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_A 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 0.000 177.326 177.300 0.044 0.000 1.155 2 P CA 0.000 63.127 63.100 0.046 0.000 0.800 2 P CB 0.000 31.718 31.700 0.030 0.000 0.726 3 E N -0.056 120.187 120.200 0.072 0.000 2.336 3 E HA 0.617 4.968 4.350 0.001 0.000 0.267 3 E C -0.637 175.934 176.600 -0.049 0.000 0.906 3 E CA -0.989 55.414 56.400 0.006 0.000 0.781 3 E CB 1.786 31.487 29.700 0.000 0.000 1.261 3 E HN 0.229 nan 8.360 nan 0.000 0.436 4 I N 2.606 123.118 120.570 -0.097 0.000 2.330 4 I HA 0.373 4.543 4.170 0.001 0.000 0.289 4 I C -0.320 175.688 176.117 -0.181 0.000 1.001 4 I CA -0.343 60.876 61.300 -0.135 0.000 1.193 4 I CB 0.531 38.456 38.000 -0.125 0.000 1.345 4 I HN 0.453 nan 8.210 nan 0.000 0.461 5 I N 5.234 125.654 120.570 -0.250 0.000 2.441 5 I HA 0.290 4.461 4.170 0.001 0.000 0.295 5 I C 0.214 176.202 176.117 -0.214 0.000 0.994 5 I CA -0.397 60.737 61.300 -0.276 0.000 1.144 5 I CB 2.108 39.834 38.000 -0.458 0.000 1.314 5 I HN 0.442 nan 8.210 nan 0.000 0.445 6 T N 7.216 121.677 114.554 -0.155 0.000 2.749 6 T HA 0.309 4.659 4.350 0.001 0.000 0.287 6 T C -2.489 172.183 174.700 -0.046 0.000 0.970 6 T CA -1.281 60.751 62.100 -0.112 0.000 0.980 6 T CB 1.112 69.909 68.868 -0.119 0.000 0.924 6 T HN 0.334 nan 8.240 nan 0.000 0.456 7 P HA 0.293 nan 4.420 nan 0.000 0.280 7 P C -0.179 177.169 177.300 0.079 0.000 1.386 7 P CA -0.441 62.729 63.100 0.117 0.000 0.899 7 P CB 0.118 31.888 31.700 0.116 0.000 1.098 8 I N 4.559 125.161 120.570 0.055 0.000 2.588 8 I HA 0.118 4.288 4.170 0.001 0.000 0.283 8 I C 0.588 176.757 176.117 0.087 0.000 1.119 8 I CA -0.747 60.587 61.300 0.055 0.000 1.419 8 I CB 0.464 38.463 38.000 -0.003 0.000 1.394 8 I HN 0.203 nan 8.210 nan 0.000 0.562 9 I N 6.418 127.055 120.570 0.113 0.000 2.752 9 I HA -0.044 4.127 4.170 0.001 0.000 0.287 9 I C 0.395 176.507 176.117 -0.007 0.000 1.188 9 I CA 0.637 61.928 61.300 -0.015 0.000 1.427 9 I CB 0.353 38.194 38.000 -0.265 0.000 1.365 9 I HN 0.545 nan 8.210 nan 0.000 0.585 10 T N 7.591 122.138 114.554 -0.011 0.000 2.738 10 T HA 0.300 4.651 4.350 0.001 0.000 0.298 10 T C -2.392 172.193 174.700 -0.191 0.000 0.962 10 T CA -1.211 60.801 62.100 -0.147 0.000 0.972 10 T CB 0.718 69.451 68.868 -0.225 0.000 0.928 10 T HN 0.333 nan 8.240 nan 0.000 0.474 11 P HA 0.435 nan 4.420 nan 0.000 0.286 11 P C -1.023 176.173 177.300 -0.172 0.000 1.269 11 P CA -0.530 62.587 63.100 0.029 0.000 0.787 11 P CB 0.409 32.129 31.700 0.033 0.000 0.920 12 F N 0.520 120.611 119.950 0.234 0.000 2.492 12 F HA 0.385 4.912 4.527 0.001 0.000 0.327 12 F C 1.599 177.543 175.800 0.241 0.000 1.079 12 F CA -0.340 57.773 58.000 0.188 0.000 0.967 12 F CB 1.110 40.202 39.000 0.154 0.000 1.169 12 F HN 0.211 nan 8.300 nan 0.000 0.472 13 T N -1.482 113.290 114.554 0.362 0.000 2.701 13 T HA 0.113 4.463 4.350 0.001 0.000 0.303 13 T C 1.265 176.166 174.700 0.335 0.000 1.030 13 T CA -0.628 61.669 62.100 0.328 0.000 1.010 13 T CB 0.748 69.732 68.868 0.194 0.000 1.007 13 T HN 0.677 nan 8.240 nan 0.000 0.532 14 K N 0.561 121.102 120.400 0.234 0.000 2.063 14 K HA -0.150 4.170 4.320 0.001 0.000 0.208 14 K C 1.330 177.853 176.600 -0.128 0.000 1.048 14 K CA 1.899 58.103 56.287 -0.139 0.000 0.928 14 K CB -0.388 32.089 32.500 -0.038 0.000 0.713 14 K HN 0.856 nan 8.250 nan 0.000 0.442 15 D N -0.379 120.017 120.400 -0.007 0.000 2.413 15 D HA -0.054 4.587 4.640 0.001 0.000 0.237 15 D C -0.195 176.121 176.300 0.028 0.000 1.171 15 D CA -0.045 53.952 54.000 -0.006 0.000 0.839 15 D CB -0.522 40.285 40.800 0.012 0.000 0.950 15 D HN 0.034 nan 8.370 nan 0.000 0.499 16 N N 0.183 118.917 118.700 0.056 0.000 2.776 16 N HA -0.190 4.551 4.740 0.001 0.000 0.249 16 N C -1.020 174.602 175.510 0.186 0.000 1.111 16 N CA 0.428 53.518 53.050 0.068 0.000 0.711 16 N CB -0.994 37.464 38.487 -0.049 0.000 1.065 16 N HN 0.472 nan 8.380 nan 0.000 0.556 17 R N -0.191 120.454 120.500 0.243 0.000 2.828 17 R HA 0.565 4.906 4.340 0.001 0.000 0.264 17 R C 0.420 176.892 176.300 0.287 0.000 1.022 17 R CA -0.976 55.273 56.100 0.248 0.000 1.021 17 R CB 1.023 31.407 30.300 0.139 0.000 1.163 17 R HN 0.132 nan 8.270 nan 0.000 0.494 18 I N 1.534 122.194 120.570 0.151 0.000 2.598 18 I HA -0.088 4.083 4.170 0.001 0.000 0.284 18 I C 0.306 176.414 176.117 -0.015 0.000 1.140 18 I CA 0.414 61.670 61.300 -0.073 0.000 1.420 18 I CB 0.302 38.238 38.000 -0.106 0.000 1.387 18 I HN 0.372 nan 8.210 nan 0.000 0.553 19 D N 7.661 128.043 120.400 -0.031 0.000 2.453 19 D HA 0.050 4.690 4.640 0.001 0.000 0.223 19 D C 0.970 177.262 176.300 -0.013 0.000 1.183 19 D CA -0.005 54.004 54.000 0.014 0.000 0.933 19 D CB 0.677 41.505 40.800 0.045 0.000 1.038 19 D HN 0.443 nan 8.370 nan 0.000 0.513 20 K N 1.768 122.164 120.400 -0.007 0.000 2.147 20 K HA -0.120 4.200 4.320 0.001 0.000 0.205 20 K C 1.382 177.974 176.600 -0.013 0.000 1.049 20 K CA 0.757 57.036 56.287 -0.013 0.000 0.936 20 K CB 0.455 32.954 32.500 -0.001 0.000 0.722 20 K HN 0.312 nan 8.250 nan 0.000 0.446 21 E N 1.095 121.290 120.200 -0.007 0.000 2.107 21 E HA -0.092 4.259 4.350 0.001 0.000 0.191 21 E C 1.764 178.347 176.600 -0.029 0.000 0.982 21 E CA 0.995 57.386 56.400 -0.016 0.000 0.809 21 E CB 0.047 29.742 29.700 -0.008 0.000 0.756 21 E HN 0.249 nan 8.360 nan 0.000 0.459 22 K N 0.478 120.869 120.400 -0.016 0.000 2.097 22 K HA -0.119 4.201 4.320 0.001 0.000 0.206 22 K C 2.124 178.711 176.600 -0.022 0.000 1.049 22 K CA 0.641 56.916 56.287 -0.021 0.000 0.933 22 K CB -0.165 32.344 32.500 0.015 0.000 0.717 22 K HN 0.002 nan 8.250 nan 0.000 0.442 23 L N 1.925 123.142 121.223 -0.011 0.000 2.056 23 L HA -0.156 4.184 4.340 0.001 0.000 0.207 23 L C 1.668 178.535 176.870 -0.004 0.000 1.078 23 L CA 1.814 56.661 54.840 0.012 0.000 0.749 23 L CB -0.233 41.815 42.059 -0.019 0.000 0.901 23 L HN -0.025 nan 8.230 nan 0.000 0.433 24 K N -0.557 119.822 120.400 -0.036 0.000 2.057 24 K HA -0.139 4.181 4.320 0.001 0.000 0.207 24 K C 2.086 178.630 176.600 -0.094 0.000 1.049 24 K CA 1.778 58.031 56.287 -0.057 0.000 0.931 24 K CB -0.291 32.179 32.500 -0.050 0.000 0.714 24 K HN 0.297 nan 8.250 nan 0.000 0.440 25 I N 0.333 120.825 120.570 -0.131 0.000 2.142 25 I HA -0.297 3.873 4.170 0.001 0.000 0.240 25 I C 2.499 178.420 176.117 -0.327 0.000 1.078 25 I CA 1.441 62.591 61.300 -0.251 0.000 1.343 25 I CB -0.285 37.514 38.000 -0.334 0.000 1.046 25 I HN 0.207 nan 8.210 nan 0.000 0.405 26 H N 1.015 119.850 119.070 -0.393 0.000 2.289 26 H HA -0.194 4.362 4.556 0.001 0.000 0.296 26 H C 2.142 177.426 175.328 -0.074 0.000 1.091 26 H CA 1.892 57.826 56.048 -0.190 0.000 1.274 26 H CB -0.388 29.383 29.762 0.015 0.000 1.364 26 H HN 0.319 nan 8.280 nan 0.000 0.490 27 A N 0.534 123.265 122.820 -0.148 0.000 1.883 27 A HA -0.243 4.077 4.320 0.001 0.000 0.217 27 A C 2.426 179.918 177.584 -0.154 0.000 1.186 27 A CA 2.017 53.940 52.037 -0.190 0.000 0.624 27 A CB -0.777 18.154 19.000 -0.116 0.000 0.822 27 A HN 0.731 nan 8.150 nan 0.000 0.444 28 E N -0.164 119.962 120.200 -0.124 0.000 2.051 28 E HA -0.279 4.072 4.350 0.001 0.000 0.192 28 E C 1.955 178.506 176.600 -0.083 0.000 0.991 28 E CA 1.466 57.806 56.400 -0.101 0.000 0.799 28 E CB -0.285 29.358 29.700 -0.095 0.000 0.748 28 E HN 0.611 nan 8.360 nan 0.000 0.449 29 N N 0.372 119.026 118.700 -0.075 0.000 2.104 29 N HA -0.176 4.565 4.740 0.001 0.000 0.190 29 N C 1.952 177.454 175.510 -0.013 0.000 1.024 29 N CA 1.409 54.460 53.050 0.002 0.000 0.853 29 N CB -0.239 38.330 38.487 0.137 0.000 1.008 29 N HN 0.217 nan 8.380 nan 0.000 0.424 30 L N -0.102 121.072 121.223 -0.083 0.000 2.012 30 L HA -0.165 4.176 4.340 0.001 0.000 0.210 30 L C 2.098 178.911 176.870 -0.094 0.000 1.073 30 L CA 0.752 55.522 54.840 -0.117 0.000 0.748 30 L CB -0.490 41.432 42.059 -0.228 0.000 0.891 30 L HN 0.256 nan 8.230 nan 0.000 0.431 31 I N -0.137 120.375 120.570 -0.096 0.000 2.226 31 I HA -0.239 3.932 4.170 0.001 0.000 0.245 31 I C 2.632 178.712 176.117 -0.061 0.000 1.100 31 I CA 1.518 62.770 61.300 -0.081 0.000 1.374 31 I CB -1.083 36.867 38.000 -0.082 0.000 1.057 31 I HN 0.298 nan 8.210 nan 0.000 0.413 32 R N 0.636 121.105 120.500 -0.051 0.000 2.189 32 R HA -0.090 4.250 4.340 0.001 0.000 0.223 32 R C 1.588 177.870 176.300 -0.030 0.000 1.092 32 R CA 0.656 56.734 56.100 -0.036 0.000 0.989 32 R CB -0.076 30.208 30.300 -0.027 0.000 0.876 32 R HN 0.357 nan 8.270 nan 0.000 0.457 33 K N -0.508 119.872 120.400 -0.033 0.000 2.410 33 K HA 0.096 4.416 4.320 0.001 0.000 0.200 33 K C 0.502 177.073 176.600 -0.048 0.000 1.023 33 K CA 0.461 56.730 56.287 -0.032 0.000 1.149 33 K CB 1.125 33.614 32.500 -0.018 0.000 0.859 33 K HN 0.343 nan 8.250 nan 0.000 0.514 34 G N 1.281 110.049 108.800 -0.054 0.000 2.163 34 G HA2 -0.174 3.787 3.960 0.001 0.000 0.213 34 G HA3 -0.174 3.787 3.960 0.001 0.000 0.213 34 G C 0.068 174.926 174.900 -0.071 0.000 0.991 34 G CA -0.619 44.446 45.100 -0.058 0.000 0.653 34 G HN 0.108 nan 8.290 nan 0.000 0.518 35 I N 2.008 122.528 120.570 -0.083 0.000 2.648 35 I HA 0.157 4.328 4.170 0.001 0.000 0.284 35 I C 1.214 177.276 176.117 -0.093 0.000 1.153 35 I CA -0.125 61.115 61.300 -0.099 0.000 1.426 35 I CB 0.640 38.570 38.000 -0.116 0.000 1.381 35 I HN 0.120 nan 8.210 nan 0.000 0.571 36 D N 5.360 125.701 120.400 -0.099 0.000 2.120 36 D HA 0.001 4.641 4.640 0.001 0.000 0.202 36 D C 0.432 176.674 176.300 -0.097 0.000 0.972 36 D CA 1.268 55.215 54.000 -0.087 0.000 0.837 36 D CB 0.628 41.381 40.800 -0.079 0.000 0.989 36 D HN 0.534 nan 8.370 nan 0.000 0.469 37 K N -0.300 120.022 120.400 -0.129 0.000 2.469 37 K HA 0.592 4.912 4.320 0.001 0.000 0.268 37 K C -1.020 175.504 176.600 -0.127 0.000 1.027 37 K CA -0.675 55.537 56.287 -0.125 0.000 0.893 37 K CB 2.369 34.777 32.500 -0.152 0.000 1.460 37 K HN -0.172 nan 8.250 nan 0.000 0.449 38 L N 1.717 122.881 121.223 -0.098 0.000 2.356 38 L HA 0.473 4.813 4.340 0.001 0.000 0.277 38 L C -1.170 175.684 176.870 -0.027 0.000 0.996 38 L CA -0.788 54.007 54.840 -0.075 0.000 0.822 38 L CB 1.182 43.190 42.059 -0.085 0.000 1.256 38 L HN 0.501 nan 8.230 nan 0.000 0.413 39 F N 4.420 124.260 119.950 -0.184 0.000 2.350 39 F HA 0.493 5.021 4.527 0.001 0.000 