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 1w3n_1_C DATA FIRST_RESID 2 DATA SEQUENCE PEIITPIITP FTKDNRIDKE KLKIHAENLI RKGIDKLFVN GTTGLGPSLS DATA SEQUENCE PEEKLENLKA VYDVTNKIIF QVGGLNLDDA IRLAKLSKDF DIVGIASYAP DATA SEQUENCE YYYPRMSEKH LVKYFKTLcE VSPHPVYLYN YPTATGKDID AKVAKEIGcF DATA SEQUENCE TGVKDTIENI IHTLDYKRLN PNMLVYSGSD MLIATVASTG LDGNVAAGSN DATA SEQUENCE YLPEVTVTIK KLAMERKIDE ALKLQFLHDE VIEASRIFGS LSSNYVLTKY DATA SEQUENCE FQGYDLGYPR PPIFPLDDEE ERQLIKKVEG IRAKLVELKI LKE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.328 177.300 0.047 0.000 1.155 2 P CA 0.000 63.131 63.100 0.051 0.000 0.800 2 P CB 0.000 31.721 31.700 0.036 0.000 0.726 3 E N 0.019 120.265 120.200 0.077 0.000 2.277 3 E HA 0.586 4.936 4.350 -0.000 0.000 0.266 3 E C -0.538 176.033 176.600 -0.048 0.000 0.901 3 E CA -0.984 55.422 56.400 0.011 0.000 0.782 3 E CB 1.633 31.343 29.700 0.016 0.000 1.228 3 E HN 0.233 nan 8.360 nan 0.000 0.424 4 I N 2.933 123.447 120.570 -0.093 0.000 2.336 4 I HA 0.355 4.525 4.170 -0.000 0.000 0.292 4 I C -0.142 175.862 176.117 -0.187 0.000 0.991 4 I CA -0.350 60.868 61.300 -0.137 0.000 1.227 4 I CB 0.544 38.470 38.000 -0.124 0.000 1.366 4 I HN 0.453 nan 8.210 nan 0.000 0.466 5 I N 5.247 125.662 120.570 -0.258 0.000 2.406 5 I HA 0.253 4.423 4.170 -0.000 0.000 0.290 5 I C 0.094 176.081 176.117 -0.216 0.000 0.999 5 I CA -0.427 60.703 61.300 -0.283 0.000 1.124 5 I CB 2.099 39.815 38.000 -0.474 0.000 1.289 5 I HN 0.454 nan 8.210 nan 0.000 0.441 6 T N 7.547 122.009 114.554 -0.154 0.000 2.743 6 T HA 0.277 4.627 4.350 -0.000 0.000 0.293 6 T C -2.438 172.239 174.700 -0.040 0.000 0.945 6 T CA -1.239 60.795 62.100 -0.111 0.000 1.030 6 T CB 0.910 69.706 68.868 -0.120 0.000 0.912 6 T HN 0.347 nan 8.240 nan 0.000 0.483 7 P HA 0.287 nan 4.420 nan 0.000 0.274 7 P C -0.098 177.250 177.300 0.082 0.000 1.470 7 P CA -0.433 62.745 63.100 0.130 0.000 1.001 7 P CB 0.058 31.840 31.700 0.137 0.000 1.332 8 I N 4.538 125.141 120.570 0.054 0.000 2.618 8 I HA 0.066 4.235 4.170 -0.000 0.000 0.284 8 I C 0.762 176.935 176.117 0.094 0.000 1.146 8 I CA -0.563 60.774 61.300 0.061 0.000 1.425 8 I CB 0.438 38.442 38.000 0.008 0.000 1.383 8 I HN 0.214 nan 8.210 nan 0.000 0.562 9 I N 6.587 127.228 120.570 0.118 0.000 2.752 9 I HA -0.043 4.127 4.170 -0.000 0.000 0.287 9 I C 0.353 176.486 176.117 0.027 0.000 1.188 9 I CA 0.541 61.846 61.300 0.009 0.000 1.427 9 I CB 0.317 38.188 38.000 -0.215 0.000 1.365 9 I HN 0.536 nan 8.210 nan 0.000 0.585 10 T N 7.706 122.286 114.554 0.044 0.000 2.738 10 T HA 0.286 4.636 4.350 -0.000 0.000 0.298 10 T C -2.353 172.304 174.700 -0.073 0.000 0.962 10 T CA -1.236 60.819 62.100 -0.075 0.000 0.972 10 T CB 0.701 69.486 68.868 -0.138 0.000 0.928 10 T HN 0.375 nan 8.240 nan 0.000 0.474 11 P HA 0.373 nan 4.420 nan 0.000 0.281 11 P C -0.969 176.251 177.300 -0.134 0.000 1.252 11 P CA -0.518 62.656 63.100 0.125 0.000 0.778 11 P CB 0.484 32.242 31.700 0.097 0.000 0.895 12 F N 0.938 121.045 119.950 0.261 0.000 2.425 12 F HA 0.339 4.866 4.527 -0.000 0.000 0.331 12 F C 1.745 177.675 175.800 0.217 0.000 1.085 12 F CA -0.102 58.007 58.000 0.183 0.000 1.028 12 F CB 1.046 40.123 39.000 0.128 0.000 1.177 12 F HN 0.242 nan 8.300 nan 0.000 0.487 13 T N -1.425 113.310 114.554 0.302 0.000 2.698 13 T HA 0.197 4.547 4.350 -0.000 0.000 0.295 13 T C 1.064 175.836 174.700 0.120 0.000 1.007 13 T CA -0.667 61.571 62.100 0.230 0.000 0.980 13 T CB 0.643 69.590 68.868 0.132 0.000 1.036 13 T HN 0.624 nan 8.240 nan 0.000 0.526 14 K N 0.571 120.968 120.400 -0.005 0.000 2.209 14 K HA -0.079 4.241 4.320 -0.000 0.000 0.204 14 K C 1.057 177.534 176.600 -0.204 0.000 1.048 14 K CA 1.410 57.502 56.287 -0.324 0.000 0.940 14 K CB -0.157 32.241 32.500 -0.170 0.000 0.729 14 K HN 0.745 nan 8.250 nan 0.000 0.451 15 D N -0.298 120.063 120.400 -0.065 0.000 2.587 15 D HA 0.000 4.640 4.640 -0.000 0.000 0.233 15 D C -0.371 175.930 176.300 0.000 0.000 1.213 15 D CA -0.306 53.669 54.000 -0.042 0.000 0.827 15 D CB -0.303 40.488 40.800 -0.014 0.000 1.006 15 D HN -0.029 nan 8.370 nan 0.000 0.490 16 N N 0.653 119.366 118.700 0.022 0.000 2.780 16 N HA -0.182 4.558 4.740 -0.000 0.000 0.248 16 N C -1.108 174.526 175.510 0.206 0.000 1.102 16 N CA 0.439 53.529 53.050 0.067 0.000 0.697 16 N CB -0.544 37.911 38.487 -0.055 0.000 1.028 16 N HN 0.269 nan 8.380 nan 0.000 0.554 17 R N 0.132 120.782 120.500 0.250 0.000 2.832 17 R HA 0.489 4.829 4.340 -0.000 0.000 0.271 17 R C 0.488 176.910 176.300 0.204 0.000 0.996 17 R CA -0.988 55.252 56.100 0.233 0.000 0.977 17 R CB 0.650 31.021 30.300 0.118 0.000 1.168 17 R HN 0.225 nan 8.270 nan 0.000 0.482 18 I N 1.833 122.441 120.570 0.063 0.000 2.668 18 I HA -0.117 4.053 4.170 -0.000 0.000 0.285 18 I C 0.708 176.791 176.117 -0.057 0.000 1.168 18 I CA 0.476 61.685 61.300 -0.152 0.000 1.424 18 I CB 0.159 38.077 38.000 -0.136 0.000 1.377 18 I HN 0.221 nan 8.210 nan 0.000 0.560 19 D N 7.794 128.156 120.400 -0.064 0.000 2.453 19 D HA 0.048 4.688 4.640 -0.000 0.000 0.223 19 D C 1.057 177.351 176.300 -0.011 0.000 1.183 19 D CA -0.040 53.963 54.000 0.006 0.000 0.933 19 D CB 0.667 41.498 40.800 0.052 0.000 1.038 19 D HN 0.438 nan 8.370 nan 0.000 0.513 20 K N 1.761 122.157 120.400 -0.007 0.000 2.113 20 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 20 K C 1.471 178.069 176.600 -0.002 0.000 1.047 20 K CA 0.986 57.269 56.287 -0.007 0.000 0.928 20 K CB 0.368 32.869 32.500 0.002 0.000 0.716 20 K HN 0.366 nan 8.250 nan 0.000 0.446 21 E N 0.990 121.192 120.200 0.005 0.000 2.072 21 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 21 E C 1.835 178.431 176.600 -0.006 0.000 0.985 21 E CA 1.160 57.559 56.400 -0.001 0.000 0.801 21 E CB -0.029 29.675 29.700 0.006 0.000 0.750 21 E HN 0.299 nan 8.360 nan 0.000 0.452 22 K N 0.715 121.122 120.400 0.013 0.000 2.148 22 K HA -0.027 4.293 4.320 -0.000 0.000 0.204 22 K C 2.292 178.908 176.600 0.026 0.000 1.050 22 K CA 0.454 56.755 56.287 0.022 0.000 0.942 22 K CB -0.093 32.444 32.500 0.062 0.000 0.724 22 K HN 0.087 nan 8.250 nan 0.000 0.446 23 L N 1.545 122.783 121.223 0.025 0.000 2.005 23 L HA -0.226 4.114 4.340 -0.000 0.000 0.207 23 L C 1.988 178.873 176.870 0.025 0.000 1.072 23 L CA 1.693 56.559 54.840 0.044 0.000 0.744 23 L CB -0.188 41.873 42.059 0.003 0.000 0.895 23 L HN 0.149 nan 8.230 nan 0.000 0.433 24 K N -0.212 120.182 120.400 -0.011 0.000 2.074 24 K HA -0.221 4.099 4.320 -0.000 0.000 0.209 24 K C 1.963 178.520 176.600 -0.071 0.000 1.048 24 K CA 1.378 57.643 56.287 -0.036 0.000 0.926 24 K CB -0.142 32.337 32.500 -0.035 0.000 0.713 24 K HN 0.251 nan 8.250 nan 0.000 0.444 25 I N 0.791 121.301 120.570 -0.101 0.000 2.286 25 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 25 I C 2.392 178.321 176.117 -0.314 0.000 1.115 25 I CA 1.637 62.804 61.300 -0.222 0.000 1.392 25 I CB -1.012 36.827 38.000 -0.269 0.000 1.065 25 I HN 0.264 nan 8.210 nan 0.000 0.418 26 H N 1.474 120.369 119.070 -0.292 0.000 2.333 26 H HA 0.020 4.576 4.556 -0.000 0.000 0.302 26 H C 2.155 177.443 175.328 -0.066 0.000 1.075 26 H CA 1.840 57.801 56.048 -0.144 0.000 1.348 26 H CB -0.041 29.766 29.762 0.075 0.000 1.393 26 H HN 0.213 nan 8.280 nan 0.000 0.509 27 A N 0.644 123.403 122.820 -0.103 0.000 1.978 27 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 27 A C 2.268 179.773 177.584 -0.132 0.000 1.170 27 A CA 1.864 53.809 52.037 -0.154 0.000 0.636 27 A CB -0.422 18.521 19.000 -0.094 0.000 0.810 27 A HN 0.672 nan 8.150 nan 0.000 0.448 28 E N -0.706 119.425 120.200 -0.116 0.000 2.046 28 E HA -0.183 4.167 4.350 -0.000 0.000 0.190 28 E C 2.020 178.568 176.600 -0.087 0.000 0.982 28 E CA 1.136 57.477 56.400 -0.098 0.000 0.800 28 E CB -0.211 29.429 29.700 -0.101 0.000 0.756 28 E HN 0.734 nan 8.360 nan 0.000 0.449 29 N N 0.912 119.558 118.700 -0.090 0.000 2.120 29 N HA -0.146 4.593 4.740 -0.000 0.000 0.188 29 N C 1.762 177.263 175.510 -0.016 0.000 1.024 29 N CA 0.944 53.984 53.050 -0.017 0.000 0.852 29 N CB -0.095 38.444 38.487 0.086 0.000 1.003 29 N HN 0.044 nan 8.380 nan 0.000 0.424 30 L N 0.158 121.333 121.223 -0.079 0.000 1.989 30 L HA -0.180 4.160 4.340 -0.000 0.000 0.211 30 L C 2.181 178.997 176.870 -0.091 0.000 1.071 30 L CA 0.878 55.650 54.840 -0.114 0.000 0.749 30 L CB -0.555 41.371 42.059 -0.221 0.000 0.890 30 L HN 0.284 nan 8.230 nan 0.000 0.431 31 I N -0.198 120.316 120.570 -0.093 0.000 2.264 31 I HA -0.299 3.870 4.170 -0.000 0.000 0.248 31 I C 2.711 178.793 176.117 -0.059 0.000 1.111 31 I CA 1.475 62.729 61.300 -0.077 0.000 1.382 31 I CB -1.021 36.932 38.000 -0.077 0.000 1.060 31 I HN 0.378 nan 8.210 nan 0.000 0.418 32 R N 1.489 121.959 120.500 -0.050 0.000 2.096 32 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 32 R C 1.814 178.096 176.300 -0.030 0.000 1.127 32 R CA 1.167 57.246 56.100 -0.036 0.000 0.968 32 R CB 0.069 30.354 30.300 -0.026 0.000 0.861 32 R HN 0.260 nan 8.270 nan 0.000 0.440 33 K N -0.800 119.582 120.400 -0.030 0.000 2.505 33 K HA 0.084 4.404 4.320 -0.000 0.000 0.192 33 K C 0.526 177.099 176.600 -0.045 0.000 1.025 33 K CA 0.691 56.961 56.287 -0.029 0.000 1.086 33 K CB 0.827 33.316 32.500 -0.018 0.000 0.840 33 K HN 0.513 nan 8.250 nan 0.000 0.514 34 G N 1.538 110.308 108.800 -0.050 0.000 2.159 34 G HA2 -0.178 3.781 3.960 -0.000 0.000 0.227 34 G HA3 -0.178 3.781 3.960 -0.000 0.000 0.227 34 G C 0.125 174.985 174.900 -0.067 0.000 0.986 34 G CA -0.578 44.489 45.100 -0.054 0.000 0.651 34 G HN 0.139 nan 8.290 nan 0.000 0.523 35 I N 1.946 122.468 120.570 -0.079 0.000 2.618 35 I HA 0.109 4.279 4.170 -0.000 0.000 0.284 35 I C 1.273 177.336 176.117 -0.089 0.000 1.146 35 I CA 0.068 61.311 61.300 -0.095 0.000 1.425 35 I CB 0.505 38.438 38.000 -0.112 0.000 1.383 35 I HN 0.102 nan 8.210 nan 0.000 0.562 36 D N 5.653 125.996 120.400 -0.094 0.000 2.103 36 D HA -0.037 4.603 4.640 -0.000 0.000 0.199 36 D C 0.450 176.696 176.300 -0.089 0.000 0.978 36 D CA 1.471 55.422 54.000 -0.082 0.000 0.829 36 D CB 0.524 41.278 40.800 -0.076 0.000 0.981 36 D HN 0.552 nan 8.370 nan 0.000 0.464 37 K N -0.571 119.757 120.400 -0.120 0.000 2.579 37 K HA 0.528 4.848 4.320 -0.000 0.000 0.284 37 K C -1.179 175.350 176.600 -0.118 0.000 0.990 37 K CA -0.617 55.600 56.287 -0.116 0.000 0.880 37 K CB 2.299 34.713 32.500 -0.143 0.000 1.488 37 K HN -0.167 nan 8.250 nan 0.000 0.425 38 L N 1.769 122.940 121.223 -0.088 0.000 2.362 