA 0.056 4.404 4.350 -0.004 0.000 0.289 361 T C 0.468 175.171 174.700 0.005 0.000 1.005 361 T CA -0.818 61.295 62.100 0.022 0.000 1.084 361 T CB 0.812 69.665 68.868 -0.024 0.000 0.975 361 T HN 0.503 nan 8.240 nan 0.000 0.509 362 N N 1.053 119.718 118.700 -0.057 0.000 2.492 362 N HA 0.063 4.801 4.740 -0.004 0.000 0.262 362 N C 1.418 176.853 175.510 -0.124 0.000 1.202 362 N CA 0.179 53.155 53.050 -0.124 0.000 0.926 362 N CB 1.238 39.571 38.487 -0.257 0.000 1.078 362 N HN 0.771 nan 8.380 nan 0.000 0.454 363 G N 4.078 112.845 108.800 -0.056 0.000 2.404 363 G HA2 -0.172 3.785 3.960 -0.004 0.000 0.215 363 G HA3 -0.172 3.785 3.960 -0.004 0.000 0.215 363 G C 1.535 176.417 174.900 -0.031 0.000 1.174 363 G CA 0.338 45.449 45.100 0.019 0.000 0.780 363 G HN 0.643 nan 8.290 nan 0.000 0.537 364 I N 0.975 121.512 120.570 -0.055 0.000 2.361 364 I HA -0.099 4.068 4.170 -0.004 0.000 0.251 364 I C 2.578 178.565 176.117 -0.218 0.000 1.133 364 I CA 0.971 62.284 61.300 0.021 0.000 1.413 364 I CB -0.854 37.189 38.000 0.071 0.000 1.073 364 I HN 0.242 nan 8.210 nan 0.000 0.424 365 R N 1.107 121.231 120.500 -0.627 0.000 2.062 365 R HA -0.131 4.207 4.340 -0.004 0.000 0.231 365 R C 2.449 178.567 176.300 -0.302 0.000 1.136 365 R CA 1.151 56.804 56.100 -0.746 0.000 0.948 365 R CB -0.210 29.635 30.300 -0.759 0.000 0.845 365 R HN 0.244 nan 8.270 nan 0.000 0.430 366 L N 0.885 121.954 121.223 -0.257 0.000 1.989 366 L HA -0.237 4.101 4.340 -0.004 0.000 0.211 366 L C 2.582 179.186 176.870 -0.444 0.000 1.071 366 L CA 0.980 55.648 54.840 -0.286 0.000 0.749 366 L CB -0.564 41.376 42.059 -0.199 0.000 0.890 366 L HN 0.276 nan 8.230 nan 0.000 0.431 367 L N 0.131 121.089 121.223 -0.441 0.000 2.042 367 L HA -0.198 4.139 4.340 -0.004 0.000 0.210 367 L C 2.571 179.359 176.870 -0.137 0.000 1.076 367 L CA 2.132 56.680 54.840 -0.487 0.000 0.749 367 L CB -0.829 41.059 42.059 -0.286 0.000 0.893 367 L HN 0.185 nan 8.230 nan 0.000 0.432 368 A N -1.289 121.622 122.820 0.152 0.000 1.972 368 A HA -0.233 4.085 4.320 -0.004 0.000 0.219 368 A C 2.151 179.752 177.584 0.028 0.000 1.169 368 A CA 1.705 53.952 52.037 0.349 0.000 0.635 368 A CB -0.488 18.769 19.000 0.429 0.000 0.810 368 A HN 0.691 nan 8.150 nan 0.000 0.446 369 Q N -0.570 119.158 119.800 -0.120 0.000 2.079 369 Q HA -0.081 4.256 4.340 -0.004 0.000 0.200 369 Q C 2.127 177.959 176.000 -0.281 0.000 0.974 369 Q CA 1.468 57.141 55.803 -0.218 0.000 0.840 369 Q CB -0.349 28.258 28.738 -0.218 