0.365 39 F C -0.313 175.422 175.800 -0.107 0.000 1.122 39 F CA -0.503 57.384 58.000 -0.189 0.000 1.139 39 F CB 0.971 39.810 39.000 -0.268 0.000 1.220 39 F HN 0.048 nan 8.300 nan 0.000 0.499 40 V N 6.741 126.451 119.914 -0.339 0.000 2.472 40 V HA 0.262 4.383 4.120 0.001 0.000 0.290 40 V C -0.153 175.768 176.094 -0.289 0.000 1.037 40 V CA -0.912 61.263 62.300 -0.207 0.000 0.908 40 V CB 1.392 33.164 31.823 -0.086 0.000 0.985 40 V HN 0.853 nan 8.190 nan 0.000 0.454 41 N N 2.105 120.730 118.700 -0.125 0.000 2.776 41 N HA -0.134 4.606 4.740 0.001 0.000 0.249 41 N C 0.369 175.851 175.510 -0.048 0.000 1.111 41 N CA 1.042 54.057 53.050 -0.058 0.000 0.711 41 N CB -1.145 37.305 38.487 -0.062 0.000 1.065 41 N HN 0.942 nan 8.380 nan 0.000 0.556 42 G N -0.518 108.280 108.800 -0.004 0.000 2.535 42 G HA2 0.343 4.304 3.960 0.001 0.000 0.282 42 G HA3 0.343 4.304 3.960 0.001 0.000 0.282 42 G C 1.075 176.237 174.900 0.437 0.000 1.350 42 G CA 0.486 45.782 45.100 0.327 0.000 1.039 42 G HN 0.091 nan 8.290 nan 0.000 0.509 43 T N 0.000 114.909 114.554 0.590 0.000 2.708 43 T HA -0.131 4.219 4.350 0.001 0.000 0.266 43 T C 2.653 177.543 174.700 0.317 0.000 1.037 43 T CA 2.047 64.424 62.100 0.462 0.000 1.146 43 T CB -0.465 68.747 68.868 0.573 0.000 0.865 43 T HN 0.433 nan 8.240 nan 0.000 0.435 44 T N 0.971 115.692 114.554 0.279 0.000 2.881 44 T HA -0.015 4.335 4.350 0.001 0.000 0.270 44 T C 2.011 176.830 174.700 0.198 0.000 1.068 44 T CA 1.176 63.403 62.100 0.211 0.000 1.131 44 T CB -0.473 68.488 68.868 0.155 0.000 0.871 44 T HN 0.512 nan 8.240 nan 0.000 0.479 45 G N 0.607 109.527 108.800 0.200 0.000 2.985 45 G HA2 0.270 4.231 3.960 0.001 0.000 0.209 45 G HA3 0.270 4.231 3.960 0.001 0.000 0.209 45 G C 0.589 175.636 174.900 0.245 0.000 1.165 45 G CA -0.322 44.884 45.100 0.176 0.000 0.776 45 G HN 0.562 nan 8.290 nan 0.000 0.541 46 L N -0.607 120.776 121.223 0.267 0.000 3.717 46 L HA -0.243 4.098 4.340 0.001 0.000 0.414 46 L C 2.193 179.204 176.870 0.236 0.000 1.228 46 L CA -0.124 54.869 54.840 0.255 0.000 0.918 46 L CB -1.942 40.307 42.059 0.316 0.000 1.865 46 L HN 0.301 nan 8.230 nan 0.000 0.922 47 G N 0.754 109.702 108.800 0.246 0.000 2.513 47 G HA2 -0.229 3.732 3.960 0.001 0.000 0.219 47 G HA3 -0.229 3.732 3.960 0.001 0.000 0.219 47 G C -0.477 174.577 174.900 0.256 0.000 1.160 47 G CA 1.544 46.797 45.100 0.255 0.000 0.767 47 G HN 0.442 nan 8.290 nan 0.000 0.571 48 P HA 0.005 nan 4.420 nan 0.000 0.219 48 P C 1.811 179.144 177.300 0.055 0.000 1.146 48 P CA 1.343 64.466 63.100 0.039 0.000 0.808 48 P CB 0.018 31.495 31.700 -0.373 0.000 0.779 49 S N -1.204 114.535 115.700 0.066 0.000 2.603 49 S HA 0.097 4.568 4.470 0.001 0.000 0.220 49 S C 0.726 175.387 174.600 0.102 0.000 0.967 49 S CA 0.268 58.497 58.200 0.048 0.000 0.920 49 S CB -0.474 62.726 63.200 -0.000 0.000 0.773 49 S HN 0.106 nan 8.310 nan 0.000 0.529 50 L N 2.517 123.834 121.223 0.157 0.000 2.289 50 L HA 0.385 4.726 4.340 0.001 0.000 0.285 50 L C 0.729 177.680 176.870 0.135 0.000 1.049 50 L CA -0.697 54.248 54.840 0.174 0.000 0.804 50 L CB 1.252 43.424 42.059 0.188 0.000 1.195 50 L HN 0.139 nan 8.230 nan 0.000 0.428 51 S N 2.501 118.270 115.700 0.116 0.000 2.596 51 S HA 0.231 4.701 4.470 0.001 0.000 0.260 51 S C -1.864 172.794 174.600 0.097 0.000 1.336 51 S CA -1.014 57.242 58.200 0.094 0.000 0.993 51 S CB 0.606 63.853 63.200 0.078 0.000 0.923 51 S HN 0.432 nan 8.310 nan 0.000 0.567 52 P HA -0.102 nan 4.420 nan 0.000 0.216 52 P C 1.424 178.780 177.300 0.094 0.000 1.150 52 P CA 1.338 64.487 63.100 0.083 0.000 0.837 52 P CB -0.012 31.729 31.700 0.068 0.000 0.786 53 E N 0.538 120.788 120.200 0.082 0.000 2.110 53 E HA -0.199 4.151 4.350 0.001 0.000 0.193 53 E C 1.882 178.531 176.600 0.082 0.000 0.988 53 E CA 1.491 57.938 56.400 0.078 0.000 0.804 53 E CB -0.711 29.029 29.700 0.066 0.000 0.745 53 E HN 0.268 nan 8.360 nan 0.000 0.458 54 E N 0.049 120.305 120.200 0.092 0.000 2.106 54 E HA -0.142 4.209 4.350 0.001 0.000 0.192 54 E C 2.049 178.708 176.600 0.098 0.000 0.984 54 E CA 0.981 57.440 56.400 0.098 0.000 0.806 54 E CB -0.024 29.756 29.700 0.134 0.000 0.750 54 E HN 0.182 nan 8.360 nan 0.000 0.458 55 K N 0.499 120.971 120.400 0.119 0.000 2.063 55 K HA -0.191 4.129 4.320 0.001 0.000 0.208 55 K C 2.222 178.954 176.600 0.221 0.000 1.048 55 K CA 0.942 57.322 56.287 0.155 0.000 0.928 55 K CB -0.230 32.341 32.500 0.119 0.000 0.713 55 K HN 0.057 nan 8.250 nan 0.000 0.442 56 L N 1.960 123.284 121.223 0.169 0.000 2.046 56 L HA -0.181 4.160 4.340 0.001 0.000 0.208 56 L C 1.964 178.798 176.870 -0.060 0.000 1.077 56 L CA 1.765 56.626 54.840 0.035 0.000 0.747 56 L CB -0.284 41.811 42.059 0.059 0.000 0.896 56 L HN 0.153 nan 8.230 nan 0.000 0.432 57 E N -0.755 119.449 120.200 0.006 0.000 2.085 57 E HA -0.239 4.112 4.350 0.001 0.000 0.194 57 E C 1.932 178.514 176.600 -0.030 0.000 0.994 57 E CA 1.260 57.660 56.400 -0.001 0.000 0.801 57 E CB -0.083 29.631 29.700 0.024 0.000 0.743 57 E HN 0.494 nan 8.360 nan 0.000 0.453 58 N N 0.588 119.274 118.700 -0.023 0.000 2.104 58 N HA -0.166 4.574 4.740 0.001 0.000 0.190 58 N C 1.768 177.221 175.510 -0.096 0.000 1.024 58 N CA 0.689 53.715 53.050 -0.040 0.000 0.853 58 N CB -0.275 38.208 38.487 -0.006 0.000 1.008 58 N HN 0.115 nan 8.380 nan 0.000 0.424 59 L N 1.406 122.506 121.223 -0.205 0.000 2.027 59 L HA -0.076 4.265 4.340 0.001 0.000 0.206 59 L C 1.735 178.428 176.870 -0.296 0.000 1.074 59 L CA 1.764 56.335 54.840 -0.448 0.000 0.745 59 L CB -0.471 40.885 42.059 -1.171 0.000 0.898 59 L HN -0.006 nan 8.230 nan 0.000 0.433 60 K N -0.167 120.111 120.400 -0.204 0.000 2.057 60 K HA -0.097 4.224 4.320 0.001 0.000 0.207 60 K C 2.131 178.782 176.600 0.085 0.000 1.049 60 K CA 1.387 57.701 56.287 0.044 0.000 0.931 60 K CB -0.483 32.070 32.500 0.088 0.000 0.714 60 K HN 0.499 nan 8.250 nan 0.000 0.440 61 A N 1.009 123.841 122.820 0.019 0.000 1.877 61 A HA -0.130 4.190 4.320 0.001 0.000 0.216 61 A C 2.380 179.973 177.584 0.015 0.000 1.186 61 A CA 1.565 53.611 52.037 0.016 0.000 0.620 61 A CB -0.642 18.352 19.000 -0.009 0.000 0.822 61 A HN 0.084 nan 8.150 nan 0.000 0.443 62 V N -1.818 118.097 119.914 0.001 0.000 2.548 62 V HA -0.198 3.922 4.120 0.001 0.000 0.249 62 V C 2.296 178.406 176.094 0.027 0.000 1.055 62 V CA 1.653 63.947 62.300 -0.011 0.000 1.065 62 V CB -0.997 30.805 31.823 -0.035 0.000 0.681 62 V HN 0.677 nan 8.190 nan 0.000 0.462 63 Y N 1.418 121.681 120.300 -0.061 0.000 2.403 63 Y HA -0.237 4.313 4.550 0.001 0.000 0.291 63 Y C 2.190 178.093 175.900 0.005 0.000 1.143 63 Y CA 1.806 59.901 58.100 -0.009 0.000 1.257 63 Y CB -0.199 38.310 38.460 0.082 0.000 0.984 63 Y HN 0.362 nan 8.280 nan 0.000 0.550 64 D N -1.059 119.353 120.400 0.020 0.000 2.219 64 D HA -0.132 4.509 4.640 0.001 0.000 0.205 64 D C 1.953 178.189 176.300 -0.107 0.000 0.970 64 D CA 1.247 55.218 54.000 -0.048 0.000 0.851 64 D CB 0.077 40.876 40.800 -0.001 0.000 0.943 64 D HN 0.255 nan 8.370 nan 0.000 0.488 65 V N -1.353 118.502 119.914 -0.098 0.000 2.575 65 V HA 0.144 4.264 4.120 0.001 0.000 0.242 65 V C 1.210 177.221 176.094 -0.137 0.000 1.045 65 V CA 1.084 63.320 62.300 -0.105 0.000 1.065 65 V CB 0.421 32.193 31.823 -0.085 0.000 0.717 65 V HN 0.213 nan 8.190 nan 0.000 0.467 66 T N -0.196 114.264 114.554 -0.156 0.000 2.889 66 T HA 0.242 4.592 4.350 0.001 0.000 0.315 66 T C 0.038 174.631 174.700 -0.178 0.000 1.291 66 T CA -0.156 61.851 62.100 -0.155 0.000 1.028 66 T CB 1.547 70.355 68.868 -0.100 0.000 1.235 66 T HN 0.519 nan 8.240 nan 0.000 0.491 67 N N 1.584 120.188 118.700 -0.159 0.000 2.322 67 N HA 0.074 4.815 4.740 0.001 0.000 0.194 67 N C 0.081 175.608 175.510 0.028 0.000 1.126 67 N CA -0.622 52.418 53.050 -0.017 0.000 0.845 67 N CB 0.238 38.739 38.487 0.023 0.000 0.976 67 N HN 0.145 nan 8.380 nan 0.000 0.475 68 K N 1.747 122.134 120.400 -0.023 0.000 2.449 68 K HA 0.244 4.565 4.320 0.001 0.000 0.237 68 K C -0.578 175.996 176.600 -0.043 0.000 1.265 68 K CA 0.105 56.373 56.287 -0.032 0.000 1.193 68 K CB -0.148 32.322 32.500 -0.051 0.000 1.515 68 K HN 0.400 nan 8.250 nan 0.000 0.259 69 I N 1.813 122.365 120.570 -0.029 0.000 2.545 69 I HA 0.376 4.547 4.170 0.001 0.000 0.292 69 I C -0.117 175.958 176.117 -0.071 0.000 1.040 69 I CA -0.953 60.318 61.300 -0.049 0.000 1.068 69 I CB 1.950 39.933 38.000 -0.028 0.000 1.251 69 I HN 0.058 nan 8.210 nan 0.000 0.424 70 I N 5.766 126.284 120.570 -0.086 0.000 2.339 70 I HA 0.265 4.436 4.170 0.001 0.000 0.290 70 I C -0.956 175.093 176.117 -0.113 0.000 0.994 70 I CA -0.558 60.687 61.300 -0.091 0.000 1.191 70 I CB 1.451 39.387 38.000 -0.108 0.000 1.343 70 I HN 0.359 nan 8.210 nan 0.000 0.458 71 F N 7.134 126.938 119.950 -0.243 0.000 2.361 71 F HA 0.361 4.889 4.527 0.001 0.000 0.364 71 F C -0.111 175.519 175.800 -0.283 0.000 1.117 71 F CA -0.629 57.201 58.000 -0.283 0.000 1.071 71 F CB 0.930 39.787 39.000 -0.239 0.000 1.188 71 F HN 0.392 nan 8.300 nan 0.000 0.464 72 Q N 5.214 124.681 119.800 -0.555 0.000 2.274 72 Q HA 0.398 4.738 4.340 0.001 0.000 0.256 72 Q C -0.006 175.586 176.000 -0.681 0.000 0.927 72 Q CA 0.018 55.458 55.803 -0.606 0.000 0.939 72 Q CB 1.722 30.039 28.738 -0.700 0.000 1.201 72 Q HN 0.796 nan 8.270 nan 0.000 0.426 73 V N 1.269 120.850 119.914 -0.555 0.000 3.398 73 V HA 0.493 4.614 4.120 0.001 0.000 0.298 73 V C 0.707 176.689 176.094 -0.187 0.000 1.496 73 V CA 0.262 62.260 62.300 -0.504 0.000 1.044 73 V CB 0.343 31.842 31.823 -0.540 0.000 0.880 73 V HN 0.563 nan 8.190 nan 0.000 0.443 74 G N 0.054 108.769 108.800 -0.141 0.000 2.636 74 G HA2 0.587 4.547 3.960 0.001 0.000 0.246 74 G HA3 0.587 4.547 3.960 0.001 0.000 0.246 74 G C 0.182 175.283 174.900 0.335 0.000 1.216 74 G CA 0.462 45.641 45.100 0.133 0.000 0.854 74 G HN 1.403 nan 8.290 nan 0.000 0.572 75 G N -1.487 107.510 108.800 0.328 0.000 2.320 75 G HA2 0.308 4.269 3.960 0.001 0.000 0.296 75 G HA3 0.308 4.269 3.960 0.001 0.000 0.296 75 G C 0.042 174.902 174.900 -0.067 0.000 1.306 75 G CA -0.799 44.409 45.100 0.180 0.000 0.836 75 G HN 0.654 nan 8.290 nan 0.000 0.517 76 L N 0.410 121.538 121.223 -0.159 0.000 2.592 76 L HA 0.280 4.620 4.340 0.001 0.000 0.227 76 L C 0.606 177.454 176.870 -0.037 0.000 1.127 