38 L HA 0.510 4.850 4.340 -0.000 0.000 0.275 38 L C -1.127 175.737 176.870 -0.010 0.000 0.998 38 L CA -0.846 53.956 54.840 -0.063 0.000 0.820 38 L CB 1.176 43.192 42.059 -0.071 0.000 1.270 38 L HN 0.504 nan 8.230 nan 0.000 0.415 39 F N 4.228 124.074 119.950 -0.173 0.000 2.385 39 F HA 0.569 5.096 4.527 -0.000 0.000 0.360 39 F C -0.488 175.252 175.800 -0.100 0.000 1.122 39 F CA -0.569 57.324 58.000 -0.179 0.000 1.090 39 F CB 1.134 39.979 39.000 -0.258 0.000 1.150 39 F HN 0.039 nan 8.300 nan 0.000 0.472 40 V N 6.587 126.277 119.914 -0.375 0.000 2.483 40 V HA 0.299 4.419 4.120 -0.000 0.000 0.295 40 V C -0.302 175.607 176.094 -0.309 0.000 1.035 40 V CA -0.998 61.167 62.300 -0.225 0.000 0.896 40 V CB 1.487 33.261 31.823 -0.082 0.000 0.986 40 V HN 0.854 nan 8.190 nan 0.000 0.447 41 N N 2.098 120.713 118.700 -0.141 0.000 2.780 41 N HA -0.133 4.606 4.740 -0.000 0.000 0.248 41 N C 0.363 175.823 175.510 -0.083 0.000 1.102 41 N CA 1.053 54.062 53.050 -0.068 0.000 0.697 41 N CB -1.076 37.369 38.487 -0.070 0.000 1.028 41 N HN 0.966 nan 8.380 nan 0.000 0.554 42 G N -0.527 108.234 108.800 -0.064 0.000 2.510 42 G HA2 0.341 4.301 3.960 -0.000 0.000 0.280 42 G HA3 0.341 4.301 3.960 -0.000 0.000 0.280 42 G C 1.073 176.223 174.900 0.416 0.000 1.386 42 G CA 0.501 45.733 45.100 0.221 0.000 1.047 42 G HN 0.098 nan 8.290 nan 0.000 0.527 43 T N 0.005 114.913 114.554 0.590 0.000 2.708 43 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 43 T C 2.681 177.572 174.700 0.318 0.000 1.037 43 T CA 2.037 64.418 62.100 0.470 0.000 1.146 43 T CB -0.486 68.731 68.868 0.581 0.000 0.865 43 T HN 0.430 nan 8.240 nan 0.000 0.435 44 T N 1.159 115.879 114.554 0.278 0.000 2.759 44 T HA -0.054 4.296 4.350 -0.000 0.000 0.269 44 T C 2.047 176.867 174.700 0.200 0.000 1.042 44 T CA 1.260 63.487 62.100 0.211 0.000 1.140 44 T CB -0.629 68.334 68.868 0.158 0.000 0.864 44 T HN 0.516 nan 8.240 nan 0.000 0.455 45 G N 0.847 109.764 108.800 0.195 0.000 2.848 45 G HA2 0.199 4.159 3.960 -0.000 0.000 0.208 45 G HA3 0.199 4.159 3.960 -0.000 0.000 0.208 45 G C 0.577 175.628 174.900 0.252 0.000 1.152 45 G CA -0.231 44.978 45.100 0.182 0.000 0.789 45 G HN 0.599 nan 8.290 nan 0.000 0.531 46 L N -0.829 120.554 121.223 0.267 0.000 3.737 46 L HA -0.249 4.091 4.340 -0.000 0.000 0.418 46 L C 2.196 179.204 176.870 0.230 0.000 1.216 46 L CA -0.113 54.875 54.840 0.247 0.000 0.915 46 L CB -1.954 40.276 42.059 0.286 0.000 1.834 46 L HN 0.297 nan 8.230 nan 0.000 0.943 47 G N 0.744 109.693 108.800 0.248 0.000 2.513 47 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.219 47 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.219 47 G C -0.497 174.553 174.900 0.250 0.000 1.160 47 G CA 1.488 46.742 45.100 0.255 0.000 0.767 47 G HN 0.458 nan 8.290 nan 0.000 0.571 48 P HA 0.042 nan 4.420 nan 0.000 0.225 48 P C 1.708 179.032 177.300 0.040 0.000 1.148 48 P CA 1.128 64.253 63.100 0.042 0.000 0.779 48 P CB 0.123 31.597 31.700 -0.376 0.000 0.780 49 S N -1.143 114.591 115.700 0.056 0.000 2.593 49 S HA 0.116 4.586 4.470 -0.000 0.000 0.217 49 S C 0.706 175.359 174.600 0.089 0.000 0.966 49 S CA 0.195 58.414 58.200 0.032 0.000 0.914 49 S CB -0.416 62.776 63.200 -0.014 0.000 0.776 49 S HN 0.116 nan 8.310 nan 0.000 0.523 50 L N 2.709 124.019 121.223 0.146 0.000 2.289 50 L HA 0.366 4.706 4.340 -0.000 0.000 0.285 50 L C 0.753 177.700 176.870 0.128 0.000 1.049 50 L CA -0.688 54.251 54.840 0.165 0.000 0.804 50 L CB 1.172 43.342 42.059 0.184 0.000 1.195 50 L HN 0.151 nan 8.230 nan 0.000 0.428 51 S N 2.710 118.476 115.700 0.109 0.000 2.580 51 S HA 0.151 4.621 4.470 -0.000 0.000 0.266 51 S C -1.842 172.814 174.600 0.092 0.000 1.354 51 S CA -0.903 57.351 58.200 0.090 0.000 1.008 51 S CB 0.571 63.816 63.200 0.075 0.000 0.898 51 S HN 0.439 nan 8.310 nan 0.000 0.555 52 P HA -0.071 nan 4.420 nan 0.000 0.216 52 P C 1.097 178.448 177.300 0.084 0.000 1.150 52 P CA 1.257 64.402 63.100 0.075 0.000 0.837 52 P CB -0.052 31.685 31.700 0.061 0.000 0.786 53 E N 0.128 120.373 120.200 0.075 0.000 2.058 53 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 53 E C 1.932 178.578 176.600 0.076 0.000 0.997 53 E CA 1.370 57.813 56.400 0.071 0.000 0.801 53 E CB -0.964 28.772 29.700 0.061 0.000 0.746 53 E HN 0.439 nan 8.360 nan 0.000 0.450 54 E N 0.522 120.774 120.200 0.086 0.000 2.106 54 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 54 E C 1.929 178.584 176.600 0.091 0.000 0.984 54 E CA 0.840 57.294 56.400 0.091 0.000 0.806 54 E CB -0.038 29.737 29.700 0.126 0.000 0.750 54 E HN 0.161 nan 8.360 nan 0.000 0.458 55 K N 0.454 120.922 120.400 0.113 0.000 2.057 55 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 55 K C 2.190 178.922 176.600 0.219 0.000 1.049 55 K CA 0.729 57.103 56.287 0.146 0.000 0.931 55 K CB -0.171 32.391 32.500 0.104 0.000 0.714 55 K HN 0.039 nan 8.250 nan 0.000 0.440 56 L N 2.064 123.390 121.223 0.172 0.000 2.017 56 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 56 L C 2.337 179.174 176.870 -0.055 0.000 1.073 56 L CA 1.853 56.722 54.840 0.048 0.000 0.745 56 L CB -0.590 41.502 42.059 0.054 0.000 0.894 56 L HN 0.223 nan 8.230 nan 0.000 0.432 57 E N -0.917 119.287 120.200 0.006 0.000 2.097 57 E HA -0.305 4.045 4.350 -0.000 0.000 0.196 57 E C 1.921 178.504 176.600 -0.027 0.000 1.000 57 E CA 1.659 58.058 56.400 -0.001 0.000 0.804 57 E CB -0.154 29.560 29.700 0.022 0.000 0.740 57 E HN 0.521 nan 8.360 nan 0.000 0.454 58 N N 0.379 119.067 118.700 -0.019 0.000 2.120 58 N HA -0.154 4.585 4.740 -0.000 0.000 0.188 58 N C 1.813 177.272 175.510 -0.085 0.000 1.024 58 N CA 1.057 54.087 53.050 -0.034 0.000 0.852 58 N CB -0.423 38.062 38.487 -0.003 0.000 1.003 58 N HN 0.238 nan 8.380 nan 0.000 0.424 59 L N 1.689 122.801 121.223 -0.185 0.000 1.989 59 L HA -0.133 4.207 4.340 -0.000 0.000 0.211 59 L C 1.841 178.545 176.870 -0.276 0.000 1.071 59 L CA 1.833 56.417 54.840 -0.427 0.000 0.749 59 L CB -0.596 40.807 42.059 -1.095 0.000 0.890 59 L HN 0.018 nan 8.230 nan 0.000 0.431 60 K N -0.389 119.893 120.400 -0.195 0.000 2.044 60 K HA -0.188 4.132 4.320 -0.000 0.000 0.210 60 K C 2.085 178.743 176.600 0.095 0.000 1.049 60 K CA 1.608 57.925 56.287 0.050 0.000 0.927 60 K CB -0.520 32.024 32.500 0.073 0.000 0.713 60 K HN 0.538 nan 8.250 nan 0.000 0.443 61 A N 1.010 123.846 122.820 0.027 0.000 1.877 61 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 61 A C 2.401 180.001 177.584 0.028 0.000 1.186 61 A CA 1.604 53.656 52.037 0.025 0.000 0.620 61 A CB -0.701 18.298 19.000 -0.001 0.000 0.822 61 A HN 0.092 nan 8.150 nan 0.000 0.443 62 V N -1.667 118.255 119.914 0.013 0.000 2.427 62 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 62 V C 2.346 178.473 176.094 0.055 0.000 1.051 62 V CA 1.905 64.209 62.300 0.008 0.000 1.048 62 V CB -1.018 30.792 31.823 -0.021 0.000 0.666 62 V HN 0.683 nan 8.190 nan 0.000 0.456 63 Y N 1.368 121.639 120.300 -0.048 0.000 2.403 63 Y HA -0.218 4.332 4.550 -0.000 0.000 0.291 63 Y C 2.140 178.043 175.900 0.005 0.000 1.143 63 Y CA 1.402 59.501 58.100 -0.001 0.000 1.257 63 Y CB -0.338 38.176 38.460 0.091 0.000 0.984 63 Y HN 0.338 nan 8.280 nan 0.000 0.550 64 D N -1.034 119.390 120.400 0.040 0.000 2.182 64 D HA -0.160 4.480 4.640 -0.000 0.000 0.201 64 D C 2.173 178.411 176.300 -0.103 0.000 0.986 64 D CA 1.420 55.394 54.000 -0.043 0.000 0.847 64 D CB -0.018 40.778 40.800 -0.006 0.000 0.942 64 D HN 0.293 nan 8.370 nan 0.000 0.467 65 V N -1.328 118.532 119.914 -0.089 0.000 2.575 65 V HA 0.101 4.221 4.120 -0.000 0.000 0.242 65 V C 1.088 177.108 176.094 -0.123 0.000 1.045 65 V CA 0.913 63.156 62.300 -0.095 0.000 1.065 65 V CB 0.679 32.458 31.823 -0.074 0.000 0.717 65 V HN 0.153 nan 8.190 nan 0.000 0.467 66 T N -0.281 114.190 114.554 -0.138 0.000 2.840 66 T HA 0.221 4.571 4.350 -0.000 0.000 0.317 66 T C -0.320 174.302 174.700 -0.130 0.000 1.401 66 T CA -0.148 61.873 62.100 -0.132 0.000 1.028 66 T CB 1.600 70.418 68.868 -0.083 0.000 1.317 66 T HN 0.288 nan 8.240 nan 0.000 0.495 67 N N 1.215 119.855 118.700 -0.099 0.000 2.236 67 N HA 0.067 4.807 4.740 -0.000 0.000 0.196 67 N C -0.136 175.401 175.510 0.045 0.000 1.114 67 N CA -0.338 52.728 53.050 0.027 0.000 0.859 67 N CB 0.224 38.724 38.487 0.021 0.000 0.982 67 N HN 0.245 nan 8.380 nan 0.000 0.493 68 K N 1.611 122.008 120.400 -0.005 0.000 2.480 68 K HA 0.325 4.645 4.320 -0.000 0.000 0.241 68 K C -0.399 176.182 176.600 -0.033 0.000 1.261 68 K CA -0.095 56.180 56.287 -0.020 0.000 1.193 68 K CB -0.348 32.128 32.500 -0.040 0.000 1.598 68 K HN 0.357 nan 8.250 nan 0.000 0.278 69 I N 2.130 122.687 120.570 -0.022 0.000 2.498 69 I HA 0.364 4.534 4.170 -0.000 0.000 0.290 69 I C -0.126 175.954 176.117 -0.060 0.000 1.032 69 I CA -0.940 60.336 61.300 -0.040 0.000 1.073 69 I CB 1.848 39.833 38.000 -0.025 0.000 1.251 69 I HN 0.066 nan 8.210 nan 0.000 0.426 70 I N 5.880 126.409 120.570 -0.068 0.000 2.321 70 I HA 0.206 4.376 4.170 -0.000 0.000 0.291 70 I C -0.700 175.371 176.117 -0.077 0.000 0.998 70 I CA -0.489 60.773 61.300 -0.063 0.000 1.227 70 I CB 1.172 39.124 38.000 -0.080 0.000 1.368 70 I HN 0.382 nan 8.210 nan 0.000 0.466 71 F N 7.161 126.985 119.950 -0.210 0.000 2.335 71 F HA 0.277 4.804 4.527 -0.000 0.000 0.365 71 F C 0.257 175.906 175.800 -0.252 0.000 1.122 71 F CA -0.629 57.220 58.000 -0.251 0.000 1.151 71 F CB 0.439 39.309 39.000 -0.217 0.000 1.282 71 F HN 0.413 nan 8.300 nan 0.000 0.513 72 Q N 5.110 124.624 119.800 -0.477 0.000 2.296 72 Q HA 0.279 4.619 4.340 -0.000 0.000 0.262 72 Q C 0.244 175.863 176.000 -0.635 0.000 0.981 72 Q CA 0.156 55.626 55.803 -0.555 0.000 0.905 72 Q CB 1.511 29.848 28.738 -0.669 0.000 1.186 72 Q HN 0.742 nan 8.270 nan 0.000 0.399 73 V N 1.463 121.054 119.914 -0.538 0.000 3.398 73 V HA 0.475 4.595 4.120 -0.000 0.000 0.298 73 V C 0.741 176.730 176.094 -0.174 0.000 1.496 73 V CA 0.255 62.257 62.300 -0.496 0.000 1.044 73 V CB 0.322 31.813 31.823 -0.554 0.000 0.880 73 V HN 0.562 nan 8.190 nan 0.000 0.443 74 G N 0.024 108.754 108.800 -0.117 0.000 2.636 74 G HA2 0.579 4.539 3.960 -0.000 0.000 0.246 74 G HA3 0.579 4.539 3.960 -0.000 0.000 0.246 74 G C 0.175 175.292 174.900 0.362 0.000 1.216 74 G CA 0.513 45.714 45.100 0.168 0.000 0.854 74 G HN 1.335 nan 8.290 nan 0.000 0.572 75 G N -1.306 107.691 108.800 0.328 0.000 2.321 75 G HA2 0.318 4.277 3.960 -0.000 0.000 0.296 75 G HA3 0.318 4.277 3.960 -0.000 0.000 