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 1xl4_1_B DATA FIRST_RESID 23 DATA SEQUENCE ITRLGLEKRG WLDDHYHDLL TVSWPVFITL ITGLYLVTNA LFALAYLACG DATA SEQUENCE DVIENARPGS FTDAFFFSVQ TMATIGYGKL IPIGPLANTL VTLEALCGML DATA SEQUENCE GLAVAASLIY ARFTRPTAGV LFSSRMVISD FEGKPTLMMR LANLRIEQII DATA SEQUENCE EADVHLVLVR SEISQEGMVF RRFHDLTLTR SRSPIFSLSW TVMHPIDHHS DATA SEQUENCE PIYGETDETL RNSHSEFLVL FTGHHEAFAQ NVHARHAYSC DEIIWGGHFV DATA SEQUENCE DVFTTLPDGR RALDLGKFHE IAQHHHH 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 23 I HA 0.000 nan 4.170 nan 0.000 0.288 23 I C 0.000 176.106 176.117 -0.019 0.000 1.063 23 I CA 0.000 61.288 61.300 -0.020 0.000 1.566 23 I CB 0.000 37.989 38.000 -0.019 0.000 1.214 24 T N 5.117 119.661 114.554 -0.017 0.000 2.907 24 T HA 0.407 4.757 4.350 -0.000 0.000 0.298 24 T C 0.076 174.767 174.700 -0.016 0.000 1.017 24 T CA -0.333 61.758 62.100 -0.016 0.000 1.118 24 T CB 0.625 69.485 68.868 -0.014 0.000 0.948 24 T HN 0.386 nan 8.240 nan 0.000 0.531 25 R N 1.731 122.222 120.500 -0.016 0.000 2.668 25 R HA 0.574 4.914 4.340 -0.000 0.000 0.279 25 R C -0.636 175.654 176.300 -0.015 0.000 0.976 25 R CA -0.806 55.283 56.100 -0.017 0.000 0.978 25 R CB 1.137 31.425 30.300 -0.020 0.000 1.133 25 R HN 0.488 nan 8.270 nan 0.000 0.484 26 L N 1.991 123.204 121.223 -0.016 0.000 2.408 26 L HA 0.429 4.769 4.340 -0.000 0.000 0.257 26 L C 0.533 177.393 176.870 -0.016 0.000 1.053 26 L CA -0.189 54.642 54.840 -0.014 0.000 0.922 26 L CB 1.518 43.569 42.059 -0.013 0.000 1.261 26 L HN 1.062 nan 8.230 nan 0.000 0.458 27 G N 2.380 111.170 108.800 -0.018 0.000 4.315 27 G HA2 0.197 4.157 3.960 -0.000 0.000 0.190 27 G HA3 0.197 4.157 3.960 -0.000 0.000 0.190 27 G C -0.153 174.733 174.900 -0.023 0.000 1.222 27 G CA -0.082 45.005 45.100 -0.021 0.000 1.019 27 G HN 0.201 nan 8.290 nan 0.000 0.362 28 L N 1.406 122.614 121.223 -0.025 0.000 2.367 28 L HA 0.318 4.658 4.340 -0.000 0.000 0.263 28 L C 0.846 177.704 176.870 -0.021 0.000 1.533 28 L CA -0.149 54.676 54.840 -0.026 0.000 0.761 28 L CB 1.689 43.723 42.059 -0.042 0.000 0.943 28 L HN 0.473 nan 8.230 nan 0.000 0.526 29 E N 1.260 121.452 120.200 -0.014 0.000 2.267 29 E HA -0.170 4.180 4.350 -0.000 0.000 0.197 29 E C 0.541 177.140 176.600 -0.001 0.000 0.998 29 E CA 1.134 57.528 56.400 -0.010 0.000 0.830 29 E CB 0.518 30.212 29.700 -0.009 0.000 0.751 29 E HN 0.279 nan 8.360 nan 0.000 0.491 30 K N -0.300 120.104 120.400 0.007 0.000 2.464 30 K HA 0.297 4.617 4.320 -0.000 0.000 0.253 30 K C -1.247 175.378 176.600 0.041 0.000 0.933 30 K CA -0.577 55.725 56.287 0.025 0.000 0.801 30 K CB 1.067 33.582 32.500 0.024 0.000 1.271 30 K HN 0.039 nan 8.250 nan 0.000 0.430 31 R N 0.414 120.956 120.500 0.070 0.000 3.433 31 R HA -0.132 4.208 4.340 -0.000 0.000 0.630 31 R C 0.238 176.583 176.300 0.075 0.000 0.241 31 R CA 1.280 57.440 56.100 0.100 0.000 1.937 31 R CB -1.191 29.178 30.300 0.115 0.000 0.874 31 R HN 0.995 nan 8.270 nan 0.000 0.620 32 G N -1.263 107.605 108.800 0.113 0.000 2.637 32 G HA2 0.378 4.338 3.960 -0.000 0.000 0.112 32 G HA3 0.378 4.338 3.960 -0.000 0.000 0.112 32 G C -1.909 173.175 174.900 0.307 0.000 1.181 32 G CA -0.460 44.692 45.100 0.086 0.000 1.150 32 G HN 0.379 nan 8.290 nan 0.000 0.561 33 W N 0.592 121.907 121.300 0.025 0.000 2.469 33 W HA 0.648 5.308 4.660 -0.000 0.000 0.320 33 W C 0.656 177.171 176.519 -0.006 0.000 1.086 33 W CA -0.932 56.414 57.345 0.002 0.000 1.211 33 W CB 0.922 30.381 29.460 -0.002 0.000 1.298 33 W HN 0.768 nan 8.180 nan 0.000 0.525 34 L N 2.596 123.913 121.223 0.157 0.000 4.137 34 L HA -0.305 4.035 4.340 -0.000 0.000 0.421 34 L C -0.159 176.741 176.870 0.050 0.000 1.162 34 L CA 1.241 56.079 54.840 -0.004 0.000 0.978 34 L CB -1.172 40.888 42.059 0.002 0.000 1.957 34 L HN 0.520 nan 8.230 nan 0.000 0.978 35 D N -0.554 119.913 120.400 0.111 0.000 2.740 35 D HA 0.168 4.808 4.640 -0.000 0.000 0.301 35 D C 0.562 176.929 176.300 0.111 0.000 1.408 35 D CA -0.141 53.942 54.000 0.139 0.000 0.808 35 D CB 0.389 41.327 40.800 0.229 0.000 1.128 35 D HN 0.480 nan 8.370 nan 0.000 0.465 36 D N 0.557 120.991 120.400 0.057 0.000 2.228 36 D HA -0.049 4.591 4.640 -0.000 0.000 0.259 36 D C 1.027 177.386 176.300 0.098 0.000 1.249 36 D CA 0.015 54.059 54.000 0.074 0.000 0.997 36 D CB 0.584 41.346 40.800 -0.063 0.000 1.151 36 D HN 0.246 nan 8.370 nan 0.000 0.536 37 H N 0.546 119.647 119.070 0.052 0.000 2.933 37 H HA -0.037 4.519 4.556 -0.000 0.000 0.306 37 H C 1.056 176.394 175.328 0.017 0.000 1.142 37 H CA -0.127 55.949 56.048 0.047 0.000 1.193 37 H CB -1.312 28.479 29.762 0.048 0.000 1.330 37 H HN 0.391 nan 8.280 nan 0.000 0.585 38 Y N 2.611 122.766 120.300 -0.241 0.000 2.274 38 Y HA -0.245 4.305 4.550 -0.000 0.000 0.290 38 Y C 1.844 177.614 175.900 -0.217 0.000 1.145 38 Y CA 1.394 59.334 58.100 -0.266 0.000 1.203 38 Y CB -0.263 38.002 38.460 -0.325 0.000 0.984 38 Y HN 0.255 nan 8.280 nan 0.000 0.533 39 H N -0.797 118.117 119.070 -0.260 0.000 2.423 39 H HA -0.123 4.433 4.556 -0.000 0.000 0.297 39 H C 1.805 177.001 175.328 -0.222 0.000 1.075 39 H CA 1.403 57.237 56.048 -0.356 0.000 1.342 39 H CB -0.394 29.264 29.762 -0.173 0.000 1.395 39 H HN 0.441 nan 8.280 nan 0.000 0.530 40 D N 1.111 121.518 120.400 0.011 0.000 2.144 40 D HA -0.091 4.549 4.640 -0.000 0.000 0.200 40 D C 2.191 178.479 176.300 -0.021 0.000 0.978 40 D CA 0.307 54.322 54.000 0.025 0.000 0.833 40 D CB -0.020 40.853 40.800 0.122 0.000 0.961 40 D HN 0.283 nan 8.370 nan 0.000 0.470 41 L N -0.058 121.152 121.223 -0.022 0.000 2.376 41 L HA -0.042 4.298 4.340 -0.000 0.000 0.219 41 L C 2.309 179.068 176.870 -0.185 0.000 1.133 41 L CA 0.229 55.093 54.840 0.040 0.000 0.816 41 L CB -0.011 42.147 42.059 0.164 0.000 0.933 41 L HN 0.077 nan 8.230 nan 0.000 0.449 42 L N -1.602 119.448 121.223 -0.288 0.000 2.298 42 L HA -0.017 4.323 4.340 -0.000 0.000 0.209 42 L C 2.288 178.943 176.870 -0.359 0.000 1.084 42 L CA 0.801 55.412 54.840 -0.382 0.000 0.816 42 L CB -0.313 41.504 42.059 -0.404 0.000 0.967 42 L HN 0.175 nan 8.230 nan 0.000 0.460 43 T N -1.619 112.782 114.554 -0.255 0.000 2.953 43 T HA 0.043 4.393 4.350 -0.000 0.000 0.247 43 T C 0.914 175.487 174.700 -0.211 0.000 1.029 43 T CA -0.098 61.875 62.100 -0.211 0.000 1.144 43 T CB -0.031 68.759 68.868 -0.130 0.000 0.870 43 T HN -0.013 nan 8.240 nan 0.000 0.446 44 V N 3.782 123.602 119.914 -0.157 0.000 3.239 44 V HA 0.057 4.177 4.120 -0.000 0.000 0.297 44 V C 0.605 176.590 176.094 -0.182 0.000 1.206 44 V CA -0.198 62.037 62.300 -0.110 0.000 1.325 44 V CB 0.418 32.225 31.823 -0.026 0.000 0.981 44 V HN 0.729 nan 8.190 nan 0.000 0.513 45 S N 4.316 119.963 115.700 -0.089 0.000 2.579 45 S HA 0.090 4.560 4.470 -0.000 0.000 0.275 45 S C 0.438 175.024 174.600 -0.024 0.000 1.345 45 S CA 0.202 58.362 58.200 -0.066 0.000 1.031 45 S CB 0.311 63.532 63.200 0.035 0.000 0.892 45 S HN 0.787 nan 8.310 nan 0.000 0.529 46 W N 1.632 122.962 121.300 0.051 0.000 2.317 46 W HA -0.017 4.643 4.660 -0.000 0.000 0.318 46 W C -0.993 175.619 176.519 0.155 0.000 1.227 46 W CA 1.631 59.039 57.345 0.106 0.000 1.269 46 W CB -1.932 27.562 29.460 0.056 0.000 1.155 46 W HN 0.611 nan 8.180 nan 0.000 0.484 47 P HA -0.203 nan 4.420 nan 0.000 0.216 47 P C 1.596 178.993 177.300 0.162 0.000 1.153 47 P CA 2.001 65.226 63.100 0.209 0.000 0.858 47 P CB -0.207 31.583 31.700 0.150 0.000 0.789 48 V N -1.296 118.703 119.914 0.141 0.000 2.427 48 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 48 V C 2.138 178.303 176.094 0.118 0.000 1.051 48 V CA 1.467 63.829 62.300 0.102 0.000 1.048 48 V CB -1.280 30.588 31.823 0.075 0.000 0.666 48 V HN 0.027 nan 8.190 nan 0.000 0.456 49 F N 0.901 120.848 119.950 -0.004 0.000 2.102 49 F HA -0.147 4.380 4.527 0.000 0.000 0.298 49 F C 2.075 177.904 175.800 0.048 0.000 1.105 49 F CA 1.639 59.621 58.000 -0.030 0.000 1.239 49 F CB -0.246 38.661 39.000 -0.156 0.000 0.991 49 F HN 0.065 nan 8.300 nan 0.000 0.474 50 I N -0.529 120.076 120.570 0.058 0.000 2.394 50 I HA -0.271 3.899 4.170 -0.000 0.000 0.251 50 I C 2.108 178.191 176.117 -0.057 0.000 1.136 50 I CA 1.553 62.834 61.300 -0.031 0.000 1.425 50 I CB -0.815 37.262 38.000 0.130 0.000 1.079 50 I HN 0.137 nan 8.210 nan 0.000 0.425 51 T N 1.153 115.706 114.554 -0.002 0.000 2.857 51 T HA -0.036 4.314 4.350 -0.000 0.000 0.266 51 T C 1.959 176.651 174.700 -0.013 0.000 1.048 51 T CA 1.031 63.139 62.100 0.014 0.000 1.139 51 T CB -0.157 68.736 68.868 0.041 0.000 0.874 51 T HN 0.230 nan 8.240 nan 0.000 0.455 52 L N 0.267 121.456 121.223 -0.056 0.000 2.056 52 L HA 0.004 4.344 4.340 -0.000 0.000 0.207 52 L C 2.427 179.240 176.870 -0.096 0.000 1.078 52 L CA 1.157 55.962 54.840 -0.059 0.000 0.749 52 L CB -0.453 41.568 42.059 -0.064 0.000 0.901 52 L HN 0.260 nan 8.230 nan 0.000 0.433 53 I N -0.714 119.719 120.570 -0.227 0.000 2.202 53 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 53 I C 2.505 178.604 176.117 -0.030 0.000 1.091 53 I CA 1.522 62.701 61.300 -0.202 0.000 1.368 53 I CB -0.489 37.280 38.000 -0.385 0.000 1.058 53 I HN 0.264 nan 8.210 nan 0.000 0.410 54 T N 0.553 115.100 114.554 -0.013 0.000 2.684 54 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 54 T C 1.864 176.676 174.700 0.187 0.000 1.036 54 T CA 1.578 63.744 62.100 0.111 0.000 1.148 54 T CB -0.776 68.143 68.868 0.086 0.000 0.863 54 T HN 0.586 nan 8.240 nan 0.000 0.436 55 G N 1.560 110.423 108.800 0.104 0.000 2.433 55 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.216 55 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.216 55 G C 1.493 176.461 174.900 0.113 0.000 1.186 55 G CA 0.847 46.008 45.100 0.102 0.000 0.779 55 G HN 0.446 nan 8.290 nan 0.000 0.543 56 L N -0.367 120.911 121.223 0.091 0.000 2.187 56 L HA -0.031 4.309 4.340 -0.000 0.000 0.213 56 L C 2.398 179.355 176.870 0.145 0.000 1.100 56 L CA 1.556 56.451 54.840 0.091 0.000 0.765 56 L