0.000 0.898 369 Q HN 0.478 nan 8.270 nan 0.000 0.430 370 V N 0.514 120.241 119.914 -0.311 0.000 2.295 370 V HA -0.237 3.880 4.120 -0.004 0.000 0.246 370 V C 2.278 178.284 176.094 -0.148 0.000 1.049 370 V CA 1.462 63.584 62.300 -0.297 0.000 1.024 370 V CB -0.470 31.178 31.823 -0.293 0.000 0.648 370 V HN 0.184 nan 8.190 nan 0.000 0.447 371 V N -0.271 119.568 119.914 -0.126 0.000 2.287 371 V HA -0.348 3.769 4.120 -0.004 0.000 0.248 371 V C 2.461 178.528 176.094 -0.044 0.000 1.053 371 V CA 2.245 64.457 62.300 -0.146 0.000 1.027 371 V CB -0.784 30.920 31.823 -0.199 0.000 0.646 371 V HN 0.610 nan 8.190 nan 0.000 0.447 372 Q N -0.376 119.330 119.800 -0.157 0.000 2.119 372 Q HA -0.208 4.130 4.340 -0.004 0.000 0.201 372 Q C 2.349 178.344 176.000 -0.007 0.000 0.972 372 Q CA 1.373 57.067 55.803 -0.182 0.000 0.847 372 Q CB -0.224 28.131 28.738 -0.638 0.000 0.903 372 Q HN 0.605 nan 8.270 nan 0.000 0.433 373 K N 0.592 120.912 120.400 -0.133 0.000 2.057 373 K HA -0.120 4.197 4.320 -0.004 0.000 0.207 373 K C 2.047 178.621 176.600 -0.043 0.000 1.049 373 K CA 1.161 57.366 56.287 -0.136 0.000 0.931 373 K CB -0.112 32.191 32.500 -0.329 0.000 0.714 373 K HN 0.194 nan 8.250 nan 0.000 0.440 374 I N 0.507 121.073 120.570 -0.007 0.000 2.226 374 I HA -0.203 3.964 4.170 -0.004 0.000 0.245 374 I C 2.520 178.700 176.117 0.106 0.000 1.100 374 I CA 1.411 62.682 61.300 -0.047 0.000 1.374 374 I CB -0.721 37.282 38.000 0.005 0.000 1.057 374 I HN 0.294 nan 8.210 nan 0.000 0.413 375 G N 0.912 109.891 108.800 0.298 0.000 2.418 375 G HA2 -0.228 3.729 3.960 -0.004 0.000 0.217 375 G HA3 -0.228 3.729 3.960 -0.004 0.000 0.217 375 G C 1.740 176.632 174.900 -0.012 0.000 1.158 375 G CA 0.583 45.743 45.100 0.100 0.000 0.771 375 G HN 0.303 nan 8.290 nan 0.000 0.545 376 K N 0.127 120.638 120.400 0.185 0.000 2.032 376 K HA -0.112 4.205 4.320 -0.004 0.000 0.209 376 K C 2.390 179.095 176.600 0.176 0.000 1.048 376 K CA 1.471 57.899 56.287 0.234 0.000 0.927 376 K CB -0.161 32.467 32.500 0.212 0.000 0.712 376 K HN 0.457 nan 8.250 nan 0.000 0.441 377 E N 0.534 120.744 120.200 0.016 0.000 2.077 377 E HA -0.195 4.153 4.350 -0.004 0.000 0.193 377 E C 1.858 178.490 176.600 0.053 0.000 0.989 377 E CA 1.178 57.484 56.400 -0.156 0.000 0.800 377 E CB -0.041 29.416 29.700 -0.405 0.000 0.746 377 E HN 0.336 nan 8.360 nan 0.000 0.452 378 A N 0.890 123.781 122.820 0.118 0.000 1.930 378 A HA -0.121 4.196 4.320 -0.004 0.000 0.217 378 A C 2.204 179.881 