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 1w3i_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 0.000 177.327 177.300 0.045 0.000 1.155 2 P CA 0.000 63.125 63.100 0.041 0.000 0.800 2 P CB 0.000 31.716 31.700 0.027 0.000 0.726 3 E N -0.055 120.193 120.200 0.080 0.000 2.336 3 E HA 0.623 4.973 4.350 -0.000 0.000 0.267 3 E C -0.624 175.960 176.600 -0.026 0.000 0.906 3 E CA -0.979 55.438 56.400 0.029 0.000 0.781 3 E CB 1.811 31.542 29.700 0.050 0.000 1.261 3 E HN 0.227 nan 8.360 nan 0.000 0.436 4 I N 2.616 123.140 120.570 -0.078 0.000 2.404 4 I HA 0.409 4.579 4.170 -0.000 0.000 0.293 4 I C -0.291 175.727 176.117 -0.167 0.000 0.992 4 I CA -0.453 60.774 61.300 -0.121 0.000 1.149 4 I CB 0.935 38.866 38.000 -0.115 0.000 1.315 4 I HN 0.465 nan 8.210 nan 0.000 0.446 5 I N 4.901 125.332 120.570 -0.232 0.000 2.433 5 I HA 0.268 4.438 4.170 -0.000 0.000 0.292 5 I C 0.049 176.042 176.117 -0.207 0.000 1.001 5 I CA -0.426 60.718 61.300 -0.260 0.000 1.119 5 I CB 2.234 39.972 38.000 -0.437 0.000 1.289 5 I HN 0.449 nan 8.210 nan 0.000 0.438 6 T N 7.415 121.880 114.554 -0.148 0.000 2.744 6 T HA 0.290 4.640 4.350 -0.000 0.000 0.291 6 T C -2.460 172.215 174.700 -0.042 0.000 0.957 6 T CA -1.234 60.800 62.100 -0.109 0.000 1.002 6 T CB 0.973 69.772 68.868 -0.115 0.000 0.919 6 T HN 0.337 nan 8.240 nan 0.000 0.468 7 P HA 0.286 nan 4.420 nan 0.000 0.274 7 P C -0.117 177.236 177.300 0.088 0.000 1.470 7 P CA -0.414 62.759 63.100 0.121 0.000 1.001 7 P CB 0.044 31.810 31.700 0.109 0.000 1.332 8 I N 4.459 125.067 120.570 0.063 0.000 2.588 8 I HA 0.091 4.261 4.170 -0.000 0.000 0.283 8 I C 0.683 176.859 176.117 0.099 0.000 1.119 8 I CA -0.652 60.686 61.300 0.063 0.000 1.419 8 I CB 0.502 38.502 38.000 0.001 0.000 1.394 8 I HN 0.201 nan 8.210 nan 0.000 0.562 9 I N 6.596 127.242 120.570 0.126 0.000 2.752 9 I HA -0.045 4.125 4.170 -0.000 0.000 0.287 9 I C 0.415 176.545 176.117 0.021 0.000 1.188 9 I CA 0.523 61.829 61.300 0.010 0.000 1.427 9 I CB 0.409 38.279 38.000 -0.216 0.000 1.365 9 I HN 0.542 nan 8.210 nan 0.000 0.585 10 T N 7.951 122.524 114.554 0.031 0.000 2.728 10 T HA 0.284 4.634 4.350 -0.000 0.000 0.296 10 T C -2.342 172.284 174.700 -0.122 0.000 0.940 10 T CA -1.139 60.900 62.100 -0.102 0.000 1.013 10 T CB 0.733 69.498 68.868 -0.172 0.000 0.912 10 T HN 0.365 nan 8.240 nan 0.000 0.484 11 P HA 0.458 nan 4.420 nan 0.000 0.286 11 P C -1.061 176.149 177.300 -0.150 0.000 1.269 11 P CA -0.562 62.576 63.100 0.063 0.000 0.787 11 P CB 0.560 32.298 31.700 0.064 0.000 0.920 12 F N 0.351 120.449 119.950 0.247 0.000 2.507 12 F HA 0.416 4.943 4.527 -0.000 0.000 0.327 12 F C 1.569 177.516 175.800 0.245 0.000 1.068 12 F CA -0.257 57.858 58.000 0.191 0.000 0.965 12 F CB 1.264 40.353 39.000 0.148 0.000 1.192 12 F HN 0.223 nan 8.300 nan 0.000 0.476 13 T N -1.804 112.968 114.554 0.364 0.000 2.754 13 T HA 0.170 4.520 4.350 -0.000 0.000 0.286 13 T C 1.165 176.016 174.700 0.252 0.000 0.997 13 T CA -0.728 61.556 62.100 0.306 0.000 0.982 13 T CB 0.840 69.815 68.868 0.177 0.000 1.027 13 T HN 0.631 nan 8.240 nan 0.000 0.529 14 K N 0.492 120.970 120.400 0.130 0.000 2.211 14 K HA -0.133 4.187 4.320 -0.000 0.000 0.204 14 K C 1.208 177.695 176.600 -0.189 0.000 1.047 14 K CA 1.671 57.794 56.287 -0.273 0.000 0.935 14 K CB -0.301 32.117 32.500 -0.137 0.000 0.728 14 K HN 0.823 nan 8.250 nan 0.000 0.452 15 D N -0.796 119.579 120.400 -0.042 0.000 2.395 15 D HA -0.054 4.586 4.640 -0.000 0.000 0.226 15 D C -0.144 176.161 176.300 0.007 0.000 1.146 15 D CA -0.140 53.844 54.000 -0.028 0.000 0.830 15 D CB -0.491 40.308 40.800 -0.001 0.000 0.958 15 D HN 0.003 nan 8.370 nan 0.000 0.501 16 N N 0.466 119.185 118.700 0.030 0.000 2.776 16 N HA -0.193 4.547 4.740 -0.000 0.000 0.249 16 N C -1.085 174.546 175.510 0.201 0.000 1.111 16 N CA 0.440 53.528 53.050 0.064 0.000 0.711 16 N CB -1.014 37.435 38.487 -0.064 0.000 1.065 16 N HN 0.434 nan 8.380 nan 0.000 0.556 17 R N -0.093 120.553 120.500 0.243 0.000 2.787 17 R HA 0.527 4.867 4.340 -0.000 0.000 0.271 17 R C 0.398 176.845 176.300 0.244 0.000 0.993 17 R CA -1.048 55.190 56.100 0.231 0.000 0.993 17 R CB 0.984 31.361 30.300 0.127 0.000 1.155 17 R HN 0.167 nan 8.270 nan 0.000 0.486 18 I N 1.501 122.133 120.570 0.105 0.000 2.598 18 I HA -0.099 4.071 4.170 -0.000 0.000 0.284 18 I C 0.474 176.573 176.117 -0.030 0.000 1.140 18 I CA 0.474 61.706 61.300 -0.113 0.000 1.420 18 I CB 0.264 38.179 38.000 -0.142 0.000 1.387 18 I HN 0.329 nan 8.210 nan 0.000 0.553 19 D N 7.409 127.783 120.400 -0.043 0.000 2.453 19 D HA 0.071 4.710 4.640 -0.000 0.000 0.223 19 D C 0.933 177.225 176.300 -0.013 0.000 1.183 19 D CA -0.063 53.943 54.000 0.011 0.000 0.933 19 D CB 0.668 41.499 40.800 0.052 0.000 1.038 19 D HN 0.436 nan 8.370 nan 0.000 0.513 20 