CB -0.660 41.431 42.059 0.053 0.000 0.904 56 L HN 0.379 nan 8.230 nan 0.000 0.437 57 Y N -0.749 119.574 120.300 0.039 0.000 2.220 57 Y HA -0.110 4.440 4.550 -0.000 0.000 0.291 57 Y C 2.025 177.993 175.900 0.114 0.000 1.129 57 Y CA 1.699 59.830 58.100 0.051 0.000 1.161 57 Y CB -0.186 38.292 38.460 0.030 0.000 0.997 57 Y HN 0.183 nan 8.280 nan 0.000 0.522 58 L N -0.357 120.893 121.223 0.046 0.000 2.044 58 L HA -0.121 4.219 4.340 -0.000 0.000 0.205 58 L C 2.674 179.647 176.870 0.173 0.000 1.075 58 L CA 1.336 56.229 54.840 0.089 0.000 0.747 58 L CB -1.087 41.083 42.059 0.184 0.000 0.903 58 L HN 0.294 nan 8.230 nan 0.000 0.435 59 V N -2.785 117.206 119.914 0.129 0.000 2.490 59 V HA -0.223 3.897 4.120 -0.000 0.000 0.250 59 V C 2.253 178.427 176.094 0.132 0.000 1.061 59 V CA 2.336 64.713 62.300 0.128 0.000 1.064 59 V CB -1.018 30.855 31.823 0.083 0.000 0.670 59 V HN 0.405 nan 8.190 nan 0.000 0.461 60 T N 0.937 115.556 114.554 0.107 0.000 2.821 60 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 60 T C 1.824 176.639 174.700 0.192 0.000 1.046 60 T CA 1.787 63.970 62.100 0.138 0.000 1.139 60 T CB -0.507 68.441 68.868 0.135 0.000 0.871 60 T HN 0.575 nan 8.240 nan 0.000 0.454 61 N N 0.787 119.525 118.700 0.064 0.000 2.457 61 N HA 0.130 4.870 4.740 -0.000 0.000 0.180 61 N C 1.940 177.586 175.510 0.226 0.000 1.050 61 N CA 0.685 53.710 53.050 -0.042 0.000 0.906 61 N CB -0.020 38.133 38.487 -0.556 0.000 0.968 61 N HN 0.397 nan 8.380 nan 0.000 0.445 62 A N 0.897 123.956 122.820 0.398 0.000 1.930 62 A HA 0.058 4.378 4.320 -0.000 0.000 0.215 62 A C 2.300 180.097 177.584 0.354 0.000 1.176 62 A CA 0.488 52.842 52.037 0.528 0.000 0.632 62 A CB -0.386 18.862 19.000 0.412 0.000 0.819 62 A HN 0.126 nan 8.150 nan 0.000 0.445 63 L N -2.032 119.301 121.223 0.183 0.000 2.027 63 L HA -0.127 4.213 4.340 -0.000 0.000 0.206 63 L C 2.471 179.304 176.870 -0.061 0.000 1.074 63 L CA 1.343 56.200 54.840 0.029 0.000 0.745 63 L CB -0.632 41.379 42.059 -0.079 0.000 0.898 63 L HN 0.372 nan 8.230 nan 0.000 0.433 64 F N 0.180 120.088 119.950 -0.070 0.000 2.171 64 F HA -0.216 4.311 4.527 -0.000 0.000 0.300 64 F C 2.606 178.274 175.800 -0.220 0.000 1.090 64 F CA 1.203 59.059 58.000 -0.240 0.000 1.293 64 F CB -0.502 38.339 39.000 -0.265 0.000 1.013 64 F HN 0.025 nan 8.300 nan 0.000 0.486 65 A N 0.348 123.280 122.820 0.186 0.000 1.883 65 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 65 A C 2.231 179.972 177.584 0.262 0.000 1.186 65 A CA 1.647 53.822 52.037 0.229 0.000 0.624 65 A CB -1.082 17.933 19.000 0.026 0.000 0.822 65 A HN 0.382 nan 8.150 nan 0.000 0.444 66 L N -0.866 120.512 121.223 0.260 0.000 1.994 66 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 66 L C 3.128 180.051 176.870 0.088 0.000 1.071 66 L CA 1.173 56.130 54.840 0.194 0.000 0.745 66 L CB -0.821 41.313 42.059 0.126 0.000 0.892 66 L HN 0.435 nan 8.230 nan 0.000 0.431 67 A N -0.545 122.254 122.820 -0.034 0.000 1.958 67 A HA -0.270 4.050 4.320 -0.000 0.000 0.221 67 A C 2.093 179.680 177.584 0.005 0.000 1.178 67 A CA 1.743 53.718 52.037 -0.104 0.000 0.642 67 A CB -1.005 17.816 19.000 -0.299 0.000 0.816 67 A HN 0.478 nan 8.150 nan 0.000 0.453 68 Y N -0.552 119.822 120.300 0.124 0.000 2.263 68 Y HA -0.061 4.489 4.550 -0.000 0.000 0.292 68 Y C 2.198 178.144 175.900 0.076 0.000 1.130 68 Y CA 0.776 58.948 58.100 0.120 0.000 1.179 68 Y CB -0.139 38.421 38.460 0.168 0.000 0.998 68 Y HN 0.190 nan 8.280 nan 0.000 0.532 69 L N -0.796 120.571 121.223 0.240 0.000 2.156 69 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 69 L C 2.387 179.320 176.870 0.104 0.000 1.095 69 L CA 0.674 55.607 54.840 0.155 0.000 0.770 69 L CB -0.539 41.616 42.059 0.159 0.000 0.914 69 L HN 0.133 nan 8.230 nan 0.000 0.439 70 A N -1.580 121.294 122.820 0.091 0.000 2.255 70 A HA -0.056 4.264 4.320 -0.000 0.000 0.206 70 A C 1.717 179.336 177.584 0.058 0.000 1.193 70 A CA 0.617 52.686 52.037 0.054 0.000 0.794 70 A CB -0.790 18.225 19.000 0.026 0.000 0.794 70 A HN 0.570 nan 8.150 nan 0.000 0.481 71 C N -2.228 117.123 119.300 0.085 0.000 3.491 71 C HA 0.565 5.025 4.460 -0.000 0.000 0.298 71 C C 1.667 176.693 174.990 0.060 0.000 1.424 71 C CA -0.063 59.002 59.018 0.080 0.000 1.772 71 C CB -0.771 27.043 27.740 0.124 0.000 2.447 71 C HN 1.039 nan 8.230 nan 0.000 0.670 72 G N 1.494 110.329 108.800 0.058 0.000 2.545 72 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.240 72 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.240 72 G C -0.919 173.998 174.900 0.029 0.000 1.172 72 G CA 0.100 45.222 45.100 0.037 0.000 0.949 72 G HN 0.272 nan 8.290 nan 0.000 0.574 73 D N 2.082 122.485 120.400 0.005 0.000 2.772 73 D HA 0.370 5.010 4.640 -0.000 0.000 0.273 73 D C 1.631 177.900 176.300 -0.051 0.000 1.233 73 D CA 0.553 54.540 54.000 -0.022 0.000 0.984 73 D CB 0.720 41.506 40.800 -0.023 0.000 1.000 73 D HN 0.784 nan 8.370 nan 0.000 0.514 74 V N -1.389 118.488 119.914 -0.060 0.000 3.633 74 V HA 0.298 4.418 4.120 -0.000 0.000 0.283 74 V C 0.677 176.630 176.094 -0.236 0.000 1.305 74 V CA -0.036 62.206 62.300 -0.096 0.000 1.153 74 V CB -0.618 31.189 31.823 -0.027 0.000 0.950 74 V HN 0.134 nan 8.190 nan 0.000 0.432 75 I N 1.248 121.638 120.570 -0.300 0.000 2.382 75 I HA 0.394 4.564 4.170 -0.000 0.000 0.285 75 I C 0.347 176.271 176.117 -0.320 0.000 1.007 75 I CA -0.381 60.613 61.300 -0.510 0.000 1.142 75 I CB 1.310 38.899 38.000 -0.686 0.000 1.289 75 I HN 0.180 nan 8.210 nan 0.000 0.453 76 E N 5.673 125.710 120.200 -0.273 0.000 2.436 76 E HA 0.006 4.356 4.350 -0.000 0.000 0.262 76 E C 0.226 176.747 176.600 -0.132 0.000 1.063 76 E CA 0.172 56.477 56.400 -0.158 0.000 0.944 76 E CB 0.269 29.900 29.700 -0.115 0.000 0.950 76 E HN 0.538 nan 8.360 nan 0.000 0.444 77 N N -0.852 117.801 118.700 -0.078 0.000 2.714 77 N HA -0.228 4.512 4.740 -0.000 0.000 0.250 77 N C -1.076 174.409 175.510 -0.042 0.000 1.117 77 N CA 1.074 54.095 53.050 -0.048 0.000 0.719 77 N CB -0.972 37.496 38.487 -0.032 0.000 1.081 77 N HN 0.469 nan 8.380 nan 0.000 0.557 78 A N 0.447 123.230 122.820 -0.062 0.000 2.331 78 A HA 0.573 4.893 4.320 -0.000 0.000 0.320 78 A C 0.412 177.983 177.584 -0.022 0.000 1.138 78 A CA -0.622 51.390 52.037 -0.041 0.000 0.790 78 A CB 1.073 20.023 19.000 -0.084 0.000 1.206 78 A HN 0.216 nan 8.150 nan 0.000 0.470 79 R N 2.207 122.708 120.500 0.003 0.000 2.486 79 R HA 0.116 4.456 4.340 -0.000 0.000 0.303 79 R C -2.382 173.924 176.300 0.009 0.000 0.958 79 R CA -0.697 55.409 56.100 0.010 0.000 1.077 79 R CB -0.280 30.034 30.300 0.024 0.000 0.921 79 R HN 0.446 nan 8.270 nan 0.000 0.406 80 P HA -0.081 nan 4.420 nan 0.000 0.266 80 P C 0.558 177.873 177.300 0.025 0.000 1.193 80 P CA 0.747 63.852 63.100 0.009 0.000 0.770 80 P CB 0.586 32.289 31.700 0.005 0.000 0.836 81 G N 1.595 110.417 108.800 0.035 0.000 2.244 81 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.274 81 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.274 81 G C 0.451 175.396 174.900 0.074 0.000 1.002 81 G CA 0.556 45.689 45.100 0.054 0.000 0.740 81 G HN 0.729 nan 8.290 nan 0.000 0.516 82 S N -0.945 114.797 115.700 0.071 0.000 2.489 82 S HA 0.551 5.021 4.470 -0.000 0.000 0.277 82 S C 1.047 175.723 174.600 0.126 0.000 1.230 82 S CA -0.100 58.151 58.200 0.085 0.000 1.053 82 S CB 0.507 63.738 63.200 0.052 0.000 0.955 82 S HN 0.546 nan 8.310 nan 0.000 0.488 83 F N 4.751 124.696 119.950 -0.008 0.000 2.146 83 F HA -0.007 4.520 4.527 -0.000 0.000 0.298 83 F C 2.239 178.015 175.800 -0.040 0.000 1.096 83 F CA 2.023 60.018 58.000 -0.009 0.000 1.275 83 F CB -0.989 37.981 39.000 -0.049 0.000 1.008 83 F HN 0.641 nan 8.300 nan 0.000 0.480 84 T N 0.696 115.178 114.554 -0.119 0.000 2.544 84 T HA -0.290 4.060 4.350 -0.000 0.000 0.264 84 T C 1.353 175.838 174.700 -0.359 0.000 1.096 84 T CA 2.276 64.150 62.100 -0.376 0.000 1.181 84 T CB -0.738 68.032 68.868 -0.163 0.000 0.864 84 T HN 0.261 nan 8.240 nan 0.000 0.415 85 D N 1.237 121.591 120.400 -0.078 0.000 2.228 85 D HA -0.039 4.601 4.640 -0.000 0.000 0.203 85 D C 2.083 178.419 176.300 0.060 0.000 0.988 85 D CA 1.127 55.158 54.000 0.053 0.000 0.864 85 D CB -0.294 40.538 40.800 0.053 0.000 0.928 85 D HN 0.465 nan 8.370 nan 0.000 0.469 86 A N -0.418 122.396 122.820 -0.010 0.000 1.975 86 A HA 0.002 4.322 4.320 -0.000 0.000 0.215 86 A C 1.867 179.482 177.584 0.053 0.000 1.170 86 A CA 0.350 52.437 52.037 0.083 0.000 0.656 86 A CB -0.655 18.407 19.000 0.103 0.000 0.821 86 A HN 0.256 nan 8.150 nan 0.000 0.449 87 F N -0.105 119.579 119.950 -0.444 0.000 2.113 87 F HA -0.046 4.481 4.527 -0.000 0.000 0.297 87 F C 1.888 177.606 175.800 -0.137 0.000 1.103 87 F CA 1.403 59.093 58.000 -0.516 0.000 1.248 87 F CB -0.408 37.999 39.000 -0.989 0.000 0.999 87 F HN 0.247 nan 8.300 nan 0.000 0.475 88 F N -1.308 118.632 119.950 -0.016 0.000 2.293 88 F HA -0.185 4.342 4.527 -0.000 0.000 0.300 88 F C 2.255 178.036 175.800 -0.031 0.000 1.086 88 F CA 0.452 58.425 58.000 -0.045 0.000 1.375 88 F CB -0.566 38.493 39.000 0.097 0.000 1.045 88 F HN 0.116 nan 8.300 nan 0.000 0.516 89 F N 0.716 120.711 119.950 0.076 0.000 2.113 89 F HA -0.194 4.333 4.527 0.000 0.000 0.297 89 F C 2.591 178.376 175.800 -0.025 0.000 1.103 89 F CA 1.460 59.464 58.000 0.007 0.000 1.248 89 F CB -0.964 37.994 39.000 -0.069 0.000 0.999 89 F HN -0.113 nan 8.300 nan 0.000 0.475 90 S N -0.039 115.572 115.700 -0.149 0.000 2.351 90 S HA -0.189 4.281 4.470 -0.000 0.000 0.220 90 S C 2.206 176.573 174.600 -0.388 0.000 1.035 90 S CA 1.947 60.003 58.200 -0.240 0.000 1.031 90 S CB -0.987 62.149 63.200 -0.105 0.000 0.928 90 S HN 0.216 nan 8.310 nan 0.000 0.433 91 V N 1.730 121.404 119.914 -0.401 0.000 2.370 91 V HA -0.242 3.878 4.120 -0.000 0.000 0.252 91 V C 2.576 178.536 176.094 -0.223 0.000 1.068 91 V CA 2.365 64.469 62.300 -0.327 0.000 1.061 91 V CB -0.839 30.811 31.823 -0.288 0.000 0.656 91 