0.296 75 G C -0.051 174.818 174.900 -0.053 0.000 1.287 75 G CA -0.783 44.420 45.100 0.172 0.000 0.846 75 G HN 0.666 nan 8.290 nan 0.000 0.508 76 L N 0.510 121.661 121.223 -0.120 0.000 2.667 76 L HA 0.331 4.671 4.340 -0.000 0.000 0.232 76 L C 0.400 177.260 176.870 -0.018 0.000 1.138 76 L CA -0.012 54.748 54.840 -0.133 0.000 0.921 76 L CB 0.213 42.173 42.059 -0.165 0.000 1.180 76 L HN 0.354 nan 8.230 nan 0.000 0.487 77 N N 0.766 119.478 118.700 0.020 0.000 2.524 77 N HA 0.093 4.833 4.740 -0.000 0.000 0.261 77 N C 0.434 175.976 175.510 0.053 0.000 0.998 77 N CA -0.329 52.739 53.050 0.030 0.000 0.915 77 N CB 1.797 40.300 38.487 0.026 0.000 1.187 77 N HN -0.065 nan 8.380 nan 0.000 0.507 78 L N 3.459 124.716 121.223 0.057 0.000 2.093 78 L HA 0.014 4.354 4.340 -0.000 0.000 0.208 78 L C 1.187 178.064 176.870 0.011 0.000 1.085 78 L CA 1.845 56.724 54.840 0.065 0.000 0.755 78 L CB -0.378 41.716 42.059 0.058 0.000 0.904 78 L HN 0.489 nan 8.230 nan 0.000 0.435 79 D N -0.129 120.276 120.400 0.008 0.000 2.123 79 D HA -0.185 4.455 4.640 -0.000 0.000 0.196 79 D C 1.761 178.066 176.300 0.009 0.000 0.992 79 D CA 1.469 55.471 54.000 0.002 0.000 0.833 79 D CB -0.135 40.668 40.800 0.004 0.000 0.954 79 D HN 0.394 nan 8.370 nan 0.000 0.455 80 D N 0.361 120.772 120.400 0.019 0.000 2.117 80 D HA -0.081 4.559 4.640 -0.000 0.000 0.197 80 D C 2.041 178.348 176.300 0.012 0.000 0.987 80 D CA 1.280 55.294 54.000 0.024 0.000 0.829 80 D CB -0.360 40.461 40.800 0.036 0.000 0.961 80 D HN 0.136 nan 8.370 nan 0.000 0.460 81 A N 0.801 123.626 122.820 0.009 0.000 1.908 81 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 81 A C 2.396 179.950 177.584 -0.050 0.000 1.181 81 A CA 0.976 52.997 52.037 -0.027 0.000 0.627 81 A CB -0.771 18.222 19.000 -0.012 0.000 0.818 81 A HN 0.200 nan 8.150 nan 0.000 0.445 82 I N -1.056 119.489 120.570 -0.043 0.000 2.226 82 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 82 I C 2.747 178.863 176.117 -0.001 0.000 1.100 82 I CA 1.790 63.069 61.300 -0.035 0.000 1.374 82 I CB -0.297 37.682 38.000 -0.035 0.000 1.057 82 I HN 0.408 nan 8.210 nan 0.000 0.413 83 R N 1.332 121.839 120.500 0.011 0.000 2.081 83 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 83 R C 2.333 178.671 176.300 0.062 0.000 1.131 83 R CA 1.433 57.554 56.100 0.035 0.000 0.960 83 R CB -0.223 30.099 30.300 0.036 0.000 0.856 83 R HN 0.306 nan 8.270 nan 0.000 0.436 84 L N 0.437 121.692 121.223 0.053 0.000 2.046 84 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 84 L C 2.790 179.749 176.870 0.148 0.000 1.077 84 L CA 1.243 56.145 54.840 0.104 0.000 0.747 84 L CB -0.702 41.341 42.059 -0.027 0.000 0.896 84 L HN 0.327 nan 8.230 nan 0.000 0.432 85 A N 0.596 123.447 122.820 0.051 0.000 1.859 85 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 85 A C 2.349 180.015 177.584 0.136 0.000 1.198 85 A CA 2.063 54.153 52.037 0.087 0.000 0.629 85 A CB -0.507 18.508 19.000 0.026 0.000 0.830 85 A HN 0.323 nan 8.150 nan 0.000 0.446 86 K N -0.498 119.955 120.400 0.088 0.000 2.044 86 K HA -0.148 4.172 4.320 -0.000 0.000 0.210 86 K C 1.849 178.522 176.600 0.122 0.000 1.049 86 K CA 1.702 58.037 56.287 0.081 0.000 0.927 86 K CB -0.525 32.005 32.500 0.051 0.000 0.713 86 K HN 0.490 nan 8.250 nan 0.000 0.443 87 L N 1.370 122.682 121.223 0.149 0.000 2.265 87 L HA -0.158 4.181 4.340 -0.000 0.000 0.215 87 L C 2.465 179.499 176.870 0.273 0.000 1.117 87 L CA 1.087 56.040 54.840 0.188 0.000 0.782 87 L CB -0.597 41.564 42.059 0.169 0.000 0.914 87 L HN 0.284 nan 8.230 nan 0.000 0.441 88 S N 0.303 116.161 115.700 0.262 0.000 2.507 88 S HA -0.180 4.290 4.470 -0.000 0.000 0.235 88 S C 1.815 176.693 174.600 0.463 0.000 0.988 88 S CA 0.820 59.197 58.200 0.295 0.000 0.944 88 S CB -0.364 63.068 63.200 0.386 0.000 0.762 88 S HN 0.583 nan 8.310 nan 0.000 0.526 89 K N 1.660 122.217 120.400 0.262 0.000 2.218 89 K HA -0.139 4.180 4.320 -0.000 0.000 0.205 89 K C 0.752 177.430 176.600 0.130 0.000 1.046 89 K CA 1.752 58.105 56.287 0.111 0.000 0.933 89 K CB -0.472 32.039 32.500 0.020 0.000 0.728 89 K HN 0.374 nan 8.250 nan 0.000 0.454 90 D N -0.035 120.427 120.400 0.102 0.000 2.328 90 D HA 0.064 4.704 4.640 -0.000 0.000 0.221 90 D C -0.554 175.501 176.300 -0.407 0.000 1.072 90 D CA 0.274 54.168 54.000 -0.176 0.000 0.850 90 D CB 0.063 40.651 40.800 -0.353 0.000 0.922 90 D HN 0.131 nan 8.370 nan 0.000 0.516 91 F N 0.953 120.830 119.950 -0.121 0.000 2.458 91 F HA 0.204 4.731 4.527 -0.000 0.000 0.336 91 F C 0.944 176.703 175.800 -0.068 0.000 1.114 91 F CA -1.142 56.612 58.000 -0.411 0.000 0.987 91 F CB 1.512 40.041 39.000 -0.787 0.000 1.130 91 F HN -0.328 nan 8.300 nan 0.000 0.458 92 D N 5.114 125.672 120.400 0.264 0.000 2.713 92 D HA 0.183 4.823 4.640 -0.000 0.000 0.229 92 D C -0.128 176.293 176.300 0.201 0.000 1.136 92 D CA 0.230 54.393 54.000 0.272 0.000 1.010 92 D CB -0.048 40.910 40.800 0.262 0.000 1.084 92 D HN 0.475 nan 8.370 nan 0.000 0.495 93 I N -2.715 117.828 120.570 -0.045 0.000 3.076 93 I HA 0.313 4.483 4.170 -0.000 0.000 0.313 93 I C 1.431 177.469 176.117 -0.132 0.000 1.053 93 I CA -1.023 60.221 61.300 -0.093 0.000 1.048 93 I CB 1.228 39.109 38.000 -0.198 0.000 1.264 93 I HN -0.281 nan 8.210 nan 0.000 0.498 94 V N 1.658 121.547 119.914 -0.040 0.000 2.307 94 V HA 0.152 4.272 4.120 -0.000 0.000 0.245 94 V C 1.130 177.305 176.094 0.135 0.000 1.045 94 V CA 1.835 64.165 62.300 0.049 0.000 1.024 94 V CB -0.911 30.923 31.823 0.018 0.000 0.651 94 V HN 1.057 nan 8.190 nan 0.000 0.449 95 G N -1.149 107.702 108.800 0.085 0.000 2.506 95 G HA2 0.566 4.526 3.960 -0.000 0.000 0.292 95 G HA3 0.566 4.526 3.960 -0.000 0.000 0.292 95 G C -1.387 173.643 174.900 0.216 0.000 1.425 95 G CA -0.272 44.997 45.100 0.282 0.000 0.788 95 G HN 0.328 nan 8.290 nan 0.000 0.490 96 I N -2.026 118.732 120.570 0.313 0.000 3.076 96 I HA 0.984 5.153 4.170 -0.000 0.000 0.313 96 I C 0.091 176.379 176.117 0.285 0.000 1.053 96 I CA -1.199 60.237 61.300 0.228 0.000 1.048 96 I CB 2.197 40.306 38.000 0.181 0.000 1.264 96 I HN 1.067 nan 8.210 nan 0.000 0.498 97 A N 1.794 124.706 122.820 0.153 0.000 2.594 97 A HA 0.809 5.129 4.320 -0.000 0.000 0.291 97 A C -0.980 176.695 177.584 0.152 0.000 1.105 97 A CA -0.486 51.708 52.037 0.262 0.000 0.694 97 A CB 1.653 20.858 19.000 0.341 0.000 1.291 97 A HN 0.864 nan 8.150 nan 0.000 0.410 98 S N -0.424 115.466 115.700 0.317 0.000 2.543 98 S HA 0.610 5.080 4.470 -0.000 0.000 0.273 98 S C -1.004 173.889 174.600 0.489 0.000 1.152 98 S CA -0.636 57.707 58.200 0.239 0.000 0.910 98 S CB 0.419 63.828 63.200 0.348 0.000 1.105 98 S HN 1.371 nan 8.310 nan 0.000 0.465 99 Y N 2.221 122.836 120.300 0.525 0.000 2.385 99 Y HA 0.649 5.199 4.550 -0.000 0.000 0.346 99 Y C 0.673 176.816 175.900 0.406 0.000 1.270 99 Y CA -0.906 57.415 58.100 0.368 0.000 1.472 99 Y CB -0.617 37.895 38.460 0.087 0.000 1.354 99 Y HN 0.738 nan 8.280 nan 0.000 0.611 100 A N 1.808 124.996 122.820 0.613 0.000 2.425 100 A HA 0.375 4.695 4.320 -0.000 0.000 0.242 100 A C -2.422 175.149 177.584 -0.022 0.000 1.077 100 A CA -1.557 50.669 52.037 0.314 0.000 0.781 100 A CB -0.945 18.266 19.000 0.352 0.000 1.020 100 A HN 0.660 nan 8.150 nan 0.000 0.494 101 P HA 0.144 nan 4.420 nan 0.000 0.261 101 P C -0.869 176.283 177.300 -0.246 0.000 1.183 101 P CA 0.827 63.639 63.100 -0.480 0.000 0.761 101 P CB -0.074 31.321 31.700 -0.508 0.000 0.785 102 Y N 2.450 122.674 120.300 -0.126 0.000 2.612 102 Y HA 0.419 4.969 4.550 -0.000 0.000 0.334 102 Y C 1.643 177.492 175.900 -0.085 0.000 1.227 102 Y CA -1.175 56.839 58.100 -0.143 0.000 1.356 102 Y CB -0.482 37.823 38.460 -0.257 0.000 1.534 102 Y HN 0.493 nan 8.280 nan 0.000 0.576 103 Y N -1.431 118.866 120.300 -0.005 0.000 2.728 103 Y HA -0.424 4.126 4.550 -0.000 0.000 0.481 103 Y C -0.341 175.424 175.900 -0.225 0.000 1.108 103 Y CA 1.214 59.190 58.100 -0.206 0.000 2.921 103 Y CB -1.804 36.400 38.460 -0.425 0.000 1.016 103 Y HN 0.606 nan 8.280 nan 0.000 0.580 104 Y N 4.762 125.163 120.300 0.168 0.000 2.605 104 Y HA 0.284 4.834 4.550 -0.000 0.000 0.336 104 Y C -1.816 174.062 175.900 -0.036 0.000 1.111 104 Y CA -1.408 56.731 58.100 0.064 0.000 1.422 104 Y CB -0.069 38.449 38.460 0.097 0.000 1.193 104 Y HN 0.055 nan 8.280 nan 0.000 0.526 105 P HA 0.254 nan 4.420 nan 0.000 0.278 105 P C -0.547 176.784 177.300 0.051 0.000 1.266 105 P CA -0.600 62.509 63.100 0.015 0.000 0.807 105 P CB 0.686 32.364 31.700 -0.037 0.000 1.094 106 R N -1.470 119.051 120.500 0.034 0.000 3.651 106 R HA -0.168 4.172 4.340 -0.000 0.000 0.292 106 R C -0.318 176.008 176.300 0.045 0.000 1.161 106 R CA 0.277 56.397 56.100 0.032 0.000 0.787 106 R CB -2.055 28.259 30.300 0.024 0.000 1.249 106 R HN 0.544 nan 8.270 nan 0.000 0.476 107 M N 1.203 120.842 119.600 0.065 0.000 2.219 107 M HA 0.053 4.533 4.480 -0.000 0.000 0.353 107 M C 1.143 177.477 176.300 0.058 0.000 1.304 107 M CA 0.414 55.761 55.300 0.078 0.000 1.115 107 M CB 1.031 33.689 32.600 0.097 0.000 1.664 107 M HN 0.198 nan 8.290 nan 0.000 0.459 108 S N 1.348 117.056 115.700 0.014 0.000 2.563 108 S HA -0.016 4.454 4.470 -0.000 0.000 0.284 108 S C 0.956 175.576 174.600 0.034 0.000 1.331 108 S CA -0.401 57.777 58.200 -0.037 0.000 1.047 108 S CB 0.866 63.939 63.200 -0.211 0.000 0.859 108 S HN 0.875 nan 8.310 nan 0.000 0.514 109 E N 2.226 122.450 120.200 0.039 0.000 2.086 109 E HA -0.267 4.083 4.350 -0.000 0.000 0.200 109 E C 1.774 178.434 176.600 0.101 0.000 1.012 109 E CA 1.679 58.128 56.400 0.080 0.000 0.812 109 E CB -0.148 29.589 29.700 0.061 0.000 0.743 109 E HN 0.757 nan 8.360 nan 0.000 0.453 110 K N -0.710 119.718 120.400 0.046 0.000 2.063 110 K HA -0.178 4.142 4.320 -0.000 0.000 0.208 110 K C 2.204 178.921 176.600 0.195 0.000 1.048 110 K CA 1.476 57.809 56.287 0.077 0.000 0.928 110 K CB -0.208 32.293 32.500 0.001 0.000 0.713 110 K HN 0.309 nan 8.250 nan 0.000 0.442 111 H N 0.632 119.748 119.070 0.077 0.000 2.395 111 H HA 0.017 4.572 4.556 -0.000 0.000 0.299 111 H C 2.075 177.477 175.328 0.123 0.000 1.070 111 H CA 0.789 56.882 56.048 0.076 0.000 1.356 111 H CB -0.276 29.508 29.762 0.037 0.000 1.401 111 H HN 0.068 nan 8.280 nan 0.000 0.524 112 L N -0.522 120.865 121.223 0.273 0.000 2.017 112 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 112 L C 2.505 179.649 176.870 0.457 0.000 1.073 112 L CA 0.758 55.788 54.840 0.318 0.000 0.745 112 L CB -0.512 41.735 