K N 1.639 122.034 120.400 -0.008 0.000 2.097 20 K HA -0.114 4.206 4.320 -0.000 0.000 0.206 20 K C 1.460 178.054 176.600 -0.011 0.000 1.049 20 K CA 0.744 57.023 56.287 -0.013 0.000 0.933 20 K CB 0.436 32.935 32.500 -0.001 0.000 0.717 20 K HN 0.307 nan 8.250 nan 0.000 0.442 21 E N 1.177 121.374 120.200 -0.004 0.000 2.106 21 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 21 E C 1.777 178.362 176.600 -0.024 0.000 0.984 21 E CA 1.129 57.522 56.400 -0.012 0.000 0.806 21 E CB 0.028 29.726 29.700 -0.003 0.000 0.750 21 E HN 0.278 nan 8.360 nan 0.000 0.458 22 K N 0.439 120.832 120.400 -0.011 0.000 2.097 22 K HA -0.100 4.220 4.320 -0.000 0.000 0.205 22 K C 2.181 178.770 176.600 -0.018 0.000 1.050 22 K CA 0.553 56.831 56.287 -0.015 0.000 0.938 22 K CB -0.171 32.343 32.500 0.023 0.000 0.718 22 K HN 0.002 nan 8.250 nan 0.000 0.442 23 L N 1.928 123.147 121.223 -0.005 0.000 2.083 23 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 23 L C 1.717 178.588 176.870 0.003 0.000 1.083 23 L CA 1.824 56.675 54.840 0.017 0.000 0.752 23 L CB -0.185 41.866 42.059 -0.013 0.000 0.899 23 L HN -0.032 nan 8.230 nan 0.000 0.433 24 K N -0.438 119.945 120.400 -0.029 0.000 2.097 24 K HA -0.092 4.228 4.320 -0.000 0.000 0.205 24 K C 2.100 178.649 176.600 -0.086 0.000 1.050 24 K CA 1.762 58.019 56.287 -0.050 0.000 0.938 24 K CB -0.252 32.221 32.500 -0.044 0.000 0.718 24 K HN 0.374 nan 8.250 nan 0.000 0.442 25 I N 0.238 120.733 120.570 -0.124 0.000 2.315 25 I HA -0.267 3.903 4.170 -0.000 0.000 0.248 25 I C 2.490 178.405 176.117 -0.337 0.000 1.117 25 I CA 1.126 62.281 61.300 -0.241 0.000 1.404 25 I CB -0.252 37.564 38.000 -0.306 0.000 1.071 25 I HN 0.225 nan 8.210 nan 0.000 0.419 26 H N 1.268 120.115 119.070 -0.372 0.000 2.326 26 H HA -0.077 4.479 4.556 -0.000 0.000 0.301 26 H C 2.167 177.447 175.328 -0.081 0.000 1.081 26 H CA 1.723 57.649 56.048 -0.203 0.000 1.334 26 H CB -0.147 29.610 29.762 -0.008 0.000 1.385 26 H HN 0.261 nan 8.280 nan 0.000 0.504 27 A N 0.563 123.305 122.820 -0.131 0.000 1.902 27 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 27 A C 2.396 179.893 177.584 -0.144 0.000 1.181 27 A CA 1.818 53.749 52.037 -0.177 0.000 0.623 27 A CB -0.681 18.255 19.000 -0.106 0.000 0.818 27 A HN 0.673 nan 8.150 nan 0.000 0.443 28 E N -0.185 119.946 120.200 -0.116 0.000 2.077 28 E HA -0.274 4.076 4.350 -0.000 0.000 0.193 28 E C 1.964 178.518 176.600 -0.076 0.000 0.989 28 E CA 1.448 57.792 56.400 -0.094 0.000 0.800 28 E CB -0.218 29.429 29.700 -0.089 0.000 0.746 28 E HN 0.640 nan 8.360 nan 0.000 0.452 29 N N 0.315 118.974 118.700 -0.069 0.000 2.084 29 N HA -0.165 4.575 4.740 -0.000 0.000 0.190 29 N C 1.948 177.452 175.510 -0.010 0.000 1.030 29 N CA 1.343 54.398 53.050 0.008 0.000 0.849 29 N CB -0.233 38.338 38.487 0.140 0.000 1.012 29 N HN 0.166 nan 8.380 nan 0.000 0.423 30 L N 0.009 121.185 121.223 -0.078 0.000 2.012 30 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 30 L C 2.109 178.926 176.870 -0.088 0.000 1.073 30 L CA 0.760 55.534 54.840 -0.110 0.000 0.748 30 L CB -0.523 41.404 42.059 -0.220 0.000 0.891 30 L HN 0.267 nan 8.230 nan 0.000 0.431 31 I N -0.173 120.343 120.570 -0.091 0.000 2.226 31 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 31 I C 2.642 178.725 176.117 -0.056 0.000 1.100 31 I CA 1.516 62.771 61.300 -0.076 0.000 1.374 31 I CB -1.086 36.868 38.000 -0.077 0.000 1.057 31 I HN 0.293 nan 8.210 nan 0.000 0.413 32 R N 0.671 121.143 120.500 -0.046 0.000 2.189 32 R HA -0.098 4.242 4.340 -0.000 0.000 0.223 32 R C 1.666 177.950 176.300 -0.026 0.000 1.092 32 R CA 0.727 56.807 56.100 -0.032 0.000 0.989 32 R CB -0.052 30.234 30.300 -0.023 0.000 0.876 32 R HN 0.364 nan 8.270 nan 0.000 0.457 33 K N -0.642 119.742 120.400 -0.027 0.000 2.417 33 K HA 0.095 4.415 4.320 -0.000 0.000 0.196 33 K C 0.579 177.154 176.600 -0.043 0.000 1.023 33 K CA 0.511 56.782 56.287 -0.027 0.000 1.122 33 K CB 1.066 33.558 32.500 -0.014 0.000 0.850 33 K HN 0.341 nan 8.250 nan 0.000 0.521 34 G N 1.409 110.180 108.800 -0.049 0.000 2.163 34 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.213 34 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.213 34 G C 0.093 174.954 174.900 -0.065 0.000 0.991 34 G CA -0.609 44.459 45.100 -0.053 0.000 0.653 34 G HN 0.116 nan 8.290 nan 0.000 0.518 35 I N 1.948 122.472 120.570 -0.076 0.000 2.683 35 I HA 0.104 4.274 4.170 -0.000 0.000 0.286 35 I C 1.195 177.261 176.117 -0.085 0.000 1.175 35 I CA 0.137 61.382 61.300 -0.091 0.000 1.429 35 I CB 0.528 38.463 38.000 -0.109 0.000 1.371 35 I HN 0.109 nan 8.210 nan 0.000 0.569 36 D N 5.542 125.890 120.400 -0.088 0.000 2.137 36 D HA -0.001 4.639 4.640 -0.000 0.000 0.202 36 D C 0.459 176.710 176.300 -0.083 0.000 0.970 36 D CA 1.337 55.293 54.000 -0.074 0.000 