V HN 0.600 nan 8.190 nan 0.000 0.455 92 Q N -1.363 118.296 119.800 -0.235 0.000 2.435 92 Q HA -0.081 4.259 4.340 -0.000 0.000 0.207 92 Q C 2.129 177.927 176.000 -0.337 0.000 0.956 92 Q CA 1.416 57.069 55.803 -0.251 0.000 0.917 92 Q CB 0.058 28.708 28.738 -0.146 0.000 0.997 92 Q HN 0.664 nan 8.270 nan 0.000 0.497 93 T N 0.199 114.486 114.554 -0.445 0.000 2.925 93 T HA 0.011 4.361 4.350 -0.000 0.000 0.245 93 T C 1.670 176.182 174.700 -0.314 0.000 1.025 93 T CA 0.292 62.128 62.100 -0.441 0.000 1.149 93 T CB -0.032 68.465 68.868 -0.618 0.000 0.866 93 T HN 0.192 nan 8.240 nan 0.000 0.437 94 M N 1.390 120.795 119.600 -0.325 0.000 2.080 94 M HA -0.063 4.417 4.480 -0.000 0.000 0.260 94 M C 2.242 178.451 176.300 -0.152 0.000 1.068 94 M CA 1.771 56.918 55.300 -0.254 0.000 1.109 94 M CB -0.230 32.216 32.600 -0.257 0.000 1.342 94 M HN 0.284 nan 8.290 nan 0.000 0.405 95 A N -0.369 122.377 122.820 -0.124 0.000 2.209 95 A HA -0.032 4.288 4.320 -0.000 0.000 0.212 95 A C 1.196 178.702 177.584 -0.130 0.000 1.158 95 A CA 1.503 53.484 52.037 -0.093 0.000 0.742 95 A CB -1.123 17.836 19.000 -0.068 0.000 0.790 95 A HN 0.843 nan 8.150 nan 0.000 0.472 96 T N -3.345 111.111 114.554 -0.164 0.000 4.331 96 T HA -0.228 4.122 4.350 -0.000 0.000 0.323 96 T C 0.789 175.377 174.700 -0.186 0.000 0.836 96 T CA 1.374 63.377 62.100 -0.161 0.000 1.985 96 T CB -2.895 65.903 68.868 -0.117 0.000 1.919 96 T HN 0.519 nan 8.240 nan 0.000 0.905 97 I N 1.133 121.552 120.570 -0.252 0.000 2.353 97 I HA 0.169 4.339 4.170 -0.000 0.000 0.248 97 I C 2.343 178.232 176.117 -0.381 0.000 1.119 97 I CA 0.811 61.892 61.300 -0.365 0.000 1.417 97 I CB -0.939 36.728 38.000 -0.555 0.000 1.078 97 I HN 0.829 nan 8.210 nan 0.000 0.421 98 G N 0.895 109.509 108.800 -0.309 0.000 2.369 98 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.286 98 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.286 98 G C 0.356 175.197 174.900 -0.099 0.000 0.938 98 G CA 0.421 45.417 45.100 -0.172 0.000 1.271 98 G HN 0.410 nan 8.290 nan 0.000 0.488 99 Y N -0.261 120.037 120.300 -0.003 0.000 2.040 99 Y HA -0.003 4.547 4.550 -0.000 0.000 0.275 99 Y C 2.742 178.653 175.900 0.018 0.000 1.171 99 Y CA 1.854 59.958 58.100 0.006 0.000 1.123 99 Y CB 0.045 38.510 38.460 0.010 0.000 0.963 99 Y HN 1.038 nan 8.280 nan 0.000 0.493 100 G N -1.598 107.329 108.800 0.211 0.000 2.318 100 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.172 100 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.172 100 G C 1.026 175.987 174.900 0.102 0.000 1.002 100 G CA 0.264 45.441 45.100 0.129 0.000 0.697 100 G HN 0.318 nan 8.290 nan 0.000 0.483 101 K N 0.264 120.733 120.400 0.115 0.000 2.186 101 K HA 0.339 4.659 4.320 -0.000 0.000 0.202 101 K C 1.695 178.323 176.600 0.048 0.000 1.052 101 K CA 0.578 56.902 56.287 0.062 0.000 0.965 101 K CB -0.129 32.397 32.500 0.043 0.000 0.746 101 K HN 0.363 nan 8.250 nan 0.000 0.457 102 L N 3.238 124.525 121.223 0.107 0.000 2.685 102 L HA 0.234 4.574 4.340 -0.000 0.000 0.233 102 L C 0.515 177.315 176.870 -0.116 0.000 1.173 102 L CA -0.642 54.213 54.840 0.025 0.000 0.961 102 L CB -0.415 41.769 42.059 0.209 0.000 1.217 102 L HN 0.253 nan 8.230 nan 0.000 0.478 103 I N -2.014 118.565 120.570 0.016 0.000 3.331 103 I HA -0.076 4.094 4.170 -0.000 0.000 0.305 103 I C -2.227 173.750 176.117 -0.233 0.000 1.229 103 I CA -1.055 60.255 61.300 0.018 0.000 1.406 103 I CB -0.482 37.523 38.000 0.009 0.000 1.310 103 I HN -0.080 nan 8.210 nan 0.000 0.579 104 P HA 0.485 nan 4.420 nan 0.000 0.278 104 P C -0.836 176.391 177.300 -0.121 0.000 1.266 104 P CA -0.384 62.613 63.100 -0.171 0.000 0.807 104 P CB 0.873 32.607 31.700 0.057 0.000 1.094 105 I N -0.060 120.444 120.570 -0.110 0.000 2.586 105 I HA 0.433 4.603 4.170 -0.000 0.000 0.288 105 I C 0.261 176.364 176.117 -0.023 0.000 1.147 105 I CA -0.058 61.204 61.300 -0.064 0.000 1.047 105 I CB 0.666 38.614 38.000 -0.085 0.000 1.244 105 I HN 0.666 nan 8.210 nan 0.000 0.429 106 G N 7.949 116.747 108.800 -0.003 0.000 2.778 106 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.686 106 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.686 106 G C -2.194 172.726 174.900 0.033 0.000 1.309 106 G CA -0.852 44.256 45.100 0.013 0.000 0.904 106 G HN 0.463 nan 8.290 nan 0.000 0.593 107 P HA -0.243 nan 4.420 nan 0.000 0.222 107 P C 2.348 179.689 177.300 0.069 0.000 1.154 107 P CA 1.841 64.969 63.100 0.047 0.000 0.874 107 P CB 0.036 31.757 31.700 0.035 0.000 0.787 108 L N -1.634 119.632 121.223 0.072 0.000 1.970 108 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 108 L C 2.514 179.486 176.870 0.170 0.000 1.071 108 L CA 1.966 56.868 54.840 0.102 0.000 0.751 108 L CB -1.354 40.761 42.059 0.092 0.000 0.889 108 L HN -0.019 nan 8.230 nan 0.000 0.432 109 A N -0.132 122.789 122.820 0.167 0.000 1.898 109 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 109 A C 2.024 179.758 177.584 0.250 0.000 1.181 109 A CA 1.636 53.818 52.037 0.242 0.000 0.620 109 A CB -0.634 18.389 19.000 0.039 0.000 0.819 109 A HN 0.468 nan 8.150 nan 0.000 0.442 110 N N -0.583 118.205 118.700 0.147 0.000 2.453 110 N HA -0.086 4.654 4.740 -0.000 0.000 0.183 110 N C 1.212 176.799 175.510 0.128 0.000 1.041 110 N CA 1.602 54.727 53.050 0.125 0.000 0.900 110 N CB -0.107 38.426 38.487 0.076 0.000 0.961 110 N HN 0.489 nan 8.380 nan 0.000 0.443 111 T N 0.696 115.334 114.554 0.141 0.000 3.031 111 T HA 0.089 4.439 4.350 -0.000 0.000 0.254 111 T C 1.881 176.676 174.700 0.159 0.000 1.060 111 T CA 0.013 62.185 62.100 0.119 0.000 1.135 111 T CB 0.219 69.142 68.868 0.092 0.000 0.896 111 T HN -0.016 nan 8.240 nan 0.000 0.472 112 L N 1.091 122.456 121.223 0.238 0.000 2.156 112 L HA 0.057 4.397 4.340 -0.000 0.000 0.208 112 L C 2.425 179.478 176.870 0.304 0.000 1.095 112 L CA 1.060 56.078 54.840 0.297 0.000 0.770 112 L CB -0.739 41.509 42.059 0.315 0.000 0.914 112 L HN 0.116 nan 8.230 nan 0.000 0.439 113 V N -1.165 118.924 119.914 0.290 0.000 2.358 113 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 113 V C 2.411 178.533 176.094 0.046 0.000 1.047 113 V CA 2.104 64.495 62.300 0.152 0.000 1.035 113 V CB -0.638 31.272 31.823 0.146 0.000 0.658 113 V HN 0.455 nan 8.190 nan 0.000 0.452 114 T N 0.144 114.741 114.554 0.072 0.000 2.746 114 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 114 T C 1.855 176.576 174.700 0.034 0.000 1.039 114 T CA 1.657 63.780 62.100 0.039 0.000 1.142 114 T CB -0.273 68.624 68.868 0.048 0.000 0.866 114 T HN 0.227 nan 8.240 nan 0.000 0.444 115 L N 0.925 122.197 121.223 0.082 0.000 2.005 115 L HA -0.013 4.327 4.340 -0.000 0.000 0.207 115 L C 2.562 179.468 176.870 0.061 0.000 1.072 115 L CA 1.780 56.692 54.840 0.120 0.000 0.744 115 L CB -0.390 41.807 42.059 0.231 0.000 0.895 115 L HN 0.251 nan 8.230 nan 0.000 0.433 116 E N -0.961 119.176 120.200 -0.104 0.000 2.265 116 E HA -0.215 4.135 4.350 -0.000 0.000 0.196 116 E C 2.012 178.422 176.600 -0.316 0.000 0.996 116 E CA 0.868 56.916 56.400 -0.586 0.000 0.832 116 E CB -0.013 29.021 29.700 -1.110 0.000 0.756 116 E HN 0.573 nan 8.360 nan 0.000 0.491 117 A N 0.755 123.474 122.820 -0.169 0.000 1.872 117 A HA -0.126 4.194 4.320 -0.000 0.000 0.214 117 A C 2.068 179.603 177.584 -0.083 0.000 1.187 117 A CA 0.998 52.962 52.037 -0.121 0.000 0.614 117 A CB -0.584 18.370 19.000 -0.076 0.000 0.826 117 A HN 0.367 nan 8.150 nan 0.000 0.442 118 L N 0.025 121.219 121.223 -0.049 0.000 2.017 118 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 118 L C 2.543 179.400 176.870 -0.022 0.000 1.073 118 L CA 2.091 56.917 54.840 -0.023 0.000 0.745 118 L CB -0.901 41.158 42.059 0.001 0.000 0.894 118 L HN 0.503 nan 8.230 nan 0.000 0.432 119 C N -0.321 118.967 119.300 -0.020 0.000 2.413 119 C HA -0.140 4.320 4.460 -0.000 0.000 0.277 119 C C 2.794 177.770 174.990 -0.023 0.000 1.228 119 C CA 0.810 59.827 59.018 -0.000 0.000 1.731 119 C CB -2.010 25.753 27.740 0.037 0.000 2.042 119 C HN 0.750 nan 8.230 nan 0.000 0.468 120 G N -0.133 108.626 108.800 -0.069 0.000 2.469 120 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.220 120 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.220 120 G C 1.600 176.480 174.900 -0.033 0.000 1.136 120 G CA 1.096 46.165 45.100 -0.051 0.000 0.759 120 G HN 0.543 nan 8.290 nan 0.000 0.562 121 M N -0.015 119.563 119.600 -0.037 0.000 2.099 121 M HA 0.073 4.553 4.480 -0.000 0.000 0.262 121 M C 2.523 178.815 176.300 -0.013 0.000 1.067 121 M CA 1.254 56.539 55.300 -0.026 0.000 1.124 121 M CB -0.303 32.280 32.600 -0.027 0.000 1.353 121 M HN 0.247 nan 8.290 nan 0.000 0.410 122 L N -0.309 120.909 121.223 -0.009 0.000 2.056 122 L HA -0.092 4.248 4.340 -0.000 0.000 0.207 122 L C 2.694 179.567 176.870 0.005 0.000 1.078 122 L CA 1.259 56.098 54.840 -0.003 0.000 0.749 122 L CB -1.477 40.581 42.059 -0.002 0.000 0.901 122 L HN 0.435 nan 8.230 nan 0.000 0.433 123 G N 0.496 109.301 108.800 0.009 0.000 2.446 123 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.217 123 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.217 123 G C 1.573 176.483 174.900 0.016 0.000 1.168 123 G CA 0.982 46.093 45.100 0.019 0.000 0.771 123 G HN 0.230 nan 8.290 nan 0.000 0.551 124 L N 1.494 122.720 121.223 0.006 0.000 2.017 124 L HA 0.179 4.519 4.340 -0.000 0.000 0.208 124 L C 3.042 179.926 176.870 0.024 0.000 1.073 124 L CA 2.196 57.040 54.840 0.007 0.000 0.745 124 L CB -1.020 41.034 42.059 -0.007 0.000 0.894 124 L HN 0.244 nan 8.230 nan 0.000 0.432 125 A N -0.898 121.932 122.820 0.017 0.000 1.883 125 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 125 A C 2.300 179.907 177.584 0.038 0.000 1.186 125 A CA 2.351 54.401 52.037 0.022 0.000 0.624 125 A CB -1.234 17.771 19.000 0.008 0.000 0.822 125 A HN 0.333 nan 8.150 nan 0.000 0.444 126 V N -0.296 119.638 119.914 0.033 0.000 2.237 126 V HA -0.229 3.891 4.120 -0.000 0.000 0.245 126 V C 3.082 