76 L CA 0.053 54.793 54.840 -0.167 0.000 0.884 76 L CB 0.115 42.058 42.059 -0.193 0.000 1.065 76 L HN 0.383 nan 8.230 nan 0.000 0.457 77 N N 0.785 119.490 118.700 0.008 0.000 2.569 77 N HA 0.071 4.812 4.740 0.001 0.000 0.254 77 N C 0.507 176.045 175.510 0.046 0.000 1.004 77 N CA -0.308 52.755 53.050 0.021 0.000 0.904 77 N CB 1.705 40.204 38.487 0.021 0.000 1.165 77 N HN -0.036 nan 8.380 nan 0.000 0.513 78 L N 3.584 124.839 121.223 0.054 0.000 2.131 78 L HA -0.023 4.318 4.340 0.001 0.000 0.210 78 L C 1.179 178.059 176.870 0.017 0.000 1.092 78 L CA 1.858 56.738 54.840 0.066 0.000 0.759 78 L CB -0.331 41.770 42.059 0.070 0.000 0.903 78 L HN 0.452 nan 8.230 nan 0.000 0.435 79 D N 0.024 120.430 120.400 0.010 0.000 2.133 79 D HA -0.201 4.439 4.640 0.001 0.000 0.195 79 D C 1.775 178.083 176.300 0.013 0.000 0.997 79 D CA 1.577 55.581 54.000 0.006 0.000 0.840 79 D CB -0.231 40.572 40.800 0.006 0.000 0.947 79 D HN 0.436 nan 8.370 nan 0.000 0.452 80 D N 0.240 120.653 120.400 0.022 0.000 2.117 80 D HA -0.106 4.534 4.640 0.001 0.000 0.197 80 D C 1.985 178.297 176.300 0.020 0.000 0.987 80 D CA 1.280 55.297 54.000 0.029 0.000 0.829 80 D CB -0.248 40.575 40.800 0.039 0.000 0.961 80 D HN 0.179 nan 8.370 nan 0.000 0.460 81 A N 0.675 123.503 122.820 0.014 0.000 1.929 81 A HA -0.081 4.240 4.320 0.001 0.000 0.216 81 A C 2.379 179.939 177.584 -0.039 0.000 1.176 81 A CA 0.610 52.635 52.037 -0.020 0.000 0.628 81 A CB -0.602 18.393 19.000 -0.008 0.000 0.816 81 A HN 0.151 nan 8.150 nan 0.000 0.444 82 I N -0.791 119.759 120.570 -0.033 0.000 2.179 82 I HA -0.281 3.890 4.170 0.001 0.000 0.242 82 I C 2.707 178.828 176.117 0.008 0.000 1.088 82 I CA 1.760 63.044 61.300 -0.026 0.000 1.357 82 I CB -0.320 37.664 38.000 -0.026 0.000 1.051 82 I HN 0.392 nan 8.210 nan 0.000 0.409 83 R N 1.364 121.875 120.500 0.019 0.000 2.096 83 R HA -0.204 4.136 4.340 0.001 0.000 0.240 83 R C 2.327 178.670 176.300 0.073 0.000 1.139 83 R CA 1.682 57.807 56.100 0.042 0.000 0.952 83 R CB -0.321 30.005 30.300 0.042 0.000 0.854 83 R HN 0.332 nan 8.270 nan 0.000 0.436 84 L N 0.224 121.487 121.223 0.067 0.000 2.046 84 L HA -0.129 4.211 4.340 0.001 0.000 0.208 84 L C 2.795 179.774 176.870 0.181 0.000 1.077 84 L CA 1.252 56.169 54.840 0.128 0.000 0.747 84 L CB -0.624 41.441 42.059 0.009 0.000 0.896 84 L HN 0.344 nan 8.230 nan 0.000 0.432 85 A N 0.306 123.171 122.820 0.075 0.000 1.883 85 A HA -0.232 4.088 4.320 0.001 0.000 0.217 85 A C 2.353 180.025 177.584 0.145 0.000 1.186 85 A CA 1.813 53.912 52.037 0.104 0.000 0.624 85 A CB -0.355 18.666 19.000 0.035 0.000 0.822 85 A HN 0.320 nan 8.150 nan 0.000 0.444 86 K N -0.456 120.004 120.400 0.100 0.000 2.026 86 K HA -0.009 4.312 4.320 0.001 0.000 0.208 86 K C 1.808 178.481 176.600 0.123 0.000 1.048 86 K CA 1.367 57.705 56.287 0.085 0.000 0.929 86 K CB -0.431 32.101 32.500 0.052 0.000 0.713 86 K HN 0.441 nan 8.250 nan 0.000 0.439 87 L N 1.566 122.879 121.223 0.150 0.000 2.263 87 L HA -0.193 4.147 4.340 0.001 0.000 0.216 87 L C 2.344 179.386 176.870 0.287 0.000 1.111 87 L CA 1.193 56.147 54.840 0.191 0.000 0.773 87 L CB -0.600 41.566 42.059 0.179 0.000 0.906 87 L HN 0.282 nan 8.230 nan 0.000 0.439 88 S N -0.127 115.743 115.700 0.283 0.000 2.561 88 S HA -0.137 4.333 4.470 0.001 0.000 0.225 88 S C 1.775 176.677 174.600 0.504 0.000 0.977 88 S CA 0.568 58.964 58.200 0.327 0.000 0.926 88 S CB -0.278 63.150 63.200 0.380 0.000 0.769 88 S HN 0.569 nan 8.310 nan 0.000 0.533 89 K N 1.771 122.333 120.400 0.270 0.000 2.152 89 K HA -0.122 4.199 4.320 0.001 0.000 0.206 89 K C 0.630 177.294 176.600 0.107 0.000 1.048 89 K CA 1.758 58.107 56.287 0.104 0.000 0.933 89 K CB -0.451 32.049 32.500 0.001 0.000 0.721 89 K HN 0.306 nan 8.250 nan 0.000 0.447 90 D N 0.113 120.532 120.400 0.030 0.000 2.370 90 D HA 0.080 4.720 4.640 0.001 0.000 0.230 90 D C -0.796 175.165 176.300 -0.564 0.000 1.143 90 D CA 0.251 54.098 54.000 -0.255 0.000 0.834 90 D CB 0.008 40.577 40.800 -0.385 0.000 0.944 90 D HN 0.143 nan 8.370 nan 0.000 0.504 91 F N 0.689 120.544 119.950 -0.158 0.000 2.477 91 F HA 0.157 4.684 4.527 0.001 0.000 0.335 91 F C 0.588 176.343 175.800 -0.076 0.000 1.130 91 F CA -1.479 56.235 58.000 -0.477 0.000 0.948 91 F CB 1.493 39.973 39.000 -0.866 0.000 1.154 91 F HN -0.336 nan 8.300 nan 0.000 0.439 92 D N 5.067 125.630 120.400 0.271 0.000 2.608 92 D HA 0.204 4.845 4.640 0.001 0.000 0.224 92 D C 0.009 176.437 176.300 0.212 0.000 1.123 92 D CA -0.010 54.153 54.000 0.272 0.000 1.030 92 D CB -0.329 40.615 40.800 0.239 0.000 1.093 92 D HN 0.457 nan 8.370 nan 0.000 0.497 93 I N -2.055 118.501 120.570 -0.023 0.000 3.210 93 I HA 0.316 4.487 4.170 0.001 0.000 0.316 93 I C 1.192 177.251 176.117 -0.097 0.000 1.067 93 I CA -1.112 60.141 61.300 -0.077 0.000 1.047 93 I CB 0.885 38.779 38.000 -0.177 0.000 1.352 93 I HN -0.188 nan 8.210 nan 0.000 0.565 94 V N 0.975 120.866 119.914 -0.037 0.000 2.379 94 V HA 0.204 4.325 4.120 0.001 0.000 0.245 94 V C 1.093 177.265 176.094 0.129 0.000 1.044 94 V CA 1.669 63.994 62.300 0.043 0.000 1.036 94 V CB -0.945 30.885 31.823 0.011 0.000 0.664 94 V HN 1.074 nan 8.190 nan 0.000 0.453 95 G N -0.908 107.932 108.800 0.067 0.000 2.356 95 G HA2 0.498 4.458 3.960 0.001 0.000 0.294 95 G HA3 0.498 4.458 3.960 0.001 0.000 0.294 95 G C -1.421 173.601 174.900 0.203 0.000 1.423 95 G CA -0.275 44.984 45.100 0.264 0.000 0.806 95 G HN 0.325 nan 8.290 nan 0.000 0.527 96 I N -1.951 118.803 120.570 0.306 0.000 3.076 96 I HA 0.997 5.168 4.170 0.001 0.000 0.313 96 I C 0.138 176.407 176.117 0.253 0.000 1.053 96 I CA -1.212 60.212 61.300 0.207 0.000 1.048 96 I CB 2.200 40.306 38.000 0.176 0.000 1.264 96 I HN 1.207 nan 8.210 nan 0.000 0.498 97 A N 1.741 124.629 122.820 0.113 0.000 2.606 97 A HA 0.797 5.117 4.320 0.001 0.000 0.293 97 A C -1.054 176.622 177.584 0.153 0.000 1.082 97 A CA -0.519 51.666 52.037 0.247 0.000 0.685 97 A CB 1.682 20.899 19.000 0.362 0.000 1.284 97 A HN 0.804 nan 8.150 nan 0.000 0.408 98 S N -0.332 115.571 115.700 0.339 0.000 2.548 98 S HA 0.662 5.132 4.470 0.001 0.000 0.276 98 S C -0.963 173.943 174.600 0.509 0.000 1.129 98 S CA -0.577 57.787 58.200 0.273 0.000 0.931 98 S CB 0.490 63.898 63.200 0.348 0.000 1.068 98 S HN 1.165 nan 8.310 nan 0.000 0.480 99 Y N 2.084 122.697 120.300 0.523 0.000 2.385 99 Y HA 0.659 5.210 4.550 0.001 0.000 0.346 99 Y C 0.693 176.842 175.900 0.414 0.000 1.270 99 Y CA -0.994 57.327 58.100 0.368 0.000 1.472 99 Y CB -0.575 37.928 38.460 0.071 0.000 1.354 99 Y HN 0.708 nan 8.280 nan 0.000 0.611 100 A N 1.909 125.116 122.820 0.645 0.000 2.466 100 A HA 0.328 4.649 4.320 0.001 0.000 0.238 100 A C -2.407 175.179 177.584 0.003 0.000 1.074 100 A CA -1.405 50.832 52.037 0.333 0.000 0.774 100 A CB -0.989 18.236 19.000 0.373 0.000 1.015 100 A HN 0.651 nan 8.150 nan 0.000 0.498 101 P HA 0.185 nan 4.420 nan 0.000 0.263 101 P C -0.860 176.323 177.300 -0.194 0.000 1.195 101 P CA 0.741 63.561 63.100 -0.467 0.000 0.762 101 P CB -0.081 31.289 31.700 -0.549 0.000 0.799 102 Y N 2.222 122.454 120.300 -0.113 0.000 2.612 102 Y HA 0.431 4.982 4.550 0.001 0.000 0.334 102 Y C 1.625 177.483 175.900 -0.071 0.000 1.227 102 Y CA -1.197 56.825 58.100 -0.129 0.000 1.356 102 Y CB -0.409 37.901 38.460 -0.249 0.000 1.534 102 Y HN 0.475 nan 8.280 nan 0.000 0.576 103 Y N -1.427 118.874 120.300 0.002 0.000 2.728 103 Y HA -0.428 4.123 4.550 0.001 0.000 0.481 103 Y C -0.300 175.457 175.900 -0.239 0.000 1.108 103 Y CA 1.273 59.248 58.100 -0.207 0.000 2.921 103 Y CB -1.792 36.416 38.460 -0.420 0.000 1.016 103 Y HN 0.617 nan 8.280 nan 0.000 0.580 104 Y N 4.721 125.136 120.300 0.192 0.000 2.605 104 Y HA 0.269 4.820 4.550 0.001 0.000 0.336 104 Y C -1.851 174.037 175.900 -0.019 0.000 1.111 104 Y CA -1.379 56.776 58.100 0.092 0.000 1.422 104 Y CB -0.116 38.403 38.460 0.099 0.000 1.193 104 Y HN 0.046 nan 8.280 nan 0.000 0.526 105 P HA 0.184 nan 4.420 nan 0.000 0.274 105 P C -0.430 176.906 177.300 0.061 0.000 1.237 105 P CA -0.403 62.711 63.100 0.022 0.000 0.793 105 P CB 0.768 32.451 31.700 -0.028 0.000 0.977 106 R N -1.114 119.412 120.500 0.043 0.000 3.776 106 R HA -0.152 4.188 4.340 0.001 0.000 0.312 106 R C -0.310 176.018 176.300 0.047 0.000 1.181 106 R CA 0.668 56.791 56.100 0.038 0.000 0.836 106 R CB -2.895 27.421 30.300 0.027 0.000 1.324 106 R HN 0.601 nan 8.270 nan 0.000 0.501 107 M N 0.918 120.561 119.600 0.071 0.000 2.238 107 M HA 0.073 4.554 4.480 0.001 0.000 0.347 107 M C 1.229 177.562 176.300 0.054 0.000 1.173 107 M CA 0.443 55.793 55.300 0.083 0.000 1.147 107 M CB 0.820 33.485 32.600 0.108 0.000 1.547 107 M HN 0.232 nan 8.290 nan 0.000 0.455 108 S N 0.888 116.583 115.700 -0.009 0.000 2.593 108 S HA 0.063 4.533 4.470 0.001 0.000 0.269 108 S C 0.883 175.496 174.600 0.021 0.000 1.334 108 S CA -0.661 57.502 58.200 -0.061 0.000 1.015 108 S CB 1.132 64.190 63.200 -0.236 0.000 0.912 108 S HN 0.860 nan 8.310 nan 0.000 0.541 109 E N 1.414 121.633 120.200 0.031 0.000 2.070 109 E HA -0.288 4.063 4.350 0.001 0.000 0.197 109 E C 1.989 178.649 176.600 0.099 0.000 1.004 109 E CA 1.687 58.135 56.400 0.080 0.000 0.805 109 E CB -0.192 29.544 29.700 0.061 0.000 0.744 109 E HN 0.801 nan 8.360 nan 0.000 0.451 110 K N -0.333 120.091 120.400 0.041 0.000 2.020 110 K HA -0.259 4.061 4.320 0.001 0.000 0.212 110 K C 2.101 178.822 176.600 0.202 0.000 1.050 110 K CA 2.002 58.334 56.287 0.075 0.000 0.929 110 K CB -0.291 32.204 32.500 -0.009 0.000 0.714 110 K HN 0.255 nan 8.250 nan 0.000 0.443 111 H N 0.641 119.758 119.070 0.077 0.000 2.387 111 H HA -0.056 4.500 4.556 0.001 0.000 0.299 111 H C 2.116 177.521 175.328 0.129 0.000 1.090 111 H CA 1.405 57.500 56.048 0.078 0.000 1.332 111 H CB -0.317 29.469 29.762 0.040 0.000 1.386 111 H HN 0.194 nan 8.280 nan 0.000 0.516 112 L N -0.627 120.769 121.223 0.289 0.000 2.056 112 L HA -0.126 4.215 4.340 0.001 0.000 0.207 112 L C 2.498 179.642 176.870 0.457 0.000 1.078 112 L CA 0.585 55.621 54.840 0.328 0.000 0.749 112 L CB -0.351 41.905 42.059 0.329 0.000 0.901 112 L HN 0.079 nan 8.230 nan 0.000 0.433 113 V N 0.063 120.185 119.914 0.346 0.000 2.287 113 V HA -0.339 3.782 4.120 0.001 0.000 0.248 113 V C 2.571 178.825 176.094 0.266 0.000 1.053 