0.837 36 D CB 0.616 41.378 40.800 -0.064 0.000 0.981 36 D HN 0.536 nan 8.370 nan 0.000 0.475 37 K N -0.436 119.897 120.400 -0.113 0.000 2.555 37 K HA 0.516 4.836 4.320 -0.000 0.000 0.279 37 K C -1.196 175.334 176.600 -0.117 0.000 0.986 37 K CA -0.607 55.612 56.287 -0.113 0.000 0.880 37 K CB 2.477 34.893 32.500 -0.141 0.000 1.474 37 K HN -0.178 nan 8.250 nan 0.000 0.433 38 L N 1.831 123.000 121.223 -0.090 0.000 2.341 38 L HA 0.510 4.849 4.340 -0.000 0.000 0.278 38 L C -1.079 175.780 176.870 -0.018 0.000 1.005 38 L CA -0.835 53.965 54.840 -0.066 0.000 0.818 38 L CB 1.128 43.141 42.059 -0.076 0.000 1.259 38 L HN 0.503 nan 8.230 nan 0.000 0.418 39 F N 4.123 123.969 119.950 -0.174 0.000 2.361 39 F HA 0.534 5.061 4.527 -0.000 0.000 0.364 39 F C -0.434 175.310 175.800 -0.093 0.000 1.120 39 F CA -0.532 57.362 58.000 -0.176 0.000 1.102 39 F CB 1.109 39.955 39.000 -0.257 0.000 1.183 39 F HN 0.035 nan 8.300 nan 0.000 0.476 40 V N 6.748 126.434 119.914 -0.380 0.000 2.435 40 V HA 0.304 4.424 4.120 -0.000 0.000 0.290 40 V C -0.245 175.679 176.094 -0.284 0.000 1.030 40 V CA -0.908 61.269 62.300 -0.205 0.000 0.881 40 V CB 1.471 33.246 31.823 -0.080 0.000 0.983 40 V HN 0.863 nan 8.190 nan 0.000 0.445 41 N N 2.114 120.744 118.700 -0.118 0.000 2.818 41 N HA -0.130 4.610 4.740 -0.000 0.000 0.250 41 N C 0.408 175.906 175.510 -0.020 0.000 1.108 41 N CA 1.042 54.065 53.050 -0.044 0.000 0.745 41 N CB -1.108 37.339 38.487 -0.067 0.000 1.104 41 N HN 0.938 nan 8.380 nan 0.000 0.557 42 G N -0.406 108.404 108.800 0.016 0.000 2.508 42 G HA2 0.326 4.286 3.960 -0.000 0.000 0.278 42 G HA3 0.326 4.286 3.960 -0.000 0.000 0.278 42 G C 1.096 176.275 174.900 0.465 0.000 1.389 42 G CA 0.589 45.911 45.100 0.370 0.000 1.050 42 G HN 0.094 nan 8.290 nan 0.000 0.522 43 T N 0.022 114.940 114.554 0.607 0.000 2.708 43 T HA -0.128 4.222 4.350 -0.000 0.000 0.266 43 T C 2.652 177.542 174.700 0.317 0.000 1.037 43 T CA 2.034 64.409 62.100 0.459 0.000 1.146 43 T CB -0.493 68.706 68.868 0.551 0.000 0.865 43 T HN 0.429 nan 8.240 nan 0.000 0.435 44 T N 1.045 115.769 114.554 0.283 0.000 2.881 44 T HA -0.016 4.334 4.350 -0.000 0.000 0.270 44 T C 1.980 176.805 174.700 0.208 0.000 1.068 44 T CA 1.183 63.413 62.100 0.217 0.000 1.131 44 T CB -0.482 68.484 68.868 0.163 0.000 0.871 44 T HN 0.510 nan 8.240 nan 0.000 0.479 45 G N 0.641 109.568 108.800 0.211 0.000 3.088 45 G HA2 0.305 4.265 3.960 -0.000 0.000 0.212 45 G HA3 0.305 4.265 3.960 -0.000 0.000 0.212 45 G C 0.565 175.617 174.900 0.253 0.000 1.173 45 G CA -0.369 44.846 45.100 0.191 0.000 0.779 45 G HN 0.563 nan 8.290 nan 0.000 0.540 46 L N -0.727 120.658 121.223 0.270 0.000 3.737 46 L HA -0.249 4.091 4.340 -0.000 0.000 0.418 46 L C 2.209 179.218 176.870 0.231 0.000 1.216 46 L CA -0.096 54.895 54.840 0.252 0.000 0.915 46 L CB -1.871 40.377 42.059 0.314 0.000 1.834 46 L HN 0.311 nan 8.230 nan 0.000 0.943 47 G N 0.650 109.599 108.800 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 -0.533 174.515 174.900 0.247 0.000 1.160 47 G CA 1.484 46.739 45.100 0.259 0.000 0.767 47 G HN 0.433 nan 8.290 nan 0.000 0.571 48 P HA 0.035 nan 4.420 nan 0.000 0.225 48 P C 1.710 179.023 177.300 0.021 0.000 1.148 48 P CA 1.160 64.258 63.100 -0.003 0.000 0.779 48 P CB 0.147 31.600 31.700 -0.411 0.000 0.780 49 S N -1.340 114.392 115.700 0.053 0.000 2.548 49 S HA 0.138 4.608 4.470 -0.000 0.000 0.215 49 S C 0.684 175.340 174.600 0.093 0.000 0.976 49 S CA 0.133 58.354 58.200 0.035 0.000 0.908 49 S CB -0.318 62.880 63.200 -0.002 0.000 0.781 49 S HN 0.098 nan 8.310 nan 0.000 0.519 50 L N 2.481 123.793 121.223 0.148 0.000 2.307 50 L HA 0.412 4.752 4.340 -0.000 0.000 0.282 50 L C 0.705 177.654 176.870 0.132 0.000 1.051 50 L CA -0.701 54.239 54.840 0.167 0.000 0.804 50 L CB 1.223 43.394 42.059 0.187 0.000 1.197 50 L HN 0.123 nan 8.230 nan 0.000 0.431 51 S N 2.153 117.922 115.700 0.115 0.000 2.589 51 S HA 0.204 4.674 4.470 -0.000 0.000 0.265 51 S C -1.863 172.794 174.600 0.096 0.000 1.342 51 S CA -0.962 57.294 58.200 0.094 0.000 1.005 51 S CB 0.743 63.991 63.200 0.079 0.000 0.909 51 S HN 0.428 nan 8.310 nan 0.000 0.555 52 P HA -0.110 nan 4.420 nan 0.000 0.216 52 P C 1.105 178.458 177.300 0.088 0.000 1.153 52 P CA 1.396 64.543 63.100 0.078 0.000 0.858 52 P CB -0.052 31.686 31.700 0.065 0.000 0.789 53 E N -0.174 120.074 120.200 0.079 0.000 2.077 53 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 53 E C 1.960 178.608 176.600 0.080 0.000 0.989 53 E CA 1.280 57.725 56.400 0.075 0.000 0.800 53 E CB -0.788 28.951 29.700 0.064 0.000 0.746 53 E HN 0.434 nan 8.360 nan 0.000 0.452 54 E N 0.495 120.749 120.200 0.091 0.000 2.106 54 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 54 E C 1.885 178.543 176.600 0.096 0.000 0.984 54 E CA 0.784 57.242 