177.584 0.154 0.000 1.175 378 A CA 0.868 53.080 52.037 0.292 0.000 0.627 378 A CB -0.599 18.511 19.000 0.184 0.000 0.815 378 A HN 0.377 nan 8.150 nan 0.000 0.443 379 L N -0.504 120.742 121.223 0.038 0.000 2.012 379 L HA -0.183 4.154 4.340 -0.004 0.000 0.210 379 L C 2.573 179.518 176.870 0.124 0.000 1.073 379 L CA 1.441 56.271 54.840 -0.016 0.000 0.748 379 L CB -0.335 41.740 42.059 0.026 0.000 0.891 379 L HN 0.288 nan 8.230 nan 0.000 0.431 380 V N 0.161 120.212 119.914 0.229 0.000 2.261 380 V HA -0.316 3.801 4.120 -0.004 0.000 0.246 380 V C 2.258 178.474 176.094 0.204 0.000 1.047 380 V CA 1.916 64.392 62.300 0.294 0.000 1.015 380 V CB -0.253 31.804 31.823 0.389 0.000 0.642 380 V HN 0.320 nan 8.190 nan 0.000 0.446 381 I N -1.463 119.080 120.570 -0.045 0.000 2.163 381 I HA -0.215 3.953 4.170 -0.004 0.000 0.240 381 I C 2.103 177.733 176.117 -0.812 0.000 1.081 381 I CA 1.808 62.805 61.300 -0.505 0.000 1.353 381 I CB -0.294 37.058 38.000 -1.081 0.000 1.054 381 I HN 0.411 nan 8.210 nan 0.000 0.407 382 W N 0.114 121.177 121.300 -0.395 0.000 3.008 382 W HA 0.347 5.004 4.660 -0.005 0.000 0.355 382 W C 1.386 177.527 176.519 -0.631 0.000 1.095 382 W CA 0.586 57.547 57.345 -0.641 0.000 1.738 382 W CB -0.033 29.032 29.460 -0.657 0.000 1.091 382 W HN 0.367 nan 8.180 nan 0.000 0.574 383 G N 2.499 111.107 108.800 -0.320 0.000 2.153 383 G HA2 -0.318 3.640 3.960 -0.004 0.000 0.252 383 G HA3 -0.318 3.640 3.960 -0.004 0.000 0.252 383 G C 0.130 174.623 174.900 -0.678 0.000 0.994 383 G CA 0.656 45.487 45.100 -0.449 0.000 0.698 383 G HN 0.417 nan 8.290 nan 0.000 0.521 384 R N -1.611 118.678 120.500 -0.352 0.000 2.692 384 R HA 0.713 5.050 4.340 -0.004 0.000 0.269 384 R C -0.545 175.603 176.300 -0.252 0.000 1.030 384 R CA -1.397 54.520 56.100 -0.306 0.000 0.882 384 R CB 0.802 30.991 30.300 -0.185 0.000 1.250 384 R HN 0.027 nan 8.270 nan 0.000 0.465 385 I N 2.226 122.628 120.570 -0.279 0.000 2.496 385 I HA 0.277 4.445 4.170 -0.004 0.000 0.285 385 I C -1.891 174.107 176.117 -0.199 0.000 1.080 385 I CA -2.467 58.662 61.300 -0.284 0.000 1.404 385 I CB 0.342 38.149 38.000 -0.322 0.000 1.403 385 I HN 0.579 nan 8.210 nan 0.000 0.539 386 P HA 0.230 nan 4.420 nan 0.000 0.276 386 P C -0.553 176.564 177.300 -0.304 0.000 1.252 386 P CA -0.735 62.132 63.100 -0.389 0.000 0.802 386 P CB 0.811 32.106 31.700 -0.675 0.000 1.035 387 K N 1.506 121.703 120.400 -0.339 0.000 2.227 387 K HA 0.326 4.644 4.320 -0.004 0.000 0.280 387 K C -1.013 