42.059 0.313 0.000 0.894 112 L HN 0.066 nan 8.230 nan 0.000 0.432 113 V N 0.168 120.292 119.914 0.349 0.000 2.295 113 V HA -0.333 3.787 4.120 -0.000 0.000 0.246 113 V C 2.590 178.848 176.094 0.274 0.000 1.049 113 V CA 2.097 64.587 62.300 0.317 0.000 1.024 113 V CB -0.571 31.369 31.823 0.194 0.000 0.648 113 V HN 0.456 nan 8.190 nan 0.000 0.447 114 K N -0.715 119.818 120.400 0.222 0.000 2.057 114 K HA -0.258 4.062 4.320 -0.000 0.000 0.207 114 K C 2.258 178.935 176.600 0.128 0.000 1.049 114 K CA 1.985 58.363 56.287 0.153 0.000 0.931 114 K CB -0.399 32.183 32.500 0.137 0.000 0.714 114 K HN 0.545 nan 8.250 nan 0.000 0.440 115 Y N 0.225 120.536 120.300 0.019 0.000 2.128 115 Y HA -0.236 4.314 4.550 -0.000 0.000 0.284 115 Y C 1.540 177.368 175.900 -0.120 0.000 1.154 115 Y CA 1.949 59.986 58.100 -0.106 0.000 1.149 115 Y CB -0.314 38.013 38.460 -0.222 0.000 0.976 115 Y HN 0.039 nan 8.280 nan 0.000 0.505 116 F N 0.234 120.271 119.950 0.145 0.000 2.234 116 F HA -0.033 4.494 4.527 -0.000 0.000 0.296 116 F C 2.308 178.056 175.800 -0.086 0.000 1.089 116 F CA 1.277 59.311 58.000 0.056 0.000 1.343 116 F CB -0.275 38.903 39.000 0.296 0.000 1.040 116 F HN -0.146 nan 8.300 nan 0.000 0.498 117 K N -0.195 120.277 120.400 0.121 0.000 2.097 117 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 117 K C 1.932 178.511 176.600 -0.036 0.000 1.049 117 K CA 1.841 58.132 56.287 0.005 0.000 0.933 117 K CB -0.506 32.004 32.500 0.017 0.000 0.717 117 K HN 0.161 nan 8.250 nan 0.000 0.442 118 T N 1.874 116.391 114.554 -0.060 0.000 2.720 118 T HA -0.133 4.216 4.350 -0.000 0.000 0.268 118 T C 1.768 176.395 174.700 -0.123 0.000 1.037 118 T CA 1.112 63.155 62.100 -0.096 0.000 1.144 118 T CB -0.139 68.654 68.868 -0.125 0.000 0.864 118 T HN 0.133 nan 8.240 nan 0.000 0.444 119 L N 0.125 121.240 121.223 -0.180 0.000 2.109 119 L HA -0.065 4.275 4.340 -0.000 0.000 0.207 119 L C 2.884 179.728 176.870 -0.043 0.000 1.086 119 L CA 0.767 55.524 54.840 -0.137 0.000 0.760 119 L CB -0.625 41.326 42.059 -0.179 0.000 0.910 119 L HN 0.377 nan 8.230 nan 0.000 0.437 120 c N 0.087 118.667 118.600 -0.032 0.000 2.429 120 c HA -0.159 4.411 4.570 -0.000 0.000 0.277 120 c C 2.643 176.715 174.090 -0.030 0.000 1.262 120 c CA 0.718 57.029 56.329 -0.030 0.000 1.733 120 c CB -0.640 41.818 42.510 -0.088 0.000 2.010 120 c HN 0.506 nan 8.230 nan 0.000 0.483 121 E N 0.337 120.514 120.200 -0.038 0.000 2.130 121 E HA -0.198 4.152 4.350 -0.000 0.000 0.196 121 E C 1.943 178.529 176.600 -0.024 0.000 0.998 121 E CA 1.886 58.268 56.400 -0.031 0.000 0.806 121 E CB -0.022 29.659 29.700 -0.032 0.000 0.738 121 E HN 0.693 nan 8.360 nan 0.000 0.459 122 V N -2.173 117.726 119.914 -0.025 0.000 3.647 122 V HA 0.178 4.298 4.120 -0.000 0.000 0.279 122 V C 0.664 176.757 176.094 -0.002 0.000 1.314 122 V CA -0.222 62.069 62.300 -0.016 0.000 1.125 122 V CB 0.813 32.625 31.823 -0.019 0.000 0.907 122 V HN -0.020 nan 8.190 nan 0.000 0.434 123 S N 2.741 118.446 115.700 0.007 0.000 2.528 123 S HA 0.425 4.895 4.470 -0.000 0.000 0.277 123 S C -0.779 173.821 174.600 0.000 0.000 1.297 123 S CA -0.704 57.518 58.200 0.037 0.000 1.052 123 S CB 1.163 64.408 63.200 0.076 0.000 0.917 123 S HN 0.562 nan 8.310 nan 0.000 0.492 124 P HA 0.169 nan 4.420 nan 0.000 0.249 124 P C -0.404 176.663 177.300 -0.389 0.000 1.229 124 P CA 0.392 63.365 63.100 -0.212 0.000 0.788 124 P CB 0.092 31.629 31.700 -0.272 0.000 1.072 125 H N -0.840 118.287 119.070 0.095 0.000 2.946 125 H HA 0.409 4.965 4.556 -0.000 0.000 0.365 125 H C -2.556 172.846 175.328 0.123 0.000 1.197 125 H CA -2.161 53.959 56.048 0.119 0.000 1.131 125 H CB 1.106 30.961 29.762 0.154 0.000 1.849 125 H HN -0.188 nan 8.280 nan 0.000 0.555 126 P HA 0.009 nan 4.420 nan 0.000 0.267 126 P C -0.532 176.916 177.300 0.247 0.000 1.200 126 P CA -0.036 63.176 63.100 0.188 0.000 0.772 126 P CB 0.632 32.442 31.700 0.182 0.000 0.855 127 V N 4.274 124.276 119.914 0.148 0.000 2.417 127 V HA 0.301 4.421 4.120 -0.000 0.000 0.291 127 V C -0.579 175.667 176.094 0.254 0.000 1.024 127 V CA -0.372 62.092 62.300 0.273 0.000 0.861 127 V CB 0.581 32.557 31.823 0.255 0.000 0.985 127 V HN 0.389 nan 8.190 nan 0.000 0.436 128 Y N 3.840 124.323 120.300 0.306 0.000 2.352 128 Y HA 0.548 5.099 4.550 0.000 0.000 0.339 128 Y C -0.024 175.920 175.900 0.074 0.000 0.992 128 Y CA -0.980 57.238 58.100 0.197 0.000 1.100 128 Y CB 1.790 40.361 38.460 0.185 0.000 1.192 128 Y HN 0.539 nan 8.280 nan 0.000 0.458 129 L N 5.126 126.172 121.223 -0.293 0.000 2.418 129 L HA 0.151 4.491 4.340 -0.000 0.000 0.274 129 L C -1.170 175.671 176.870 -0.047 0.000 1.135 129 L CA -0.300 54.166 54.840 -0.624 0.000 0.870 129 L CB -0.296 40.845 42.059 -1.530 0.000 1.154 129 L HN 0.536 nan 8.230 nan 0.000 0.462 130 Y N 5.393 125.717 120.300 0.041 0.000 2.595 130 Y HA 0.364 4.914 4.550 -0.000 0.000 0.336 130 Y C -0.356 175.661 175.900 0.194 0.000 0.996 130 Y CA -1.444 56.742 58.100 0.142 0.000 1.260 130 Y CB 0.241 38.900 38.460 0.332 0.000 1.108 130 Y HN 0.778 nan 8.280 nan 0.000 0.509 131 N N 5.780 124.624 118.700 0.240 0.000 2.420 131 N HA 0.124 4.864 4.740 -0.000 0.000 0.249 131 N C -1.731 173.889 175.510 0.184 0.000 1.033 131 N CA 0.047 53.199 53.050 0.170 0.000 0.944 131 N CB -0.025 38.568 38.487 0.176 0.000 1.113 131 N HN 0.690 nan 8.380 nan 0.000 0.502 132 Y N 5.786 126.048 120.300 -0.063 0.000 2.563 132 Y HA 0.320 4.870 4.550 -0.000 0.000 0.351 132 Y C -2.037 173.834 175.900 -0.048 0.000 1.087 132 Y CA -2.218 55.832 58.100 -0.084 0.000 1.272 132 Y CB 1.562 39.852 38.460 -0.282 0.000 1.095 132 Y HN 0.558 nan 8.280 nan 0.000 0.620 133 P HA -0.140 nan 4.420 nan 0.000 0.215 133 P C 1.482 178.774 177.300 -0.013 0.000 1.153 133 P CA 1.734 64.875 63.100 0.070 0.000 0.853 133 P CB 0.337 32.064 31.700 0.045 0.000 0.788 134 T N -0.584 113.983 114.554 0.022 0.000 2.746 134 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 134 T C 1.890 176.406 174.700 -0.306 0.000 1.039 134 T CA 1.755 63.803 62.100 -0.087 0.000 1.142 134 T CB -0.792 68.097 68.868 0.035 0.000 0.866 134 T HN 0.074 nan 8.240 nan 0.000 0.444 135 A N 1.415 123.801 122.820 -0.723 0.000 1.930 135 A HA -0.019 4.301 4.320 -0.000 0.000 0.215 135 A C 2.536 179.866 177.584 -0.424 0.000 1.176 135 A CA 1.777 53.361 52.037 -0.756 0.000 0.632 135 A CB -0.735 17.492 19.000 -1.289 0.000 0.819 135 A HN 0.595 nan 8.150 nan 0.000 0.445 136 T N -5.220 109.154 114.554 -0.299 0.000 3.037 136 T HA 0.405 4.755 4.350 -0.000 0.000 0.251 136 T C 1.469 176.138 174.700 -0.052 0.000 1.079 136 T CA 1.166 63.198 62.100 -0.113 0.000 1.067 136 T CB 0.294 69.150 68.868 -0.020 0.000 0.948 136 T HN 1.644 nan 8.240 nan 0.000 0.496 137 G N 2.044 110.801 108.800 -0.072 0.000 2.176 137 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.253 137 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.253 137 G C -0.014 174.885 174.900 -0.001 0.000 0.979 137 G CA 0.404 45.476 45.100 -0.048 0.000 0.641 137 G HN 0.966 nan 8.290 nan 0.000 0.530 138 K N 0.036 120.454 120.400 0.030 0.000 2.536 138 K HA 0.698 5.018 4.320 -0.000 0.000 0.269 138 K C -2.161 174.500 176.600 0.102 0.000 0.965 138 K CA -0.843 55.485 56.287 0.068 0.000 0.860 138 K CB 2.111 34.663 32.500 0.088 0.000 1.423 138 K HN 0.019 nan 8.250 nan 0.000 0.438 139 D N 1.210 121.681 120.400 0.117 0.000 2.256 139 D HA 0.423 5.063 4.640 -0.000 0.000 0.246 139 D C -0.736 175.675 176.300 0.186 0.000 1.042 139 D CA -0.678 53.413 54.000 0.152 0.000 0.841 139 D CB 0.904 41.785 40.800 0.135 0.000 1.223 139 D HN 0.471 nan 8.370 nan 0.000 0.470 140 I N 4.249 124.952 120.570 0.222 0.000 2.460 140 I HA 0.172 4.342 4.170 -0.000 0.000 0.277 140 I C -0.091 176.165 176.117 0.231 0.000 1.057 140 I CA -0.731 60.685 61.300 0.194 0.000 1.179 140 I CB 0.363 38.437 38.000 0.123 0.000 1.329 140 I HN 0.430 nan 8.210 nan 0.000 0.478 141 D N 4.635 125.111 120.400 0.128 0.000 2.478 141 D HA 0.299 4.939 4.640 -0.000 0.000 0.269 141 D C 1.258 177.355 176.300 -0.340 0.000 1.232 141 D CA -0.475 53.456 54.000 -0.115 0.000 1.059 141 D CB 0.948 41.675 40.800 -0.121 0.000 1.104 141 D HN 0.303 nan 8.370 nan 0.000 0.566 142 A N -0.547 121.754 122.820 -0.865 0.000 1.940 142 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 142 A C 2.027 179.490 177.584 -0.202 0.000 1.176 142 A CA 1.954 53.579 52.037 -0.687 0.000 0.631 142 A CB -0.802 17.776 19.000 -0.704 0.000 0.814 142 A HN 0.616 nan 8.150 nan 0.000 0.446 143 K N -0.333 119.968 120.400 -0.164 0.000 2.116 143 K HA -0.017 4.303 4.320 -0.000 0.000 0.203 143 K C 1.813 178.416 176.600 0.004 0.000 1.052 143 K CA 1.262 57.513 56.287 -0.061 0.000 0.952 143 K CB -0.158 32.308 32.500 -0.057 0.000 0.729 143 K HN 0.268 nan 8.250 nan 0.000 0.446 144 V N 1.562 121.491 119.914 0.025 0.000 2.407 144 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 144 V C 2.463 178.641 176.094 0.141 0.000 1.055 144 V CA 1.929 64.281 62.300 0.086 0.000 1.049 144 V CB -0.665 31.225 31.823 0.112 0.000 0.662 144 V HN 0.418 nan 8.190 nan 0.000 0.455 145 A N 0.103 123.034 122.820 0.186 0.000 1.877 145 A HA -0.284 4.036 4.320 -0.000 0.000 0.216 145 A C 2.342 180.058 177.584 0.219 0.000 1.186 145 A CA 2.288 54.526 52.037 0.335 0.000 0.620 145 A CB -0.511 18.732 19.000 0.406 0.000 0.822 145 A HN 0.552 nan 8.150 nan 0.000 0.443 146 K N -0.169 120.307 120.400 0.126 0.000 2.032 146 K HA -0.240 4.080 4.320 -0.000 0.000 0.209 146 K C 2.078 178.701 176.600 0.039 0.000 1.048 146 K CA 1.824 58.151 56.287 0.066 0.000 0.927 146 K CB -0.267 32.252 32.500 0.031 0.000 0.712 146 K HN 0.597 nan 8.250 nan 0.000 0.441 147 E N 0.480 120.706 120.200 0.043 0.000 2.070 147 E HA -0.235 4.115 4.350 -0.000 0.000 0.197 147 E C 2.015 178.627 176.600 0.020 0.000 1.004 147 E CA 1.832 58.253 56.400 0.034 0.000 0.805 147 E CB -0.140 29.590 29.700 0.050 0.000 0.744 147 E HN 0.423 nan 8.360 nan 0.000 0.451 148 I N -0.459 120.125 120.570 0.024 0.000 2.226 148 I HA -0.165 4.005 4.170 -0.000 0.000 0.245 148 I C 1.960 177.983 176.117 -0.156 0.000 1.100 148 I CA 1.175 62.438 61.300 -0.062 0.000 1.374 148 I CB -0.227 37.701 38.000 -0.119 0.000 1.057 148 I HN 0.508 nan 8.210 nan 0.000 0.413 149 G N 0.144 108.862 108.800 -0.136 0.000 2.179 149 G HA2 -0.330 3.629 3.960 -0.000 0.000 0.260 149 G HA3 -0.330 3.629 3.960 -0.000 0.000 0.260 149 G C 0.859 175.667 174.900 -0.153 0.000 0.977 149 G CA 