56.400 0.096 0.000 0.806 54 E CB -0.016 29.763 29.700 0.130 0.000 0.750 54 E HN 0.150 nan 8.360 nan 0.000 0.458 55 K N 0.515 120.985 120.400 0.116 0.000 2.063 55 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 55 K C 2.205 178.935 176.600 0.218 0.000 1.048 55 K CA 0.958 57.336 56.287 0.152 0.000 0.928 55 K CB -0.203 32.363 32.500 0.110 0.000 0.713 55 K HN 0.056 nan 8.250 nan 0.000 0.442 56 L N 1.928 123.250 121.223 0.165 0.000 2.083 56 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 56 L C 1.865 178.711 176.870 -0.040 0.000 1.083 56 L CA 1.737 56.605 54.840 0.047 0.000 0.752 56 L CB -0.243 41.853 42.059 0.062 0.000 0.899 56 L HN 0.139 nan 8.230 nan 0.000 0.433 57 E N -0.675 119.535 120.200 0.015 0.000 2.085 57 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 57 E C 1.906 178.494 176.600 -0.020 0.000 0.994 57 E CA 1.245 57.649 56.400 0.008 0.000 0.801 57 E CB -0.123 29.592 29.700 0.025 0.000 0.743 57 E HN 0.499 nan 8.360 nan 0.000 0.453 58 N N 0.710 119.401 118.700 -0.017 0.000 2.084 58 N HA -0.163 4.577 4.740 -0.000 0.000 0.190 58 N C 1.810 177.269 175.510 -0.084 0.000 1.030 58 N CA 0.714 53.744 53.050 -0.034 0.000 0.849 58 N CB -0.344 38.141 38.487 -0.004 0.000 1.012 58 N HN 0.103 nan 8.380 nan 0.000 0.423 59 L N 1.530 122.639 121.223 -0.189 0.000 2.046 59 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 59 L C 1.760 178.474 176.870 -0.260 0.000 1.077 59 L CA 1.802 56.385 54.840 -0.428 0.000 0.747 59 L CB -0.456 40.923 42.059 -1.132 0.000 0.896 59 L HN 0.024 nan 8.230 nan 0.000 0.432 60 K N -0.358 119.947 120.400 -0.158 0.000 2.057 60 K HA -0.097 4.223 4.320 -0.000 0.000 0.207 60 K C 2.099 178.762 176.600 0.105 0.000 1.049 60 K CA 1.327 57.666 56.287 0.088 0.000 0.931 60 K CB -0.405 32.162 32.500 0.111 0.000 0.714 60 K HN 0.521 nan 8.250 nan 0.000 0.440 61 A N 0.913 123.752 122.820 0.032 0.000 1.873 61 A HA -0.099 4.221 4.320 -0.000 0.000 0.215 61 A C 2.338 179.936 177.584 0.023 0.000 1.186 61 A CA 1.301 53.352 52.037 0.023 0.000 0.616 61 A CB -0.522 18.475 19.000 -0.005 0.000 0.823 61 A HN 0.070 nan 8.150 nan 0.000 0.442 62 V N -1.634 118.286 119.914 0.010 0.000 2.548 62 V HA -0.206 3.914 4.120 -0.000 0.000 0.249 62 V C 2.301 178.422 176.094 0.045 0.000 1.055 62 V CA 1.709 64.009 62.300 0.001 0.000 1.065 62 V CB -0.983 30.824 31.823 -0.028 0.000 0.681 62 V HN 0.687 nan 8.190 nan 0.000 0.462 63 Y N 1.320 121.598 120.300 -0.037 0.000 2.421 63 Y HA -0.183 4.367 4.550 -0.000 0.000 0.292 63 Y C 2.129 178.036 175.900 0.012 0.000 1.136 63 Y CA 1.590 59.699 58.100 0.015 0.000 1.255 63 Y CB -0.212 38.333 38.460 0.141 0.000 0.991 63 Y HN 0.351 nan 8.280 nan 0.000 0.552 64 D N -1.076 119.345 120.400 0.035 0.000 2.310 64 D HA -0.121 4.519 4.640 -0.000 0.000 0.212 64 D C 1.810 178.051 176.300 -0.099 0.000 0.965 64 D CA 1.121 55.096 54.000 -0.042 0.000 0.879 64 D CB 0.161 40.964 40.800 0.004 0.000 0.921 64 D HN 0.268 nan 8.370 nan 0.000 0.510 65 V N -1.582 118.274 119.914 -0.097 0.000 2.788 65 V HA 0.196 4.316 4.120 -0.000 0.000 0.241 65 V C 1.051 177.068 176.094 -0.129 0.000 1.083 65 V CA 0.861 63.101 62.300 -0.100 0.000 1.103 65 V CB 0.879 32.654 31.823 -0.079 0.000 0.800 65 V HN 0.185 nan 8.190 nan 0.000 0.476 66 T N -0.046 114.422 114.554 -0.143 0.000 2.889 66 T HA 0.248 4.598 4.350 -0.000 0.000 0.315 66 T C -0.136 174.471 174.700 -0.154 0.000 1.291 66 T CA -0.121 61.894 62.100 -0.142 0.000 1.028 66 T CB 1.628 70.441 68.868 -0.092 0.000 1.235 66 T HN 0.504 nan 8.240 nan 0.000 0.491 67 N N 1.263 119.883 118.700 -0.134 0.000 2.270 67 N HA 0.091 4.831 4.740 -0.000 0.000 0.198 67 N C -0.004 175.529 175.510 0.037 0.000 1.117 67 N CA -0.664 52.386 53.050 0.001 0.000 0.845 67 N CB 0.253 38.755 38.487 0.025 0.000 0.980 67 N HN 0.093 nan 8.380 nan 0.000 0.486 68 K N 1.792 122.184 120.400 -0.015 0.000 2.480 68 K HA 0.281 4.601 4.320 -0.000 0.000 0.241 68 K C -0.617 175.959 176.600 -0.039 0.000 1.261 68 K CA -0.019 56.252 56.287 -0.026 0.000 1.193 68 K CB -0.230 32.244 32.500 -0.044 0.000 1.598 68 K HN 0.396 nan 8.250 nan 0.000 0.278 69 I N 1.939 122.493 120.570 -0.028 0.000 2.465 69 I HA 0.370 4.540 4.170 -0.000 0.000 0.291 69 I C -0.042 176.032 176.117 -0.072 0.000 1.014 69 I CA -0.915 60.355 61.300 -0.050 0.000 1.093 69 I CB 1.827 39.805 38.000 -0.036 0.000 1.267 69 I HN 0.057 nan 8.210 nan 0.000 0.431 70 I N 6.023 126.540 120.570 -0.087 0.000 2.321 70 I HA 0.263 4.433 4.170 -0.000 0.000 0.291 70 I C -0.619 175.430 176.117 -0.113 0.000 0.998 70 I CA -0.392 60.851 61.300 -0.094 0.000 1.227 70 I CB 1.094 39.023 38.000 -0.118 0.000 1.368 70 I HN 0.461 nan 8.210 nan 0.000 0.466 71 F N 6.622 126.424 119.950 -0.247 0.000 2.371 71 F HA 0.270 4.797 4.527 -0.000 0.000 0.363 71 F C 0.444 176.072 175.800 -0.286 0.000 1.122 71 F CA -0.662 57.165 58.000 -0.289 0.000 1.129 71 F CB 0.618 39.473 39.000 -0.242 0.000 1.173 71 F HN 0.466 nan 8.300 nan 0.000 0.489 72 Q N 5.429 124.900 119.800 -0.548 0.000 2.288 72 Q HA 0.201 4.541 4.340 -0.000 0.000 0.258 72 Q C 0.202 175.782 176.000 -0.699 0.000 0.957 72 Q CA 0.030 55.473 55.803 -0.600 0.000 0.919 72 Q CB 1.776 30.119 28.738 -0.659 0.000 1.185 72 Q HN 0.814 nan 8.270 nan 0.000 0.408 73 V N 1.243 120.814 119.914 -0.573 0.000 3.382 73 V HA 0.481 4.601 4.120 -0.000 0.000 0.296 73 V C 0.664 176.630 176.094 -0.213 0.000 1.529 73 V CA 0.272 62.257 62.300 -0.526 0.000 1.048 73 V CB 0.387 31.866 31.823 -0.575 0.000 0.878 73 V HN 0.555 nan 8.190 nan 0.000 0.442 74 G N -0.090 108.607 108.800 -0.172 0.000 2.606 74 G HA2 0.629 4.589 3.960 -0.000 0.000 0.252 74 G HA3 0.629 4.589 3.960 -0.000 0.000 0.252 74 G C 0.148 175.233 174.900 0.309 0.000 1.206 74 G CA 0.386 45.547 45.100 0.103 0.000 0.861 74 G HN 1.317 nan 8.290 nan 0.000 0.561 75 G N -1.515 107.472 108.800 0.311 0.000 2.341 75 G HA2 0.309 4.269 3.960 -0.000 0.000 0.299 75 G HA3 0.309 4.269 3.960 -0.000 0.000 0.299 75 G C 0.024 174.890 174.900 -0.056 0.000 1.274 75 G CA -0.764 44.448 45.100 0.187 0.000 0.853 75 G HN 0.649 nan 8.290 nan 0.000 0.493 76 L N 0.595 121.736 121.223 -0.137 0.000 2.611 76 L HA 0.313 4.653 4.340 -0.000 0.000 0.229 76 L C 0.528 177.390 176.870 -0.014 0.000 1.137 76 L CA 0.065 54.822 54.840 -0.138 0.000 0.901 76 L CB 0.123 42.078 42.059 -0.173 0.000 1.098 76 L HN 0.348 nan 8.230 nan 0.000 0.456 77 N N 0.830 119.545 118.700 0.026 0.000 2.569 77 N HA 0.081 4.821 4.740 -0.000 0.000 0.254 77 N C 0.482 176.023 175.510 0.052 0.000 1.004 77 N CA -0.287 52.783 53.050 0.033 0.000 0.904 77 N CB 1.740 40.244 38.487 0.030 0.000 1.165 77 N HN -0.023 nan 8.380 nan 0.000 0.513 78 L N 3.468 124.725 121.223 0.057 0.000 2.131 78 L HA 0.006 4.346 4.340 -0.000 0.000 0.210 78 L C 1.210 178.082 176.870 0.002 0.000 1.092 78 L CA 1.809 56.682 54.840 0.055 0.000 0.759 78 L CB -0.280 41.808 42.059 0.049 0.000 0.903 78 L HN 0.432 nan 8.230 nan 0.000 0.435 79 D N -0.023 120.379 120.400 0.003 0.000 2.123 79 D HA -0.196 4.444 4.640 -0.000 0.000 0.196 79 D C 1.765 178.068 176.300 0.005 0.000 0.992 79 D CA 1.500 55.499 54.000 -0.002 0.000 0.833 79 D CB -0.157 40.644 40.800 0.002 0.000 0.954 79 D HN 0.421 nan 8.370 nan 0.000 0.455 80 D N 0.024 120.434 120.400 0.017 0.000 2.144 80 D HA -0.074 4.566 4.640 -0.000 0.000 0.200 80 D C 1.986 178.293 176.300 0.011 0.000 0.978 80 D CA 1.174 55.188 54.000 0.023 0.000 0.833 80 D CB -0.226 40.596 40.800 0.037 0.000 0.961 80 D HN 0.158 nan 8.370 nan 0.000 0.470 81 A N 0.650 123.472 122.820 0.003 0.000 1.930 81 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 81 A C 2.365 179.915 177.584 -0.056 0.000 1.175 81 A CA 0.713 52.730 52.037 -0.034 0.000 0.627 81 A CB -0.628 18.359 19.000 -0.022 0.000 0.815 81 A HN 0.164 nan 8.150 nan 0.000 0.443 82 I N -1.072 119.469 120.570 -0.049 0.000 2.179 82 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 82 I C 2.700 178.815 176.117 -0.003 0.000 1.088 82 I CA 1.733 63.009 61.300 -0.039 0.000 1.357 82 I CB -0.296 37.680 38.000 -0.040 0.000 1.051 82 I HN 0.329 nan 8.210 nan 0.000 0.409 83 R N 1.017 121.522 120.500 0.010 0.000 2.083 83 R HA -0.185 4.155 4.340 -0.000 0.000 0.237 83 R C 2.347 178.684 176.300 0.062 0.000 1.137 83 R CA 1.643 57.763 56.100 0.034 0.000 0.951 83 R CB -0.283 30.038 30.300 0.035 0.000 0.851 83 R HN 0.294 nan 8.270 nan 0.000 0.434 84 L N -0.172 121.085 121.223 0.056 0.000 2.046 84 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 84 L C 2.669 179.636 176.870 0.161 0.000 1.077 84 L CA 1.299 56.207 54.840 0.113 0.000 0.747 84 L CB -0.587 41.464 42.059 -0.013 0.000 0.896 84 L HN 0.357 nan 8.230 nan 0.000 0.432 85 A N 0.199 123.055 122.820 0.060 0.000 1.877 85 A HA -0.229 4.091 4.320 -0.000 0.000 0.216 85 A C 2.333 179.994 177.584 0.128 0.000 1.186 85 A CA 1.770 53.862 52.037 0.091 0.000 0.620 85 A CB -0.353 18.662 19.000 0.024 0.000 0.822 85 A HN 0.320 nan 8.150 nan 0.000 0.443 86 K N -0.443 120.008 120.400 0.085 0.000 2.057 86 K HA -0.014 4.306 4.320 -0.000 0.000 0.207 86 K C 1.810 178.476 176.600 0.111 0.000 1.049 86 K CA 1.314 57.645 56.287 0.074 0.000 0.931 86 K CB -0.398 32.129 32.500 0.045 0.000 0.714 86 K HN 0.444 nan 8.250 nan 0.000 0.440 87 L N 1.402 122.708 121.223 0.138 0.000 2.187 87 L HA -0.188 4.152 4.340 -0.000 0.000 0.213 87 L C 2.445 179.461 176.870 0.243 0.000 1.100 87 L CA 1.224 56.166 54.840 0.169 0.000 0.765 87 L CB -0.556 41.599 42.059 0.160 0.000 0.904 87 L HN 0.286 nan 8.230 nan 0.000 0.437 88 S N -0.682 115.164 115.700 0.243 0.000 2.515 88 S HA -0.200 4.270 4.470 -0.000 0.000 0.231 88 S C 1.915 176.771 