175.332 176.600 -0.425 0.000 1.041 387 K CA -0.353 55.784 56.287 -0.251 0.000 0.905 387 K CB 0.030 32.373 32.500 -0.261 0.000 1.068 387 K HN 0.205 nan 8.250 nan 0.000 0.470 388 F N 2.783 122.576 119.950 -0.263 0.000 2.379 388 F HA 0.244 4.769 4.527 -0.003 0.000 0.332 388 F C 0.607 176.134 175.800 -0.455 0.000 1.096 388 F CA -0.422 57.426 58.000 -0.254 0.000 1.105 388 F CB 1.034 40.014 39.000 -0.034 0.000 1.189 388 F HN 0.432 nan 8.300 nan 0.000 0.515 389 H N 4.635 123.761 119.070 0.093 0.000 2.685 389 H HA 0.397 4.950 4.556 -0.005 0.000 0.307 389 H C -0.751 174.555 175.328 -0.037 0.000 1.017 389 H CA -0.435 55.605 56.048 -0.013 0.000 1.237 389 H CB 0.927 30.714 29.762 0.041 0.000 1.409 389 H HN 0.396 nan 8.280 nan 0.000 0.488 390 L N 5.415 126.563 121.223 -0.126 0.000 2.295 390 L HA 0.310 4.647 4.340 -0.004 0.000 0.285 390 L C -1.867 175.000 176.870 -0.004 0.000 1.035 390 L CA -1.991 52.749 54.840 -0.166 0.000 0.806 390 L CB 1.917 43.630 42.059 -0.576 0.000 1.214 390 L HN 0.330 nan 8.230 nan 0.000 0.426 391 P HA 0.106 nan 4.420 nan 0.000 0.230 391 P C -0.650 176.714 177.300 0.108 0.000 1.791 391 P CA 0.203 63.369 63.100 0.111 0.000 1.020 391 P CB 0.694 32.494 31.700 0.168 0.000 1.977 392 V N 0.540 120.519 119.914 0.109 0.000 3.147 392 V HA 0.269 4.386 4.120 -0.004 0.000 0.299 392 V C -0.878 175.251 176.094 0.058 0.000 1.302 392 V CA -1.044 61.312 62.300 0.094 0.000 1.015 392 V CB 2.732 34.586 31.823 0.053 0.000 1.086 392 V HN 0.157 nan 8.190 nan 0.000 0.437 393 E N 3.779 123.980 120.200 0.003 0.000 2.344 393 E HA 0.211 4.558 4.350 -0.004 0.000 0.270 393 E C 1.127 177.501 176.600 -0.376 0.000 1.021 393 E CA 0.118 56.465 56.400 -0.089 0.000 0.887 393 E CB 0.996 30.695 29.700 -0.002 0.000 0.997 393 E HN 0.641 nan 8.360 nan 0.000 0.429 394 R N 3.873 123.966 120.500 -0.679 0.000 2.112 394 R HA -0.243 4.094 4.340 -0.004 0.000 0.242 394 R C 1.694 177.735 176.300 -0.432 0.000 1.137 394 R CA 2.070 57.468 56.100 -1.171 0.000 0.944 394 R CB -0.042 29.928 30.300 -0.550 0.000 0.857 394 R HN 0.659 nan 8.270 nan 0.000 0.435 395 E N -0.041 120.085 120.200 -0.124 0.000 2.085 395 E HA -0.193 4.155 4.350 -0.004 0.000 0.194 395 E C 1.981 178.639 176.600 0.096 0.000 0.994 395 E CA 1.496 57.933 56.400 0.062 0.000 0.801 395 E CB -0.056 29.705 29.700 0.101 0.000 0.743 395 E HN 0.342 nan 8.360 nan 0.000 0.453 396 I N 0.349 120.981 120.570 0.103 0.000 2.252 396 I HA -0.239 3.929 4.170 -0.004 0.000 0.245 396 