113 V CA 1.921 64.405 62.300 0.307 0.000 1.027 113 V CB -0.548 31.389 31.823 0.190 0.000 0.646 113 V HN 0.432 nan 8.190 nan 0.000 0.447 114 K N -0.868 119.663 120.400 0.218 0.000 2.063 114 K HA -0.262 4.058 4.320 0.001 0.000 0.208 114 K C 2.260 178.943 176.600 0.139 0.000 1.048 114 K CA 2.158 58.536 56.287 0.151 0.000 0.928 114 K CB -0.381 32.194 32.500 0.126 0.000 0.713 114 K HN 0.561 nan 8.250 nan 0.000 0.442 115 Y N 0.311 120.632 120.300 0.035 0.000 2.097 115 Y HA -0.265 4.286 4.550 0.001 0.000 0.282 115 Y C 1.722 177.586 175.900 -0.060 0.000 1.152 115 Y CA 2.006 60.057 58.100 -0.082 0.000 1.136 115 Y CB -0.523 37.810 38.460 -0.212 0.000 0.975 115 Y HN 0.032 nan 8.280 nan 0.000 0.498 116 F N 0.360 120.375 119.950 0.109 0.000 2.206 116 F HA -0.085 4.443 4.527 0.001 0.000 0.298 116 F C 2.341 178.074 175.800 -0.111 0.000 1.090 116 F CA 1.396 59.403 58.000 0.011 0.000 1.323 116 F CB -0.243 38.920 39.000 0.270 0.000 1.028 116 F HN -0.090 nan 8.300 nan 0.000 0.492 117 K N -0.263 120.197 120.400 0.101 0.000 2.097 117 K HA -0.133 4.188 4.320 0.001 0.000 0.206 117 K C 1.928 178.506 176.600 -0.036 0.000 1.049 117 K CA 1.806 58.091 56.287 -0.004 0.000 0.933 117 K CB -0.493 32.013 32.500 0.009 0.000 0.717 117 K HN 0.181 nan 8.250 nan 0.000 0.442 118 T N 2.045 116.565 114.554 -0.057 0.000 2.720 118 T HA -0.132 4.219 4.350 0.001 0.000 0.268 118 T C 1.827 176.461 174.700 -0.109 0.000 1.037 118 T CA 1.092 63.140 62.100 -0.088 0.000 1.144 118 T CB -0.172 68.629 68.868 -0.111 0.000 0.864 118 T HN 0.128 nan 8.240 nan 0.000 0.444 119 L N 0.279 121.403 121.223 -0.166 0.000 2.056 119 L HA -0.098 4.242 4.340 0.001 0.000 0.207 119 L C 2.873 179.720 176.870 -0.037 0.000 1.078 119 L CA 0.927 55.692 54.840 -0.125 0.000 0.749 119 L CB -0.665 41.298 42.059 -0.160 0.000 0.901 119 L HN 0.382 nan 8.230 nan 0.000 0.433 120 c N -0.124 118.458 118.600 -0.030 0.000 2.435 120 c HA -0.123 4.447 4.570 0.001 0.000 0.279 120 c C 2.601 176.674 174.090 -0.027 0.000 1.321 120 c CA 0.517 56.831 56.329 -0.026 0.000 1.752 120 c CB -0.719 41.741 42.510 -0.082 0.000 1.959 120 c HN 0.499 nan 8.230 nan 0.000 0.500 121 E N 0.554 120.732 120.200 -0.035 0.000 2.153 121 E HA -0.152 4.198 4.350 0.001 0.000 0.194 121 E C 1.931 178.518 176.600 -0.022 0.000 0.988 121 E CA 1.669 58.052 56.400 -0.029 0.000 0.811 121 E CB -0.003 29.680 29.700 -0.030 0.000 0.746 121 E HN 0.705 nan 8.360 nan 0.000 0.466 122 V N -1.998 117.904 119.914 -0.021 0.000 3.621 122 V HA 0.168 4.288 4.120 0.001 0.000 0.285 122 V C 0.670 176.764 176.094 0.000 0.000 1.346 122 V CA -0.342 61.951 62.300 -0.012 0.000 1.104 122 V CB 0.760 32.575 31.823 -0.014 0.000 0.913 122 V HN -0.041 nan 8.190 nan 0.000 0.432 123 S N 2.639 118.344 115.700 0.009 0.000 2.523 123 S HA 0.473 4.943 4.470 0.001 0.000 0.275 123 S C -0.896 173.702 174.600 -0.003 0.000 1.281 123 S CA -0.821 57.401 58.200 0.036 0.000 1.050 123 S CB 1.235 64.481 63.200 0.076 0.000 0.937 123 S HN 0.493 nan 8.310 nan 0.000 0.492 124 P HA 0.206 nan 4.420 nan 0.000 0.249 124 P C -0.424 176.632 177.300 -0.407 0.000 1.229 124 P CA 0.396 63.356 63.100 -0.233 0.000 0.788 124 P CB 0.027 31.538 31.700 -0.315 0.000 1.072 125 H N -1.114 118.015 119.070 0.099 0.000 2.946 125 H HA 0.395 4.952 4.556 0.001 0.000 0.365 125 H C -2.534 172.869 175.328 0.126 0.000 1.197 125 H CA -2.204 53.917 56.048 0.122 0.000 1.131 125 H CB 0.869 30.726 29.762 0.158 0.000 1.849 125 H HN -0.223 nan 8.280 nan 0.000 0.555 126 P HA -0.040 nan 4.420 nan 0.000 0.265 126 P C -0.479 176.966 177.300 0.242 0.000 1.187 126 P CA 0.160 63.370 63.100 0.184 0.000 0.766 126 P CB 0.553 32.363 31.700 0.183 0.000 0.820 127 V N 4.286 124.289 119.914 0.148 0.000 2.435 127 V HA 0.308 4.428 4.120 0.001 0.000 0.290 127 V C -0.457 175.765 176.094 0.213 0.000 1.030 127 V CA -0.371 62.090 62.300 0.269 0.000 0.881 127 V CB 0.664 32.646 31.823 0.266 0.000 0.983 127 V HN 0.372 nan 8.190 nan 0.000 0.445 128 Y N 3.767 124.240 120.300 0.289 0.000 2.377 128 Y HA 0.603 5.153 4.550 0.001 0.000 0.339 128 Y C -0.068 175.843 175.900 0.018 0.000 1.011 128 Y CA -0.928 57.270 58.100 0.163 0.000 1.093 128 Y CB 1.796 40.359 38.460 0.170 0.000 1.201 128 Y HN 0.560 nan 8.280 nan 0.000 0.455 129 L N 4.720 125.730 121.223 -0.356 0.000 2.305 129 L HA 0.316 4.657 4.340 0.001 0.000 0.281 129 L C -1.389 175.449 176.870 -0.053 0.000 1.085 129 L CA -0.577 53.879 54.840 -0.640 0.000 0.813 129 L CB 0.146 41.291 42.059 -1.523 0.000 1.157 129 L HN 0.554 nan 8.230 nan 0.000 0.436 130 Y N 5.234 125.565 120.300 0.052 0.000 2.417 130 Y HA 0.430 4.980 4.550 0.001 0.000 0.336 130 Y C -0.745 175.276 175.900 0.200 0.000 0.961 130 Y CA -1.512 56.672 58.100 0.139 0.000 1.215 130 Y CB 0.543 39.205 38.460 0.337 0.000 1.120 130 Y HN 0.830 nan 8.280 nan 0.000 0.499 131 N N 5.815 124.685 118.700 0.283 0.000 2.437 131 N HA 0.193 4.934 4.740 0.001 0.000 0.259 131 N C -1.846 173.795 175.510 0.217 0.000 0.983 131 N CA -0.172 52.998 53.050 0.201 0.000 0.937 131 N CB 0.254 38.864 38.487 0.206 0.000 1.122 131 N HN 0.709 nan 8.380 nan 0.000 0.499 132 Y N 5.297 125.583 120.300 -0.023 0.000 2.544 132 Y HA 0.321 4.871 4.550 0.001 0.000 0.347 132 Y C -2.177 173.698 175.900 -0.042 0.000 1.089 132 Y CA -2.062 55.999 58.100 -0.066 0.000 1.230 132 Y CB 1.606 39.901 38.460 -0.274 0.000 1.101 132 Y HN 0.582 nan 8.280 nan 0.000 0.641 133 P HA -0.151 nan 4.420 nan 0.000 0.215 133 P C 1.451 178.751 177.300 -0.000 0.000 1.153 133 P CA 1.922 65.072 63.100 0.083 0.000 0.853 133 P CB 0.400 32.133 31.700 0.054 0.000 0.788 134 T N -0.884 113.691 114.554 0.034 0.000 2.777 134 T HA -0.104 4.246 4.350 0.001 0.000 0.266 134 T C 1.874 176.395 174.700 -0.298 0.000 1.040 134 T CA 1.656 63.714 62.100 -0.070 0.000 1.141 134 T CB -0.856 68.045 68.868 0.055 0.000 0.868 134 T HN 0.041 nan 8.240 nan 0.000 0.444 135 A N 1.562 123.940 122.820 -0.736 0.000 1.898 135 A HA -0.041 4.280 4.320 0.001 0.000 0.214 135 A C 2.541 179.857 177.584 -0.447 0.000 1.183 135 A CA 1.866 53.444 52.037 -0.764 0.000 0.622 135 A CB -0.866 17.363 19.000 -1.285 0.000 0.824 135 A HN 0.598 nan 8.150 nan 0.000 0.444 136 T N -4.766 109.595 114.554 -0.320 0.000 3.057 136 T HA 0.390 4.740 4.350 0.001 0.000 0.254 136 T C 1.457 176.124 174.700 -0.055 0.000 1.094 136 T CA 1.159 63.184 62.100 -0.125 0.000 1.088 136 T CB 0.156 69.012 68.868 -0.020 0.000 0.934 136 T HN 1.663 nan 8.240 nan 0.000 0.497 137 G N 2.057 110.811 108.800 -0.076 0.000 2.157 137 G HA2 -0.204 3.757 3.960 0.001 0.000 0.248 137 G HA3 -0.204 3.757 3.960 0.001 0.000 0.248 137 G C -0.039 174.863 174.900 0.004 0.000 0.979 137 G CA 0.393 45.465 45.100 -0.047 0.000 0.650 137 G HN 0.971 nan 8.290 nan 0.000 0.529 138 K N -0.300 120.122 120.400 0.037 0.000 2.555 138 K HA 0.671 4.992 4.320 0.001 0.000 0.279 138 K C -2.303 174.366 176.600 0.116 0.000 0.986 138 K CA -0.828 55.507 56.287 0.079 0.000 0.880 138 K CB 1.831 34.389 32.500 0.098 0.000 1.474 138 K HN 0.042 nan 8.250 nan 0.000 0.433 139 D N 1.358 121.839 120.400 0.134 0.000 2.502 139 D HA 0.386 5.026 4.640 0.001 0.000 0.249 139 D C -0.696 175.729 176.300 0.208 0.000 1.092 139 D CA -0.657 53.445 54.000 0.169 0.000 0.839 139 D CB 0.906 41.798 40.800 0.152 0.000 1.264 139 D HN 0.472 nan 8.370 nan 0.000 0.511 140 I N 4.320 125.038 120.570 0.246 0.000 2.377 140 I HA 0.166 4.336 4.170 0.001 0.000 0.282 140 I C 0.215 176.499 176.117 0.278 0.000 1.091 140 I CA -0.718 60.717 61.300 0.224 0.000 1.207 140 I CB -0.151 37.939 38.000 0.150 0.000 1.429 140 I HN 0.429 nan 8.210 nan 0.000 0.491 141 D N 4.441 124.947 120.400 0.178 0.000 2.414 141 D HA 0.212 4.853 4.640 0.001 0.000 0.259 141 D C 1.301 177.485 176.300 -0.195 0.000 1.269 141 D CA -0.290 53.669 54.000 -0.067 0.000 1.028 141 D CB 0.993 41.715 40.800 -0.130 0.000 1.093 141 D HN 0.305 nan 8.370 nan 0.000 0.545 142 A N -0.031 122.377 122.820 -0.687 0.000 1.917 142 A HA -0.260 4.060 4.320 0.001 0.000 0.219 142 A C 2.092 179.606 177.584 -0.118 0.000 1.182 142 A CA 2.263 54.014 52.037 -0.477 0.000 0.633 142 A CB -0.869 17.796 19.000 -0.560 0.000 0.819 142 A HN 0.653 nan 8.150 nan 0.000 0.448 143 K N -0.685 119.644 120.400 -0.118 0.000 2.002 143 K HA -0.079 4.242 4.320 0.001 0.000 0.209 143 K C 1.884 178.498 176.600 0.023 0.000 1.048 143 K CA 1.604 57.869 56.287 -0.037 0.000 0.930 143 K CB -0.273 32.203 32.500 -0.039 0.000 0.714 143 K HN 0.273 nan 8.250 nan 0.000 0.438 144 V N 1.102 121.045 119.914 0.048 0.000 2.343 144 V HA -0.244 3.877 4.120 0.001 0.000 0.247 144 V C 2.317 178.500 176.094 0.147 0.000 1.051 144 V CA 1.931 64.292 62.300 0.101 0.000 1.036 144 V CB -0.802 31.098 31.823 0.127 0.000 0.654 144 V HN 0.433 nan 8.190 nan 0.000 0.451 145 A N 0.062 123.004 122.820 0.202 0.000 1.892 145 A HA -0.339 3.982 4.320 0.001 0.000 0.218 145 A C 2.364 180.080 177.584 0.221 0.000 1.188 145 A CA 2.548 54.785 52.037 0.334 0.000 0.631 145 A CB -0.583 18.655 19.000 0.396 0.000 0.822 145 A HN 0.544 nan 8.150 nan 0.000 0.447 146 K N -0.396 120.082 120.400 0.131 0.000 2.057 146 K HA -0.217 4.103 4.320 0.001 0.000 0.207 146 K C 2.145 178.768 176.600 0.038 0.000 1.049 146 K CA 1.729 58.058 56.287 0.069 0.000 0.931 146 K CB -0.182 32.341 32.500 0.038 0.000 0.714 146 K HN 0.676 nan 8.250 nan 0.000 0.440 147 E N 0.603 120.829 120.200 0.043 0.000 2.072 147 E HA -0.187 4.164 4.350 0.001 0.000 0.191 147 E C 1.999 178.605 176.600 0.010 0.000 0.985 147 E CA 1.112 57.530 56.400 0.029 0.000 0.801 147 E CB -0.092 29.635 29.700 0.045 0.000 0.750 147 E HN 0.358 nan 8.360 nan 0.000 0.452 148 I N 0.434 121.009 120.570 0.008 0.000 2.163 148 I HA -0.200 3.971 4.170 0.001 0.000 0.243 148 I C 1.942 177.959 176.117 -0.168 0.000 1.085 148 I CA 1.402 62.649 61.300 -0.089 0.000 1.347 148 I CB -0.392 37.499 38.000 -0.181 0.000 1.044 148 I HN 0.493 nan 8.210 nan 0.000 0.408 149 G N 0.091 108.806 108.800 -0.141 0.000 2.162 149 G HA2 -0.335 3.626 3.960 0.001 0.000 0.260 149 G HA3 -0.335 3.626 3.960 0.001 0.000 0.260 149 G C 0.802 175.611 174.900 -0.151 0.000 0.976 149 G CA 0.447 45.486 45.100 -0.101 0.000 0.655 149 G HN 0.636 nan 8.290 nan 0.000 0.533 150 c N -2.034 116.380 118.600 -0.310 0.000 3.386 150 c HA 