179.229 176.094 0.089 0.000 1.046 126 V CA 2.003 64.330 62.300 0.045 0.000 1.007 126 V CB -1.254 30.584 31.823 0.025 0.000 0.638 126 V HN 0.632 nan 8.190 nan 0.000 0.445 127 A N -0.247 122.623 122.820 0.083 0.000 1.986 127 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 127 A C 2.319 180.007 177.584 0.173 0.000 1.171 127 A CA 2.264 54.377 52.037 0.126 0.000 0.640 127 A CB -0.644 18.393 19.000 0.062 0.000 0.811 127 A HN 0.612 nan 8.150 nan 0.000 0.451 128 A N -1.189 121.709 122.820 0.131 0.000 1.930 128 A HA 0.076 4.396 4.320 -0.000 0.000 0.215 128 A C 2.408 180.103 177.584 0.185 0.000 1.176 128 A CA 1.624 53.752 52.037 0.153 0.000 0.632 128 A CB -0.660 18.405 19.000 0.108 0.000 0.819 128 A HN 0.420 nan 8.150 nan 0.000 0.445 129 S N 0.166 115.958 115.700 0.152 0.000 2.348 129 S HA -0.130 4.340 4.470 -0.000 0.000 0.221 129 S C 1.863 176.575 174.600 0.187 0.000 1.033 129 S CA 1.598 59.897 58.200 0.166 0.000 1.010 129 S CB -0.514 62.751 63.200 0.109 0.000 0.891 129 S HN 0.517 nan 8.310 nan 0.000 0.442 130 L N 0.983 122.314 121.223 0.179 0.000 2.042 130 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 130 L C 2.237 179.100 176.870 -0.013 0.000 1.076 130 L CA 1.182 56.107 54.840 0.141 0.000 0.749 130 L CB -0.631 41.600 42.059 0.286 0.000 0.893 130 L HN 0.316 nan 8.230 nan 0.000 0.432 131 I N -1.475 119.152 120.570 0.094 0.000 2.202 131 I HA -0.333 3.837 4.170 -0.000 0.000 0.242 131 I C 2.550 178.626 176.117 -0.069 0.000 1.091 131 I CA 1.422 62.712 61.300 -0.018 0.000 1.368 131 I CB -0.340 37.749 38.000 0.148 0.000 1.058 131 I HN 0.195 nan 8.210 nan 0.000 0.410 132 Y N 1.659 122.022 120.300 0.105 0.000 2.293 132 Y HA -0.186 4.364 4.550 -0.000 0.000 0.291 132 Y C 2.415 178.426 175.900 0.185 0.000 1.137 132 Y CA 0.994 59.250 58.100 0.260 0.000 1.202 132 Y CB -0.286 38.302 38.460 0.214 0.000 0.990 132 Y HN 0.111 nan 8.280 nan 0.000 0.537 133 A N 0.639 123.473 122.820 0.025 0.000 1.841 133 A HA -0.190 4.130 4.320 -0.000 0.000 0.214 133 A C 2.283 179.769 177.584 -0.164 0.000 1.195 133 A CA 1.821 53.828 52.037 -0.049 0.000 0.611 133 A CB -0.704 18.315 19.000 0.032 0.000 0.835 133 A HN 0.476 nan 8.150 nan 0.000 0.443 134 R N -1.669 118.673 120.500 -0.263 0.000 2.170 134 R HA -0.154 4.186 4.340 -0.000 0.000 0.242 134 R C 1.679 177.901 176.300 -0.131 0.000 1.145 134 R CA 1.561 57.442 56.100 -0.365 0.000 0.984 134 R CB -0.446 29.376 30.300 -0.798 0.000 0.869 134 R HN 0.522 nan 8.270 nan 0.000 0.455 135 F N 0.055 119.948 119.950 -0.096 0.000 2.325 135 F HA -0.076 4.451 4.527 -0.000 0.000 0.299 135 F C 2.251 177.925 175.800 -0.211 0.000 1.090 135 F CA 1.317 59.264 58.000 -0.088 0.000 1.392 135 F CB -0.453 38.460 39.000 -0.144 0.000 1.053 135 F HN 0.023 nan 8.300 nan 0.000 0.521 136 T N -1.772 112.705 114.554 -0.128 0.000 3.223 136 T HA 0.178 4.528 4.350 -0.000 0.000 0.259 136 T C 0.598 175.229 174.700 -0.115 0.000 1.015 136 T CA -0.569 61.441 62.100 -0.150 0.000 0.908 136 T CB -0.699 68.037 68.868 -0.220 0.000 1.054 136 T HN 0.365 nan 8.240 nan 0.000 0.567 137 R N -0.211 120.202 120.500 -0.145 0.000 2.782 137 R HA 0.511 4.851 4.340 -0.000 0.000 0.293 137 R C -3.062 173.100 176.300 -0.230 0.000 1.333 137 R CA -1.357 54.651 56.100 -0.152 0.000 1.479 137 R CB -0.370 29.847 30.300 -0.138 0.000 1.306 137 R HN 0.169 nan 8.270 nan 0.000 0.654 138 P HA 0.089 nan 4.420 nan 0.000 0.272 138 P C -0.231 176.783 177.300 -0.476 0.000 1.230 138 P CA -0.157 62.509 63.100 -0.723 0.000 0.788 138 P CB 0.927 31.445 31.700 -1.969 0.000 0.949 139 T N -2.142 112.193 114.554 -0.365 0.000 2.910 139 T HA 0.439 4.789 4.350 -0.000 0.000 0.293 139 T C 1.268 175.961 174.700 -0.012 0.000 1.015 139 T CA -0.262 61.772 62.100 -0.110 0.000 1.094 139 T CB 1.119 69.971 68.868 -0.027 0.000 0.968 139 T HN 0.354 nan 8.240 nan 0.000 0.521 140 A N 1.933 124.834 122.820 0.136 0.000 1.978 140 A HA 0.332 4.652 4.320 -0.000 0.000 0.220 140 A C 2.060 179.826 177.584 0.303 0.000 1.170 140 A CA 1.083 53.293 52.037 0.290 0.000 0.636 140 A CB -1.571 17.632 19.000 0.337 0.000 0.810 140 A HN 2.322 nan 8.150 nan 0.000 0.448 141 G N -1.533 107.379 108.800 0.187 0.000 2.314 141 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.292 141 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.292 141 G C -0.148 174.798 174.900 0.078 0.000 1.059 141 G CA 0.267 45.455 45.100 0.148 0.000 0.982 141 G HN 1.006 nan 8.290 nan 0.000 0.505 142 V N 0.708 120.627 119.914 0.010 0.000 2.487 142 V HA 0.682 4.802 4.120 -0.000 0.000 0.298 142 V C 0.210 176.162 176.094 -0.236 0.000 1.028 142 V CA -1.026 61.156 62.300 -0.197 0.000 0.860 142 V CB 1.799 33.347 31.823 -0.457 0.000 0.991 142 V HN 0.516 nan 8.190 nan 0.000 0.427 143 L N 5.587 126.614 121.223 -0.327 0.000 2.289 143 L HA 0.659 4.999 4.340 -0.000 0.000 0.285 143 L C -0.988 175.727 176.870 -0.259 0.000 1.049 143 L CA 0.332 55.031 54.840 -0.235 0.000 0.804 143 L CB 0.848 42.668 42.059 -0.398 0.000 1.195 143 L HN 0.442 nan 8.230 nan 0.000 0.428 144 F N 2.744 122.731 119.950 0.061 0.000 2.421 144 F HA 0.469 4.996 4.527 -0.000 0.000 0.337 144 F C 0.812 176.808 175.800 0.326 0.000 1.105 144 F CA -0.427 57.629 58.000 0.094 0.000 1.049 144 F CB 1.597 40.460 39.000 -0.228 0.000 1.139 144 F HN 0.621 nan 8.300 nan 0.000 0.479 145 S N 0.518 116.524 115.700 0.510 0.000 2.563 145 S HA 0.005 4.475 4.470 -0.000 0.000 0.284 145 S C 1.150 176.052 174.600 0.504 0.000 1.331 145 S CA -0.139 58.302 58.200 0.401 0.000 1.047 145 S CB 0.933 64.072 63.200 -0.102 0.000 0.859 145 S HN 0.794 nan 8.310 nan 0.000 0.514 146 S N 2.107 118.134 115.700 0.545 0.000 2.515 146 S HA 0.101 4.571 4.470 -0.000 0.000 0.231 146 S C 0.677 175.511 174.600 0.389 0.000 0.987 146 S CA -0.121 58.234 58.200 0.258 0.000 0.936 146 S CB -0.386 62.791 63.200 -0.037 0.000 0.766 146 S HN 0.728 nan 8.310 nan 0.000 0.528 147 R N -0.691 120.036 120.500 0.379 0.000 2.831 147 R HA 0.598 4.938 4.340 -0.000 0.000 0.266 147 R C -0.889 175.383 176.300 -0.047 0.000 1.051 147 R CA -0.652 55.566 56.100 0.195 0.000 0.943 147 R CB 1.178 31.526 30.300 0.079 0.000 1.228 147 R HN 0.264 nan 8.270 nan 0.000 0.467 148 M N 0.744 120.164 119.600 -0.301 0.000 2.777 148 M HA 0.591 5.071 4.480 -0.000 0.000 0.307 148 M C -0.312 175.732 176.300 -0.425 0.000 1.228 148 M CA -1.134 53.912 55.300 -0.424 0.000 0.871 148 M CB 2.495 34.691 32.600 -0.673 0.000 1.721 148 M HN 0.468 nan 8.290 nan 0.000 0.487 149 V N -0.760 118.869 119.914 -0.475 0.000 3.078 149 V HA 0.707 4.827 4.120 -0.000 0.000 0.311 149 V C -1.249 174.527 176.094 -0.530 0.000 1.138 149 V CA -0.747 61.230 62.300 -0.538 0.000 1.007 149 V CB 2.410 33.835 31.823 -0.663 0.000 1.045 149 V HN 0.828 nan 8.190 nan 0.000 0.432 150 I N 3.301 123.533 120.570 -0.563 0.000 2.493 150 I HA 0.673 4.843 4.170 -0.000 0.000 0.279 150 I C -0.218 175.689 176.117 -0.350 0.000 1.045 150 I CA -0.044 60.943 61.300 -0.522 0.000 1.106 150 I CB 1.667 39.158 38.000 -0.848 0.000 1.216 150 I HN 1.041 nan 8.210 nan 0.000 0.459 151 S N 2.611 118.138 115.700 -0.288 0.000 2.607 151 S HA 0.520 4.990 4.470 -0.000 0.000 0.273 151 S C -1.218 173.328 174.600 -0.090 0.000 1.148 151 S CA -1.081 56.970 58.200 -0.249 0.000 0.833 151 S CB 2.184 65.017 63.200 -0.612 0.000 1.130 151 S HN 0.325 nan 8.310 nan 0.000 0.470 152 D N 0.965 121.369 120.400 0.005 0.000 2.425 152 D HA 0.512 5.152 4.640 -0.000 0.000 0.247 152 D C -1.028 175.378 176.300 0.177 0.000 1.147 152 D CA 0.681 54.729 54.000 0.080 0.000 0.879 152 D CB 0.151 40.996 40.800 0.076 0.000 1.179 152 D HN 0.441 nan 8.370 nan 0.000 0.456 153 F N 1.939 121.889 119.950 0.001 0.000 2.573 153 F HA 0.177 4.704 4.527 -0.000 0.000 0.316 153 F C -0.175 175.633 175.800 0.014 0.000 1.148 153 F CA -0.800 57.209 58.000 0.016 0.000 0.940 153 F CB 1.236 40.242 39.000 0.010 0.000 1.214 153 F HN 0.176 nan 8.300 nan 0.000 0.448 154 E N 3.861 123.648 120.200 -0.688 0.000 2.403 154 E HA -0.244 4.106 4.350 -0.000 0.000 0.241 154 E C 1.110 177.605 176.600 -0.175 0.000 1.201 154 E CA 1.412 57.526 56.400 -0.476 0.000 0.721 154 E CB -1.567 27.826 29.700 -0.512 0.000 1.245 154 E HN 1.411 nan 8.360 nan 0.000 0.392 155 G N -0.721 108.018 108.800 -0.103 0.000 2.179 155 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.260 155 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.260 155 G C 0.206 175.108 174.900 0.002 0.000 0.977 155 G CA 0.867 45.945 45.100 -0.036 0.000 0.641 155 G HN 0.324 nan 8.290 nan 0.000 0.533 156 K N 0.188 120.599 120.400 0.020 0.000 2.385 156 K HA 0.539 4.859 4.320 -0.000 0.000 0.248 156 K C -3.076 173.549 176.600 0.041 0.000 0.955 156 K CA -2.318 53.991 56.287 0.037 0.000 0.816 156 K CB 2.627 35.150 32.500 0.039 0.000 1.250 156 K HN -0.103 nan 8.250 nan 0.000 0.434 157 P HA 0.107 nan 4.420 nan 0.000 0.271 157 P C -1.104 176.174 177.300 -0.037 0.000 1.216 157 P CA 0.015 63.111 63.100 -0.007 0.000 0.771 157 P CB 0.741 32.439 31.700 -0.003 0.000 0.864 158 T N 3.364 117.877 114.554 -0.068 0.000 2.916 158 T HA 0.405 4.755 4.350 -0.000 0.000 0.298 158 T C -0.793 173.807 174.700 -0.166 0.000 1.031 158 T CA -0.484 61.561 62.100 -0.092 0.000 0.993 158 T CB 0.881 69.744 68.868 -0.008 0.000 1.045 158 T HN 0.117 nan 8.240 nan 0.000 0.454 159 L N 4.441 125.573 121.223 -0.151 0.000 2.305 159 L HA 0.734 5.074 4.340 -0.000 0.000 0.281 159 L C -0.780 175.990 176.870 -0.166 0.000 1.085 159 L CA 0.282 54.987 54.840 -0.225 0.000 0.813 159 L CB 0.047 41.998 42.059 -0.180 0.000 1.157 159 L HN 0.699 nan 8.230 nan 0.000 0.436 160 M N 5.972 125.450 119.600 -0.204 0.000 2.664 160 M HA 0.719 5.199 4.480 -0.000 0.000 0.279 160 M C -0.928 175.358 176.300 -0.024 0.000 1.275 160 M CA -0.740 54.507 55.300 -0.088 0.000 0.829 160 M CB 2.427 35.029 32.600 0.003 0.000 1.727 160 M HN 0.676 nan 8.290 nan 0.000 0.459 161 M N 0.053 119.660 119.600 0.012 0.000 3.012 161 