0.405 45.445 45.100 -0.100 0.000 0.641 149 G HN 0.592 nan 8.290 nan 0.000 0.533 150 c N -1.602 116.806 118.600 -0.320 0.000 3.255 150 c HA 0.740 5.310 4.570 -0.000 0.000 0.282 150 c C 0.919 174.842 174.090 -0.278 0.000 1.441 150 c CA -1.588 54.575 56.329 -0.275 0.000 1.785 150 c CB -1.446 40.915 42.510 -0.248 0.000 2.583 150 c HN 0.258 nan 8.230 nan 0.000 0.615 151 F N 1.964 121.879 119.950 -0.058 0.000 2.427 151 F HA 0.305 4.832 4.527 0.000 0.000 0.352 151 F C 1.696 177.384 175.800 -0.187 0.000 1.100 151 F CA -0.097 57.831 58.000 -0.119 0.000 1.191 151 F CB 1.178 40.107 39.000 -0.119 0.000 1.128 151 F HN 0.034 nan 8.300 nan 0.000 0.533 152 T N 1.385 115.858 114.554 -0.134 0.000 3.014 152 T HA 0.216 4.566 4.350 -0.000 0.000 0.263 152 T C 0.712 175.175 174.700 -0.394 0.000 1.078 152 T CA 0.893 62.814 62.100 -0.300 0.000 1.135 152 T CB 0.071 68.678 68.868 -0.434 0.000 0.895 152 T HN 0.853 nan 8.240 nan 0.000 0.480 153 G N -0.298 108.192 108.800 -0.516 0.000 2.600 153 G HA2 0.549 4.509 3.960 -0.000 0.000 0.293 153 G HA3 0.549 4.509 3.960 -0.000 0.000 0.293 153 G C -2.204 172.620 174.900 -0.127 0.000 1.408 153 G CA -0.381 44.568 45.100 -0.251 0.000 0.782 153 G HN 0.128 nan 8.290 nan 0.000 0.482 154 V N -0.451 119.392 119.914 -0.118 0.000 2.932 154 V HA 0.801 4.921 4.120 -0.000 0.000 0.307 154 V C -1.157 174.876 176.094 -0.101 0.000 1.147 154 V CA -0.960 61.193 62.300 -0.245 0.000 0.951 154 V CB 1.962 33.368 31.823 -0.695 0.000 1.031 154 V HN 0.900 nan 8.190 nan 0.000 0.426 155 K N 4.036 124.398 120.400 -0.063 0.000 2.265 155 K HA 0.499 4.819 4.320 -0.000 0.000 0.267 155 K C -1.379 175.205 176.600 -0.026 0.000 0.994 155 K CA -0.469 55.781 56.287 -0.062 0.000 0.860 155 K CB 1.212 33.535 32.500 -0.294 0.000 1.099 155 K HN 0.751 nan 8.250 nan 0.000 0.448 156 D N 3.078 123.461 120.400 -0.028 0.000 2.441 156 D HA 0.183 4.823 4.640 -0.000 0.000 0.231 156 D C -1.264 175.067 176.300 0.052 0.000 1.073 156 D CA -0.190 53.842 54.000 0.054 0.000 0.850 156 D CB 1.486 42.363 40.800 0.130 0.000 1.062 156 D HN 0.351 nan 8.370 nan 0.000 0.524 157 T N 5.051 119.624 114.554 0.033 0.000 2.853 157 T HA 0.536 4.886 4.350 -0.000 0.000 0.317 157 T C -0.173 174.492 174.700 -0.058 0.000 1.059 157 T CA -0.357 61.675 62.100 -0.113 0.000 0.954 157 T CB -0.170 68.447 68.868 -0.418 0.000 0.994 157 T HN 0.418 nan 8.240 nan 0.000 0.479 158 I N 1.730 122.289 120.570 -0.019 0.000 2.882 158 I HA 0.269 4.439 4.170 -0.000 0.000 0.298 158 I C -1.224 174.894 176.117 0.002 0.000 1.462 158 I CA -0.690 60.603 61.300 -0.012 0.000 1.000 158 I CB 2.287 40.232 38.000 -0.092 0.000 1.340 158 I HN 0.360 nan 8.210 nan 0.000 0.462 159 E N 5.187 125.389 120.200 0.003 0.000 2.136 159 E HA 0.287 4.637 4.350 -0.000 0.000 0.246 159 E C -1.017 175.592 176.600 0.014 0.000 1.017 159 E CA -0.168 56.241 56.400 0.015 0.000 0.883 159 E CB 0.286 29.997 29.700 0.018 0.000 1.199 159 E HN 0.335 nan 8.360 nan 0.000 0.447 160 N N 3.173 121.893 118.700 0.033 0.000 4.193 160 N HA -0.024 4.716 4.740 -0.000 0.000 0.161 160 N C -0.481 175.091 175.510 0.104 0.000 1.406 160 N CA -0.176 52.908 53.050 0.056 0.000 0.884 160 N CB -0.051 38.459 38.487 0.039 0.000 1.738 160 N HN 0.455 nan 8.380 nan 0.000 0.780 161 I N 2.882 123.503 120.570 0.086 0.000 2.756 161 I HA -0.036 4.134 4.170 -0.000 0.000 0.262 161 I C 1.537 177.713 176.117 0.098 0.000 1.225 161 I CA 0.667 62.024 61.300 0.095 0.000 1.472 161 I CB 0.171 38.212 38.000 0.069 0.000 1.094 161 I HN 0.564 nan 8.210 nan 0.000 0.454 162 I N 0.203 120.825 120.570 0.086 0.000 2.163 162 I HA -0.394 3.776 4.170 -0.000 0.000 0.243 162 I C 2.476 178.636 176.117 0.072 0.000 1.085 162 I CA 1.841 63.179 61.300 0.064 0.000 1.347 162 I CB -0.764 37.267 38.000 0.050 0.000 1.044 162 I HN 0.343 nan 8.210 nan 0.000 0.408 163 H N 0.765 119.842 119.070 0.011 0.000 2.319 163 H HA -0.191 4.365 4.556 0.000 0.000 0.297 163 H C 2.266 177.621 175.328 0.045 0.000 1.097 163 H CA 2.521 58.565 56.048 -0.007 0.000 1.285 163 H CB -0.019 29.761 29.762 0.030 0.000 1.368 163 H HN 0.181 nan 8.280 nan 0.000 0.495 164 T N 0.583 115.302 114.554 0.275 0.000 2.737 164 T HA -0.110 4.240 4.350 -0.000 0.000 0.265 164 T C 2.206 177.031 174.700 0.208 0.000 1.038 164 T CA 1.320 63.614 62.100 0.322 0.000 1.144 164 T CB -0.305 68.692 68.868 0.215 0.000 0.866 164 T HN 0.230 nan 8.240 nan 0.000 0.434 165 L N 0.977 122.260 121.223 0.099 0.000 2.079 165 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 165 L C 2.448 179.322 176.870 0.007 0.000 1.081 165 L CA 1.150 56.019 54.840 0.048 0.000 0.752 165 L CB -0.564 41.512 42.059 0.029 0.000 0.896 165 L HN 0.152 nan 8.230 nan 0.000 0.433 166 D N -0.882 119.475 120.400 -0.072 0.000 2.178 166 D HA -0.197 4.443 4.640 -0.000 0.000 0.201 166 D C 2.061 178.253 176.300 -0.179 0.000 0.980 166 D CA 1.241 55.143 54.000 -0.164 0.000 0.842 166 D CB -0.168 40.457 40.800 -0.292 0.000 0.948 166 D HN 0.326 nan 8.370 nan 0.000 0.472 167 Y N 0.782 121.014 120.300 -0.113 0.000 2.151 167 Y HA -0.245 4.304 4.550 -0.000 0.000 0.284 167 Y C 2.440 178.301 175.900 -0.066 0.000 1.166 167 Y CA 1.244 59.290 58.100 -0.091 0.000 1.163 167 Y CB -0.169 38.238 38.460 -0.089 0.000 0.974 167 Y HN -0.142 nan 8.280 nan 0.000 0.511 168 K N 0.789 121.248 120.400 0.097 0.000 2.025 168 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 168 K C 2.181 178.787 176.600 0.010 0.000 1.049 168 K CA 1.449 57.757 56.287 0.034 0.000 0.933 168 K CB -0.306 32.205 32.500 0.017 0.000 0.714 168 K HN 0.152 nan 8.250 nan 0.000 0.438 169 R N -0.020 120.477 120.500 -0.006 0.000 2.094 169 R HA -0.081 4.259 4.340 -0.000 0.000 0.239 169 R C 1.986 178.273 176.300 -0.021 0.000 1.137 169 R CA 1.889 57.978 56.100 -0.019 0.000 0.943 169 R CB -0.298 29.981 30.300 -0.034 0.000 0.850 169 R HN 0.226 nan 8.270 nan 0.000 0.433 170 L N 0.059 121.263 121.223 -0.032 0.000 2.418 170 L HA 0.060 4.400 4.340 -0.000 0.000 0.218 170 L C 0.074 176.943 176.870 -0.002 0.000 1.125 170 L CA 0.478 55.301 54.840 -0.029 0.000 0.835 170 L CB -0.063 41.960 42.059 -0.060 0.000 0.953 170 L HN 0.258 nan 8.230 nan 0.000 0.454 171 N N 0.177 118.888 118.700 0.018 0.000 2.727 171 N HA 0.189 4.929 4.740 -0.000 0.000 0.252 171 N C -2.212 173.308 175.510 0.017 0.000 1.283 171 N CA -0.922 52.145 53.050 0.030 0.000 0.782 171 N CB 1.537 40.064 38.487 0.067 0.000 1.199 171 N HN -0.119 nan 8.380 nan 0.000 0.520 172 P HA -0.048 nan 4.420 nan 0.000 0.222 172 P C 0.715 178.009 177.300 -0.009 0.000 1.147 172 P CA 1.126 64.225 63.100 -0.003 0.000 0.790 172 P CB 0.376 32.074 31.700 -0.004 0.000 0.780 173 N N -1.636 117.059 118.700 -0.008 0.000 2.280 173 N HA 0.073 4.813 4.740 -0.000 0.000 0.192 173 N C 0.658 176.150 175.510 -0.029 0.000 1.109 173 N CA 0.066 53.107 53.050 -0.015 0.000 0.855 173 N CB -0.215 38.266 38.487 -0.010 0.000 0.974 173 N HN 0.265 nan 8.380 nan 0.000 0.482 174 M N 1.312 120.895 119.600 -0.029 0.000 2.228 174 M HA 0.136 4.616 4.480 -0.000 0.000 0.351 174 M C -0.501 175.734 176.300 -0.108 0.000 1.233 174 M CA -0.244 55.023 55.300 -0.056 0.000 1.129 174 M CB 0.740 33.326 32.600 -0.023 0.000 1.604 174 M HN -0.106 nan 8.290 nan 0.000 0.457 175 L N 5.309 126.439 121.223 -0.156 0.000 2.410 175 L HA 0.276 4.615 4.340 -0.000 0.000 0.273 175 L C -0.836 175.761 176.870 -0.455 0.000 1.152 175 L CA -0.484 54.181 54.840 -0.291 0.000 0.855 175 L CB 0.779 42.699 42.059 -0.232 0.000 1.129 175 L HN 0.438 nan 8.230 nan 0.000 0.463 176 V N 4.345 123.935 119.914 -0.540 0.000 2.447 176 V HA 0.375 4.495 4.120 -0.000 0.000 0.292 176 V C -0.800 175.035 176.094 -0.432 0.000 1.021 176 V CA -0.626 61.432 62.300 -0.403 0.000 0.850 176 V CB 1.159 32.886 31.823 -0.160 0.000 1.005 176 V HN 0.427 nan 8.190 nan 0.000 0.426 177 Y N 1.732 121.980 120.300 -0.087 0.000 2.446 177 Y HA 0.606 5.156 4.550 0.000 0.000 0.338 177 Y C 0.724 176.565 175.900 -0.098 0.000 1.055 177 Y CA -0.670 57.373 58.100 -0.095 0.000 1.101 177 Y CB 2.090 40.466 38.460 -0.140 0.000 1.221 177 Y HN 0.537 nan 8.280 nan 0.000 0.460 178 S N 0.569 116.326 115.700 0.095 0.000 2.525 178 S HA 0.361 4.831 4.470 -0.000 0.000 0.278 178 S C 0.993 175.579 174.600 -0.024 0.000 1.234 178 S CA -0.256 57.964 58.200 0.034 0.000 1.058 178 S CB 0.699 63.920 63.200 0.036 0.000 0.983 178 S HN 0.968 nan 8.310 nan 0.000 0.495 179 G N 2.468 111.234 108.800 -0.055 0.000 3.124 179 G HA2 0.137 4.097 3.960 -0.000 0.000 0.212 179 G HA3 0.137 4.097 3.960 -0.000 0.000 0.212 179 G C 0.350 175.200 174.900 -0.084 0.000 1.181 179 G CA -0.106 44.925 45.100 -0.115 0.000 0.803 179 G HN 0.664 nan 8.290 nan 0.000 0.529 180 S N -0.355 115.321 115.700 -0.040 0.000 2.462 180 S HA 0.237 4.706 4.470 -0.000 0.000 0.294 180 S C 0.838 175.441 174.600 0.006 0.000 1.144 180 S CA -0.673 57.518 58.200 -0.014 0.000 1.088 180 S CB 1.178 64.383 63.200 0.008 0.000 1.009 180 S HN 0.221 nan 8.310 nan 0.000 0.484 181 D N 3.798 124.212 120.400 0.023 0.000 2.219 181 D HA -0.049 4.591 4.640 -0.000 0.000 0.205 181 D C 1.344 177.719 176.300 0.126 0.000 0.970 181 D CA 1.183 55.232 54.000 0.083 0.000 0.851 181 D CB 0.137 40.982 40.800 0.075 0.000 0.943 181 D HN 0.639 nan 8.370 nan 0.000 0.488 182 M N -0.069 119.580 119.600 0.082 0.000 2.618 182 M HA 0.062 4.542 4.480 -0.000 0.000 0.240 182 M C 1.256 177.618 176.300 0.102 0.000 1.123 182 M CA 0.445 55.808 55.300 0.104 0.000 1.060 182 M CB 0.529 33.174 32.600 0.075 0.000 1.535 182 M HN -0.093 nan 8.290 nan 0.000 0.507 183 L N -0.430 120.836 121.223 0.072 0.000 3.066 183 L HA 0.234 4.574 4.340 -0.000 0.000 0.265 183 L C 1.466 178.359 176.870 0.038 0.000 1.232 183 L CA -0.239 54.635 54.840 0.057 0.000 1.031 183 L CB 0.138 42.226 42.059 0.048 0.000 1.379 183 L HN 0.247 nan 8.230 nan 0.000 0.563 184 I N 0.345 120.934 120.570 0.033 0.000 2.286 184 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 184 I C 2.744 178.856 176.117 -0.009 0.000 1.104 184 I CA 1.354 62.655 61.300 0.002 0.000 1.397 184 I CB -0.183 37.803 38.000 -0.024 0.000 1.072 184 I HN 0.310 nan 8.210 nan 0.000 0.417 185 A N 0.476 123.288 122.820 -0.014 0.000 1.902 185 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 185 A C 2.404 179.979 177.584 -0.014 0.000 1.181 185 A CA 2.451 54.467 52.037 -0.035 0.000 0.623 185 A CB -1.097 17.859 19.000 -0.074 0.000 0.818 185 A HN 0.380 nan 8.150 nan 0.000 0.443 186 T N -0.498 114.061 114.554 