I C 2.234 178.514 176.117 0.272 0.000 1.102 396 I CA 0.956 62.411 61.300 0.258 0.000 1.385 396 I CB -0.639 37.504 38.000 0.239 0.000 1.064 396 I HN 0.324 nan 8.210 nan 0.000 0.414 397 W N 2.078 123.329 121.300 -0.080 0.000 2.355 397 W HA -0.202 4.453 4.660 -0.009 0.000 0.309 397 W C 2.087 178.556 176.519 -0.084 0.000 1.206 397 W CA 1.665 58.946 57.345 -0.106 0.000 1.284 397 W CB -0.119 29.172 29.460 -0.281 0.000 1.145 397 W HN 0.216 nan 8.180 nan 0.000 0.502 398 E N 0.005 120.125 120.200 -0.133 0.000 2.265 398 E HA -0.293 4.055 4.350 -0.004 0.000 0.196 398 E C 1.922 178.039 176.600 -0.805 0.000 0.996 398 E CA 1.237 57.436 56.400 -0.334 0.000 0.832 398 E CB -0.247 29.326 29.700 -0.212 0.000 0.756 398 E HN 0.226 nan 8.360 nan 0.000 0.491 399 Q N -0.642 118.824 119.800 -0.557 0.000 2.269 399 Q HA -0.090 4.247 4.340 -0.004 0.000 0.201 399 Q C 0.749 176.076 176.000 -1.121 0.000 0.946 399 Q CA 1.166 56.522 55.803 -0.746 0.000 0.877 399 Q CB 0.128 28.514 28.738 -0.587 0.000 0.963 399 Q HN 0.329 nan 8.270 nan 0.000 0.472 400 W N -1.094 120.023 121.300 -0.305 0.000 2.865 400 W HA 0.206 4.875 4.660 0.015 0.000 0.300 400 W C 1.484 177.690 176.519 -0.522 0.000 1.096 400 W CA -0.540 56.612 57.345 -0.322 0.000 1.524 400 W CB -0.565 28.861 29.460 -0.056 0.000 0.991 400 W HN 0.232 nan 8.180 nan 0.000 0.571 401 W N 3.047 123.910 121.300 -0.728 0.000 2.308 401 W HA -0.264 4.392 4.660 -0.006 0.000 0.301 401 W C 1.170 177.358 176.519 -0.553 0.000 1.220 401 W CA 1.983 58.731 57.345 -0.994 0.000 1.240 401 W CB -1.375 26.959 29.460 -1.876 0.000 1.142 401 W HN 0.093 nan 8.180 nan 0.000 0.521 402 D N 0.343 119.587 120.400 -1.927 0.000 2.309 402 D HA -0.229 4.408 4.640 -0.004 0.000 0.212 402 D C 1.327 177.199 176.300 -0.713 0.000 0.968 402 D CA 0.984 53.986 54.000 -1.665 0.000 0.882 402 D CB -1.146 38.537 40.800 -1.861 0.000 0.918 402 D HN 0.250 nan 8.370 nan 0.000 0.503 403 N N -0.184 118.095 118.700 -0.701 0.000 2.494 403 N HA -0.094 4.644 4.740 -0.004 0.000 0.182 403 N C 0.098 175.105 175.510 -0.839 0.000 1.076 403 N CA 0.550 53.159 53.050 -0.735 0.000 0.908 403 N CB 0.047 37.983 38.487 -0.919 0.000 0.967 403 N HN 0.422 nan 8.380 nan 0.000 0.449 404 Y N -2.099 118.192 120.300 -0.016 0.000 2.719 404 Y HA 0.280 4.825 4.550 -0.008 0.000 0.251 404 Y C 0.047 176.008 175.900 0.102 0.000 1.159 404 Y CA -1.054 57.065 58.100 0.030 0.000 1.166 404 Y CB -0.156 38.318 38.460 0.023 0.000 1.219 404 Y HN 0.033 nan 8.280 nan 