M HA 0.752 5.232 4.480 -0.000 0.000 0.272 161 M C -1.898 174.220 176.300 -0.303 0.000 1.187 161 M CA -0.709 54.562 55.300 -0.049 0.000 0.813 161 M CB 1.829 34.339 32.600 -0.149 0.000 1.626 161 M HN 0.683 nan 8.290 nan 0.000 0.507 162 R N 0.321 120.551 120.500 -0.450 0.000 2.739 162 R HA 0.968 5.308 4.340 -0.000 0.000 0.271 162 R C -1.883 174.385 176.300 -0.053 0.000 1.010 162 R CA -1.073 54.794 56.100 -0.388 0.000 0.897 162 R CB 1.568 31.458 30.300 -0.684 0.000 1.236 162 R HN 0.799 nan 8.270 nan 0.000 0.466 163 L N 0.605 121.875 121.223 0.078 0.000 2.354 163 L HA 0.893 5.233 4.340 -0.000 0.000 0.264 163 L C -0.700 176.324 176.870 0.256 0.000 1.008 163 L CA -1.109 53.761 54.840 0.051 0.000 0.819 163 L CB 2.317 44.165 42.059 -0.352 0.000 1.339 163 L HN 0.933 nan 8.230 nan 0.000 0.420 164 A N 1.206 123.958 122.820 -0.113 0.000 2.393 164 A HA 0.589 4.909 4.320 -0.000 0.000 0.306 164 A C -1.225 176.196 177.584 -0.272 0.000 1.050 164 A CA -0.581 51.290 52.037 -0.277 0.000 0.724 164 A CB 1.513 19.989 19.000 -0.873 0.000 1.248 164 A HN 0.637 nan 8.150 nan 0.000 0.424 165 N N 2.306 120.753 118.700 -0.423 0.000 2.406 165 N HA 0.241 4.981 4.740 -0.000 0.000 0.251 165 N C 0.241 175.595 175.510 -0.260 0.000 1.069 165 N CA -0.366 52.462 53.050 -0.370 0.000 0.947 165 N CB 0.403 38.475 38.487 -0.692 0.000 1.111 165 N HN 0.583 nan 8.380 nan 0.000 0.497 166 L N 2.182 123.315 121.223 -0.150 0.000 2.599 166 L HA 0.150 4.490 4.340 -0.000 0.000 0.230 166 L C 0.911 177.747 176.870 -0.056 0.000 1.141 166 L CA 0.412 55.182 54.840 -0.116 0.000 0.877 166 L CB -0.113 41.900 42.059 -0.078 0.000 1.009 166 L HN 0.357 nan 8.230 nan 0.000 0.447 167 R N -1.078 119.406 120.500 -0.026 0.000 2.919 167 R HA 0.408 4.748 4.340 -0.000 0.000 0.260 167 R C 0.768 177.039 176.300 -0.048 0.000 1.067 167 R CA -0.770 55.333 56.100 0.004 0.000 1.003 167 R CB 1.890 32.260 30.300 0.115 0.000 1.192 167 R HN -0.099 nan 8.270 nan 0.000 0.488 168 I N 0.872 121.416 120.570 -0.045 0.000 2.716 168 I HA -0.058 4.112 4.170 -0.000 0.000 0.259 168 I C -0.004 176.073 176.117 -0.066 0.000 1.172 168 I CA 0.688 61.947 61.300 -0.068 0.000 1.478 168 I CB 0.046 38.011 38.000 -0.058 0.000 1.104 168 I HN 0.525 nan 8.210 nan 0.000 0.439 169 E N 2.050 122.233 120.200 -0.028 0.000 2.415 169 E HA 0.050 4.399 4.350 -0.000 0.000 0.262 169 E C -0.278 176.248 176.600 -0.123 0.000 1.038 169 E CA 0.288 56.670 56.400 -0.030 0.000 0.921 169 E CB 0.313 30.043 29.700 0.050 0.000 0.950 169 E HN 0.220 nan 8.360 nan 0.000 0.438 170 Q N 1.360 121.080 119.800 -0.133 0.000 2.212 170 Q HA 0.523 4.863 4.340 -0.000 0.000 0.238 170 Q C -0.215 175.665 176.000 -0.200 0.000 0.955 170 Q CA -0.620 55.086 55.803 -0.161 0.000 0.906 170 Q CB 1.406 30.097 28.738 -0.079 0.000 1.215 170 Q HN 0.461 nan 8.270 nan 0.000 0.478 171 I N 1.927 122.446 120.570 -0.086 0.000 2.378 171 I HA 0.286 4.456 4.170 -0.000 0.000 0.291 171 I C -0.581 175.615 176.117 0.132 0.000 0.992 171 I CA -0.867 60.449 61.300 0.027 0.000 1.154 171 I CB 1.113 39.260 38.000 0.246 0.000 1.315 171 I HN 0.354 nan 8.210 nan 0.000 0.448 172 I N 4.939 125.594 120.570 0.142 0.000 2.440 172 I HA 0.168 4.338 4.170 -0.000 0.000 0.294 172 I C 0.776 176.945 176.117 0.086 0.000 0.995 172 I CA -0.448 60.920 61.300 0.114 0.000 1.306 172 I CB 0.725 38.798 38.000 0.121 0.000 1.407 172 I HN 0.712 nan 8.210 nan 0.000 0.501 173 E N 2.406 122.627 120.200 0.034 0.000 2.230 173 E HA -0.202 4.148 4.350 -0.000 0.000 0.206 173 E C -0.273 176.310 176.600 -0.030 0.000 1.309 173 E CA 0.234 56.635 56.400 0.002 0.000 0.697 173 E CB -0.658 29.043 29.700 0.002 0.000 1.146 173 E HN 0.715 nan 8.360 nan 0.000 0.363 174 A N 1.933 124.739 122.820 -0.023 0.000 2.366 174 A HA 0.313 4.633 4.320 -0.000 0.000 0.272 174 A C 0.039 177.600 177.584 -0.038 0.000 1.135 174 A CA -0.170 51.800 52.037 -0.112 0.000 0.804 174 A CB 0.606 19.679 19.000 0.122 0.000 1.064 174 A HN 0.238 nan 8.150 nan 0.000 0.499 175 D N 0.955 121.231 120.400 -0.206 0.000 2.481 175 D HA 0.497 5.137 4.640 -0.000 0.000 0.244 175 D C -1.309 174.920 176.300 -0.117 0.000 1.057 175 D CA -0.082 53.878 54.000 -0.067 0.000 0.848 175 D CB 2.260 43.026 40.800 -0.056 0.000 1.388 175 D HN 0.342 nan 8.370 nan 0.000 0.475 176 V N 2.408 122.262 119.914 -0.099 0.000 2.841 176 V HA 0.436 4.556 4.120 -0.000 0.000 0.310 176 V C -1.731 174.216 176.094 -0.245 0.000 1.090 176 V CA -0.380 61.843 62.300 -0.128 0.000 0.930 176 V CB 2.102 33.706 31.823 -0.365 0.000 1.014 176 V HN 0.609 nan 8.190 nan 0.000 0.425 177 H N 4.867 123.966 119.070 0.048 0.000 2.600 177 H HA 0.707 5.263 4.556 -0.000 0.000 0.357 177 H C -1.083 174.297 175.328 0.087 0.000 1.106 177 H CA -0.468 55.620 56.048 0.066 0.000 1.193 177 H CB 2.011 31.819 29.762 0.077 0.000 1.594 177 H HN 0.616 nan 8.280 nan 0.000 0.526 178 L N 4.257 125.590 121.223 0.184 0.000 2.316 178 L HA 0.481 4.821 4.340 -0.000 0.000 0.280 178 L C -1.447 175.534 176.870 0.184 0.000 1.006 178 L CA -0.584 54.359 54.840 0.172 0.000 0.836 178 L CB 0.846 42.963 42.059 0.096 0.000 1.221 178 L HN 0.448 nan 8.230 nan 0.000 0.418 179 V N 5.806 125.845 119.914 0.208 0.000 2.448 179 V HA 0.418 4.538 4.120 -0.000 0.000 0.295 179 V C -0.282 175.856 176.094 0.073 0.000 1.025 179 V CA -0.740 61.661 62.300 0.169 0.000 0.859 179 V CB 1.606 33.551 31.823 0.203 0.000 0.988 179 V HN 0.664 nan 8.190 nan 0.000 0.431 180 L N 7.174 128.390 121.223 -0.012 0.000 2.276 180 L HA 0.661 5.001 4.340 -0.000 0.000 0.286 180 L C -0.443 176.270 176.870 -0.262 0.000 1.061 180 L CA 0.376 55.021 54.840 -0.326 0.000 0.807 180 L CB 1.361 43.242 42.059 -0.297 0.000 1.177 180 L HN 0.449 nan 8.230 nan 0.000 0.429 181 V N 6.475 126.136 119.914 -0.421 0.000 2.378 181 V HA 0.715 4.835 4.120 -0.000 0.000 0.288 181 V C -0.112 175.765 176.094 -0.361 0.000 1.016 181 V CA -0.579 61.436 62.300 -0.474 0.000 0.840 181 V CB 1.128 32.606 31.823 -0.575 0.000 0.994 181 V HN 0.975 nan 8.190 nan 0.000 0.431 182 R N 2.126 122.458 120.500 -0.280 0.000 2.781 182 R HA 0.723 5.063 4.340 -0.000 0.000 0.269 182 R C -1.117 175.075 176.300 -0.179 0.000 1.025 182 R CA -0.747 55.239 56.100 -0.189 0.000 0.914 182 R CB 1.750 31.952 30.300 -0.163 0.000 1.236 182 R HN 0.401 nan 8.270 nan 0.000 0.465 183 S N 0.438 116.063 115.700 -0.124 0.000 2.475 183 S HA 0.285 4.755 4.470 -0.000 0.000 0.281 183 S C -0.796 173.677 174.600 -0.211 0.000 1.198 183 S CA -0.631 57.473 58.200 -0.160 0.000 1.063 183 S CB 0.955 64.134 63.200 -0.036 0.000 0.972 183 S HN 0.465 nan 8.310 nan 0.000 0.486 184 E N 1.514 121.471 120.200 -0.405 0.000 2.392 184 E HA 0.523 4.873 4.350 -0.000 0.000 0.269 184 E C -0.977 175.377 176.600 -0.410 0.000 0.924 184 E CA -0.793 55.382 56.400 -0.375 0.000 0.784 184 E CB 1.765 31.242 29.700 -0.371 0.000 1.292 184 E HN 0.463 nan 8.360 nan 0.000 0.447 185 I N 1.635 122.107 120.570 -0.165 0.000 2.354 185 I HA 0.206 4.376 4.170 -0.000 0.000 0.292 185 I C 0.522 176.710 176.117 0.119 0.000 0.989 185 I CA -0.579 60.713 61.300 -0.013 0.000 1.188 185 I CB 1.505 39.512 38.000 0.012 0.000 1.342 185 I HN 0.467 nan 8.210 nan 0.000 0.457 186 S N 4.324 120.195 115.700 0.285 0.000 2.641 186 S HA 0.194 4.664 4.470 -0.000 0.000 0.261 186 S C 0.749 175.436 174.600 0.145 0.000 1.257 186 S CA -0.336 58.039 58.200 0.291 0.000 0.983 186 S CB 1.091 64.463 63.200 0.287 0.000 0.990 186 S HN 0.706 nan 8.310 nan 0.000 0.572 187 Q N -0.029 119.836 119.800 0.108 0.000 2.123 187 Q HA -0.068 4.272 4.340 -0.000 0.000 0.199 187 Q C 1.391 177.425 176.000 0.058 0.000 0.966 187 Q CA 1.356 57.201 55.803 0.070 0.000 0.845 187 Q CB -0.265 28.506 28.738 0.055 0.000 0.907 187 Q HN 0.738 nan 8.270 nan 0.000 0.439 188 E N -0.439 119.795 120.200 0.056 0.000 2.515 188 E HA -0.025 4.325 4.350 -0.000 0.000 0.201 188 E C 0.943 177.573 176.600 0.051 0.000 1.071 188 E CA 0.734 57.159 56.400 0.042 0.000 0.880 188 E CB -0.305 29.412 29.700 0.029 0.000 0.828 188 E HN 0.514 nan 8.360 nan 0.000 0.540 189 G N 0.482 109.322 108.800 0.067 0.000 2.179 189 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.260 189 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.260 189 G C 0.320 175.270 174.900 0.083 0.000 0.977 189 G CA 0.364 45.503 45.100 0.064 0.000 0.641 189 G HN 0.378 nan 8.290 nan 0.000 0.533 190 M N 1.560 121.230 119.600 0.116 0.000 2.200 190 M HA 0.553 5.033 4.480 -0.000 0.000 0.355 190 M C -0.115 176.327 176.300 0.237 0.000 1.283 190 M CA -0.236 55.156 55.300 0.152 0.000 1.124 190 M CB 1.041 33.727 32.600 0.142 0.000 1.625 190 M HN -0.036 nan 8.290 nan 0.000 0.463 191 V N 7.669 127.682 119.914 0.166 0.000 2.350 191 V HA 0.472 4.592 4.120 -0.000 0.000 0.276 191 V C -0.522 175.663 176.094 0.151 0.000 1.028 191 V CA -0.286 62.068 62.300 0.089 0.000 0.860 191 V CB 0.345 32.182 31.823 0.024 0.000 0.990 191 V HN 0.818 nan 8.190 nan 0.000 0.453 192 F N 3.488 123.448 119.950 0.018 0.000 2.650 192 F HA 0.785 5.312 4.527 -0.000 0.000 0.320 192 F C -0.268 175.538 175.800 0.009 0.000 1.091 192 F CA -1.518 56.492 58.000 0.016 0.000 0.962 192 F CB 1.294 40.310 39.000 0.027 0.000 1.363 192 F HN 0.090 nan 8.300 nan 0.000 0.482 193 R N 2.193 122.756 120.500 0.105 0.000 2.216 193 R HA 0.360 4.700 4.340 -0.000 0.000 0.332 193 R C -0.682 175.658 176.300 0.066 0.000 1.056 193 R CA -0.433 55.636 56.100 -0.052 0.000 0.901 193 R CB 1.102 31.364 30.300 -0.063 0.000 1.039 193 R HN 0.792 nan 8.270 nan 0.000 0.456 194 R N 2.318 122.747 120.500 -0.120 0.000 2.474 194 R HA 0.405 4.745 4.340 -0.000 0.000 0.295 194 R C -0.902 175.352 176.300 -0.077 0.000 0.980 194 R CA -0.295 55.848 56.100 0.071 0.000 0.934 194 R CB 0.714 31.025 30.300 0.019 0.000 1.101 194 R HN 0.268 nan 8.270 nan 0.000 0.469 195 F N 2.467 122.391 119.950 -0.044 0.000 2.450 195 F HA 0.421 4.948 4.527 -0.000 0.000 0.332 195 F C 0.186 175.862 175.800 -0.207 0.000 1.093 195 