0.741 5.311 4.570 0.001 0.000 0.279 150 c C 0.857 174.798 174.090 -0.248 0.000 1.508 150 c CA -1.586 54.587 56.329 -0.261 0.000 1.801 150 c CB -1.276 41.084 42.510 -0.250 0.000 2.798 150 c HN 0.257 nan 8.230 nan 0.000 0.605 151 F N 1.851 121.762 119.950 -0.065 0.000 2.396 151 F HA 0.354 4.881 4.527 0.001 0.000 0.343 151 F C 1.674 177.360 175.800 -0.191 0.000 1.104 151 F CA -0.197 57.728 58.000 -0.125 0.000 1.161 151 F CB 1.355 40.278 39.000 -0.129 0.000 1.146 151 F HN 0.001 nan 8.300 nan 0.000 0.522 152 T N 1.143 115.619 114.554 -0.130 0.000 3.035 152 T HA 0.226 4.576 4.350 0.001 0.000 0.259 152 T C 0.630 175.101 174.700 -0.382 0.000 1.078 152 T CA 0.816 62.736 62.100 -0.301 0.000 1.132 152 T CB 0.104 68.718 68.868 -0.424 0.000 0.900 152 T HN 0.831 nan 8.240 nan 0.000 0.480 153 G N -0.191 108.312 108.800 -0.495 0.000 2.623 153 G HA2 0.551 4.511 3.960 0.001 0.000 0.290 153 G HA3 0.551 4.511 3.960 0.001 0.000 0.290 153 G C -2.226 172.606 174.900 -0.113 0.000 1.437 153 G CA -0.423 44.544 45.100 -0.221 0.000 0.798 153 G HN 0.120 nan 8.290 nan 0.000 0.488 154 V N -0.298 119.545 119.914 -0.118 0.000 2.808 154 V HA 0.804 4.924 4.120 0.001 0.000 0.308 154 V C -1.027 174.999 176.094 -0.113 0.000 1.099 154 V CA -1.006 61.129 62.300 -0.274 0.000 0.920 154 V CB 1.939 33.303 31.823 -0.765 0.000 1.014 154 V HN 0.884 nan 8.190 nan 0.000 0.425 155 K N 4.087 124.439 120.400 -0.079 0.000 2.263 155 K HA 0.479 4.799 4.320 0.001 0.000 0.272 155 K C -1.292 175.286 176.600 -0.037 0.000 1.033 155 K CA -0.456 55.782 56.287 -0.083 0.000 0.884 155 K CB 1.135 33.429 32.500 -0.344 0.000 1.107 155 K HN 0.755 nan 8.250 nan 0.000 0.460 156 D N 3.044 123.428 120.400 -0.027 0.000 2.441 156 D HA 0.178 4.819 4.640 0.001 0.000 0.231 156 D C -1.223 175.105 176.300 0.046 0.000 1.073 156 D CA -0.182 53.859 54.000 0.070 0.000 0.850 156 D CB 1.389 42.303 40.800 0.191 0.000 1.062 156 D HN 0.351 nan 8.370 nan 0.000 0.524 157 T N 4.997 119.561 114.554 0.018 0.000 2.910 157 T HA 0.521 4.871 4.350 0.001 0.000 0.323 157 T C -0.119 174.539 174.700 -0.071 0.000 1.091 157 T CA -0.378 61.643 62.100 -0.132 0.000 0.960 157 T CB -0.160 68.423 68.868 -0.475 0.000 1.024 157 T HN 0.401 nan 8.240 nan 0.000 0.509 158 I N 1.489 122.040 120.570 -0.032 0.000 2.828 158 I HA 0.226 4.397 4.170 0.001 0.000 0.295 158 I C 0.303 176.418 176.117 -0.004 0.000 1.459 158 I CA -0.655 60.628 61.300 -0.028 0.000 1.015 158 I CB 2.225 40.148 38.000 -0.129 0.000 1.345 158 I HN 0.414 nan 8.210 nan 0.000 0.449 159 E N 2.547 122.749 120.200 0.004 0.000 2.371 159 E HA -0.044 4.307 4.350 0.001 0.000 0.194 159 E C 0.150 176.767 176.600 0.029 0.000 1.012 159 E CA 0.187 56.597 56.400 0.018 0.000 0.860 159 E CB 0.020 29.732 29.700 0.020 0.000 0.811 159 E HN 0.309 nan 8.360 nan 0.000 0.502 160 N N 1.862 120.578 118.700 0.026 0.000 2.421 160 N HA 0.001 4.741 4.740 0.001 0.000 0.260 160 N C 0.405 175.970 175.510 0.092 0.000 1.173 160 N CA 0.076 53.158 53.050 0.052 0.000 0.960 160 N CB 0.308 38.825 38.487 0.049 0.000 1.273 160 N HN 0.137 nan 8.380 nan 0.000 0.497 161 I N 3.727 124.343 120.570 0.076 0.000 2.756 161 I HA -0.134 4.036 4.170 0.001 0.000 0.262 161 I C 1.494 177.661 176.117 0.085 0.000 1.225 161 I CA 0.590 61.940 61.300 0.084 0.000 1.472 161 I CB 0.195 38.231 38.000 0.061 0.000 1.094 161 I HN 0.565 nan 8.210 nan 0.000 0.454 162 I N -0.014 120.601 120.570 0.075 0.000 2.226 162 I HA -0.352 3.819 4.170 0.001 0.000 0.245 162 I C 2.437 178.585 176.117 0.051 0.000 1.100 162 I CA 1.610 62.940 61.300 0.050 0.000 1.374 162 I CB -0.588 37.435 38.000 0.038 0.000 1.057 162 I HN 0.322 nan 8.210 nan 0.000 0.413 163 H N 0.604 119.668 119.070 -0.010 0.000 2.352 163 H HA -0.168 4.388 4.556 0.001 0.000 0.299 163 H C 2.244 177.555 175.328 -0.028 0.000 1.097 163 H CA 2.338 58.360 56.048 -0.044 0.000 1.311 163 H CB 0.045 29.808 29.762 0.003 0.000 1.377 163 H HN 0.148 nan 8.280 nan 0.000 0.504 164 T N 0.628 115.332 114.554 0.251 0.000 2.737 164 T HA -0.101 4.250 4.350 0.001 0.000 0.265 164 T C 2.185 176.994 174.700 0.182 0.000 1.038 164 T CA 1.265 63.553 62.100 0.314 0.000 1.144 164 T CB -0.306 68.694 68.868 0.221 0.000 0.866 164 T HN 0.234 nan 8.240 nan 0.000 0.434 165 L N 0.994 122.263 121.223 0.076 0.000 2.127 165 L HA -0.149 4.192 4.340 0.001 0.000 0.211 165 L C 2.382 179.240 176.870 -0.019 0.000 1.089 165 L CA 1.085 55.944 54.840 0.031 0.000 0.757 165 L CB -0.525 41.543 42.059 0.015 0.000 0.899 165 L HN 0.164 nan 8.230 nan 0.000 0.434 166 D N -0.880 119.453 120.400 -0.112 0.000 2.178 166 D HA -0.199 4.441 4.640 0.001 0.000 0.201 166 D C 2.027 178.200 176.300 -0.212 0.000 0.980 166 D CA 1.226 55.105 54.000 -0.202 0.000 0.842 166 D CB -0.147 40.460 40.800 -0.323 0.000 0.948 166 D HN 0.339 nan 8.370 nan 0.000 0.472 167 Y N 0.795 121.029 120.300 -0.109 0.000 2.151 167 Y HA -0.231 4.319 4.550 0.001 0.000 0.284 167 Y C 2.511 178.372 175.900 -0.066 0.000 1.166 167 Y CA 1.298 59.345 58.100 -0.088 0.000 1.163 167 Y CB -0.125 38.284 38.460 -0.085 0.000 0.974 167 Y HN -0.124 nan 8.280 nan 0.000 0.511 168 K N 0.485 120.942 120.400 0.095 0.000 2.025 168 K HA -0.173 4.148 4.320 0.001 0.000 0.207 168 K C 2.242 178.846 176.600 0.006 0.000 1.049 168 K CA 1.242 57.548 56.287 0.032 0.000 0.933 168 K CB -0.164 32.343 32.500 0.012 0.000 0.714 168 K HN 0.097 nan 8.250 nan 0.000 0.438 169 R N -0.070 120.424 120.500 -0.011 0.000 2.112 169 R HA -0.171 4.169 4.340 0.001 0.000 0.242 169 R C 1.519 177.806 176.300 -0.023 0.000 1.137 169 R CA 1.908 57.994 56.100 -0.023 0.000 0.944 169 R CB -0.294 29.982 30.300 -0.040 0.000 0.857 169 R HN 0.127 nan 8.270 nan 0.000 0.435 170 L N 0.524 121.728 121.223 -0.031 0.000 2.446 170 L HA 0.115 4.456 4.340 0.001 0.000 0.219 170 L C -0.049 176.824 176.870 0.004 0.000 1.116 170 L CA 1.015 55.841 54.840 -0.023 0.000 0.844 170 L CB -0.004 42.027 42.059 -0.047 0.000 0.970 170 L HN 0.208 nan 8.230 nan 0.000 0.457 171 N N -0.469 118.244 118.700 0.021 0.000 2.750 171 N HA 0.188 4.929 4.740 0.001 0.000 0.253 171 N C -2.149 173.370 175.510 0.016 0.000 1.408 171 N CA -0.851 52.218 53.050 0.031 0.000 0.780 171 N CB 1.458 39.985 38.487 0.067 0.000 1.191 171 N HN -0.092 nan 8.380 nan 0.000 0.511 172 P HA -0.110 nan 4.420 nan 0.000 0.217 172 P C 0.858 178.153 177.300 -0.009 0.000 1.148 172 P CA 1.311 64.409 63.100 -0.003 0.000 0.828 172 P CB 0.376 32.074 31.700 -0.004 0.000 0.783 173 N N -1.479 117.216 118.700 -0.007 0.000 2.412 173 N HA 0.028 4.769 4.740 0.001 0.000 0.184 173 N C 0.822 176.316 175.510 -0.026 0.000 1.101 173 N CA 0.151 53.193 53.050 -0.013 0.000 0.881 173 N CB -0.232 38.250 38.487 -0.009 0.000 0.969 173 N HN 0.283 nan 8.380 nan 0.000 0.459 174 M N 1.367 120.950 119.600 -0.028 0.000 2.217 174 M HA 0.162 4.643 4.480 0.001 0.000 0.354 174 M C -0.627 175.610 176.300 -0.105 0.000 1.225 174 M CA -0.259 55.008 55.300 -0.055 0.000 1.137 174 M CB 0.813 33.399 32.600 -0.024 0.000 1.576 174 M HN -0.134 nan 8.290 nan 0.000 0.461 175 L N 5.280 126.412 121.223 -0.152 0.000 2.349 175 L HA 0.409 4.750 4.340 0.001 0.000 0.275 175 L C -0.920 175.678 176.870 -0.453 0.000 1.115 175 L CA -0.630 54.046 54.840 -0.275 0.000 0.820 175 L CB 1.249 43.197 42.059 -0.185 0.000 1.135 175 L HN 0.471 nan 8.230 nan 0.000 0.445 176 V N 3.925 123.492 119.914 -0.578 0.000 2.447 176 V HA 0.374 4.495 4.120 0.001 0.000 0.292 176 V C -0.932 174.866 176.094 -0.494 0.000 1.021 176 V CA -0.659 61.379 62.300 -0.436 0.000 0.850 176 V CB 1.264 32.986 31.823 -0.168 0.000 1.005 176 V HN 0.436 nan 8.190 nan 0.000 0.426 177 Y N 1.713 121.964 120.300 -0.083 0.000 2.446 177 Y HA 0.642 5.193 4.550 0.001 0.000 0.338 177 Y C 0.698 176.541 175.900 -0.095 0.000 1.055 177 Y CA -0.628 57.415 58.100 -0.094 0.000 1.101 177 Y CB 2.163 40.533 38.460 -0.149 0.000 1.221 177 Y HN 0.556 nan 8.280 nan 0.000 0.460 178 S N 0.403 116.155 115.700 0.087 0.000 2.578 178 S HA 0.430 4.900 4.470 0.001 0.000 0.283 178 S C 0.923 175.508 174.600 -0.025 0.000 1.195 178 S CA -0.233 57.986 58.200 0.032 0.000 1.050 178 S CB 0.869 64.090 63.200 0.034 0.000 1.012 178 S HN 0.960 nan 8.310 nan 0.000 0.511 179 G N 1.943 110.708 108.800 -0.059 0.000 3.181 179 G HA2 0.177 4.138 3.960 0.001 0.000 0.219 179 G HA3 0.177 4.138 3.960 0.001 0.000 0.219 179 G C 0.291 175.135 174.900 -0.094 0.000 1.182 179 G CA -0.105 44.920 45.100 -0.126 0.000 0.791 179 G HN 0.671 nan 8.290 nan 0.000 0.537 180 S N -0.392 115.281 115.700 -0.046 0.000 2.462 180 S HA 0.263 4.733 4.470 0.001 0.000 0.294 180 S C 0.726 175.330 174.600 0.008 0.000 1.144 180 S CA -0.674 57.516 58.200 -0.017 0.000 1.088 180 S CB 1.312 64.515 63.200 0.006 0.000 1.009 180 S HN 0.195 nan 8.310 nan 0.000 0.484 181 D N 3.787 124.205 120.400 0.030 0.000 2.224 181 D HA -0.047 4.594 4.640 0.001 0.000 0.205 181 D C 1.429 177.812 176.300 0.137 0.000 0.965 181 D CA 1.192 55.252 54.000 0.099 0.000 0.852 181 D CB 0.125 40.989 40.800 0.107 0.000 0.947 181 D HN 0.635 nan 8.370 nan 0.000 0.494 182 M N 0.012 119.665 119.600 0.088 0.000 2.619 182 M HA 0.016 4.497 4.480 0.001 0.000 0.251 182 M C 1.310 177.672 176.300 0.103 0.000 1.106 182 M CA 0.560 55.925 55.300 0.107 0.000 1.086 182 M CB 0.389 33.037 32.600 0.079 0.000 1.465 182 M HN -0.090 nan 8.290 nan 0.000 0.506 183 L N -0.531 120.735 121.223 0.071 0.000 2.965 183 L HA 0.216 4.557 4.340 0.001 0.000 0.254 183 L C 1.488 178.378 176.870 0.034 0.000 1.220 183 L CA -0.309 54.564 54.840 0.055 0.000 1.023 183 L CB 0.034 42.120 42.059 0.045 0.000 1.355 183 L HN 0.256 nan 8.230 nan 0.000 0.545 184 I N 0.482 121.069 120.570 0.028 0.000 2.163 184 I HA -0.243 3.928 4.170 0.001 0.000 0.240 184 I C 2.764 178.873 176.117 -0.014 0.000 1.081 184 I CA 1.459 62.757 61.300 -0.004 0.000 1.353 184 I CB -0.241 37.739 38.000 -0.033 0.000 1.054 184 I HN 0.325 nan 8.210 nan 0.000 0.407 185 A N 0.226 123.033 122.820 -0.021 0.000 1.933 185 A HA -0.196 4.124 4.320 0.001 0.000 0.218 185 A C 2.385 179.957 177.584 -0.020 0.000 1.175 185 A CA 2.491 54.504 52.037 -0.040 0.000 0.628 185 A CB -1.018 17.934 19.000 -0.081 0.000 0.814 185 A HN 0.401 nan 8.150 nan 0.000 0.444 186 T N -0.706 113.849 114.554 0.002 0.000 2.809 186 T HA -0.054 