0.000 0.551 405 W N 2.151 123.392 121.300 -0.097 0.000 2.433 405 W HA 0.319 4.975 4.660 -0.006 0.000 0.315 405 W C -0.400 176.059 176.519 -0.100 0.000 1.087 405 W CA -0.215 57.088 57.345 -0.070 0.000 1.205 405 W CB 1.708 31.143 29.460 -0.042 0.000 1.288 405 W HN 0.168 nan 8.180 nan 0.000 0.504 406 Q N 2.801 122.362 119.800 -0.399 0.000 2.164 406 Q HA 0.059 4.396 4.340 -0.004 0.000 0.226 406 Q C 0.334 176.129 176.000 -0.342 0.000 0.813 406 Q CA 0.103 55.740 55.803 -0.277 0.000 0.978 406 Q CB 0.949 29.542 28.738 -0.242 0.000 1.149 406 Q HN 0.315 nan 8.270 nan 0.000 0.489 407 V N -2.403 117.102 119.914 -0.681 0.000 3.093 407 V HA 0.536 4.654 4.120 -0.004 0.000 0.320 407 V C 1.052 177.013 176.094 -0.222 0.000 1.093 407 V CA -0.194 61.764 62.300 -0.569 0.000 1.016 407 V CB 1.426 32.522 31.823 -1.213 0.000 1.096 407 V HN 0.223 nan 8.190 nan 0.000 0.452 408 T N -2.044 112.472 114.554 -0.062 0.000 3.107 408 T HA 0.163 4.510 4.350 -0.004 0.000 0.249 408 T C 0.424 175.299 174.700 0.292 0.000 1.096 408 T CA -0.101 62.099 62.100 0.166 0.000 1.012 408 T CB -0.277 68.717 68.868 0.209 0.000 0.977 408 T HN 0.845 nan 8.240 nan 0.000 0.527 409 W N 0.798 122.316 121.300 0.364 0.000 2.497 409 W HA 0.762 5.420 4.660 -0.004 0.000 0.359 409 W C -1.149 175.599 176.519 0.381 0.000 1.131 409 W CA -1.971 55.559 57.345 0.308 0.000 1.280 409 W CB 0.578 30.183 29.460 0.242 0.000 1.319 409 W HN -0.086 nan 8.180 nan 0.000 0.626 410 I N 3.208 124.058 120.570 0.467 0.000 2.500 410 I HA 0.214 4.381 4.170 -0.004 0.000 0.286 410 I C -2.117 173.954 176.117 -0.076 0.000 1.063 410 I CA -2.125 59.177 61.300 0.003 0.000 1.062 410 I CB 2.313 40.075 38.000 -0.397 0.000 1.223 410 I HN 0.013 nan 8.210 nan 0.000 0.435 411 P HA 0.246 nan 4.420 nan 0.000 0.278 411 P C -1.085 175.899 177.300 -0.527 0.000 1.266 411 P CA -0.374 62.670 63.100 -0.093 0.000 0.807 411 P CB 1.215 33.093 31.700 0.297 0.000 1.094 412 D N 0.161 120.380 120.400 -0.301 0.000 2.313 412 D HA 0.335 4.972 4.640 -0.004 0.000 0.247 412 D C -0.414 175.755 176.300 -0.218 0.000 1.094 412 D CA 0.855 54.627 54.000 -0.381 0.000 0.925 412 D CB 0.564 41.254 40.800 -0.183 0.000 1.188 412 D HN 0.402 nan 8.370 nan 0.000 0.430 413 W N 0.360 121.553 121.300 -0.179 0.000 3.248 413 W HA 0.379 5.040 4.660 0.002 0.000 0.311 413 W C -1.469 174.739 176.519 -0.518 0.000 1.258 413 W CA -1.152 55.987 57.345 -0.343 0.000 1.191 413 W CB -0.058 29.172 29.460 -0.383 0.000 1.389 413 W HN 0.230 