F CA -0.311 57.659 58.000 -0.051 0.000 1.003 195 F CB 1.623 40.599 39.000 -0.040 0.000 1.151 195 F HN 0.339 nan 8.300 nan 0.000 0.474 196 H N 1.190 120.342 119.070 0.138 0.000 3.013 196 H HA 0.107 4.663 4.556 -0.000 0.000 0.326 196 H C -1.374 174.005 175.328 0.086 0.000 0.973 196 H CA -0.835 55.267 56.048 0.091 0.000 1.369 196 H CB 1.938 31.720 29.762 0.034 0.000 1.598 196 H HN 0.483 nan 8.280 nan 0.000 0.518 197 D N 4.299 124.807 120.400 0.179 0.000 2.344 197 D HA 0.127 4.767 4.640 -0.000 0.000 0.253 197 D C -0.069 176.316 176.300 0.142 0.000 1.255 197 D CA -0.194 53.906 54.000 0.167 0.000 0.894 197 D CB 0.431 41.326 40.800 0.158 0.000 1.067 197 D HN 0.366 nan 8.370 nan 0.000 0.492 198 L N 3.294 124.561 121.223 0.072 0.000 2.380 198 L HA 0.200 4.540 4.340 -0.000 0.000 0.273 198 L C 0.936 177.847 176.870 0.068 0.000 1.138 198 L CA -0.404 54.390 54.840 -0.077 0.000 0.832 198 L CB 0.750 42.527 42.059 -0.470 0.000 1.124 198 L HN 0.284 nan 8.230 nan 0.000 0.454 199 T N 4.995 119.674 114.554 0.208 0.000 2.817 199 T HA 0.263 4.613 4.350 -0.000 0.000 0.295 199 T C 0.205 175.083 174.700 0.296 0.000 0.958 199 T CA -0.081 62.167 62.100 0.247 0.000 1.157 199 T CB -0.056 68.959 68.868 0.245 0.000 0.898 199 T HN 0.262 nan 8.240 nan 0.000 0.536 200 L N 3.147 124.476 121.223 0.176 0.000 2.344 200 L HA 0.352 4.692 4.340 -0.000 0.000 0.272 200 L C 2.143 179.094 176.870 0.134 0.000 1.035 200 L CA -0.912 54.018 54.840 0.150 0.000 0.807 200 L CB 1.301 43.416 42.059 0.094 0.000 1.237 200 L HN 0.740 nan 8.230 nan 0.000 0.442 201 T N -1.351 113.277 114.554 0.124 0.000 2.867 201 T HA -0.117 4.233 4.350 -0.000 0.000 0.268 201 T C 0.808 175.586 174.700 0.130 0.000 1.057 201 T CA 0.748 62.922 62.100 0.124 0.000 1.136 201 T CB -0.010 68.931 68.868 0.122 0.000 0.874 201 T HN 0.587 nan 8.240 nan 0.000 0.466 202 R N 0.366 120.965 120.500 0.165 0.000 2.508 202 R HA 0.413 4.753 4.340 -0.000 0.000 0.283 202 R C 0.043 176.525 176.300 0.302 0.000 1.120 202 R CA 0.147 56.368 56.100 0.203 0.000 0.958 202 R CB 1.475 31.900 30.300 0.209 0.000 1.215 202 R HN 0.197 nan 8.270 nan 0.000 0.427 203 S N 2.550 118.385 115.700 0.225 0.000 2.549 203 S HA 0.243 4.713 4.470 -0.000 0.000 0.225 203 S C 0.358 175.118 174.600 0.266 0.000 1.039 203 S CA -0.386 57.929 58.200 0.193 0.000 0.942 203 S CB 0.335 63.529 63.200 -0.009 0.000 0.881 203 S HN 0.475 nan 8.310 nan 0.000 0.503 204 R N 2.022 122.635 120.500 0.189 0.000 2.494 204 R HA 0.708 5.048 4.340 -0.000 0.000 0.305 204 R C -1.376 174.887 176.300 -0.063 0.000 0.959 204 R CA -0.414 55.742 56.100 0.093 0.000 0.864 204 R CB 1.630 31.947 30.300 0.029 0.000 1.159 204 R HN 0.115 nan 8.270 nan 0.000 0.446 205 S N 5.504 121.097 115.700 -0.178 0.000 2.707 205 S HA 0.456 4.926 4.470 -0.000 0.000 0.312 205 S C -2.101 172.406 174.600 -0.155 0.000 1.116 205 S CA -1.632 56.343 58.200 -0.375 0.000 1.078 205 S CB 1.452 64.110 63.200 -0.904 0.000 0.997 205 S HN 0.557 nan 8.310 nan 0.000 0.477 206 P HA 0.110 nan 4.420 nan 0.000 0.216 206 P C -0.355 176.931 177.300 -0.023 0.000 1.150 206 P CA 1.089 64.157 63.100 -0.052 0.000 0.837 206 P CB 0.150 31.819 31.700 -0.051 0.000 0.786 207 I N -2.024 118.528 120.570 -0.030 0.000 2.497 207 I HA 0.210 4.380 4.170 -0.000 0.000 0.284 207 I C -1.020 175.135 176.117 0.065 0.000 1.060 207 I CA -1.021 60.289 61.300 0.016 0.000 1.071 207 I CB 1.782 39.776 38.000 -0.010 0.000 1.216 207 I HN -0.235 nan 8.210 nan 0.000 0.442 208 F N 5.867 125.789 119.950 -0.047 0.000 2.391 208 F HA 0.429 4.956 4.527 -0.000 0.000 0.359 208 F C 0.648 176.438 175.800 -0.018 0.000 1.122 208 F CA 0.159 58.154 58.000 -0.009 0.000 1.120 208 F CB 1.314 40.414 39.000 0.165 0.000 1.142 208 F HN 0.378 nan 8.300 nan 0.000 0.483 209 S N 4.590 120.080 115.700 -0.350 0.000 2.731 209 S HA 0.266 4.736 4.470 -0.000 0.000 0.244 209 S C 1.075 175.382 174.600 -0.489 0.000 1.084 209 S CA 0.094 58.074 58.200 -0.367 0.000 0.877 209 S CB 0.307 63.409 63.200 -0.164 0.000 0.798 209 S HN 0.573 nan 8.310 nan 0.000 0.496 210 L N -0.485 120.485 121.223 -0.422 0.000 3.468 210 L HA 0.504 4.844 4.340 -0.000 0.000 0.181 210 L C 0.707 177.396 176.870 -0.301 0.000 1.344 210 L CA -0.096 54.557 54.840 -0.313 0.000 1.236 210 L CB -0.300 41.714 42.059 -0.074 0.000 1.635 210 L HN 0.103 nan 8.230 nan 0.000 0.759 211 S N -1.608 114.120 115.700 0.048 0.000 2.638 211 S HA 0.601 5.071 4.470 -0.000 0.000 0.302 211 S C -2.309 172.632 174.600 0.569 0.000 1.096 211 S CA -0.387 57.978 58.200 0.276 0.000 0.953 211 S CB 1.718 65.056 63.200 0.230 0.000 1.107 211 S HN 0.274 nan 8.310 nan 0.000 0.503 212 W N 2.362 123.857 121.300 0.325 0.000 3.423 212 W HA 0.419 5.079 4.660 -0.000 0.000 0.330 212 W C -1.702 174.850 176.519 0.054 0.000 1.102 212 W CA -0.617 56.863 57.345 0.224 0.000 1.261 212 W CB 0.702 30.322 29.460 0.267 0.000 1.283 212 W HN 0.500 nan 8.180 nan 0.000 0.447 213 T N 5.089 119.853 114.554 0.351 0.000 2.738 213 T HA 0.386 4.736 4.350 -0.000 0.000 0.298 213 T C -0.310 174.382 174.700 -0.013 0.000 0.962 213 T CA -0.275 61.835 62.100 0.017 0.000 0.972 213 T CB 1.058 69.910 68.868 -0.026 0.000 0.928 213 T HN 0.159 nan 8.240 nan 0.000 0.474 214 V N 6.334 126.108 119.914 -0.233 0.000 2.406 214 V HA 0.404 4.524 4.120 -0.000 0.000 0.272 214 V C 0.122 176.142 176.094 -0.123 0.000 1.043 214 V CA -0.266 61.884 62.300 -0.250 0.000 0.915 214 V CB 0.487 32.064 31.823 -0.410 0.000 0.988 214 V HN 0.847 nan 8.190 nan 0.000 0.466 215 M N 4.889 124.450 119.600 -0.065 0.000 2.465 215 M HA 0.493 4.973 4.480 -0.000 0.000 0.316 215 M C -0.572 175.755 176.300 0.045 0.000 1.121 215 M CA -0.476 54.788 55.300 -0.061 0.000 0.934 215 M CB 2.256 34.749 32.600 -0.178 0.000 1.692 215 M HN 0.656 nan 8.290 nan 0.000 0.444 216 H N 3.059 122.099 119.070 -0.049 0.000 2.792 216 H HA 0.438 4.994 4.556 -0.000 0.000 0.298 216 H C -2.874 172.466 175.328 0.020 0.000 1.042 216 H CA -1.832 54.217 56.048 0.001 0.000 1.300 216 H CB 1.492 31.256 29.762 0.003 0.000 1.431 216 H HN 0.283 nan 8.280 nan 0.000 0.496 217 P HA 0.079 nan 4.420 nan 0.000 0.271 217 P C 0.012 177.020 177.300 -0.486 0.000 1.226 217 P CA 0.076 63.029 63.100 -0.245 0.000 0.765 217 P CB 0.644 32.313 31.700 -0.053 0.000 0.835 218 I N 4.098 124.492 120.570 -0.292 0.000 2.227 218 I HA 0.078 4.248 4.170 -0.000 0.000 0.297 218 I C 0.832 176.962 176.117 0.022 0.000 1.173 218 I CA -0.233 60.980 61.300 -0.145 0.000 1.356 218 I CB -0.483 37.514 38.000 -0.006 0.000 1.485 218 I HN 0.363 nan 8.210 nan 0.000 0.604 219 D N 1.518 121.892 120.400 -0.043 0.000 2.506 219 D HA 0.074 4.714 4.640 -0.000 0.000 0.272 219 D C 1.014 177.079 176.300 -0.391 0.000 1.214 219 D CA -0.427 53.514 54.000 -0.098 0.000 1.067 219 D CB 0.412 41.186 40.800 -0.044 0.000 1.117 219 D HN 0.241 nan 8.370 nan 0.000 0.578 220 H N -1.865 116.785 119.070 -0.699 0.000 2.460 220 H HA -0.064 4.492 4.556 -0.000 0.000 0.297 220 H C 1.019 175.997 175.328 -0.584 0.000 1.103 220 H CA 1.746 57.162 56.048 -1.052 0.000 1.292 220 H CB -0.261 29.037 29.762 -0.773 0.000 1.376 220 H HN 0.518 nan 8.280 nan 0.000 0.531 221 H N -1.382 117.636 119.070 -0.087 0.000 2.539 221 H HA 0.145 4.701 4.556 -0.000 0.000 0.267 221 H C 0.788 176.161 175.328 0.075 0.000 0.982 221 H CA 0.069 56.125 56.048 0.013 0.000 1.146 221 H CB 0.558 30.347 29.762 0.045 0.000 1.382 221 H HN 0.047 nan 8.280 nan 0.000 0.577 222 S N 1.018 116.822 115.700 0.173 0.000 2.565 222 S HA 0.039 4.509 4.470 -0.000 0.000 0.276 222 S C -1.493 173.238 174.600 0.219 0.000 1.326 222 S CA -1.504 56.857 58.200 0.269 0.000 1.045 222 S CB 0.902 64.277 63.200 0.292 0.000 0.918 222 S HN 0.055 nan 8.310 nan 0.000 0.505 223 P HA 0.030 nan 4.420 nan 0.000 0.221 223 P C 0.801 178.118 177.300 0.029 0.000 1.150 223 P CA 0.857 63.935 63.100 -0.037 0.000 0.800 223 P CB -0.138 31.343 31.700 -0.365 0.000 0.787 224 I N -6.291 114.368 120.570 0.148 0.000 3.855 224 I HA 0.226 4.396 4.170 -0.000 0.000 0.327 224 I C 0.085 176.310 176.117 0.180 0.000 1.359 224 I CA -0.818 60.582 61.300 0.165 0.000 1.142 224 I CB -0.797 37.339 38.000 0.226 0.000 1.041 224 I HN -0.243 nan 8.210 nan 0.000 0.403 225 Y N 3.193 123.527 120.300 0.056 0.000 2.569 225 Y HA 0.419 4.969 4.550 -0.000 0.000 0.332 225 Y C 1.408 177.313 175.900 0.007 0.000 1.120 225 Y CA 0.821 58.926 58.100 0.009 0.000 1.416 225 Y CB 0.531 38.972 38.460 -0.032 0.000 1.210 225 Y HN 0.467 nan 8.280 nan 0.000 0.528 226 G N 3.736 112.243 108.800 -0.489 0.000 2.179 226 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.260 226 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.260 226 G C 0.145 174.972 174.900 -0.122 0.000 0.977 226 G CA 0.150 45.032 45.100 -0.363 0.000 0.641 226 G HN 0.556 nan 8.290 nan 0.000 0.533 227 E N 1.007 121.199 120.200 -0.013 0.000 2.371 227 E HA 0.566 4.916 4.350 -0.000 0.000 0.257 227 E C 0.879 177.533 176.600 0.090 0.000 1.134 227 E CA 0.737 57.172 56.400 0.058 0.000 0.919 227 E CB 1.218 31.001 29.700 0.139 0.000 1.025 227 E HN 0.638 nan 8.360 nan 0.000 0.438 228 T N -3.071 111.485 114.554 0.003 0.000 2.831 228 T HA 0.164 4.514 4.350 -0.000 0.000 0.287 228 T C 0.749 175.304 174.700 -0.242 0.000 1.070 228 T CA -0.792 61.153 62.100 -0.259 0.000 1.010 228 T CB 1.428 70.122 68.868 -0.289 0.000 1.264 228 T HN 0.298 nan 8.240 nan 0.000 0.532 229 D N -0.181 119.837 120.400 -0.636 0.000 2.178 229 D HA -0.164 4.476 4.640 -0.000 0.000 0.201 229 D C 1.519 177.749 176.300 -0.117 0.000 0.980 229 D CA 1.443 55.276 54.000 -0.277 0.000 0.842 229 D CB 0.125 40.626 40.800 -0.498 0.000 0.948 229 D HN 0.796 nan 8.370 nan 0.000 0.472 230 E N -0.319 119.777 120.200 -0.173 0.000 2.028 230 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 230 E C 2.049 178.600 176.600 -0.081 0.000 0.988 230 E CA 2.035 58.366 56.400 -0.114 0.000 0.799 230 E CB -0.117 29.508 29.700 -0.125 0.000 0.755 230 E