4.296 4.350 0.001 0.000 0.260 186 T C 1.900 176.607 174.700 0.012 0.000 1.039 186 T CA 1.272 63.379 62.100 0.013 0.000 1.141 186 T CB -0.351 68.538 68.868 0.034 0.000 0.869 186 T HN 0.129 nan 8.240 nan 0.000 0.437 187 V N 1.974 121.897 119.914 0.016 0.000 2.324 187 V HA -0.238 3.883 4.120 0.001 0.000 0.250 187 V C 2.867 178.966 176.094 0.008 0.000 1.060 187 V CA 1.940 64.250 62.300 0.016 0.000 1.042 187 V CB -1.132 30.706 31.823 0.024 0.000 0.650 187 V HN 0.539 nan 8.190 nan 0.000 0.450 188 A N -0.449 122.371 122.820 0.000 0.000 1.969 188 A HA -0.156 4.165 4.320 0.001 0.000 0.218 188 A C 2.331 179.910 177.584 -0.008 0.000 1.169 188 A CA 2.042 54.075 52.037 -0.006 0.000 0.635 188 A CB -0.448 18.542 19.000 -0.017 0.000 0.810 188 A HN 0.567 nan 8.150 nan 0.000 0.445 189 S N -1.598 114.097 115.700 -0.009 0.000 2.528 189 S HA 0.020 4.490 4.470 0.001 0.000 0.219 189 S C 1.409 176.007 174.600 -0.004 0.000 0.985 189 S CA 1.053 59.248 58.200 -0.010 0.000 0.914 189 S CB 0.040 63.232 63.200 -0.014 0.000 0.776 189 S HN 0.538 nan 8.310 nan 0.000 0.526 190 T N 0.719 115.273 114.554 0.000 0.000 3.174 190 T HA 0.433 4.783 4.350 0.001 0.000 0.269 190 T C 1.072 175.772 174.700 0.001 0.000 1.017 190 T CA 0.634 62.736 62.100 0.003 0.000 0.899 190 T CB -0.536 68.337 68.868 0.009 0.000 1.077 190 T HN 0.531 nan 8.240 nan 0.000 0.552 191 G N 1.409 110.207 108.800 -0.003 0.000 2.136 191 G HA2 -0.188 3.772 3.960 0.001 0.000 0.242 191 G HA3 -0.188 3.772 3.960 0.001 0.000 0.242 191 G C -0.035 174.858 174.900 -0.013 0.000 0.989 191 G CA 0.354 45.450 45.100 -0.007 0.000 0.682 191 G HN 0.562 nan 8.290 nan 0.000 0.522 192 L N -0.355 120.861 121.223 -0.011 0.000 2.416 192 L HA 0.506 4.846 4.340 0.001 0.000 0.263 192 L C 1.024 177.876 176.870 -0.030 0.000 1.065 192 L CA -0.920 53.904 54.840 -0.027 0.000 0.798 192 L CB 0.578 42.629 42.059 -0.013 0.000 1.267 192 L HN -0.069 nan 8.230 nan 0.000 0.467 193 D N 0.208 120.560 120.400 -0.081 0.000 2.349 193 D HA 0.219 4.859 4.640 0.001 0.000 0.215 193 D C 0.691 177.072 176.300 0.134 0.000 1.016 193 D CA 0.754 54.719 54.000 -0.058 0.000 0.870 193 D CB 0.976 41.627 40.800 -0.249 0.000 0.917 193 D HN 0.697 nan 8.370 nan 0.000 0.524 194 G N 0.254 109.153 108.800 0.166 0.000 2.278 194 G HA2 -0.081 3.879 3.960 0.001 0.000 0.265 194 G HA3 -0.081 3.879 3.960 0.001 0.000 0.265 194 G C -1.482 173.532 174.900 0.191 0.000 1.329 194 G CA -0.908 44.303 45.100 0.184 0.000 1.017 194 G HN 0.083 nan 8.290 nan 0.000 0.472 195 N N -0.767 117.964 118.700 0.053 0.000 2.235 195 N HA 0.495 5.235 4.740 0.001 0.000 0.293 195 N C -1.120 174.289 175.510 -0.168 0.000 1.083 195 N CA -0.526 52.507 53.050 -0.029 0.000 0.801 195 N CB 2.930 41.393 38.487 -0.040 0.000 1.559 195 N HN 0.395 nan 8.380 nan 0.000 0.472 196 V N 1.547 121.326 119.914 -0.226 0.000 2.320 196 V HA 0.431 4.552 4.120 0.001 0.000 0.265 196 V C 0.059 176.022 176.094 -0.218 0.000 1.048 196 V CA -0.492 61.611 62.300 -0.329 0.000 0.865 196 V CB 0.359 31.853 31.823 -0.549 0.000 1.043 196 V HN 0.752 nan 8.190 nan 0.000 0.474 197 A N 3.898 126.619 122.820 -0.165 0.000 2.267 197 A HA 0.768 5.088 4.320 0.001 0.000 0.315 197 A C 1.195 178.721 177.584 -0.097 0.000 1.297 197 A CA 0.110 52.084 52.037 -0.104 0.000 0.865 197 A CB 1.327 20.278 19.000 -0.083 0.000 1.165 197 A HN 1.010 nan 8.150 nan 0.000 0.513 198 A N 2.716 125.499 122.820 -0.062 0.000 1.908 198 A HA 0.011 4.331 4.320 0.001 0.000 0.218 198 A C 2.082 179.574 177.584 -0.154 0.000 1.181 198 A CA 2.304 54.318 52.037 -0.038 0.000 0.627 198 A CB -0.870 18.153 19.000 0.040 0.000 0.818 198 A HN 1.410 nan 8.150 nan 0.000 0.445 199 G N -0.417 108.251 108.800 -0.220 0.000 2.559 199 G HA2 -0.044 3.917 3.960 0.001 0.000 0.216 199 G HA3 -0.044 3.917 3.960 0.001 0.000 0.216 199 G C 1.687 176.197 174.900 -0.649 0.000 1.126 199 G CA 1.347 46.044 45.100 -0.672 0.000 0.778 199 G HN 0.866 nan 8.290 nan 0.000 0.543 200 S N 0.475 115.991 115.700 -0.307 0.000 2.515 200 S HA -0.057 4.414 4.470 0.001 0.000 0.231 200 S C 1.942 176.427 174.600 -0.193 0.000 0.987 200 S CA 0.690 58.742 58.200 -0.246 0.000 0.936 200 S CB -0.334 62.756 63.200 -0.183 0.000 0.766 200 S HN 0.364 nan 8.310 nan 0.000 0.528 201 N N 1.574 120.170 118.700 -0.173 0.000 2.104 201 N HA -0.135 4.605 4.740 0.001 0.000 0.190 201 N C 1.534 177.142 175.510 0.163 0.000 1.024 201 N CA 2.110 55.199 53.050 0.065 0.000 0.853 201 N CB -0.320 38.268 38.487 0.168 0.000 1.008 201 N HN 0.898 nan 8.380 nan 0.000 0.424 202 Y N -1.661 118.712 120.300 0.121 0.000 2.498 202 Y HA 0.456 5.007 4.550 0.001 0.000 0.259 202 Y C 0.931 176.839 175.900 0.013 0.000 1.086 202 Y CA -0.172 57.999 58.100 0.119 0.000 1.287 202 Y CB 0.039 38.628 38.460 0.214 0.000 1.146 202 Y HN -0.191 nan 8.280 nan 0.000 0.523 203 L N 3.359 124.521 121.223 -0.102 0.000 2.839 203 L HA 0.351 4.691 4.340 0.001 0.000 0.259 203 L C -1.784 174.972 176.870 -0.190 0.000 1.369 203 L CA -1.468 53.271 54.840 -0.167 0.000 0.845 203 L CB 1.254 43.190 42.059 -0.206 0.000 1.181 203 L HN -0.089 nan 8.230 nan 0.000 0.529 204 P HA -0.186 nan 4.420 nan 0.000 0.216 204 P C 0.877 178.095 177.300 -0.137 0.000 1.150 204 P CA 1.368 64.388 63.100 -0.133 0.000 0.837 204 P CB 0.549 32.200 31.700 -0.081 0.000 0.786 205 E N 0.031 120.164 120.200 -0.112 0.000 2.058 205 E HA -0.131 4.220 4.350 0.001 0.000 0.194 205 E C 2.205 178.723 176.600 -0.137 0.000 0.997 205 E CA 1.195 57.534 56.400 -0.102 0.000 0.801 205 E CB -1.242 28.413 29.700 -0.075 0.000 0.746 205 E HN 0.056 nan 8.360 nan 0.000 0.450 206 V N 1.122 120.924 119.914 -0.186 0.000 2.295 206 V HA -0.279 3.841 4.120 0.001 0.000 0.246 206 V C 2.563 178.477 176.094 -0.300 0.000 1.049 206 V CA 2.206 64.366 62.300 -0.233 0.000 1.024 206 V CB -1.167 30.489 31.823 -0.279 0.000 0.648 206 V HN 0.552 nan 8.190 nan 0.000 0.447 207 T N -1.999 112.334 114.554 -0.368 0.000 2.821 207 T HA -0.122 4.228 4.350 0.001 0.000 0.267 207 T C 1.804 176.384 174.700 -0.199 0.000 1.046 207 T CA 1.515 63.411 62.100 -0.340 0.000 1.139 207 T CB -0.475 68.199 68.868 -0.323 0.000 0.871 207 T HN 0.232 nan 8.240 nan 0.000 0.454 208 V N 1.901 121.718 119.914 -0.162 0.000 2.427 208 V HA -0.138 3.982 4.120 0.001 0.000 0.248 208 V C 2.977 179.010 176.094 -0.101 0.000 1.051 208 V CA 2.174 64.405 62.300 -0.115 0.000 1.048 208 V CB -1.163 30.602 31.823 -0.096 0.000 0.666 208 V HN 0.581 nan 8.190 nan 0.000 0.456 209 T N 0.059 114.547 114.554 -0.110 0.000 2.942 209 T HA 0.047 4.398 4.350 0.001 0.000 0.265 209 T C 1.821 176.466 174.700 -0.091 0.000 1.062 209 T CA 1.136 63.182 62.100 -0.089 0.000 1.139 209 T CB -0.156 68.661 68.868 -0.085 0.000 0.883 209 T HN 0.332 nan 8.240 nan 0.000 0.468 210 I N 1.170 121.670 120.570 -0.116 0.000 2.127 210 I HA -0.196 3.975 4.170 0.001 0.000 0.241 210 I C 2.704 178.771 176.117 -0.083 0.000 1.075 210 I CA 1.244 62.481 61.300 -0.104 0.000 1.334 210 I CB -0.382 37.546 38.000 -0.119 0.000 1.040 210 I HN 0.113 nan 8.210 nan 0.000 0.405 211 K N 1.926 122.277 120.400 -0.081 0.000 2.000 211 K HA -0.272 4.048 4.320 0.001 0.000 0.218 211 K C 2.077 178.647 176.600 -0.051 0.000 1.053 211 K CA 2.105 58.356 56.287 -0.060 0.000 0.946 211 K CB -0.230 32.233 32.500 -0.062 0.000 0.723 211 K HN 0.310 nan 8.250 nan 0.000 0.446 212 K N 0.612 120.980 120.400 -0.054 0.000 2.032 212 K HA -0.140 4.180 4.320 0.001 0.000 0.209 212 K C 2.418 178.992 176.600 -0.043 0.000 1.048 212 K CA 1.695 57.955 56.287 -0.044 0.000 0.927 212 K CB -0.338 32.136 32.500 -0.044 0.000 0.712 212 K HN 0.160 nan 8.250 nan 0.000 0.441 213 L N 0.800 121.993 121.223 -0.051 0.000 2.013 213 L HA -0.253 4.087 4.340 0.001 0.000 0.212 213 L C 2.661 179.503 176.870 -0.047 0.000 1.073 213 L CA 1.459 56.269 54.840 -0.050 0.000 0.753 213 L CB -0.648 41.375 42.059 -0.060 0.000 0.890 213 L HN 0.275 nan 8.230 nan 0.000 0.432 214 A N -1.130 121.660 122.820 -0.050 0.000 2.014 214 A HA -0.136 4.185 4.320 0.001 0.000 0.218 214 A C 2.193 179.758 177.584 -0.032 0.000 1.163 214 A CA 1.123 53.134 52.037 -0.044 0.000 0.652 214 A CB -0.265 18.708 19.000 -0.045 0.000 0.808 214 A HN 0.286 nan 8.150 nan 0.000 0.449 215 M N -0.197 119.385 119.600 -0.030 0.000 2.562 215 M HA 0.015 4.496 4.480 0.001 0.000 0.257 215 M C 0.888 177.175 176.300 -0.021 0.000 1.099 215 M CA 0.899 56.185 55.300 -0.023 0.000 1.099 215 M CB -0.981 31.607 32.600 -0.021 0.000 1.427 215 M HN 0.474 nan 8.290 nan 0.000 0.489 216 E N -0.030 120.156 120.200 -0.024 0.000 2.444 216 E HA 0.103 4.453 4.350 0.001 0.000 0.191 216 E C 0.031 176.618 176.600 -0.022 0.000 1.041 216 E CA -0.246 56.141 56.400 -0.022 0.000 0.883 216 E CB 0.370 30.055 29.700 -0.024 0.000 1.024 216 E HN 0.144 nan 8.360 nan 0.000 0.470 217 R N 0.191 120.677 120.500 -0.023 0.000 3.770 217 R HA -0.190 4.150 4.340 0.001 0.000 0.305 217 R C -0.573 175.711 176.300 -0.027 0.000 1.184 217 R CA 0.707 56.794 56.100 -0.023 0.000 0.823 217 R CB -2.364 27.926 30.300 -0.017 0.000 1.285 217 R HN 0.197 nan 8.270 nan 0.000 0.499 218 K N 0.894 121.274 120.400 -0.032 0.000 2.518 218 K HA 0.133 4.453 4.320 0.001 0.000 0.244 218 K C 1.491 178.060 176.600 -0.050 0.000 1.232 218 K CA -0.271 55.994 56.287 -0.037 0.000 1.189 218 K CB 0.078 32.556 32.500 -0.036 0.000 1.737 218 K HN 0.024 nan 8.250 nan 0.000 0.333 219 I N 1.184 121.725 120.570 -0.049 0.000 2.286 219 I HA -0.227 3.944 4.170 0.001 0.000 0.245 219 I C 1.262 177.324 176.117 -0.091 0.000 1.104 219 I CA 1.776 63.037 61.300 -0.064 0.000 1.397 219 I CB 0.152 38.123 38.000 -0.047 0.000 1.072 219 I HN 0.386 nan 8.210 nan 0.000 0.417 220 D N 0.409 120.765 120.400 -0.072 0.000 2.117 220 D HA -0.212 4.428 4.640 0.001 0.000 0.197 220 D C 2.099 178.336 176.300 -0.104 0.000 0.987 220 D CA 1.266 55.216 54.000 -0.082 0.000 0.829 220 D CB -0.182 40.592 40.800 -0.044 0.000 0.961 220 D HN 0.503 nan 8.370 nan 0.000 0.460 221 E N 0.082 120.233 120.200 -0.080 0.000 2.106 221 E HA -0.087 4.263 4.350 0.001 0.000 0.192 221 E C 2.033 178.568 176.600 -0.109 0.000 0.984 221 E CA 0.684 57.037 56.400 -0.078 0.000 0.806 221 E CB 0.071 29.739 29.700 -0.053 0.000 0.750 221 E HN 0.161 nan 8.360 nan 0.000 0.458 222 A N 1.025 123.776 122.820 -0.116 