174.600 0.426 0.000 0.987 88 S CA 0.706 59.067 58.200 0.269 0.000 0.936 88 S CB -0.288 63.117 63.200 0.342 0.000 0.766 88 S HN 0.393 nan 8.310 nan 0.000 0.528 89 K N 1.315 121.859 120.400 0.239 0.000 2.211 89 K HA -0.149 4.171 4.320 -0.000 0.000 0.204 89 K C 0.429 177.112 176.600 0.139 0.000 1.047 89 K CA 1.655 58.003 56.287 0.102 0.000 0.935 89 K CB -0.278 32.230 32.500 0.014 0.000 0.728 89 K HN 0.381 nan 8.250 nan 0.000 0.452 90 D N -0.279 120.198 120.400 0.128 0.000 2.319 90 D HA 0.024 4.664 4.640 -0.000 0.000 0.230 90 D C -0.717 175.339 176.300 -0.407 0.000 1.094 90 D CA 0.450 54.369 54.000 -0.136 0.000 0.856 90 D CB 0.013 40.653 40.800 -0.267 0.000 0.915 90 D HN 0.034 nan 8.370 nan 0.000 0.517 91 F N 0.381 120.248 119.950 -0.138 0.000 2.518 91 F HA 0.151 4.678 4.527 -0.000 0.000 0.323 91 F C 0.554 176.293 175.800 -0.101 0.000 1.129 91 F CA -1.390 56.343 58.000 -0.446 0.000 0.920 91 F CB 1.664 40.207 39.000 -0.762 0.000 1.160 91 F HN -0.366 nan 8.300 nan 0.000 0.440 92 D N 4.901 125.444 120.400 0.239 0.000 2.801 92 D HA 0.188 4.828 4.640 -0.000 0.000 0.232 92 D C -0.053 176.360 176.300 0.187 0.000 1.128 92 D CA 0.056 54.209 54.000 0.254 0.000 1.003 92 D CB -0.408 40.536 40.800 0.241 0.000 1.110 92 D HN 0.443 nan 8.370 nan 0.000 0.477 93 I N -2.613 117.926 120.570 -0.052 0.000 3.204 93 I HA 0.338 4.508 4.170 -0.000 0.000 0.313 93 I C 1.171 177.206 176.117 -0.136 0.000 1.082 93 I CA -1.089 60.155 61.300 -0.093 0.000 1.033 93 I CB 1.002 38.893 38.000 -0.183 0.000 1.304 93 I HN -0.237 nan 8.210 nan 0.000 0.536 94 V N 1.095 120.978 119.914 -0.052 0.000 2.379 94 V HA 0.209 4.329 4.120 -0.000 0.000 0.245 94 V C 1.113 177.282 176.094 0.125 0.000 1.044 94 V CA 1.734 64.057 62.300 0.038 0.000 1.036 94 V CB -0.885 30.945 31.823 0.012 0.000 0.664 94 V HN 1.071 nan 8.190 nan 0.000 0.453 95 G N -1.011 107.834 108.800 0.075 0.000 2.441 95 G HA2 0.518 4.478 3.960 -0.000 0.000 0.294 95 G HA3 0.518 4.478 3.960 -0.000 0.000 0.294 95 G C -1.437 173.586 174.900 0.206 0.000 1.393 95 G CA -0.252 45.003 45.100 0.259 0.000 0.796 95 G HN 0.332 nan 8.290 nan 0.000 0.494 96 I N -2.068 118.685 120.570 0.305 0.000 2.947 96 I HA 0.972 5.142 4.170 -0.000 0.000 0.314 96 I C 0.062 176.335 176.117 0.259 0.000 1.028 96 I CA -1.195 60.233 61.300 0.214 0.000 1.077 96 I CB 2.169 40.272 38.000 0.172 0.000 1.274 96 I HN 1.104 nan 8.210 nan 0.000 0.485 97 A N 2.099 124.989 122.820 0.118 0.000 2.587 97 A HA 0.793 5.113 4.320 -0.000 0.000 0.293 97 A C -1.015 176.650 177.584 0.135 0.000 1.087 97 A CA -0.544 51.636 52.037 0.238 0.000 0.692 97 A CB 1.764 20.966 19.000 0.336 0.000 1.291 97 A HN 0.797 nan 8.150 nan 0.000 0.407 98 S N -0.442 115.444 115.700 0.310 0.000 2.536 98 S HA 0.670 5.140 4.470 -0.000 0.000 0.271 98 S C -0.975 173.908 174.600 0.471 0.000 1.134 98 S CA -0.576 57.776 58.200 0.253 0.000 0.897 98 S CB 0.517 63.929 63.200 0.354 0.000 1.094 98 S HN 1.104 nan 8.310 nan 0.000 0.473 99 Y N 1.986 122.586 120.300 0.500 0.000 2.281 99 Y HA 0.721 5.271 4.550 -0.000 0.000 0.337 99 Y C 0.645 176.773 175.900 0.379 0.000 1.304 99 Y CA -1.039 57.275 58.100 0.358 0.000 1.465 99 Y CB -0.549 37.960 38.460 0.081 0.000 1.350 99 Y HN 0.698 nan 8.280 nan 0.000 0.575 100 A N 1.149 124.318 122.820 0.580 0.000 2.366 100 A HA 0.425 4.745 4.320 -0.000 0.000 0.249 100 A C -2.499 175.067 177.584 -0.030 0.000 1.084 100 A CA -1.716 50.492 52.037 0.284 0.000 0.794 100 A CB -0.850 18.355 19.000 0.341 0.000 1.034 100 A HN 0.645 nan 8.150 nan 0.000 0.491 101 P HA 0.153 nan 4.420 nan 0.000 0.261 101 P C -0.926 176.237 177.300 -0.229 0.000 1.183 101 P CA 0.807 63.625 63.100 -0.470 0.000 0.761 101 P CB -0.092 31.316 31.700 -0.486 0.000 0.785 102 Y N 2.482 122.715 120.300 -0.112 0.000 2.593 102 Y HA 0.412 4.962 4.550 -0.000 0.000 0.330 102 Y C 1.639 177.494 175.900 -0.077 0.000 1.223 102 Y CA -1.204 56.818 58.100 -0.129 0.000 1.350 102 Y CB -0.401 37.914 38.460 -0.241 0.000 1.499 102 Y HN 0.503 nan 8.280 nan 0.000 0.554 103 Y N -1.489 118.807 120.300 -0.008 0.000 2.728 103 Y HA -0.428 4.122 4.550 -0.000 0.000 0.481 103 Y C -0.310 175.459 175.900 -0.218 0.000 1.108 103 Y CA 1.285 59.260 58.100 -0.208 0.000 2.921 103 Y CB -1.725 36.496 38.460 -0.398 0.000 1.016 103 Y HN 0.618 nan 8.280 nan 0.000 0.580 104 Y N 4.747 125.174 120.300 0.211 0.000 2.605 104 Y HA 0.271 4.820 4.550 -0.000 0.000 0.336 104 Y C -1.900 173.997 175.900 -0.005 0.000 1.111 104 Y CA -1.548 56.622 58.100 0.116 0.000 1.422 104 Y CB -0.026 38.501 38.460 0.113 0.000 1.193 104 Y HN 0.035 nan 8.280 nan 0.000 0.526 105 P HA 0.142 nan 4.420 nan 0.000 0.274 105 P C -0.627 176.710 177.300 0.062 0.000 1.237 105 P CA -0.489 62.628 63.100 0.029 0.000 0.793 105 P CB 0.639 32.325 31.700 -0.024 0.000 0.977 106 R N -0.986 