0.008 0.000 2.737 186 T HA -0.102 4.247 4.350 -0.000 0.000 0.265 186 T C 1.878 176.588 174.700 0.016 0.000 1.038 186 T CA 1.497 63.608 62.100 0.019 0.000 1.144 186 T CB -0.464 68.427 68.868 0.039 0.000 0.866 186 T HN 0.117 nan 8.240 nan 0.000 0.434 187 V N 1.660 121.586 119.914 0.020 0.000 2.332 187 V HA -0.181 3.939 4.120 -0.000 0.000 0.248 187 V C 2.829 178.931 176.094 0.013 0.000 1.055 187 V CA 1.761 64.075 62.300 0.022 0.000 1.038 187 V CB -1.060 30.782 31.823 0.030 0.000 0.651 187 V HN 0.545 nan 8.190 nan 0.000 0.450 188 A N -0.494 122.329 122.820 0.005 0.000 1.969 188 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 188 A C 2.405 179.987 177.584 -0.005 0.000 1.169 188 A CA 1.914 53.950 52.037 -0.001 0.000 0.635 188 A CB -0.436 18.557 19.000 -0.012 0.000 0.810 188 A HN 0.561 nan 8.150 nan 0.000 0.445 189 S N -1.252 114.444 115.700 -0.005 0.000 2.414 189 S HA -0.067 4.403 4.470 -0.000 0.000 0.227 189 S C 1.760 176.360 174.600 0.000 0.000 1.022 189 S CA 1.445 59.642 58.200 -0.005 0.000 0.958 189 S CB -0.290 62.905 63.200 -0.007 0.000 0.797 189 S HN 0.578 nan 8.310 nan 0.000 0.493 190 T N 0.348 114.905 114.554 0.005 0.000 3.122 190 T HA 0.396 4.746 4.350 -0.000 0.000 0.250 190 T C 1.101 175.804 174.700 0.005 0.000 1.067 190 T CA 0.763 62.868 62.100 0.008 0.000 0.966 190 T CB -0.533 68.343 68.868 0.015 0.000 1.002 190 T HN 0.604 nan 8.240 nan 0.000 0.542 191 G N 1.065 109.866 108.800 0.002 0.000 2.131 191 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.223 191 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.223 191 G C -0.084 174.811 174.900 -0.008 0.000 0.990 191 G CA 0.107 45.205 45.100 -0.003 0.000 0.671 191 G HN 0.544 nan 8.290 nan 0.000 0.521 192 L N -0.139 121.081 121.223 -0.005 0.000 2.400 192 L HA 0.525 4.865 4.340 -0.000 0.000 0.264 192 L C 1.023 177.881 176.870 -0.021 0.000 1.061 192 L CA -0.920 53.909 54.840 -0.019 0.000 0.799 192 L CB 0.585 42.643 42.059 -0.003 0.000 1.240 192 L HN -0.063 nan 8.230 nan 0.000 0.461 193 D N 0.172 120.532 120.400 -0.067 0.000 2.350 193 D HA 0.224 4.864 4.640 -0.000 0.000 0.213 193 D C 0.651 177.045 176.300 0.158 0.000 1.031 193 D CA 0.700 54.667 54.000 -0.055 0.000 0.861 193 D CB 1.049 41.674 40.800 -0.291 0.000 0.926 193 D HN 0.692 nan 8.370 nan 0.000 0.520 194 G N 0.171 109.098 108.800 0.212 0.000 2.339 194 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.275 194 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.275 194 G C -1.648 173.370 174.900 0.197 0.000 1.323 194 G CA -0.907 44.330 45.100 0.227 0.000 0.927 194 G HN 0.043 nan 8.290 nan 0.000 0.486 195 N N -0.755 117.967 118.700 0.037 0.000 2.260 195 N HA 0.481 5.221 4.740 -0.000 0.000 0.293 195 N C -1.228 174.169 175.510 -0.188 0.000 1.058 195 N CA -0.495 52.528 53.050 -0.045 0.000 0.824 195 N CB 2.966 41.428 38.487 -0.042 0.000 1.551 195 N HN 0.362 nan 8.380 nan 0.000 0.475 196 V N 1.647 121.413 119.914 -0.246 0.000 2.304 196 V HA 0.462 4.582 4.120 -0.000 0.000 0.269 196 V C -0.017 175.943 176.094 -0.224 0.000 1.036 196 V CA -0.437 61.656 62.300 -0.344 0.000 0.840 196 V CB 0.454 31.948 31.823 -0.549 0.000 1.036 196 V HN 0.761 nan 8.190 nan 0.000 0.466 197 A N 3.908 126.627 122.820 -0.169 0.000 2.291 197 A HA 0.777 5.097 4.320 -0.000 0.000 0.311 197 A C 1.100 178.626 177.584 -0.096 0.000 1.224 197 A CA 0.102 52.076 52.037 -0.105 0.000 0.821 197 A CB 1.484 20.435 19.000 -0.082 0.000 1.172 197 A HN 0.992 nan 8.150 nan 0.000 0.494 198 A N 2.614 125.398 122.820 -0.061 0.000 1.933 198 A HA 0.075 4.395 4.320 -0.000 0.000 0.218 198 A C 2.088 179.586 177.584 -0.143 0.000 1.175 198 A CA 2.227 54.242 52.037 -0.036 0.000 0.628 198 A CB -0.856 18.168 19.000 0.041 0.000 0.814 198 A HN 1.419 nan 8.150 nan 0.000 0.444 199 G N -0.165 108.505 108.800 -0.217 0.000 2.471 199 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.219 199 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.219 199 G C 1.727 176.254 174.900 -0.622 0.000 1.125 199 G CA 1.431 46.160 45.100 -0.618 0.000 0.775 199 G HN 0.884 nan 8.290 nan 0.000 0.548 200 S N 0.461 115.985 115.700 -0.293 0.000 2.555 200 S HA -0.036 4.434 4.470 -0.000 0.000 0.230 200 S C 1.917 176.405 174.600 -0.186 0.000 0.978 200 S CA 0.704 58.761 58.200 -0.239 0.000 0.934 200 S CB -0.338 62.758 63.200 -0.174 0.000 0.766 200 S HN 0.359 nan 8.310 nan 0.000 0.533 201 N N 1.479 120.073 118.700 -0.176 0.000 2.120 201 N HA -0.109 4.630 4.740 -0.000 0.000 0.188 201 N C 1.486 177.106 175.510 0.183 0.000 1.024 201 N CA 2.031 55.125 53.050 0.074 0.000 0.852 201 N CB -0.285 38.306 38.487 0.173 0.000 1.003 201 N HN 0.904 nan 8.380 nan 0.000 0.424 202 Y N -1.750 118.632 120.300 0.137 0.000 2.498 202 Y HA 0.464 5.014 4.550 -0.000 0.000 0.259 202 Y C 0.899 176.832 175.900 0.056 0.000 1.086 202 Y CA -0.187 57.999 58.100 0.144 0.000 1.287 202 Y CB 0.018 38.612 38.460 0.224 0.000 1.146 202 Y HN -0.199 nan 8.280 nan 0.000 0.523 203 L N 3.080 124.263 121.223 -0.066 0.000 2.839 203 L HA 0.371 4.711 4.340 -0.000 0.000 0.259 203 L C -1.851 174.913 176.870 -0.177 0.000 1.369 203 L CA -1.469 53.291 54.840 -0.134 0.000 0.845 203 L CB 1.226 43.188 42.059 -0.162 0.000 1.181 203 L HN -0.099 nan 8.230 nan 0.000 0.529 204 P HA -0.165 nan 4.420 nan 0.000 0.218 204 P C 0.860 178.079 177.300 -0.134 0.000 1.148 204 P CA 1.304 64.329 63.100 -0.126 0.000 0.822 204 P CB 0.505 32.162 31.700 -0.073 0.000 0.784 205 E N -0.129 120.003 120.200 -0.113 0.000 2.047 205 E HA -0.098 4.251 4.350 -0.000 0.000 0.191 205 E C 2.190 178.705 176.600 -0.142 0.000 0.987 205 E CA 0.862 57.200 56.400 -0.104 0.000 0.799 205 E CB -1.299 28.357 29.700 -0.073 0.000 0.752 205 E HN 0.005 nan 8.360 nan 0.000 0.449 206 V N 1.520 121.318 119.914 -0.193 0.000 2.287 206 V HA -0.309 3.810 4.120 -0.000 0.000 0.248 206 V C 2.574 178.483 176.094 -0.309 0.000 1.053 206 V CA 2.296 64.446 62.300 -0.250 0.000 1.027 206 V CB -1.291 30.347 31.823 -0.308 0.000 0.646 206 V HN 0.551 nan 8.190 nan 0.000 0.447 207 T N -2.059 112.279 114.554 -0.360 0.000 2.788 207 T HA -0.145 4.205 4.350 -0.000 0.000 0.268 207 T C 1.804 176.391 174.700 -0.189 0.000 1.044 207 T CA 1.626 63.537 62.100 -0.315 0.000 1.139 207 T CB -0.554 68.144 68.868 -0.283 0.000 0.867 207 T HN 0.244 nan 8.240 nan 0.000 0.454 208 V N 1.834 121.655 119.914 -0.155 0.000 2.515 208 V HA -0.128 3.992 4.120 -0.000 0.000 0.250 208 V C 2.980 179.015 176.094 -0.099 0.000 1.058 208 V CA 2.124 64.357 62.300 -0.111 0.000 1.064 208 V CB -1.085 30.682 31.823 -0.093 0.000 0.675 208 V HN 0.596 nan 8.190 nan 0.000 0.461 209 T N 0.150 114.637 114.554 -0.111 0.000 2.812 209 T HA -0.003 4.347 4.350 -0.000 0.000 0.264 209 T C 1.837 176.482 174.700 -0.091 0.000 1.042 209 T CA 1.314 63.359 62.100 -0.092 0.000 1.140 209 T CB -0.177 68.638 68.868 -0.088 0.000 0.870 209 T HN 0.326 nan 8.240 nan 0.000 0.445 210 I N 1.191 121.693 120.570 -0.113 0.000 2.163 210 I HA -0.220 3.949 4.170 -0.000 0.000 0.243 210 I C 2.668 178.735 176.117 -0.082 0.000 1.085 210 I CA 1.393 62.631 61.300 -0.103 0.000 1.347 210 I CB -0.360 37.569 38.000 -0.118 0.000 1.044 210 I HN 0.168 nan 8.210 nan 0.000 0.408 211 K N 1.470 121.822 120.400 -0.080 0.000 2.009 211 K HA -0.264 4.056 4.320 -0.000 0.000 0.210 211 K C 2.214 178.784 176.600 -0.050 0.000 1.049 211 K CA 1.812 58.064 56.287 -0.059 0.000 0.929 211 K CB -0.072 32.393 32.500 -0.059 0.000 0.714 211 K HN 0.155 nan 8.250 nan 0.000 0.440 212 K N 0.579 120.947 120.400 -0.053 0.000 2.009 212 K HA -0.110 4.210 4.320 -0.000 0.000 0.210 212 K C 2.273 178.847 176.600 -0.043 0.000 1.049 212 K CA 1.608 57.869 56.287 -0.044 0.000 0.929 212 K CB -0.153 32.320 32.500 -0.045 0.000 0.714 212 K HN 0.129 nan 8.250 nan 0.000 0.440 213 L N 0.162 121.355 121.223 -0.051 0.000 2.012 213 L HA -0.250 4.089 4.340 -0.000 0.000 0.210 213 L C 2.538 179.379 176.870 -0.048 0.000 1.073 213 L CA 1.428 56.237 54.840 -0.051 0.000 0.748 213 L CB -0.598 41.424 42.059 -0.062 0.000 0.891 213 L HN 0.291 nan 8.230 nan 0.000 0.431 214 A N -0.678 122.112 122.820 -0.051 0.000 1.902 214 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 214 A C 2.256 179.822 177.584 -0.031 0.000 1.181 214 A CA 1.632 53.643 52.037 -0.043 0.000 0.623 214 A CB -0.373 18.601 19.000 -0.042 0.000 0.818 214 A HN 0.300 nan 8.150 nan 0.000 0.443 215 M N -0.113 119.470 119.600 -0.028 0.000 2.319 215 M HA -0.054 4.426 4.480 -0.000 0.000 0.265 215 M C 1.394 177.682 176.300 -0.020 0.000 1.068 215 M CA 1.026 56.313 55.300 -0.021 0.000 1.118 215 M CB -1.254 31.335 32.600 -0.018 0.000 1.395 215 M HN 0.526 nan 8.290 nan 0.000 0.435 216 E N -0.156 120.029 120.200 -0.024 0.000 2.502 216 E HA -0.015 4.335 4.350 -0.000 0.000 0.194 216 E C 0.159 176.746 176.600 -0.022 0.000 1.062 216 E CA -0.194 56.193 56.400 -0.022 0.000 0.867 216 E CB 0.200 29.886 29.700 -0.024 0.000 0.888 216 E HN 0.170 nan 8.360 nan 0.000 0.510 217 R N -0.173 120.313 120.500 -0.024 0.000 3.936 217 R HA -0.149 4.191 4.340 -0.000 0.000 0.366 217 R C -0.524 175.760 176.300 -0.026 0.000 1.158 217 R CA 0.630 56.717 56.100 -0.022 0.000 0.969 217 R CB -2.356 27.934 30.300 -0.016 0.000 1.504 217 R HN 0.139 nan 8.270 nan 0.000 0.538 218 K N 0.864 121.245 120.400 -0.032 0.000 3.006 218 K HA 0.164 4.484 4.320 -0.000 0.000 0.262 218 K C 1.611 178.181 176.600 -0.050 0.000 1.289 218 K CA -0.199 56.066 56.287 -0.037 0.000 1.245 218 K CB -0.108 32.370 32.500 -0.038 0.000 1.614 218 K HN 0.065 nan 8.250 nan 0.000 0.322 219 I N 1.041 121.583 120.570 -0.047 0.000 2.208 219 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 219 I C 1.226 177.289 176.117 -0.090 0.000 1.097 219 I CA 1.889 63.151 61.300 -0.063 0.000 1.363 219 I CB 0.138 38.112 38.000 -0.044 0.000 1.051 219 I HN 0.410 nan 8.210 nan 0.000 0.413 220 D N 0.308 120.665 120.400 -0.071 0.000 2.178 220 D HA -0.182 4.458 4.640 -0.000 0.000 0.201 220 D C 2.062 178.299 176.300 -0.105 0.000 0.980 220 D CA 1.206 55.157 54.000 -0.082 0.000 0.842 220 D CB -0.149 40.625 40.800 -0.042 0.000 0.948 220 D HN 0.563 nan 8.370 nan 0.000 0.472 221 E N 0.639 120.789 120.200 -0.084 0.000 2.072 221 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 221 E C 2.153 178.686 176.600 -0.112 0.000 0.985 221 E CA 0.737 57.088 56.400 -0.082 0.000 0.801 221 E CB 0.032 29.698 29.700 -0.057 0.000 0.750 221 E HN 0.152 nan 8.360 nan 0.000 0.452 222 A