0.000 1.908 222 A HA -0.177 4.143 4.320 0.001 0.000 0.218 222 A C 2.137 179.596 177.584 -0.207 0.000 1.181 222 A CA 1.052 53.012 52.037 -0.130 0.000 0.627 222 A CB -0.608 18.328 19.000 -0.108 0.000 0.818 222 A HN 0.215 nan 8.150 nan 0.000 0.445 223 L N -0.803 120.238 121.223 -0.303 0.000 2.093 223 L HA -0.154 4.187 4.340 0.001 0.000 0.208 223 L C 2.675 179.114 176.870 -0.718 0.000 1.085 223 L CA 1.505 55.966 54.840 -0.631 0.000 0.755 223 L CB -0.409 41.233 42.059 -0.696 0.000 0.904 223 L HN 0.441 nan 8.230 nan 0.000 0.435 224 K N 0.527 120.718 120.400 -0.348 0.000 2.032 224 K HA -0.238 4.083 4.320 0.001 0.000 0.209 224 K C 2.147 178.703 176.600 -0.074 0.000 1.048 224 K CA 1.611 57.807 56.287 -0.152 0.000 0.927 224 K CB -0.126 32.334 32.500 -0.066 0.000 0.712 224 K HN 0.135 nan 8.250 nan 0.000 0.441 225 L N 1.500 122.668 121.223 -0.091 0.000 2.131 225 L HA -0.114 4.227 4.340 0.001 0.000 0.206 225 L C 2.511 179.386 176.870 0.009 0.000 1.087 225 L CA 1.628 56.449 54.840 -0.031 0.000 0.767 225 L CB -0.644 41.381 42.059 -0.056 0.000 0.917 225 L HN 0.181 nan 8.230 nan 0.000 0.441 226 Q N -0.295 119.470 119.800 -0.057 0.000 2.112 226 Q HA -0.247 4.094 4.340 0.001 0.000 0.206 226 Q C 2.069 178.207 176.000 0.231 0.000 0.987 226 Q CA 2.332 58.157 55.803 0.037 0.000 0.858 226 Q CB -0.613 28.084 28.738 -0.069 0.000 0.905 226 Q HN 0.624 nan 8.270 nan 0.000 0.420 227 F N -0.738 119.243 119.950 0.051 0.000 2.234 227 F HA -0.152 4.376 4.527 0.001 0.000 0.299 227 F C 1.970 177.802 175.800 0.054 0.000 1.087 227 F CA 0.132 58.158 58.000 0.045 0.000 1.340 227 F CB -0.022 38.996 39.000 0.030 0.000 1.031 227 F HN 0.107 nan 8.300 nan 0.000 0.500 228 L N -0.419 120.945 121.223 0.234 0.000 1.994 228 L HA -0.288 4.052 4.340 0.001 0.000 0.208 228 L C 2.514 179.492 176.870 0.180 0.000 1.071 228 L CA 1.524 56.466 54.840 0.169 0.000 0.745 228 L CB -0.758 41.378 42.059 0.128 0.000 0.892 228 L HN 0.146 nan 8.230 nan 0.000 0.431 229 H N 0.288 119.403 119.070 0.075 0.000 2.390 229 H HA -0.221 4.336 4.556 0.001 0.000 0.298 229 H C 1.825 177.210 175.328 0.094 0.000 1.106 229 H CA 2.015 58.101 56.048 0.063 0.000 1.297 229 H CB -0.096 29.679 29.762 0.020 0.000 1.375 229 H HN 0.301 nan 8.280 nan 0.000 0.509 230 D N 0.240 120.696 120.400 0.095 0.000 2.149 230 D HA -0.139 4.502 4.640 0.001 0.000 0.198 230 D C 2.022 178.325 176.300 0.004 0.000 0.990 230 D CA 1.349 55.369 54.000 0.034 0.000 0.839 230 D CB -0.253 40.605 40.800 0.095 0.000 0.948 230 D HN 0.622 nan 8.370 nan 0.000 0.460 231 E N 0.025 120.248 120.200 0.038 0.000 2.110 231 E HA -0.107 4.244 4.350 0.001 0.000 0.193 231 E C 2.220 178.838 176.600 0.029 0.000 0.988 231 E CA 0.553 56.972 56.400 0.031 0.000 0.804 231 E CB 0.186 29.918 29.700 0.054 0.000 0.745 231 E HN 0.115 nan 8.360 nan 0.000 0.458 232 V N 1.432 121.367 119.914 0.035 0.000 2.323 232 V HA -0.227 3.893 4.120 0.001 0.000 0.244 232 V C 2.199 178.309 176.094 0.027 0.000 1.041 232 V CA 1.044 63.383 62.300 0.066 0.000 1.025 232 V CB -0.385 31.523 31.823 0.142 0.000 0.656 232 V HN 0.266 nan 8.190 nan 0.000 0.451 233 I N 0.559 121.098 120.570 -0.053 0.000 2.151 233 I HA -0.275 3.895 4.170 0.001 0.000 0.243 233 I C 2.557 178.677 176.117 0.005 0.000 1.080 233 I CA 1.827 63.118 61.300 -0.016 0.000 1.339 233 I CB -1.386 36.573 38.000 -0.069 0.000 1.039 233 I HN 0.466 nan 8.210 nan 0.000 0.409 234 E N 0.781 120.974 120.200 -0.012 0.000 2.085 234 E HA -0.195 4.156 4.350 0.001 0.000 0.194 234 E C 2.319 178.900 176.600 -0.031 0.000 0.994 234 E CA 1.472 57.860 56.400 -0.019 0.000 0.801 234 E CB -0.153 29.533 29.700 -0.025 0.000 0.743 234 E HN 0.537 nan 8.360 nan 0.000 0.453 235 A N 1.302 124.110 122.820 -0.021 0.000 1.930 235 A HA -0.184 4.137 4.320 0.001 0.000 0.217 235 A C 2.297 179.858 177.584 -0.037 0.000 1.175 235 A CA 1.691 53.705 52.037 -0.039 0.000 0.627 235 A CB -0.640 18.352 19.000 -0.014 0.000 0.815 235 A HN 0.322 nan 8.150 nan 0.000 0.443 236 S N 0.012 115.709 115.700 -0.005 0.000 2.419 236 S HA -0.204 4.266 4.470 0.001 0.000 0.235 236 S C 1.885 176.505 174.600 0.032 0.000 1.019 236 S CA 1.419 59.631 58.200 0.020 0.000 0.982 236 S CB -0.458 62.776 63.200 0.057 0.000 0.789 236 S HN 0.614 nan 8.310 nan 0.000 0.490 237 R N 0.247 120.748 120.500 0.002 0.000 2.236 237 R HA 0.302 4.643 4.340 0.001 0.000 0.208 237 R C 2.097 178.353 176.300 -0.074 0.000 1.036 237 R CA 0.961 57.057 56.100 -0.006 0.000 1.001 237 R CB -0.432 29.864 30.300 -0.007 0.000 0.896 237 R HN 0.483 nan 8.270 nan 0.000 0.464 238 I N -0.186 120.277 120.570 -0.178 0.000 2.163 238 I HA -0.284 3.887 4.170 0.001 0.000 0.243 238 I C 1.058 176.874 176.117 -0.502 0.000 1.085 238 I CA 1.710 62.756 61.300 -0.423 0.000 1.347 238 I CB -0.053 37.540 38.000 -0.679 0.000 1.044 238 I HN 0.103 nan 8.210 nan 0.000 0.408 239 F N 0.253 120.211 119.950 0.014 0.000 2.653 239 F HA 0.432 4.959 4.527 0.001 0.000 0.304 239 F C 0.796 176.622 175.800 0.043 0.000 1.092 239 F CA 0.026 58.039 58.000 0.021 0.000 1.279 239 F CB 0.646 39.653 39.000 0.012 0.000 1.044 239 F HN 0.050 nan 8.300 nan 0.000 0.564 240 G N 0.847 109.732 108.800 0.143 0.000 3.353 240 G HA2 -0.114 3.847 3.960 0.001 0.000 0.682 240 G HA3 -0.114 3.847 3.960 0.001 0.000 0.682 240 G C 0.565 175.555 174.900 0.150 0.000 1.192 240 G CA -0.227 44.957 45.100 0.139 0.000 1.111 240 G HN 0.261 nan 8.290 nan 0.000 0.493 241 S N 1.733 117.511 115.700 0.131 0.000 2.383 241 S HA -0.096 4.375 4.470 0.001 0.000 0.229 241 S C 2.376 177.095 174.600 0.197 0.000 1.030 241 S CA 1.717 60.008 58.200 0.152 0.000 1.002 241 S CB -0.208 63.076 63.200 0.139 0.000 0.829 241 S HN 0.795 nan 8.310 nan 0.000 0.467 242 L N 1.018 122.362 121.223 0.202 0.000 2.156 242 L HA 0.011 4.352 4.340 0.001 0.000 0.208 242 L C 2.914 179.995 176.870 0.351 0.000 1.095 242 L CA 1.154 56.146 54.840 0.254 0.000 0.770 242 L CB -0.549 41.643 42.059 0.221 0.000 0.914 242 L HN 0.333 nan 8.230 nan 0.000 0.439 243 S N -0.845 115.017 115.700 0.269 0.000 2.371 243 S HA -0.122 4.349 4.470 0.001 0.000 0.224 243 S C 2.176 176.947 174.600 0.285 0.000 1.029 243 S CA 1.294 59.641 58.200 0.245 0.000 0.978 243 S CB -0.031 63.266 63.200 0.161 0.000 0.833 243 S HN 0.311 nan 8.310 nan 0.000 0.466 244 S N 2.440 118.275 115.700 0.227 0.000 2.419 244 S HA -0.068 4.403 4.470 0.001 0.000 0.233 244 S C 1.661 176.347 174.600 0.144 0.000 1.016 244 S CA 0.746 59.046 58.200 0.167 0.000 0.974 244 S CB -0.446 62.833 63.200 0.132 0.000 0.786 244 S HN 0.438 nan 8.310 nan 0.000 0.492 245 N N 0.792 119.624 118.700 0.219 0.000 2.205 245 N HA -0.100 4.641 4.740 0.001 0.000 0.186 245 N C 1.317 176.901 175.510 0.123 0.000 1.015 245 N CA 1.237 54.409 53.050 0.203 0.000 0.862 245 N CB -0.482 38.138 38.487 0.221 0.000 0.986 245 N HN 0.499 nan 8.380 nan 0.000 0.429 246 Y N 0.837 121.187 120.300 0.083 0.000 2.133 246 Y HA -0.092 4.458 4.550 0.001 0.000 0.287 246 Y C 2.527 178.424 175.900 -0.005 0.000 1.134 246 Y CA 0.738 58.860 58.100 0.036 0.000 1.133 246 Y CB -0.752 37.730 38.460 0.037 0.000 0.987 246 Y HN -0.183 nan 8.280 nan 0.000 0.502 247 V N 0.250 120.260 119.914 0.161 0.000 2.287 247 V HA -0.314 3.806 4.120 0.001 0.000 0.248 247 V C 2.279 178.372 176.094 -0.003 0.000 1.053 247 V CA 1.881 64.207 62.300 0.044 0.000 1.027 247 V CB -0.853 30.974 31.823 0.007 0.000 0.646 247 V HN 0.386 nan 8.190 nan 0.000 0.447 248 L N -0.544 120.649 121.223 -0.051 0.000 2.083 248 L HA -0.168 4.172 4.340 0.001 0.000 0.209 248 L C 2.606 179.553 176.870 0.128 0.000 1.083 248 L CA 1.905 56.696 54.840 -0.082 0.000 0.752 248 L CB -1.075 40.638 42.059 -0.577 0.000 0.899 248 L HN 0.348 nan 8.230 nan 0.000 0.433 249 T N -0.472 114.153 114.554 0.119 0.000 2.674 249 T HA -0.249 4.101 4.350 0.001 0.000 0.265 249 T C 1.917 176.553 174.700 -0.107 0.000 1.039 249 T CA 1.588 63.734 62.100 0.077 0.000 1.150 249 T CB -0.144 68.690 68.868 -0.056 0.000 0.864 249 T HN 0.248 nan 8.240 nan 0.000 0.427 250 K N -0.185 120.157 120.400 -0.097 0.000 2.044 250 K HA -0.207 4.113 4.320 0.001 0.000 0.210 250 K C 2.237 178.789 176.600 -0.079 0.000 1.049 250 K CA 1.518 57.736 56.287 -0.115 0.000 0.927 250 K CB -0.353 32.128 32.500 -0.032 0.000 0.713 250 K HN 0.383 nan 8.250 nan 0.000 0.443 251 Y N 0.108 120.299 120.300 -0.181 0.000 2.145 251 Y HA -0.179 4.372 4.550 0.001 0.000 0.286 251 Y C 1.614 177.350 175.900 -0.273 0.000 1.145 251 Y CA 1.814 59.748 58.100 -0.277 0.000 1.148 251 Y CB -0.370 37.827 38.460 -0.438 0.000 0.981 251 Y HN 0.055 nan 8.280 nan 0.000 0.507 252 F N -0.650 119.209 119.950 -0.150 0.000 2.335 252 F HA -0.083 4.445 4.527 0.001 0.000 0.296 252 F C 2.136 177.827 175.800 -0.182 0.000 1.091 252 F CA 0.698 58.581 58.000 -0.196 0.000 1.399 252 F CB 0.076 39.086 39.000 0.016 0.000 1.067 252 F HN 0.030 nan 8.300 nan 0.000 0.520 253 Q N -0.628 119.139 119.800 -0.056 0.000 2.378 253 Q HA 0.253 4.593 4.340 0.001 0.000 0.216 253 Q C 1.787 177.623 176.000 -0.273 0.000 0.892 253 Q CA 0.881 56.564 55.803 -0.201 0.000 0.931 253 Q CB 0.871 29.367 28.738 -0.403 0.000 1.086 253 Q HN 0.477 nan 8.270 nan 0.000 0.528 254 G N 1.267 109.911 108.800 -0.260 0.000 2.175 254 G HA2 -0.282 3.679 3.960 0.001 0.000 0.244 254 G HA3 -0.282 3.679 3.960 0.001 0.000 0.244 254 G C -0.142 174.744 174.900 -0.025 0.000 0.982 254 G CA 0.572 45.602 45.100 -0.115 0.000 0.641 254 G HN 0.376 nan 8.290 nan 0.000 0.527 255 Y N 0.612 120.926 120.300 0.023 0.000 2.570 255 Y HA 0.761 5.311 4.550 0.001 0.000 0.345 255 Y C -0.201 175.699 175.900 0.000 0.000 1.014 255 Y CA -1.980 56.128 58.100 0.014 0.000 1.063 255 Y CB 1.074 39.547 38.460 0.022 0.000 1.272 255 Y HN 0.196 nan 8.280 nan 0.000 0.477 256 D N 1.471 121.997 120.400 0.209 0.000 2.326 256 D HA 0.298 4.939 4.640 0.001 0.000 0.248 256 D C -0.546 175.842 176.300 0.146 0.000 1.001 256 D CA -0.663 53.403 54.000 0.110 0.000 0.961 256 D CB 2.391 43.206 40.800 0.027 0.000 1.183 256 D HN 0.809 nan 8.370 nan 0.000 0.502 257 L N 0.683 121.967 121.223 0.102 0.000 3.110 257 L HA 0.288 4.629 4.340 0.001 0.000 0.266 257 L C 1.416 178.398 176.870 0.187 0.000 1.257 257 L CA -0.098 54.811 54.840 0.116 0.000 1.038 257 L CB -0.009 42.044 42.059 -0.009 0.000 1.395 257 L