119.539 120.500 0.042 0.000 3.267 106 R HA -0.193 4.147 4.340 -0.000 0.000 0.254 106 R C 0.018 176.346 176.300 0.046 0.000 0.993 106 R CA 0.288 56.410 56.100 0.037 0.000 0.670 106 R CB -1.928 28.386 30.300 0.024 0.000 1.125 106 R HN 0.580 nan 8.270 nan 0.000 0.434 107 M N 1.074 120.713 119.600 0.066 0.000 2.240 107 M HA 0.085 4.565 4.480 -0.000 0.000 0.333 107 M C 0.919 177.242 176.300 0.038 0.000 1.110 107 M CA 0.349 55.693 55.300 0.074 0.000 1.173 107 M CB 0.907 33.569 32.600 0.103 0.000 1.458 107 M HN 0.338 nan 8.290 nan 0.000 0.458 108 S N 1.907 117.592 115.700 -0.024 0.000 2.592 108 S HA 0.088 4.558 4.470 -0.000 0.000 0.271 108 S C 0.752 175.362 174.600 0.018 0.000 1.326 108 S CA -0.503 57.654 58.200 -0.072 0.000 1.024 108 S CB 1.271 64.316 63.200 -0.259 0.000 0.921 108 S HN 0.920 nan 8.310 nan 0.000 0.527 109 E N 1.601 121.822 120.200 0.034 0.000 2.097 109 E HA -0.275 4.075 4.350 -0.000 0.000 0.196 109 E C 1.923 178.585 176.600 0.105 0.000 1.000 109 E CA 1.610 58.061 56.400 0.086 0.000 0.804 109 E CB -0.177 29.564 29.700 0.068 0.000 0.740 109 E HN 0.828 nan 8.360 nan 0.000 0.454 110 K N -0.450 119.978 120.400 0.047 0.000 2.044 110 K HA -0.241 4.079 4.320 -0.000 0.000 0.210 110 K C 2.116 178.838 176.600 0.204 0.000 1.049 110 K CA 1.942 58.278 56.287 0.081 0.000 0.927 110 K CB -0.156 32.347 32.500 0.004 0.000 0.713 110 K HN 0.229 nan 8.250 nan 0.000 0.443 111 H N 0.373 119.489 119.070 0.077 0.000 2.389 111 H HA -0.028 4.528 4.556 -0.000 0.000 0.299 111 H C 2.014 177.418 175.328 0.126 0.000 1.081 111 H CA 1.291 57.385 56.048 0.078 0.000 1.345 111 H CB -0.239 29.548 29.762 0.042 0.000 1.393 111 H HN 0.170 nan 8.280 nan 0.000 0.520 112 L N -0.579 120.812 121.223 0.280 0.000 2.046 112 L HA -0.134 4.205 4.340 -0.000 0.000 0.208 112 L C 2.490 179.626 176.870 0.444 0.000 1.077 112 L CA 0.704 55.736 54.840 0.318 0.000 0.747 112 L CB -0.423 41.827 42.059 0.319 0.000 0.896 112 L HN 0.077 nan 8.230 nan 0.000 0.432 113 V N 0.015 120.137 119.914 0.346 0.000 2.407 113 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 113 V C 2.571 178.826 176.094 0.268 0.000 1.055 113 V CA 1.830 64.320 62.300 0.317 0.000 1.049 113 V CB -0.483 31.456 31.823 0.194 0.000 0.662 113 V HN 0.426 nan 8.190 nan 0.000 0.455 114 K N -0.851 119.680 120.400 0.219 0.000 2.057 114 K HA -0.239 4.081 4.320 -0.000 0.000 0.207 114 K C 2.238 178.912 176.600 0.123 0.000 1.049 114 K CA 1.844 58.218 56.287 0.145 0.000 0.931 114 K CB -0.344 32.228 32.500 0.121 0.000 0.714 114 K HN 0.538 nan 8.250 nan 0.000 0.440 115 Y N 0.323 120.634 120.300 0.017 0.000 2.114 115 Y HA -0.272 4.278 4.550 -0.000 0.000 0.282 115 Y C 1.641 177.480 175.900 -0.101 0.000 1.165 115 Y CA 2.025 60.063 58.100 -0.103 0.000 1.148 115 Y CB -0.400 37.923 38.460 -0.228 0.000 0.972 115 Y HN 0.032 nan 8.280 nan 0.000 0.504 116 F N 0.226 120.264 119.950 0.147 0.000 2.163 116 F HA -0.076 4.451 4.527 -0.000 0.000 0.297 116 F C 2.346 178.096 175.800 -0.084 0.000 1.094 116 F CA 1.385 59.425 58.000 0.066 0.000 1.290 116 F CB -0.268 38.912 39.000 0.300 0.000 1.017 116 F HN -0.125 nan 8.300 nan 0.000 0.483 117 K N -0.263 120.205 120.400 0.113 0.000 2.147 117 K HA -0.129 4.191 4.320 -0.000 0.000 0.205 117 K C 1.917 178.494 176.600 -0.038 0.000 1.049 117 K CA 1.756 58.044 56.287 0.002 0.000 0.936 117 K CB -0.419 32.088 32.500 0.011 0.000 0.722 117 K HN 0.191 nan 8.250 nan 0.000 0.446 118 T N 1.932 116.446 114.554 -0.067 0.000 2.708 118 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 118 T C 1.822 176.448 174.700 -0.124 0.000 1.037 118 T CA 1.063 63.102 62.100 -0.102 0.000 1.146 118 T CB -0.184 68.603 68.868 -0.134 0.000 0.865 118 T HN 0.120 nan 8.240 nan 0.000 0.435 119 L N 0.394 121.504 121.223 -0.189 0.000 2.046 119 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 119 L C 2.916 179.761 176.870 -0.042 0.000 1.077 119 L CA 0.976 55.734 54.840 -0.136 0.000 0.747 119 L CB -0.734 41.222 42.059 -0.172 0.000 0.896 119 L HN 0.390 nan 8.230 nan 0.000 0.432 120 c N 0.000 118.583 118.600 -0.030 0.000 2.425 120 c HA -0.144 4.426 4.570 -0.000 0.000 0.277 120 c C 2.583 176.655 174.090 -0.031 0.000 1.280 120 c CA 0.722 57.033 56.329 -0.029 0.000 1.744 120 c CB -0.771 41.686 42.510 -0.088 0.000 1.989 120 c HN 0.508 nan 8.230 nan 0.000 0.491 121 E N 0.475 120.652 120.200 -0.039 0.000 2.274 121 E HA -0.116 4.234 4.350 -0.000 0.000 0.194 121 E C 1.930 178.515 176.600 -0.026 0.000 0.996 121 E CA 1.360 57.741 56.400 -0.033 0.000 0.840 121 E CB 0.032 29.712 29.700 -0.033 0.000 0.772 121 E HN 0.716 nan 8.360 nan 0.000 0.491 122 V N -2.406 117.492 119.914 -0.027 0.000 3.660 122 V HA 0.160 4.280 4.120 -0.000 0.000 0.276 122 V C 0.841 176.932 176.094 -0.006 0.000 1.317 122 V CA -0.373 61.916 62.300 -0.019 