nan 8.180 nan 0.000 0.561 414 D N -0.037 120.134 120.400 -0.381 0.000 2.614 414 D HA 0.757 5.395 4.640 -0.004 0.000 0.264 414 D C -1.544 174.178 176.300 -0.964 0.000 1.092 414 D CA -0.880 52.813 54.000 -0.511 0.000 1.071 414 D CB 1.349 42.122 40.800 -0.046 0.000 1.443 414 D HN 0.102 nan 8.370 nan 0.000 0.528 415 F N -0.522 119.475 119.950 0.078 0.000 2.520 415 F HA 0.592 5.119 4.527 0.000 0.000 0.322 415 F C 0.269 176.105 175.800 0.060 0.000 1.103 415 F CA -0.982 57.031 58.000 0.021 0.000 0.926 415 F CB 2.171 41.167 39.000 -0.005 0.000 1.154 415 F HN 0.400 nan 8.300 nan 0.000 0.453 416 V N -1.397 118.623 119.914 0.177 0.000 3.158 416 V HA 0.815 4.933 4.120 -0.004 0.000 0.311 416 V C -0.739 175.420 176.094 0.108 0.000 1.181 416 V CA -0.897 61.479 62.300 0.126 0.000 1.054 416 V CB 1.883 33.762 31.823 0.092 0.000 1.085 416 V HN 0.617 nan 8.190 nan 0.000 0.446 417 S N 0.685 116.433 115.700 0.081 0.000 2.449 417 S HA 0.584 5.051 4.470 -0.004 0.000 0.310 417 S C -0.143 174.486 174.600 0.048 0.000 1.096 417 S CA -0.414 57.825 58.200 0.065 0.000 1.095 417 S CB 1.349 64.583 63.200 0.057 0.000 1.007 417 S HN 0.940 nan 8.310 nan 0.000 0.474 418 T N 5.313 119.890 114.554 0.039 0.000 2.727 418 T HA 0.298 4.645 4.350 -0.004 0.000 0.295 418 T C -2.247 172.463 174.700 0.016 0.000 0.915 418 T CA -0.920 61.193 62.100 0.021 0.000 1.066 418 T CB 0.028 68.895 68.868 -0.003 0.000 0.891 418 T HN 0.299 nan 8.240 nan 0.000 0.516 419 P HA 0.193 nan 4.420 nan 0.000 0.271 419 P C -1.856 175.445 177.300 0.003 0.000 1.218 419 P CA -1.468 61.647 63.100 0.025 0.000 0.780 419 P CB 0.292 32.021 31.700 0.049 0.000 0.901 420 P HA -0.177 nan 4.420 nan 0.000 0.216 420 P C 1.382 178.658 177.300 -0.039 0.000 1.150 420 P CA 0.803 63.890 63.100 -0.021 0.000 0.843 420 P CB -0.063 31.629 31.700 -0.013 0.000 0.787 421 L N -0.695 120.512 121.223 -0.026 0.000 2.083 421 L HA -0.112 4.225 4.340 -0.004 0.000 0.209 421 L C 2.085 178.856 176.870 -0.165 0.000 1.083 421 L CA 1.749 56.556 54.840 -0.056 0.000 0.752 421 L CB -1.081 40.987 42.059 0.015 0.000 0.899 421 L HN -0.184 nan 8.230 nan 0.000 0.433 422 V N -0.109 119.739 119.914 -0.110 0.000 2.515 422 V HA -0.240 3.878 4.120 -0.004 0.000 0.250 422 V C 2.670 178.706 176.094 -0.098 0.000 1.058 422 V CA 1.745 63.954 62.300 -0.150 0.000 1.064 422 V CB -0.721 31.140 31.823 0.063 0.000 0.675 422 V HN 0.464 nan 8.190 nan 0.000 0.461 423 R N -0.362 120.088 120.500 -0.082 0.000 2.092 423 R HA -0.061 