N 1.344 124.092 122.820 -0.119 0.000 1.877 222 A HA -0.178 4.141 4.320 -0.000 0.000 0.216 222 A C 2.198 179.648 177.584 -0.224 0.000 1.186 222 A CA 1.085 53.040 52.037 -0.137 0.000 0.620 222 A CB -0.710 18.226 19.000 -0.108 0.000 0.822 222 A HN 0.127 nan 8.150 nan 0.000 0.443 223 L N -0.609 120.416 121.223 -0.329 0.000 1.989 223 L HA -0.252 4.088 4.340 -0.000 0.000 0.211 223 L C 2.664 179.031 176.870 -0.837 0.000 1.071 223 L CA 2.142 56.553 54.840 -0.715 0.000 0.749 223 L CB -0.531 41.051 42.059 -0.794 0.000 0.890 223 L HN 0.531 nan 8.230 nan 0.000 0.431 224 K N 0.251 120.392 120.400 -0.431 0.000 2.059 224 K HA -0.273 4.046 4.320 -0.000 0.000 0.212 224 K C 2.138 178.680 176.600 -0.097 0.000 1.050 224 K CA 1.791 57.967 56.287 -0.185 0.000 0.927 224 K CB -0.241 32.216 32.500 -0.072 0.000 0.714 224 K HN 0.061 nan 8.250 nan 0.000 0.447 225 L N 1.418 122.573 121.223 -0.113 0.000 2.056 225 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 225 L C 2.451 179.313 176.870 -0.013 0.000 1.078 225 L CA 1.853 56.662 54.840 -0.053 0.000 0.749 225 L CB -0.799 41.216 42.059 -0.072 0.000 0.901 225 L HN 0.352 nan 8.230 nan 0.000 0.433 226 Q N -0.576 119.175 119.800 -0.083 0.000 2.084 226 Q HA -0.210 4.129 4.340 -0.000 0.000 0.202 226 Q C 2.113 178.252 176.000 0.233 0.000 0.978 226 Q CA 2.100 57.919 55.803 0.026 0.000 0.844 226 Q CB -0.569 28.122 28.738 -0.079 0.000 0.898 226 Q HN 0.609 nan 8.270 nan 0.000 0.426 227 F N -0.689 119.292 119.950 0.053 0.000 2.186 227 F HA -0.162 4.365 4.527 -0.000 0.000 0.299 227 F C 2.062 177.894 175.800 0.054 0.000 1.090 227 F CA 0.154 58.181 58.000 0.045 0.000 1.307 227 F CB -0.034 38.984 39.000 0.031 0.000 1.019 227 F HN 0.129 nan 8.300 nan 0.000 0.489 228 L N -0.292 121.080 121.223 0.248 0.000 2.017 228 L HA -0.283 4.057 4.340 -0.000 0.000 0.208 228 L C 2.542 179.523 176.870 0.185 0.000 1.073 228 L CA 1.668 56.612 54.840 0.174 0.000 0.745 228 L CB -0.777 41.358 42.059 0.126 0.000 0.894 228 L HN 0.196 nan 8.230 nan 0.000 0.432 229 H N 0.571 119.687 119.070 0.077 0.000 2.353 229 H HA -0.225 4.331 4.556 -0.000 0.000 0.298 229 H C 1.848 177.235 175.328 0.097 0.000 1.103 229 H CA 2.115 58.201 56.048 0.064 0.000 1.293 229 H CB -0.117 29.660 29.762 0.026 0.000 1.372 229 H HN 0.323 nan 8.280 nan 0.000 0.501 230 D N 0.391 120.850 120.400 0.098 0.000 2.133 230 D HA -0.161 4.479 4.640 -0.000 0.000 0.195 230 D C 2.064 178.363 176.300 -0.000 0.000 0.997 230 D CA 1.495 55.512 54.000 0.028 0.000 0.840 230 D CB -0.309 40.545 40.800 0.091 0.000 0.947 230 D HN 0.639 nan 8.370 nan 0.000 0.452 231 E N 0.227 120.450 120.200 0.039 0.000 2.118 231 E HA -0.123 4.227 4.350 -0.000 0.000 0.195 231 E C 2.314 178.934 176.600 0.034 0.000 0.992 231 E CA 0.678 57.098 56.400 0.033 0.000 0.804 231 E CB 0.082 29.817 29.700 0.058 0.000 0.741 231 E HN 0.133 nan 8.360 nan 0.000 0.458 232 V N 1.785 121.727 119.914 0.047 0.000 2.261 232 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 232 V C 2.285 178.401 176.094 0.037 0.000 1.047 232 V CA 1.272 63.619 62.300 0.078 0.000 1.015 232 V CB -0.482 31.443 31.823 0.169 0.000 0.642 232 V HN 0.255 nan 8.190 nan 0.000 0.446 233 I N 0.375 120.919 120.570 -0.044 0.000 2.143 233 I HA -0.314 3.856 4.170 -0.000 0.000 0.245 233 I C 2.538 178.658 176.117 0.006 0.000 1.068 233 I CA 1.910 63.203 61.300 -0.012 0.000 1.326 233 I CB -1.413 36.540 38.000 -0.078 0.000 1.028 233 I HN 0.482 nan 8.210 nan 0.000 0.412 234 E N 0.610 120.803 120.200 -0.012 0.000 2.051 234 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 234 E C 2.355 178.936 176.600 -0.032 0.000 0.991 234 E CA 1.412 57.800 56.400 -0.021 0.000 0.799 234 E CB -0.171 29.514 29.700 -0.025 0.000 0.748 234 E HN 0.524 nan 8.360 nan 0.000 0.449 235 A N 1.304 124.110 122.820 -0.023 0.000 1.908 235 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 235 A C 2.305 179.864 177.584 -0.042 0.000 1.181 235 A CA 2.168 54.181 52.037 -0.041 0.000 0.627 235 A CB -0.848 18.143 19.000 -0.014 0.000 0.818 235 A HN 0.355 nan 8.150 nan 0.000 0.445 236 S N -0.146 115.549 115.700 -0.009 0.000 2.419 236 S HA -0.190 4.280 4.470 -0.000 0.000 0.233 236 S C 1.895 176.511 174.600 0.028 0.000 1.016 236 S CA 1.307 59.516 58.200 0.015 0.000 0.974 236 S CB -0.465 62.764 63.200 0.048 0.000 0.786 236 S HN 0.636 nan 8.310 nan 0.000 0.492 237 R N 0.392 120.891 120.500 -0.001 0.000 2.189 237 R HA 0.248 4.588 4.340 -0.000 0.000 0.218 237 R C 2.120 178.375 176.300 -0.074 0.000 1.074 237 R CA 1.106 57.201 56.100 -0.008 0.000 0.991 237 R CB -0.559 29.736 30.300 -0.008 0.000 0.883 237 R HN 0.468 nan 8.270 nan 0.000 0.457 238 I N -0.012 120.450 120.570 -0.179 0.000 2.118 238 I HA -0.303 3.867 4.170 -0.000 0.000 0.241 238 I C 1.139 176.966 176.117 -0.484 0.000 1.070 238 I CA 1.759 62.809 61.300 -0.416 0.000 1.327 238 I CB -0.100 37.503 38.000 -0.662 0.000 1.034 238 I HN 0.093 nan 8.210 nan 0.000 0.405 239 F N 0.161 120.115 119.950 0.007 0.000 2.654 239 F HA 0.463 4.989 4.527 -0.000 0.000 0.303 239 F C 0.768 176.589 175.800 0.034 0.000 1.099 239 F CA 0.025 58.033 58.000 0.014 0.000 1.270 239 F CB 0.648 39.650 39.000 0.003 0.000 1.024 239 F HN 0.049 nan 8.300 nan 0.000 0.548 240 G N 0.807 109.694 108.800 0.145 0.000 3.400 240 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.679 240 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.679 240 G C 0.511 175.495 174.900 0.140 0.000 1.239 240 G CA -0.288 44.892 45.100 0.132 0.000 1.049 240 G HN 0.243 nan 8.290 nan 0.000 0.539 241 S N 1.928 117.703 115.700 0.125 0.000 2.368 241 S HA -0.093 4.376 4.470 -0.000 0.000 0.225 241 S C 2.435 177.149 174.600 0.189 0.000 1.030 241 S CA 1.663 59.950 58.200 0.145 0.000 0.999 241 S CB -0.301 62.980 63.200 0.136 0.000 0.844 241 S HN 0.831 nan 8.310 nan 0.000 0.459 242 L N 1.253 122.593 121.223 0.194 0.000 2.083 242 L HA -0.057 4.283 4.340 -0.000 0.000 0.209 242 L C 2.921 179.993 176.870 0.338 0.000 1.083 242 L CA 1.383 56.371 54.840 0.246 0.000 0.752 242 L CB -0.671 41.514 42.059 0.211 0.000 0.899 242 L HN 0.361 nan 8.230 nan 0.000 0.433 243 S N -0.903 114.945 115.700 0.247 0.000 2.362 243 S HA -0.103 4.367 4.470 -0.000 0.000 0.221 243 S C 2.160 176.914 174.600 0.257 0.000 1.032 243 S CA 1.217 59.547 58.200 0.218 0.000 0.973 243 S CB -0.012 63.268 63.200 0.133 0.000 0.849 243 S HN 0.325 nan 8.310 nan 0.000 0.465 244 S N 2.609 118.430 115.700 0.201 0.000 2.419 244 S HA -0.067 4.403 4.470 -0.000 0.000 0.233 244 S C 1.647 176.314 174.600 0.112 0.000 1.016 244 S CA 0.754 59.038 58.200 0.140 0.000 0.974 244 S CB -0.460 62.804 63.200 0.107 0.000 0.786 244 S HN 0.419 nan 8.310 nan 0.000 0.492 245 N N 0.964 119.776 118.700 0.186 0.000 2.137 245 N HA -0.111 4.629 4.740 -0.000 0.000 0.190 245 N C 1.346 176.910 175.510 0.090 0.000 1.017 245 N CA 1.304 54.460 53.050 0.177 0.000 0.859 245 N CB -0.533 38.083 38.487 0.215 0.000 1.002 245 N HN 0.493 nan 8.380 nan 0.000 0.428 246 Y N 0.901 121.236 120.300 0.059 0.000 2.114 246 Y HA -0.128 4.422 4.550 -0.000 0.000 0.284 246 Y C 2.539 178.412 175.900 -0.044 0.000 1.143 246 Y CA 0.888 58.991 58.100 0.004 0.000 1.135 246 Y CB -0.807 37.653 38.460 -0.001 0.000 0.980 246 Y HN -0.168 nan 8.280 nan 0.000 0.499 247 V N 0.096 120.080 119.914 0.117 0.000 2.343 247 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 247 V C 2.262 178.330 176.094 -0.044 0.000 1.051 247 V CA 1.764 64.064 62.300 0.001 0.000 1.036 247 V CB -0.834 30.967 31.823 -0.037 0.000 0.654 247 V HN 0.385 nan 8.190 nan 0.000 0.451 248 L N -0.524 120.644 121.223 -0.092 0.000 2.093 248 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 248 L C 2.626 179.530 176.870 0.057 0.000 1.085 248 L CA 1.750 56.505 54.840 -0.141 0.000 0.755 248 L CB -0.934 40.776 42.059 -0.582 0.000 0.904 248 L HN 0.330 nan 8.230 nan 0.000 0.435 249 T N -0.456 114.139 114.554 0.069 0.000 2.708 249 T HA -0.247 4.103 4.350 -0.000 0.000 0.266 249 T C 1.892 176.510 174.700 -0.137 0.000 1.037 249 T CA 1.619 63.755 62.100 0.060 0.000 1.146 249 T CB -0.107 68.720 68.868 -0.069 0.000 0.865 249 T HN 0.243 nan 8.240 nan 0.000 0.435 250 K N -0.042 120.277 120.400 -0.136 0.000 2.044 250 K HA -0.203 4.117 4.320 -0.000 0.000 0.210 250 K C 2.191 178.734 176.600 -0.095 0.000 1.049 250 K CA 1.511 57.711 56.287 -0.146 0.000 0.927 250 K CB -0.397 32.064 32.500 -0.065 0.000 0.713 250 K HN 0.365 nan 8.250 nan 0.000 0.443 251 Y N -0.184 119.993 120.300 -0.205 0.000 2.181 251 Y HA -0.142 4.407 4.550 -0.000 0.000 0.288 251 Y C 1.444 177.176 175.900 -0.280 0.000 1.146 251 Y CA 1.742 59.665 58.100 -0.296 0.000 1.164 251 Y CB -0.107 38.077 38.460 -0.461 0.000 0.982 251 Y HN 0.088 nan 8.280 nan 0.000 0.515 252 F N -1.234 118.651 119.950 -0.107 0.000 2.505 252 F HA -0.026 4.501 4.527 -0.000 0.000 0.289 252 F C 2.019 177.740 175.800 -0.131 0.000 1.101 252 F CA 0.270 58.185 58.000 -0.142 0.000 1.446 252 F CB 0.186 39.217 39.000 0.051 0.000 1.123 252 F HN -0.063 nan 8.300 nan 0.000 0.564 253 Q N -0.416 119.392 119.800 0.014 0.000 2.352 253 Q HA 0.256 4.596 4.340 -0.000 0.000 0.212 253 Q C 1.681 177.576 176.000 -0.175 0.000 0.888 253 Q CA 0.862 56.606 55.803 -0.098 0.000 0.934 253 Q CB 0.786 29.371 28.738 -0.255 0.000 1.093 253 Q HN 0.460 nan 8.270 nan 0.000 0.523 254 G N 1.264 109.940 108.800 -0.207 0.000 2.157 254 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.248 254 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.248 254 G C -0.185 174.721 174.900 0.010 0.000 0.979 254 G CA 0.641 45.696 45.100 -0.076 0.000 0.650 254 G HN 0.388 nan 8.290 nan 0.000 0.529 255 Y N -0.768 119.547 120.300 0.025 0.000 2.570 255 Y HA 0.787 5.337 4.550 -0.000 0.000 0.345 255 Y C -0.298 175.603 175.900 0.003 0.000 1.014 255 Y CA -2.013 56.098 58.100 0.017 0.000 1.063 255 Y CB 0.945 39.422 38.460 0.027 0.000 1.272 255 Y HN 0.066 nan 8.280 nan 0.000 0.477 256 D N 1.089 121.600 120.400 0.185 0.000 2.255 256 D HA 0.363 5.003 4.640 -0.000 0.000 0.249 256 D C -0.318 176.063 176.300 0.136 0.000 1.078 256 D CA -0.364 53.689 54.000 0.089 0.000 0.896 256 D CB 0.954 41.791 40.800 0.061 0.000 1.194 256 D HN 0.753 nan 8.370 nan 0.000 0.429 257 L N 3.355 124.628 121.223 0.084 0.000 3.066 257 L HA 0.343 4.683 4.340 -0.000 0.000 0.265 257 L C 1.315 178.318 176.870 0.221 0.000 1.232 257 L CA -0.046 54.864 54.840 0.116 0.000 1.031 257 L CB -0.390 41.655 42.059 -0.023 0.000 1.379 257 L HN 0.843 nan 8.230 nan 0.000 0.563 258 G N 0.640 109.494 108.800 0.090 0.000 2.591 258 G HA2 -0.345 3.614 3.960 -0.000 0.000 0.298 258 G HA3 -0.345 3.614 3.960 -0.000 0.000 0.298 258 G C -0.554 174.225 174.900 -0.202 0.000 1.195 258 G CA 0.244 45.351 45.100 0.011 0.000 0.989 258 G HN 0.180 nan 8.290 nan 0.000 0.551 259 Y N 1.575 121.923 120.300 0.081 0.000 2.536 259 Y HA 0.637 5.187 4.550 -0.000 0.000 0.347 259 Y C -1.788 173.917 175.900 -0.324 0.000 1.000 259 Y CA -1.585 56.410 58.100 -0.176 0.000 1.051 259 Y CB 2.193 40.624 38.460 -0.048 0.000 1.259 259 Y HN 0.498 nan 8.280 nan 0.000 0.468 260 P HA 0.215 nan 4.420 nan 0.000 0.279 260 P C -1.071 176.031 177.300 -0.330 0.000 1.282 260 P CA -0.665 62.245 63.100 -0.317 0.000 0.788 260 P CB 0.972 32.456 31.700 -0.360 0.000 1.139 261 R N 0.451 120.612 120.500 -0.564 0.000 2.310 261 R HA 0.449 4.788 4.340 -0.000 0.000 0.324 261 R C -2.491 173.500 176.300 -0.514 0.000 0.955 261 R CA -2.136 53.501 56.100 -0.772 0.000 0.830 261 R CB 0.408 30.002 30.300 -1.178 0.000 1.154 261 R HN 0.260 nan 8.270 nan 0.000 0.458 262 P HA 0.007 nan 4.420 nan 0.000 0.264 262 P C -2.100 174.865 177.300 -0.558 0.000 1.183 262 P CA -0.709 61.928 63.100 -0.771 0.000 0.763 262 P CB 0.532 31.879 31.700 -0.589 0.000 0.807 263 P HA 0.126 nan 4.420 nan 0.000 0.256 263 P C -0.198 176.649 177.300 -0.755 0.000 1.384 263 P CA 0.412 62.966 63.100 -0.910 0.000 0.879 263 P CB 0.228 31.735 31.700 -0.321 0.000 1.403 264 I N 1.286 121.541 120.570 -0.526 0.000 2.278 264 I HA 0.179 4.348 4.170 -0.000 0.000 0.296 264 I C 0.466 176.377 176.117 -0.344 0.000 1.121 264 I CA -0.957 60.173 61.300 -0.284 0.000 1.267 264 I CB -1.371 36.556 38.000 -0.121 0.000 1.447 264 I HN -0.182 nan 8.210 nan 0.000 0.509 265 F N 7.219 127.146 119.950 -0.038 0.000 2.399 265 F HA 0.359 4.886 4.527 -0.000 0.000 0.342 265 F C -1.525 174.249 175.800 -0.044 0.000 1.106 265 F CA -2.065 55.909 58.000 -0.044 0.000 1.196 265 F CB 0.002 38.983 39.000 -0.031 0.000 1.163 265 F HN 0.301 nan 8.300 nan 0.000 0.547 266 P HA 0.026 nan 4.420 nan 0.000 0.268 266 P C -0.321 177.008 177.300 0.049 0.000 1.208 266 P CA -0.142 62.990 63.100 0.054 0.000 0.777 266 P CB 0.482 32.258 31.700 0.127 0.000 0.875 267 L N 2.179 123.398 121.223 -0.006 0.000 2.485 267 L HA 0.064 4.404 4.340 -0.000 0.000 0.275 267 L C 1.243 178.060 176.870 -0.088 0.000 1.207 267 L CA 0.002 54.803 54.840 -0.065 0.000 0.855 267 L CB -0.126 41.876 42.059 -0.095 0.000 1.114 267 L HN 0.510 nan 8.230 nan 0.000 0.485 268 D N 0.611 120.927 120.400 -0.140 0.000 2.411 268 D HA 0.020 4.660 4.640 -0.000 0.000 0.251 268 D C 0.496 176.706 176.300 -0.149 0.000 1.201 268 D CA -0.530 53.397 54.000 -0.122 0.000 0.996 268 D CB 0.692 41.421 40.800 -0.119 0.000 1.101 268 D HN 0.359 nan 8.370 nan 0.000 0.504 269 D N -0.528 119.805 120.400 -0.111 0.000 2.116 269 D HA -0.195 4.445 4.640 -0.000 0.000 0.193 269 D C 1.555 177.774 176.300 -0.134 0.000 0.998 269 D CA 1.457 55.395 54.000 -0.103 0.000 0.836 269 D CB -0.132 40.626 40.800 -0.071 0.000 0.951 269 D HN 0.622 nan 8.370 nan 0.000 0.449 270 E N 1.123 121.235 120.200 -0.146 0.000 2.085 270 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 270 E C 1.842 178.285 176.600 -0.262 0.000 0.994 270 E CA 1.272 57.576 56.400 -0.159 0.000 0.801 270 E CB -0.064 29.558 29.700 -0.131 0.000 0.743 270 E HN 0.339 nan 8.360 nan 0.000 0.453 271 E N -0.033 119.901 120.200 -0.444 0.000 2.047 271 E HA -0.215 4.134 4.350 -0.000 0.000 0.191 271 E C 2.091 178.404 176.600 -0.479 0.000 0.987 271 E CA 1.215 57.062 56.400 -0.922 0.000 0.799 271 E CB -0.172 28.840 29.700 -1.145 0.000 0.752 271 E HN 0.412 nan 8.360 nan 0.000 0.449 272 E N 1.196 121.221 120.200 -0.292 0.000 2.085 272 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 272 E C 2.208 178.713 176.600 -0.159 0.000 0.994 272 E CA 1.086 57.379 56.400 -0.179 0.000 0.801 272 E CB 0.050 29.663 29.700 -0.145 0.000 0.743 272 E HN 0.030 nan 8.360 nan 0.000 0.453 273 R N 0.013 120.425 120.500 -0.146 0.000 2.075 273 R HA -0.130 4.210 4.340 -0.000 0.000 0.232 273 R C 2.432 178.681 176.300 -0.086 0.000 1.126 273 R CA 1.730 57.761 56.100 -0.116 0.000 0.963 273 R CB -0.069 30.177 30.300 -0.089 0.000 0.858 273 R HN 0.311 nan 8.270 nan 0.000 0.435 274 Q N 0.224 119.997 119.800 -0.045 0.000 2.124 274 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 274 Q C 2.113 178.159 176.000 0.077 0.000 0.977 274 Q CA 1.312 57.149 55.803 0.055 0.000 0.850 274 Q CB -0.084 28.774 28.738 0.199 0.000 0.901 274 Q HN 0.211 nan 8.270 nan 0.000 0.429 275 L N 1.299 122.579 121.223 0.096 0.000 2.017 275 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 275 L C 2.100 178.880 176.870 -0.150 0.000 1.073 275 L CA 1.616 56.480 54.840 0.041 0.000 0.745 275 L CB -0.606 41.487 42.059 0.058 0.000 0.894 275 L HN 0.329 nan 8.230 nan 0.000 0.432 276 I N -2.734 117.667 120.570 -0.281 0.000 2.394 276 I HA -0.215 3.955 4.170 -0.000 0.000 0.251 276 I C 2.397 178.311 176.117 -0.338 0.000 1.136 276 I CA 1.575 62.546 61.300 -0.548 0.000 1.425 276 I CB -0.823 36.708 38.000 -0.781 0.000 1.079 276 I HN 0.229 nan 8.210 nan 0.000 0.425 277 K N 1.696 121.991 120.400 -0.176 0.000 2.152 277 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 277 K C 2.103 178.668 176.600 -0.058 0.000 1.048 277 K CA 1.287 57.521 56.287 -0.088 0.000 0.933 277 K CB 0.026 32.498 32.500 -0.047 0.000 0.721 277 K HN 0.170 nan 8.250 nan 0.000 0.447 278 K N -0.171 120.194 120.400 -0.059 0.000 2.366 278 K HA -0.003 4.317 4.320 -0.000 0.000 0.198 278 K C 1.555 178.151 176.600 -0.005 0.000 1.044 278 K CA 1.169 57.441 56.287 -0.026 0.000 0.973 278 K CB 0.527 33.012 32.500 -0.024 0.000 0.767 278 K HN 0.274 nan 8.250 nan 0.000 0.475 279 V N -1.967 117.925 119.914 -0.037 0.000 3.477 279 V HA 0.102 4.222 4.120 -0.000 0.000 0.297 279 V C 1.824 178.007 176.094 0.147 0.000 1.433 279 V CA 0.350 62.695 62.300 0.074 0.000 1.052 279 V CB 0.198 32.092 31.823 0.118 0.000 0.895 279 V HN 0.186 nan 8.190 nan 0.000 0.438 280 E N 2.413 122.647 120.200 0.056 0.000 2.150 280 E HA -0.076 4.274 4.350 -0.000 0.000 0.193 280 E C 2.065 178.755 176.600 0.150 0.000 0.985 280 E CA 1.766 58.254 56.400 0.147 0.000 0.814 280 E CB -0.698 29.046 29.700 0.073 0.000 0.752 280 E HN 0.518 nan 8.360 nan 0.000 0.466 281 G N 1.451 110.315 108.800 0.107 0.000 2.408 281 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.217 281 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.217 281 G C 1.601 176.577 174.900 0.128 0.000 1.150 281 G CA 0.954 46.113 45.100 0.098 0.000 0.776 281 G HN 0.259 nan 8.290 nan 0.000 0.542 282 I N -0.067 120.603 120.570 0.167 0.000 2.252 282 I HA -0.078 4.092 4.170 -0.000 0.000 0.245 282 I C 2.773 179.038 176.117 0.246 0.000 1.102 282 I CA 0.911 62.328 61.300 0.195 0.000 1.385 282 I CB -0.191 37.940 38.000 0.220 0.000 1.064 282 I HN 0.079 nan 8.210 nan 0.000 0.414 283 R N 1.281 121.999 120.500 0.363 0.000 2.080 283 R HA -0.227 4.113 4.340 -0.000 0.000 0.236 283 R C 2.416 178.834 176.300 0.197 0.000 1.137 283 R CA 1.821 58.159 56.100 0.396 0.000 0.943 283 R CB -0.392 30.134 30.300 0.377 0.000 0.846 283 R HN 0.352 nan 8.270 nan 0.000 0.431 284 A N 1.367 124.278 122.820 0.151 0.000 1.884 284 A HA -0.284 4.036 4.320 -0.000 0.000 0.219 284 A C 2.151 179.784 177.584 0.081 0.000 1.197 284 A CA 2.075 54.169 52.037 0.095 0.000 0.637 284 A CB -0.672 18.377 19.000 0.082 0.000 0.827 284 A HN 0.433 nan 8.150 nan 0.000 0.450 285 K N -0.745 119.708 120.400 0.088 0.000 2.063 285 K HA -0.099 4.221 4.320 -0.000 0.000 0.208 285 K C 1.902 178.537 176.600 0.057 0.000 1.048 285 K CA 1.544 57.871 56.287 0.068 0.000 0.928 285 K CB -0.330 32.213 32.500 0.071 0.000 0.713 285 K HN 0.526 nan 8.250 nan 0.000 0.442 286 L N 0.049 121.313 121.223 0.068 0.000 2.093 286 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 286 L C 2.221 179.111 176.870 0.034 0.000 1.085 286 L CA 0.629 55.494 54.840 0.041 0.000 0.755 286 L CB -0.306 41.770 42.059 0.029 0.000 0.904 286 L HN 0.009 nan 8.230 nan 0.000 0.435 287 V N 0.035 119.979 119.914 0.050 0.000 2.295 287 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 287 V C 2.560 178.670 176.094 0.026 0.000 1.049 287 V CA 2.075 64.396 62.300 0.035 0.000 1.024 287 V CB -0.569 31.276 31.823 0.037 0.000 0.648 287 V HN 0.567 nan 8.190 nan 0.000 0.447 288 E N 0.379 120.597 120.200 0.030 0.000 2.118 288 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 288 E C 1.948 178.558 176.600 0.017 0.000 0.992 288 E CA 1.412 57.826 56.400 0.023 0.000 0.804 288 E CB -0.150 29.567 29.700 0.028 0.000 0.741 288 E HN 0.604 nan 8.360 nan 0.000 0.458 289 L N 0.647 121.879 121.223 0.016 0.000 2.610 289 L HA 0.039 4.379 4.340 -0.000 0.000 0.232 289 L C 0.714 177.584 176.870 0.001 0.000 1.149 289 L CA 0.432 55.276 54.840 0.007 0.000 0.872 289 L CB -0.137 41.925 42.059 0.005 0.000 0.992 289 L HN 0.078 nan 8.230 nan 0.000 0.447 290 K N -1.519 118.883 120.400 0.004 0.000 3.130 290 K HA -0.256 4.063 4.320 -0.000 0.000 0.282 290 K C 1.009 177.604 176.600 -0.007 0.000 1.145 290 K CA 0.955 57.242 56.287 -0.000 0.000 0.831 290 K CB -2.268 30.231 32.500 -0.002 0.000 1.226 290 K HN 0.390 nan 8.250 nan 0.000 0.478 291 I N 0.600 121.163 120.570 -0.011 0.000 2.286 291 I HA -0.111 4.059 4.170 -0.000 0.000 0.245 291 I C 1.171 177.276 176.117 -0.021 0.000 1.104 291 I CA 0.964 62.249 61.300 -0.024 0.000 1.397 291 I CB 0.060 38.037 38.000 -0.038 0.000 1.072 291 I HN 0.112 nan 8.210 nan 0.000 0.417 292 L N 0.893 122.113 121.223 -0.006 0.000 2.295 292 L HA 0.260 4.600 4.340 -0.000 0.000 0.285 292 L C 1.203 178.080 176.870 0.012 0.000 1.035 292 L CA -0.493 54.351 54.840 0.008 0.000 0.806 292 L CB 1.476 43.554 42.059 0.033 0.000 1.214 292 L HN -0.030 nan 8.230 nan 0.000 0.426 293 K N 1.364 121.771 120.400 0.011 0.000 2.103 293 K HA -0.068 4.252 4.320 -0.000 0.000 0.204 293 K C 0.518 177.124 176.600 0.009 0.000 1.052 293 K CA 0.636 56.928 56.287 0.009 0.000 0.945 293 K CB 0.151 32.656 32.500 0.009 0.000 0.722 293 K HN 0.769 nan 8.250 nan 0.000 0.443 294 E N 0.000 120.205 120.200 0.008 0.000 2.725 294 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 294 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 294 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 294 E HN 0.000 nan 8.360 nan 0.000 0.440