HN 0.326 nan 8.360 nan 0.000 0.447 231 T N -0.352 114.159 114.554 -0.071 0.000 2.788 231 T HA -0.135 4.215 4.350 -0.000 0.000 0.268 231 T C 2.027 176.710 174.700 -0.029 0.000 1.044 231 T CA 1.187 63.257 62.100 -0.050 0.000 1.139 231 T CB -0.446 68.401 68.868 -0.035 0.000 0.867 231 T HN 0.156 nan 8.240 nan 0.000 0.454 232 L N 0.055 121.294 121.223 0.027 0.000 2.141 232 L HA 0.040 4.380 4.340 -0.000 0.000 0.209 232 L C 3.268 180.139 176.870 0.001 0.000 1.094 232 L CA 1.139 56.017 54.840 0.063 0.000 0.763 232 L CB -0.472 41.713 42.059 0.210 0.000 0.908 232 L HN 0.219 nan 8.230 nan 0.000 0.437 233 R N -0.029 120.457 120.500 -0.025 0.000 2.075 233 R HA -0.098 4.242 4.340 -0.000 0.000 0.232 233 R C 2.109 178.270 176.300 -0.231 0.000 1.126 233 R CA 1.252 57.304 56.100 -0.080 0.000 0.963 233 R CB -0.344 29.920 30.300 -0.060 0.000 0.858 233 R HN 0.443 nan 8.270 nan 0.000 0.435 234 N N 0.773 119.350 118.700 -0.205 0.000 2.084 234 N HA -0.133 4.607 4.740 -0.000 0.000 0.190 234 N C 1.702 176.998 175.510 -0.357 0.000 1.030 234 N CA 1.916 54.803 53.050 -0.272 0.000 0.849 234 N CB -0.377 38.020 38.487 -0.149 0.000 1.012 234 N HN 0.218 nan 8.380 nan 0.000 0.423 235 S N 0.038 115.612 115.700 -0.209 0.000 2.607 235 S HA -0.034 4.436 4.470 -0.000 0.000 0.224 235 S C 0.075 174.634 174.600 -0.068 0.000 0.969 235 S CA -0.045 58.078 58.200 -0.129 0.000 0.927 235 S CB -0.560 62.587 63.200 -0.089 0.000 0.772 235 S HN 0.308 nan 8.310 nan 0.000 0.533 236 H N 0.487 119.524 119.070 -0.055 0.000 2.791 236 H HA -0.121 4.435 4.556 -0.000 0.000 0.302 236 H C -0.275 175.000 175.328 -0.089 0.000 1.198 236 H CA 0.779 56.792 56.048 -0.058 0.000 1.145 236 H CB -2.385 27.336 29.762 -0.068 0.000 1.385 236 H HN 0.483 nan 8.280 nan 0.000 0.409 237 S N 0.555 116.238 115.700 -0.028 0.000 2.558 237 S HA 0.224 4.694 4.470 -0.000 0.000 0.288 237 S C 0.813 175.340 174.600 -0.123 0.000 1.318 237 S CA 0.199 58.324 58.200 -0.125 0.000 1.056 237 S CB 1.958 65.097 63.200 -0.100 0.000 0.853 237 S HN 0.474 nan 8.310 nan 0.000 0.505 238 E N 0.533 120.542 120.200 -0.319 0.000 2.408 238 E HA 0.533 4.883 4.350 -0.000 0.000 0.275 238 E C -1.839 174.473 176.600 -0.479 0.000 0.935 238 E CA -0.646 55.639 56.400 -0.192 0.000 0.775 238 E CB 1.065 30.699 29.700 -0.110 0.000 1.277 238 E HN 0.446 nan 8.360 nan 0.000 0.455 239 F N 2.189 122.188 119.950 0.082 0.000 2.507 239 F HA 0.420 4.947 4.527 -0.000 0.000 0.328 239 F C -0.491 175.404 175.800 0.158 0.000 1.136 239 F CA -0.621 57.447 58.000 0.113 0.000 0.930 239 F CB 1.203 40.278 39.000 0.125 0.000 1.166 239 F HN 0.182 nan 8.300 nan 0.000 0.436 240 L N 4.327 125.691 121.223 0.235 0.000 2.309 240 L HA 0.735 5.075 4.340 -0.000 0.000 0.282 240 L C -0.749 176.266 176.870 0.242 0.000 1.036 240 L CA -1.104 53.848 54.840 0.188 0.000 0.806 240 L CB 1.711 43.847 42.059 0.128 0.000 1.220 240 L HN 0.265 nan 8.230 nan 0.000 0.429 241 V N 4.835 124.885 119.914 0.227 0.000 2.409 241 V HA 0.472 4.592 4.120 -0.000 0.000 0.291 241 V C -0.214 176.032 176.094 0.253 0.000 1.020 241 V CA -0.404 62.061 62.300 0.275 0.000 0.848 241 V CB 1.933 33.992 31.823 0.394 0.000 0.990 241 V HN 0.499 nan 8.190 nan 0.000 0.430 242 L N 5.558 126.950 121.223 0.283 0.000 2.356 242 L HA 0.626 4.966 4.340 -0.000 0.000 0.277 242 L C -0.903 176.177 176.870 0.350 0.000 0.996 242 L CA -0.227 54.789 54.840 0.295 0.000 0.822 242 L CB 1.881 44.074 42.059 0.223 0.000 1.256 242 L HN 0.615 nan 8.230 nan 0.000 0.413 243 F N 2.252 122.337 119.950 0.224 0.000 2.520 243 F HA 0.768 5.295 4.527 -0.000 0.000 0.322 243 F C -0.241 175.624 175.800 0.109 0.000 1.103 243 F CA -0.093 57.984 58.000 0.128 0.000 0.926 243 F CB 2.050 41.099 39.000 0.081 0.000 1.154 243 F HN 0.398 nan 8.300 nan 0.000 0.453 244 T N 3.331 117.417 114.554 -0.781 0.000 2.894 244 T HA 0.817 5.167 4.350 -0.000 0.000 0.309 244 T C -0.860 173.361 174.700 -0.798 0.000 1.208 244 T CA -0.078 61.639 62.100 -0.638 0.000 1.016 244 T CB 1.407 70.070 68.868 -0.341 0.000 1.192 244 T HN 1.258 nan 8.240 nan 0.000 0.491 245 G N 1.221 109.755 108.800 -0.443 0.000 2.451 245 G HA2 0.422 4.382 3.960 -0.000 0.000 0.292 245 G HA3 0.422 4.382 3.960 -0.000 0.000 0.292 245 G C -2.022 172.882 174.900 0.006 0.000 1.427 245 G CA -0.804 44.174 45.100 -0.203 0.000 0.792 245 G HN 0.977 nan 8.290 nan 0.000 0.498 246 H N 0.287 119.366 119.070 0.015 0.000 2.597 246 H HA 0.526 5.082 4.556 -0.000 0.000 0.303 246 H C -0.264 175.151 175.328 0.145 0.000 1.057 246 H CA -0.489 55.610 56.048 0.085 0.000 1.261 246 H CB 0.425 30.221 29.762 0.056 0.000 1.397 246 H HN 0.461 nan 8.280 nan 0.000 0.461 247 H N 4.291 123.252 119.070 -0.182 0.000 2.646 247 H HA 0.049 4.605 4.556 -0.000 0.000 0.325 247 H C 0.585 175.786 175.328 -0.211 0.000 1.075 247 H CA 0.299 56.322 56.048 -0.042 0.000 1.421 247 H CB 0.928 30.802 29.762 0.187 0.000 1.461 247 H HN 0.901 nan 8.280 nan 0.000 0.525 248 E N 3.065 123.321 120.200 0.093 0.000 2.208 248 E HA -0.066 4.284 4.350 -0.000 0.000 0.193 248 E C 1.843 178.436 176.600 -0.012 0.000 0.988 248 E CA 0.712 57.157 56.400 0.076 0.000 0.828 248 E CB 0.288 30.026 29.700 0.063 0.000 0.763 248 E HN 0.683 nan 8.360 nan 0.000 0.478 249 A N 0.493 123.295 122.820 -0.030 0.000 2.019 249 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 249 A C 1.438 178.520 177.584 -0.836 0.000 1.164 249 A CA 1.122 52.816 52.037 -0.571 0.000 0.644 249 A CB -0.340 18.023 19.000 -1.061 0.000 0.805 249 A HN 0.242 nan 8.150 nan 0.000 0.449 250 F N -2.390 117.527 119.950 -0.055 0.000 2.746 250 F HA 0.513 5.040 4.527 -0.000 0.000 0.320 250 F C 1.294 177.064 175.800 -0.049 0.000 1.097 250 F CA 0.154 58.109 58.000 -0.075 0.000 1.195 250 F CB 0.250 39.184 39.000 -0.110 0.000 1.056 250 F HN 0.181 nan 8.300 nan 0.000 0.562 251 A N 1.875 124.712 122.820 0.027 0.000 2.640 251 A HA -0.185 4.135 4.320 -0.000 0.000 0.300 251 A C 0.302 177.960 177.584 0.124 0.000 1.499 251 A CA 1.543 53.638 52.037 0.095 0.000 0.759 251 A CB -2.224 16.883 19.000 0.178 0.000 1.048 251 A HN 0.710 nan 8.150 nan 0.000 0.450 252 Q N -1.074 118.649 119.800 -0.128 0.000 2.666 252 Q HA 0.507 4.847 4.340 -0.000 0.000 0.276 252 Q C -0.891 175.104 176.000 -0.009 0.000 0.952 252 Q CA -0.999 54.839 55.803 0.058 0.000 0.850 252 Q CB 0.408 29.217 28.738 0.119 0.000 1.512 252 Q HN 0.293 nan 8.270 nan 0.000 0.395 253 N N 0.330 119.092 118.700 0.103 0.000 2.416 253 N HA 0.337 5.077 4.740 -0.000 0.000 0.246 253 N C -0.345 175.193 175.510 0.046 0.000 1.260 253 N CA 0.631 53.713 53.050 0.053 0.000 0.897 253 N CB 1.318 39.827 38.487 0.037 0.000 1.110 253 N HN 0.524 nan 8.380 nan 0.000 0.439 254 V N -0.759 119.136 119.914 -0.032 0.000 3.040 254 V HA 0.651 4.771 4.120 -0.000 0.000 0.312 254 V C -1.187 174.842 176.094 -0.108 0.000 1.115 254 V CA -0.844 61.504 62.300 0.080 0.000 0.998 254 V CB 2.033 34.002 31.823 0.244 0.000 1.042 254 V HN 0.694 nan 8.190 nan 0.000 0.433 255 H N 1.006 120.182 119.070 0.176 0.000 2.851 255 H HA 0.979 5.535 4.556 -0.000 0.000 0.372 255 H C -0.169 175.320 175.328 0.268 0.000 1.158 255 H CA 0.289 56.457 56.048 0.201 0.000 1.159 255 H CB 2.050 31.881 29.762 0.115 0.000 1.757 255 H HN 1.316 nan 8.280 nan 0.000 0.546 256 A N 1.963 125.075 122.820 0.486 0.000 2.589 256 A HA 0.794 5.114 4.320 -0.000 0.000 0.296 256 A C -1.128 176.754 177.584 0.496 0.000 1.062 256 A CA -0.986 51.338 52.037 0.479 0.000 0.686 256 A CB 1.850 21.186 19.000 0.560 0.000 1.282 256 A HN 0.831 nan 8.150 nan 0.000 0.404 257 R N 0.742 121.384 120.500 0.235 0.000 2.752 257 R HA 0.820 5.160 4.340 -0.000 0.000 0.271 257 R C -1.400 174.593 176.300 -0.511 0.000 1.026 257 R CA -0.837 55.248 56.100 -0.024 0.000 0.901 257 R CB 1.470 31.795 30.300 0.041 0.000 1.243 257 R HN 0.932 nan 8.270 nan 0.000 0.463 258 H N -0.385 118.265 119.070 -0.700 0.000 3.046 258 H HA 0.681 5.237 4.556 -0.000 0.000 0.363 258 H C -1.894 173.161 175.328 -0.455 0.000 1.203 258 H CA -0.041 55.535 56.048 -0.787 0.000 1.169 258 H CB 2.501 31.444 29.762 -1.365 0.000 1.851 258 H HN 0.976 nan 8.280 nan 0.000 0.546 259 A N 3.249 125.618 122.820 -0.751 0.000 2.342 259 A HA 0.623 4.943 4.320 -0.000 0.000 0.323 259 A C -1.828 175.525 177.584 -0.385 0.000 1.125 259 A CA -0.485 51.342 52.037 -0.351 0.000 0.785 259 A CB 0.652 19.505 19.000 -0.246 0.000 1.221 259 A HN 0.567 nan 8.150 nan 0.000 0.463 260 Y N 1.027 121.389 120.300 0.103 0.000 2.376 260 Y HA 0.518 5.068 4.550 -0.000 0.000 0.340 260 Y C 0.898 176.906 175.900 0.180 0.000 0.965 260 Y CA -0.323 57.874 58.100 0.161 0.000 1.078 260 Y CB 2.338 40.923 38.460 0.208 0.000 1.193 260 Y HN 0.804 nan 8.280 nan 0.000 0.452 261 S N -0.228 115.645 115.700 0.289 0.000 2.713 261 S HA 0.209 4.679 4.470 -0.000 0.000 0.283 261 S C 0.877 175.630 174.600 0.256 0.000 1.161 261 S CA -0.729 57.605 58.200 0.224 0.000 0.999 261 S CB 1.012 64.292 63.200 0.133 0.000 1.039 261 S HN 0.884 nan 8.310 nan 0.000 0.548 262 C N 1.012 120.452 119.300 0.233 0.000 2.403 262 C HA -0.104 4.356 4.460 -0.000 0.000 0.277 262 C C 2.287 177.394 174.990 0.196 0.000 1.248 262 C CA 1.015 60.177 59.018 0.239 0.000 1.762 262 C CB -1.485 26.374 27.740 0.199 0.000 2.014 262 C HN 0.874 nan 8.230 nan 0.000 0.486 263 D N 0.659 121.150 120.400 0.153 0.000 2.182 263 D HA -0.122 4.518 4.640 -0.000 0.000 0.201 263 D C 1.495 177.871 176.300 0.127 0.000 0.986 263 D CA 1.141 55.217 54.000 0.125 0.000 0.847 263 D CB -0.543 40.315 40.800 0.096 0.000 0.942 263 D HN 0.682 nan 8.370 nan 0.000 0.467 264 E N 0.121 120.410 120.200 0.148 0.000 2.403 264 E HA 0.155 4.505 4.350 -0.000 0.000 0.187 264 E C 0.216 176.843 176.600 0.044 0.000 1.073 264 E CA -0.059 56.428 56.400 0.145 0.000 0.888 264 E CB 0.380 30.245 29.700 0.275 0.000 1.035 264 E HN 0.298 nan 8.360 nan 0.000 0.471 265 I N 2.197 122.775 120.570 0.013 0.000 2.339 265 I HA 0.177 4.347 4.170 -0.000 0.000 0.290 