HN 0.899 nan 8.230 nan 0.000 0.566 258 G N 0.609 109.413 108.800 0.005 0.000 2.591 258 G HA2 -0.345 3.616 3.960 0.001 0.000 0.298 258 G HA3 -0.345 3.616 3.960 0.001 0.000 0.298 258 G C -0.472 174.169 174.900 -0.431 0.000 1.195 258 G CA 0.214 45.168 45.100 -0.244 0.000 0.989 258 G HN 0.202 nan 8.290 nan 0.000 0.551 259 Y N 1.917 122.272 120.300 0.091 0.000 2.524 259 Y HA 0.628 5.178 4.550 0.001 0.000 0.344 259 Y C -1.628 174.114 175.900 -0.264 0.000 1.012 259 Y CA -1.595 56.425 58.100 -0.134 0.000 1.068 259 Y CB 2.101 40.540 38.460 -0.034 0.000 1.249 259 Y HN 0.495 nan 8.280 nan 0.000 0.468 260 P HA 0.162 nan 4.420 nan 0.000 0.297 260 P C -1.085 176.046 177.300 -0.281 0.000 1.303 260 P CA -0.631 62.297 63.100 -0.287 0.000 0.753 260 P CB 0.855 32.334 31.700 -0.370 0.000 1.281 261 R N 0.270 120.453 120.500 -0.527 0.000 2.265 261 R HA 0.446 4.786 4.340 0.001 0.000 0.328 261 R C -2.466 173.540 176.300 -0.491 0.000 0.969 261 R CA -2.142 53.525 56.100 -0.722 0.000 0.832 261 R CB 0.357 29.988 30.300 -1.115 0.000 1.139 261 R HN 0.256 nan 8.270 nan 0.000 0.457 262 P HA -0.007 nan 4.420 nan 0.000 0.264 262 P C -2.033 174.932 177.300 -0.558 0.000 1.183 262 P CA -0.744 61.883 63.100 -0.788 0.000 0.763 262 P CB 0.474 31.777 31.700 -0.661 0.000 0.807 263 P HA 0.074 nan 4.420 nan 0.000 0.253 263 P C -0.145 176.706 177.300 -0.747 0.000 1.281 263 P CA 0.545 63.105 63.100 -0.899 0.000 0.792 263 P CB 0.223 31.721 31.700 -0.337 0.000 1.193 264 I N 1.242 121.507 120.570 -0.508 0.000 2.260 264 I HA 0.189 4.359 4.170 0.001 0.000 0.297 264 I C 0.543 176.493 176.117 -0.278 0.000 1.143 264 I CA -0.884 60.264 61.300 -0.253 0.000 1.271 264 I CB -1.465 36.474 38.000 -0.103 0.000 1.461 264 I HN -0.183 nan 8.210 nan 0.000 0.530 265 F N 7.373 127.302 119.950 -0.035 0.000 2.375 265 F HA 0.404 4.931 4.527 0.001 0.000 0.333 265 F C -1.530 174.243 175.800 -0.046 0.000 1.104 265 F CA -1.958 56.011 58.000 -0.050 0.000 1.149 265 F CB 0.451 39.428 39.000 -0.038 0.000 1.190 265 F HN 0.301 nan 8.300 nan 0.000 0.533 266 P HA 0.090 nan 4.420 nan 0.000 0.272 266 P C -0.538 176.799 177.300 0.063 0.000 1.223 266 P CA -0.186 62.955 63.100 0.068 0.000 0.784 266 P CB 0.694 32.474 31.700 0.132 0.000 0.923 267 L N 1.876 123.113 121.223 0.024 0.000 2.483 267 L HA 0.065 4.405 4.340 0.001 0.000 0.276 267 L C 1.315 178.144 176.870 -0.068 0.000 1.213 267 L CA -0.027 54.787 54.840 -0.044 0.000 0.843 267 L CB -0.267 41.745 42.059 -0.078 0.000 1.107 267 L HN 0.492 nan 8.230 nan 0.000 0.487 268 D N 0.244 120.567 120.400 -0.128 0.000 2.433 268 D HA 0.016 4.657 4.640 0.001 0.000 0.255 268 D C 0.502 176.726 176.300 -0.126 0.000 1.226 268 D CA -0.528 53.407 54.000 -0.108 0.000 1.015 268 D CB 0.570 41.300 40.800 -0.117 0.000 1.091 268 D HN 0.374 nan 8.370 nan 0.000 0.527 269 D N -0.778 119.567 120.400 -0.093 0.000 2.116 269 D HA -0.202 4.438 4.640 0.001 0.000 0.193 269 D C 1.588 177.817 176.300 -0.119 0.000 0.998 269 D CA 1.617 55.564 54.000 -0.087 0.000 0.836 269 D CB -0.175 40.590 40.800 -0.059 0.000 0.951 269 D HN 0.662 nan 8.370 nan 0.000 0.449 270 E N 1.080 121.196 120.200 -0.139 0.000 2.106 270 E HA -0.145 4.205 4.350 0.001 0.000 0.192 270 E C 1.778 178.235 176.600 -0.238 0.000 0.984 270 E CA 1.177 57.487 56.400 -0.150 0.000 0.806 270 E CB -0.083 29.542 29.700 -0.125 0.000 0.750 270 E HN 0.305 nan 8.360 nan 0.000 0.458 271 E N 0.191 120.150 120.200 -0.402 0.000 2.072 271 E HA -0.209 4.142 4.350 0.001 0.000 0.191 271 E C 2.007 178.372 176.600 -0.393 0.000 0.985 271 E CA 1.158 57.090 56.400 -0.781 0.000 0.801 271 E CB -0.144 28.913 29.700 -1.073 0.000 0.750 271 E HN 0.434 nan 8.360 nan 0.000 0.452 272 E N 1.237 121.292 120.200 -0.242 0.000 2.070 272 E HA -0.268 4.083 4.350 0.001 0.000 0.197 272 E C 2.144 178.662 176.600 -0.136 0.000 1.004 272 E CA 1.271 57.584 56.400 -0.145 0.000 0.805 272 E CB 0.064 29.698 29.700 -0.110 0.000 0.744 272 E HN 0.061 nan 8.360 nan 0.000 0.451 273 R N -0.197 120.227 120.500 -0.126 0.000 2.070 273 R HA -0.145 4.196 4.340 0.001 0.000 0.233 273 R C 2.708 178.960 176.300 -0.080 0.000 1.137 273 R CA 2.044 58.081 56.100 -0.104 0.000 0.945 273 R CB -0.150 30.101 30.300 -0.081 0.000 0.845 273 R HN 0.370 nan 8.270 nan 0.000 0.430 274 Q N 0.201 119.978 119.800 -0.038 0.000 2.135 274 Q HA -0.202 4.139 4.340 0.001 0.000 0.204 274 Q C 2.159 178.212 176.000 0.088 0.000 0.981 274 Q CA 1.113 56.953 55.803 0.060 0.000 0.856 274 Q CB -0.209 28.650 28.738 0.201 0.000 0.902 274 Q HN 0.212 nan 8.270 nan 0.000 0.425 275 L N 1.015 122.301 121.223 0.105 0.000 1.994 275 L HA -0.157 4.184 4.340 0.001 0.000 0.208 275 L C 2.093 178.883 176.870 -0.133 0.000 1.071 275 L CA 1.549 56.421 54.840 0.053 0.000 0.745 275 L CB -0.614 41.479 42.059 0.058 0.000 0.892 275 L HN 0.148 nan 8.230 nan 0.000 0.431 276 I N -0.466 119.949 120.570 -0.257 0.000 2.194 276 I HA -0.322 3.849 4.170 0.001 0.000 0.246 276 I C 2.479 178.410 176.117 -0.310 0.000 1.093 276 I CA 1.153 62.158 61.300 -0.493 0.000 1.355 276 I CB -0.443 37.215 38.000 -0.570 0.000 1.046 276 I HN 0.260 nan 8.210 nan 0.000 0.413 277 K N 0.891 121.196 120.400 -0.158 0.000 2.097 277 K HA -0.155 4.166 4.320 0.001 0.000 0.206 277 K C 1.960 178.526 176.600 -0.057 0.000 1.049 277 K CA 1.296 57.533 56.287 -0.083 0.000 0.933 277 K CB -0.139 32.337 32.500 -0.040 0.000 0.717 277 K HN 0.235 nan 8.250 nan 0.000 0.442 278 K N 0.536 120.904 120.400 -0.054 0.000 2.283 278 K HA -0.054 4.266 4.320 0.001 0.000 0.202 278 K C 1.849 178.447 176.600 -0.003 0.000 1.048 278 K CA 1.058 57.331 56.287 -0.023 0.000 0.948 278 K CB 0.095 32.582 32.500 -0.021 0.000 0.742 278 K HN 0.201 nan 8.250 nan 0.000 0.458 279 V N -3.395 116.499 119.914 -0.032 0.000 3.556 279 V HA 0.165 4.285 4.120 0.001 0.000 0.287 279 V C 1.633 177.802 176.094 0.125 0.000 1.422 279 V CA -0.011 62.330 62.300 0.068 0.000 1.038 279 V CB 0.240 32.139 31.823 0.125 0.000 0.850 279 V HN -0.005 nan 8.190 nan 0.000 0.437 280 E N 2.198 122.418 120.200 0.033 0.000 2.048 280 E HA -0.210 4.141 4.350 0.001 0.000 0.202 280 E C 2.150 178.830 176.600 0.132 0.000 1.021 280 E CA 2.182 58.647 56.400 0.109 0.000 0.825 280 E CB -0.560 29.163 29.700 0.039 0.000 0.756 280 E HN 0.711 nan 8.360 nan 0.000 0.454 281 G N 0.635 109.491 108.800 0.093 0.000 2.432 281 G HA2 -0.216 3.745 3.960 0.001 0.000 0.219 281 G HA3 -0.216 3.745 3.960 0.001 0.000 0.219 281 G C 1.542 176.511 174.900 0.115 0.000 1.135 281 G CA 0.691 45.844 45.100 0.088 0.000 0.767 281 G HN 0.148 nan 8.290 nan 0.000 0.550 282 I N -0.176 120.483 120.570 0.149 0.000 2.252 282 I HA -0.090 4.080 4.170 0.001 0.000 0.245 282 I C 2.759 179.018 176.117 0.236 0.000 1.102 282 I CA 0.937 62.348 61.300 0.184 0.000 1.385 282 I CB -0.291 37.834 38.000 0.208 0.000 1.064 282 I HN 0.067 nan 8.210 nan 0.000 0.414 283 R N 1.371 122.073 120.500 0.337 0.000 2.096 283 R HA -0.238 4.103 4.340 0.001 0.000 0.240 283 R C 2.396 178.807 176.300 0.184 0.000 1.139 283 R CA 1.892 58.206 56.100 0.355 0.000 0.952 283 R CB -0.320 30.174 30.300 0.322 0.000 0.854 283 R HN 0.400 nan 8.270 nan 0.000 0.436 284 A N 0.974 123.879 122.820 0.143 0.000 1.908 284 A HA -0.208 4.113 4.320 0.001 0.000 0.218 284 A C 2.033 179.664 177.584 0.079 0.000 1.181 284 A CA 1.843 53.936 52.037 0.093 0.000 0.627 284 A CB -0.352 18.695 19.000 0.078 0.000 0.818 284 A HN 0.267 nan 8.150 nan 0.000 0.445 285 K N -0.228 120.224 120.400 0.086 0.000 2.103 285 K HA -0.035 4.285 4.320 0.001 0.000 0.207 285 K C 1.723 178.358 176.600 0.059 0.000 1.048 285 K CA 1.344 57.672 56.287 0.068 0.000 0.930 285 K CB -0.403 32.141 32.500 0.073 0.000 0.716 285 K HN 0.533 nan 8.250 nan 0.000 0.444 286 L N -0.326 120.941 121.223 0.073 0.000 2.179 286 L HA -0.112 4.229 4.340 0.001 0.000 0.208 286 L C 2.029 178.922 176.870 0.039 0.000 1.096 286 L CA 0.468 55.338 54.840 0.050 0.000 0.779 286 L CB -0.329 41.761 42.059 0.051 0.000 0.922 286 L HN -0.036 nan 8.230 nan 0.000 0.443 287 V N 0.396 120.340 119.914 0.050 0.000 2.295 287 V HA -0.295 3.826 4.120 0.001 0.000 0.246 287 V C 2.514 178.624 176.094 0.026 0.000 1.049 287 V CA 2.128 64.449 62.300 0.035 0.000 1.024 287 V CB -0.587 31.258 31.823 0.037 0.000 0.648 287 V HN 0.546 nan 8.190 nan 0.000 0.447 288 E N 0.745 120.963 120.200 0.030 0.000 2.118 288 E HA -0.235 4.116 4.350 0.001 0.000 0.195 288 E C 1.868 178.479 176.600 0.018 0.000 0.992 288 E CA 1.676 58.090 56.400 0.024 0.000 0.804 288 E CB -0.390 29.327 29.700 0.029 0.000 0.741 288 E HN 0.617 nan 8.360 nan 0.000 0.458 289 L N 0.098 121.332 121.223 0.018 0.000 2.610 289 L HA 0.124 4.464 4.340 0.001 0.000 0.232 289 L C 0.977 177.849 176.870 0.003 0.000 1.149 289 L CA 0.424 55.270 54.840 0.009 0.000 0.872 289 L CB -0.220 41.843 42.059 0.008 0.000 0.992 289 L HN 0.143 nan 8.230 nan 0.000 0.447 290 K N -1.070 119.333 120.400 0.006 0.000 3.209 290 K HA -0.239 4.081 4.320 0.001 0.000 0.289 290 K C 0.988 177.585 176.600 -0.005 0.000 1.191 290 K CA 0.415 56.702 56.287 0.001 0.000 0.851 290 K CB -1.247 31.252 32.500 -0.002 0.000 1.242 290 K HN 0.330 nan 8.250 nan 0.000 0.480 291 I N 0.211 120.777 120.570 -0.007 0.000 2.406 291 I HA -0.096 4.075 4.170 0.001 0.000 0.249 291 I C 0.943 177.050 176.117 -0.017 0.000 1.122 291 I CA 0.796 62.084 61.300 -0.020 0.000 1.431 291 I CB 0.098 38.080 38.000 -0.030 0.000 1.087 291 I HN 0.071 nan 8.210 nan 0.000 0.424 292 L N 0.247 121.470 121.223 -0.001 0.000 2.331 292 L HA 0.369 4.710 4.340 0.001 0.000 0.275 292 L C 0.144 177.021 176.870 0.012 0.000 1.022 292 L CA -0.681 54.165 54.840 0.009 0.000 0.812 292 L CB 1.738 43.817 42.059 0.034 0.000 1.257 292 L HN -0.096 nan 8.230 nan 0.000 0.435 293 K N 0.635 121.041 120.400 0.010 0.000 2.952 293 K HA 0.261 4.582 4.320 0.001 0.000 0.323 293 K C -0.327 176.277 176.600 0.006 0.000 1.003 293 K CA -0.182 56.110 56.287 0.008 0.000 1.156 293 K CB 0.389 32.893 32.500 0.007 0.000 1.339 293 K HN 0.517 nan 8.250 nan 0.000 0.516 294 E N 0.000 120.201 120.200 0.001 0.000 2.725 294 E HA 0.000 4.351 4.350 0.001 0.000 0.291 294 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 294 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 294 E HN 0.000 nan 8.360 nan 0.000 0.440