4.276 4.340 -0.004 0.000 0.231 423 R C 2.232 178.468 176.300 -0.107 0.000 1.119 423 R CA 1.228 57.282 56.100 -0.077 0.000 0.970 423 R CB -0.344 29.906 30.300 -0.082 0.000 0.864 423 R HN 0.419 nan 8.270 nan 0.000 0.440 424 L N 0.022 121.154 121.223 -0.150 0.000 2.095 424 L HA -0.040 4.298 4.340 -0.004 0.000 0.204 424 L C 2.704 179.413 176.870 -0.267 0.000 1.080 424 L CA 0.889 55.632 54.840 -0.162 0.000 0.759 424 L CB -0.538 41.445 42.059 -0.127 0.000 0.914 424 L HN 0.184 nan 8.230 nan 0.000 0.439 425 A N 0.129 122.660 122.820 -0.481 0.000 1.883 425 A HA -0.232 4.086 4.320 -0.004 0.000 0.217 425 A C 1.950 179.048 177.584 -0.810 0.000 1.186 425 A CA 1.662 53.155 52.037 -0.907 0.000 0.624 425 A CB -0.920 16.826 19.000 -2.091 0.000 0.822 425 A HN 0.349 nan 8.150 nan 0.000 0.444 426 F N 0.275 119.925 119.950 -0.501 0.000 2.771 426 F HA -0.019 4.507 4.527 -0.003 0.000 0.299 426 F C 1.941 177.621 175.800 -0.199 0.000 1.177 426 F CA 0.615 58.437 58.000 -0.297 0.000 1.450 426 F CB -0.233 38.635 39.000 -0.220 0.000 1.114 426 F HN 0.190 nan 8.300 nan 0.000 0.587 427 N N 0.233 118.872 118.700 -0.101 0.000 2.381 427 N HA -0.068 4.669 4.740 -0.004 0.000 0.182 427 N C 1.602 177.060 175.510 -0.088 0.000 1.025 427 N CA 0.846 53.849 53.050 -0.078 0.000 0.888 427 N CB -0.196 38.237 38.487 -0.090 0.000 0.965 427 N HN 0.293 nan 8.380 nan 0.000 0.438 428 L N -0.077 121.061 121.223 -0.141 0.000 2.599 428 L HA 0.118 4.455 4.340 -0.004 0.000 0.230 428 L C 0.155 176.968 176.870 -0.094 0.000 1.141 428 L CA -0.067 54.704 54.840 -0.115 0.000 0.877 428 L CB -0.057 41.922 42.059 -0.134 0.000 1.009 428 L HN -0.177 nan 8.230 nan 0.000 0.447 429 V N 0.618 120.481 119.914 -0.084 0.000 2.614 429 V HA 0.649 4.766 4.120 -0.004 0.000 0.291 429 V C 0.749 176.823 176.094 -0.033 0.000 1.049 429 V CA 0.125 62.394 62.300 -0.052 0.000 1.038 429 V CB 0.815 32.631 31.823 -0.012 0.000 0.980 429 V HN 0.373 nan 8.190 nan 0.000 0.481 430 G N 2.526 111.310 108.800 -0.027 0.000 2.427 430 G HA2 0.551 4.508 3.960 -0.004 0.000 0.306 430 G HA3 0.551 4.508 3.960 -0.004 0.000 0.306 430 G C -1.242 173.655 174.900 -0.004 0.000 1.280 430 G CA 0.172 45.263 45.100 -0.014 0.000 0.837 430 G HN 0.775 nan 8.290 nan 0.000 0.482 431 D N 0.000 120.402 120.400 0.004 0.000 6.856 431 D HA 0.000 4.637 4.640 -0.004 0.000 0.175 431 D CA 0.000 54.008 54.000 0.013 0.000 0.868 431 D CB 0.000 40.807 40.800 0.011 0.000 0.688 431 D HN 0.000 nan 8.370 nan 0.000 0.683