265 I C -0.351 175.714 176.117 -0.086 0.000 0.994 265 I CA -0.870 60.334 61.300 -0.160 0.000 1.191 265 I CB 1.239 39.089 38.000 -0.249 0.000 1.343 265 I HN -0.047 nan 8.210 nan 0.000 0.458 266 I N 5.978 126.433 120.570 -0.193 0.000 2.287 266 I HA 0.126 4.296 4.170 -0.000 0.000 0.290 266 I C -0.538 175.492 176.117 -0.145 0.000 1.069 266 I CA -0.677 60.566 61.300 -0.096 0.000 1.237 266 I CB -0.039 37.870 38.000 -0.151 0.000 1.418 266 I HN 0.479 nan 8.210 nan 0.000 0.481 267 W N 5.518 126.741 121.300 -0.128 0.000 2.368 267 W HA 0.484 5.144 4.660 -0.000 0.000 0.316 267 W C 1.403 177.855 176.519 -0.113 0.000 1.375 267 W CA 0.581 57.853 57.345 -0.122 0.000 1.261 267 W CB 0.480 29.889 29.460 -0.085 0.000 1.298 267 W HN 0.858 nan 8.180 nan 0.000 0.539 268 G N 1.884 110.688 108.800 0.006 0.000 2.176 268 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.232 268 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.232 268 G C 0.570 175.396 174.900 -0.124 0.000 0.986 268 G CA -0.442 44.651 45.100 -0.011 0.000 0.643 268 G HN 0.954 nan 8.290 nan 0.000 0.522 269 G N -0.569 108.093 108.800 -0.230 0.000 2.569 269 G HA2 0.544 4.504 3.960 -0.000 0.000 0.249 269 G HA3 0.544 4.504 3.960 -0.000 0.000 0.249 269 G C -0.643 173.948 174.900 -0.515 0.000 1.216 269 G CA -0.066 44.875 45.100 -0.265 0.000 0.845 269 G HN 0.608 nan 8.290 nan 0.000 0.568 270 H N -0.648 118.288 119.070 -0.223 0.000 2.934 270 H HA 0.278 4.834 4.556 -0.000 0.000 0.340 270 H C -0.746 174.480 175.328 -0.170 0.000 1.008 270 H CA -0.591 55.360 56.048 -0.162 0.000 1.317 270 H CB 1.122 30.864 29.762 -0.032 0.000 1.670 270 H HN 0.410 nan 8.280 nan 0.000 0.516 271 F N 1.648 121.614 119.950 0.028 0.000 2.572 271 F HA 0.082 4.609 4.527 -0.000 0.000 0.370 271 F C 0.620 176.435 175.800 0.026 0.000 1.103 271 F CA -0.247 57.739 58.000 -0.023 0.000 1.286 271 F CB 0.577 39.517 39.000 -0.099 0.000 1.105 271 F HN 0.217 nan 8.300 nan 0.000 0.583 272 V N 3.541 123.587 119.914 0.220 0.000 2.470 272 V HA -0.048 4.072 4.120 -0.000 0.000 0.276 272 V C 0.152 176.330 176.094 0.140 0.000 1.040 272 V CA -0.485 61.902 62.300 0.145 0.000 1.008 272 V CB 0.751 32.639 31.823 0.107 0.000 0.990 272 V HN 0.618 nan 8.190 nan 0.000 0.477 273 D N 3.808 124.293 120.400 0.143 0.000 2.629 273 D HA -0.041 4.599 4.640 -0.000 0.000 0.228 273 D C 0.891 177.270 176.300 0.132 0.000 1.127 273 D CA 0.685 54.786 54.000 0.168 0.000 0.855 273 D CB 1.225 42.124 40.800 0.165 0.000 1.180 273 D HN 0.366 nan 8.370 nan 0.000 0.484 274 V N 0.799 120.795 119.914 0.135 0.000 3.645 274 V HA 0.325 4.445 4.120 -0.000 0.000 0.275 274 V C 0.581 176.598 176.094 -0.128 0.000 1.356 274 V CA -0.267 62.018 62.300 -0.024 0.000 1.051 274 V CB -0.710 31.047 31.823 -0.109 0.000 0.828 274 V HN 0.294 nan 8.190 nan 0.000 0.441 275 F N 2.614 122.583 119.950 0.032 0.000 2.439 275 F HA 0.560 5.087 4.527 -0.000 0.000 0.356 275 F C 0.953 176.765 175.800 0.020 0.000 1.161 275 F CA 0.054 58.066 58.000 0.021 0.000 1.151 275 F CB 0.384 39.396 39.000 0.020 0.000 1.222 275 F HN -0.085 nan 8.300 nan 0.000 0.558 276 T N 1.346 115.961 114.554 0.102 0.000 2.909 276 T HA 0.225 4.575 4.350 -0.000 0.000 0.286 276 T C 0.193 174.937 174.700 0.074 0.000 1.002 276 T CA -0.543 61.601 62.100 0.074 0.000 1.074 276 T CB 1.398 70.283 68.868 0.029 0.000 0.984 276 T HN 0.467 nan 8.240 nan 0.000 0.495 277 T N 3.574 118.164 114.554 0.060 0.000 2.753 277 T HA 0.466 4.816 4.350 -0.000 0.000 0.297 277 T C 0.154 174.873 174.700 0.031 0.000 0.981 277 T CA -0.734 61.394 62.100 0.047 0.000 0.956 277 T CB -0.345 68.549 68.868 0.043 0.000 0.936 277 T HN 0.374 nan 8.240 nan 0.000 0.463 278 L N 7.198 128.436 121.223 0.025 0.000 2.483 278 L HA 0.191 4.531 4.340 -0.000 0.000 0.276 278 L C -1.049 175.829 176.870 0.014 0.000 1.213 278 L CA -1.581 53.269 54.840 0.015 0.000 0.843 278 L CB 0.644 42.709 42.059 0.010 0.000 1.107 278 L HN 0.534 nan 8.230 nan 0.000 0.487 279 P HA -0.175 nan 4.420 nan 0.000 0.218 279 P C -0.079 177.226 177.300 0.008 0.000 1.146 279 P CA 1.286 64.392 63.100 0.009 0.000 0.820 279 P CB -0.004 31.701 31.700 0.007 0.000 0.778 280 D N -1.851 118.553 120.400 0.007 0.000 2.970 280 D HA 0.187 4.827 4.640 -0.000 0.000 0.282 280 D C 1.000 177.305 176.300 0.007 0.000 1.291 280 D CA -0.435 53.568 54.000 0.006 0.000 0.967 280 D CB -0.704 40.098 40.800 0.004 0.000 1.017 280 D HN 0.122 nan 8.370 nan 0.000 0.512 281 G N 1.616 110.421 108.800 0.009 0.000 2.219 281 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.271 281 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.271 281 G C 0.382 175.289 174.900 0.012 0.000 0.991 281 G CA 0.363 45.470 45.100 0.010 0.000 0.685 281 G HN 0.506 nan 8.290 nan 0.000 0.531 282 R N -0.386 120.122 120.500 0.013 0.000 2.598 282 R HA 0.568 4.908 4.340 -0.000 0.000 0.279 282 R C 0.477 176.792 176.300 0.025 0.000 0.984 282 R CA -0.845 55.264 56.100 0.015 0.000 0.999 282 R CB 0.936 31.242 30.300 0.009 0.000 1.114 282 R HN 0.219 nan 8.270 nan 0.000 0.493 283 R N 0.798 121.318 120.500 0.033 0.000 2.349 283 R HA 0.549 4.889 4.340 -0.000 0.000 0.299 283 R C -0.678 175.650 176.300 0.047 0.000 1.027 283 R CA -0.417 55.717 56.100 0.057 0.000 0.958 283 R CB 1.665 32.011 30.300 0.077 0.000 1.047 283 R HN 0.571 nan 8.270 nan 0.000 0.468 284 A N 2.511 125.360 122.820 0.048 0.000 2.515 284 A HA 0.588 4.908 4.320 -0.000 0.000 0.296 284 A C -1.713 175.842 177.584 -0.048 0.000 1.094 284 A CA -0.732 51.305 52.037 0.000 0.000 0.718 284 A CB 1.699 20.693 19.000 -0.011 0.000 1.307 284 A HN 0.523 nan 8.150 nan 0.000 0.408 285 L N 1.022 122.167 121.223 -0.130 0.000 2.325 285 L HA 0.701 5.041 4.340 -0.000 0.000 0.281 285 L C -1.148 175.608 176.870 -0.191 0.000 1.004 285 L CA -0.098 54.574 54.840 -0.279 0.000 0.823 285 L CB 1.554 43.387 42.059 -0.376 0.000 1.236 285 L HN 0.650 nan 8.230 nan 0.000 0.415 286 D N 4.440 124.739 120.400 -0.168 0.000 2.462 286 D HA 0.222 4.862 4.640 -0.000 0.000 0.249 286 D C 0.723 176.973 176.300 -0.084 0.000 1.117 286 D CA -0.198 53.743 54.000 -0.098 0.000 0.900 286 D CB 0.558 41.329 40.800 -0.048 0.000 1.039 286 D HN 0.659 nan 8.370 nan 0.000 0.516 287 L N 2.526 123.684 121.223 -0.108 0.000 2.633 287 L HA 0.086 4.426 4.340 -0.000 0.000 0.235 287 L C 2.213 179.073 176.870 -0.017 0.000 1.163 287 L CA 0.653 55.435 54.840 -0.097 0.000 0.859 287 L CB -0.094 41.835 42.059 -0.217 0.000 0.973 287 L HN 0.491 nan 8.230 nan 0.000 0.451 288 G N 0.099 108.897 108.800 -0.003 0.000 2.422 288 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.218 288 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.218 288 G C 1.610 176.552 174.900 0.071 0.000 1.140 288 G CA 0.226 45.347 45.100 0.035 0.000 0.775 288 G HN 0.331 nan 8.290 nan 0.000 0.545 289 K N -0.447 119.992 120.400 0.064 0.000 2.404 289 K HA 0.207 4.527 4.320 -0.000 0.000 0.194 289 K C 1.539 178.189 176.600 0.084 0.000 1.023 289 K CA -0.613 55.721 56.287 0.078 0.000 1.094 289 K CB -0.002 32.533 32.500 0.059 0.000 0.841 289 K HN 0.253 nan 8.250 nan 0.000 0.523 290 F N 1.866 121.741 119.950 -0.126 0.000 2.115 290 F HA -0.273 4.254 4.527 -0.000 0.000 0.300 290 F C 1.748 177.419 175.800 -0.215 0.000 1.092 290 F CA 1.755 59.603 58.000 -0.254 0.000 1.245 290 F CB 0.092 38.828 39.000 -0.441 0.000 0.995 290 F HN 0.232 nan 8.300 nan 0.000 0.481 291 H N 0.025 119.192 119.070 0.161 0.000 2.524 291 H HA 0.220 4.776 4.556 -0.000 0.000 0.280 291 H C -0.086 175.320 175.328 0.130 0.000 1.018 291 H CA 0.027 56.156 56.048 0.135 0.000 1.165 291 H CB -0.562 29.305 29.762 0.175 0.000 1.411 291 H HN 0.379 nan 8.280 nan 0.000 0.569 292 E N 1.396 121.711 120.200 0.191 0.000 2.227 292 E HA 0.281 4.631 4.350 -0.000 0.000 0.282 292 E C -0.136 176.540 176.600 0.127 0.000 1.015 292 E CA -0.444 56.045 56.400 0.147 0.000 0.823 292 E CB 1.819 31.586 29.700 0.113 0.000 1.081 292 E HN 0.090 nan 8.360 nan 0.000 0.396 293 I N 1.954 122.554 120.570 0.050 0.000 2.436 293 I HA 0.320 4.490 4.170 -0.000 0.000 0.289 293 I C -0.033 176.090 176.117 0.011 0.000 1.010 293 I CA -0.817 60.454 61.300 -0.048 0.000 1.098 293 I CB 1.374 39.286 38.000 -0.147 0.000 1.266 293 I HN 0.462 nan 8.210 nan 0.000 0.434 294 A N 6.674 129.517 122.820 0.038 0.000 2.320 294 A HA 0.608 4.928 4.320 -0.000 0.000 0.287 294 A C -0.186 177.463 177.584 0.107 0.000 1.181 294 A CA -0.321 51.761 52.037 0.075 0.000 0.831 294 A CB 0.648 19.690 19.000 0.070 0.000 1.102 294 A HN 0.779 nan 8.150 nan 0.000 0.513 295 Q N 0.419 120.280 119.800 0.101 0.000 2.372 295 Q HA 0.306 4.646 4.340 -0.000 0.000 0.273 295 Q C -1.192 174.854 176.000 0.078 0.000 1.078 295 Q CA -0.697 55.149 55.803 0.072 0.000 0.806 295 Q CB 2.270 30.991 28.738 -0.028 0.000 1.332 295 Q HN 0.941 nan 8.270 nan 0.000 0.435 296 H N 0.823 119.866 119.070 -0.044 0.000 2.562 296 H HA 0.258 4.814 4.556 -0.000 0.000 0.352 296 H C -1.167 173.961 175.328 -0.333 0.000 1.125 296 H CA 0.259 56.274 56.048 -0.054 0.000 1.379 296 H CB 0.614 30.376 29.762 -0.000 0.000 1.464 296 H HN 0.485 nan 8.280 nan 0.000 0.563 297 H N 2.526 121.103 119.070 -0.821 0.000 2.572 297 H HA 0.301 4.857 4.556 -0.000 0.000 0.359 297 H C -0.414 174.544 175.328 -0.616 0.000 1.134 297 H CA -0.788 54.869 56.048 -0.651 0.000 1.187 297 H CB 0.865 30.390 29.762 -0.395 0.000 1.597 297 H HN 0.641 nan 8.280 nan 0.000 0.524 298 H N 1.452 120.554 119.070 0.052 0.000 2.463 298 H HA 0.213 4.769 4.556 -0.000 0.000 0.332 298 H C 0.128 175.501 175.328 0.075 0.000 1.127 298 H CA -0.616 55.511 56.048 0.131 0.000 1.238 298 H CB 0.643 30.496 29.762 0.153 0.000 1.478 298 H HN 0.708 nan 8.280 nan 0.000 0.499 299 H N 0.000 119.173 119.070 0.172 0.000 2.539 299 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 299 H CA 0.000 56.105 56.048 0.096 0.000 1.023 299 H CB 0.000 29.806 29.762 0.073 0.000 1.292 299 H HN 0.000 nan 8.280 nan 0.000 0.496