0.000 1.097 122 V CB 0.796 32.606 31.823 -0.022 0.000 0.863 122 V HN -0.045 nan 8.190 nan 0.000 0.438 123 S N 3.042 118.745 115.700 0.004 0.000 2.510 123 S HA 0.352 4.822 4.470 -0.000 0.000 0.279 123 S C -0.708 173.889 174.600 -0.006 0.000 1.284 123 S CA -0.558 57.660 58.200 0.031 0.000 1.059 123 S CB 1.031 64.274 63.200 0.071 0.000 0.901 123 S HN 0.569 nan 8.310 nan 0.000 0.491 124 P HA 0.167 nan 4.420 nan 0.000 0.249 124 P C -0.368 176.682 177.300 -0.417 0.000 1.229 124 P CA 0.409 63.377 63.100 -0.220 0.000 0.788 124 P CB 0.112 31.645 31.700 -0.280 0.000 1.072 125 H N -0.798 118.329 119.070 0.095 0.000 2.907 125 H HA 0.410 4.966 4.556 -0.000 0.000 0.361 125 H C -2.473 172.928 175.328 0.122 0.000 1.194 125 H CA -2.223 53.896 56.048 0.118 0.000 1.152 125 H CB 0.950 30.802 29.762 0.150 0.000 1.867 125 H HN -0.197 nan 8.280 nan 0.000 0.561 126 P HA -0.025 nan 4.420 nan 0.000 0.266 126 P C -0.512 176.934 177.300 0.244 0.000 1.193 126 P CA 0.131 63.342 63.100 0.185 0.000 0.770 126 P CB 0.578 32.393 31.700 0.191 0.000 0.836 127 V N 3.966 123.970 119.914 0.149 0.000 2.513 127 V HA 0.343 4.463 4.120 -0.000 0.000 0.299 127 V C -0.611 175.628 176.094 0.241 0.000 1.035 127 V CA -0.395 62.071 62.300 0.278 0.000 0.889 127 V CB 1.009 32.998 31.823 0.275 0.000 0.988 127 V HN 0.376 nan 8.190 nan 0.000 0.440 128 Y N 3.613 124.091 120.300 0.296 0.000 2.364 128 Y HA 0.597 5.147 4.550 -0.000 0.000 0.340 128 Y C -0.102 175.821 175.900 0.039 0.000 0.975 128 Y CA -0.868 57.336 58.100 0.174 0.000 1.089 128 Y CB 1.893 40.456 38.460 0.172 0.000 1.192 128 Y HN 0.554 nan 8.280 nan 0.000 0.454 129 L N 4.801 125.809 121.223 -0.358 0.000 2.331 129 L HA 0.268 4.607 4.340 -0.000 0.000 0.278 129 L C -1.327 175.510 176.870 -0.055 0.000 1.106 129 L CA -0.475 53.993 54.840 -0.620 0.000 0.824 129 L CB 0.067 41.255 42.059 -1.452 0.000 1.142 129 L HN 0.552 nan 8.230 nan 0.000 0.443 130 Y N 5.293 125.618 120.300 0.040 0.000 2.491 130 Y HA 0.410 4.959 4.550 -0.000 0.000 0.334 130 Y C -0.650 175.359 175.900 0.182 0.000 0.969 130 Y CA -1.493 56.681 58.100 0.124 0.000 1.241 130 Y CB 0.465 39.115 38.460 0.316 0.000 1.105 130 Y HN 0.812 nan 8.280 nan 0.000 0.503 131 N N 5.724 124.597 118.700 0.289 0.000 2.426 131 N HA 0.186 4.926 4.740 -0.000 0.000 0.257 131 N C -1.862 173.772 175.510 0.205 0.000 1.002 131 N CA -0.123 53.045 53.050 0.197 0.000 0.942 131 N CB 0.230 38.844 38.487 0.211 0.000 1.112 131 N HN 0.698 nan 8.380 nan 0.000 0.499 132 Y N 5.488 125.762 120.300 -0.044 0.000 2.563 132 Y HA 0.319 4.869 4.550 -0.000 0.000 0.351 132 Y C -2.117 173.754 175.900 -0.049 0.000 1.087 132 Y CA -2.100 55.956 58.100 -0.075 0.000 1.272 132 Y CB 1.643 39.941 38.460 -0.270 0.000 1.095 132 Y HN 0.579 nan 8.280 nan 0.000 0.620 133 P HA -0.133 nan 4.420 nan 0.000 0.217 133 P C 1.471 178.756 177.300 -0.026 0.000 1.150 133 P CA 1.718 64.859 63.100 0.069 0.000 0.832 133 P CB 0.366 32.097 31.700 0.050 0.000 0.787 134 T N -0.757 113.788 114.554 -0.015 0.000 2.788 134 T HA -0.110 4.240 4.350 -0.000 0.000 0.268 134 T C 1.859 176.364 174.700 -0.325 0.000 1.044 134 T CA 1.674 63.703 62.100 -0.119 0.000 1.139 134 T CB -0.759 68.106 68.868 -0.005 0.000 0.867 134 T HN 0.063 nan 8.240 nan 0.000 0.454 135 A N 1.411 123.805 122.820 -0.710 0.000 1.898 135 A HA -0.020 4.300 4.320 -0.000 0.000 0.214 135 A C 2.523 179.862 177.584 -0.409 0.000 1.183 135 A CA 1.783 53.371 52.037 -0.749 0.000 0.622 135 A CB -0.708 17.492 19.000 -1.333 0.000 0.824 135 A HN 0.591 nan 8.150 nan 0.000 0.444 136 T N -5.193 109.193 114.554 -0.281 0.000 3.037 136 T HA 0.404 4.754 4.350 -0.000 0.000 0.251 136 T C 1.469 176.141 174.700 -0.048 0.000 1.079 136 T CA 1.142 63.180 62.100 -0.104 0.000 1.067 136 T CB 0.249 69.108 68.868 -0.016 0.000 0.948 136 T HN 1.648 nan 8.240 nan 0.000 0.496 137 G N 2.294 111.052 108.800 -0.069 0.000 2.162 137 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.260 137 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.260 137 G C -0.010 174.896 174.900 0.010 0.000 0.976 137 G CA 0.538 45.615 45.100 -0.039 0.000 0.655 137 G HN 0.951 nan 8.290 nan 0.000 0.533 138 K N -0.178 120.246 120.400 0.040 0.000 2.512 138 K HA 0.696 5.016 4.320 -0.000 0.000 0.263 138 K C -2.071 174.598 176.600 0.116 0.000 0.966 138 K CA -1.027 55.309 56.287 0.082 0.000 0.851 138 K CB 2.178 34.740 32.500 0.104 0.000 1.395 138 K HN 0.001 nan 8.250 nan 0.000 0.440 139 D N 1.833 122.313 120.400 0.133 0.000 2.440 139 D HA 0.300 4.940 4.640 -0.000 0.000 0.239 139 D C -0.592 175.829 176.300 0.202 0.000 1.084 139 D CA -0.642 53.461 54.000 0.173 0.000 0.843 139 D CB 0.666 41.564 40.800 0.164 0.000 1.097 139 D HN 0.440 nan 8.370 nan 0.000 0.531 140 I N 4.454 125.162 120.570 0.231 0.000 2.257 140 I HA 0.133 4.303 4.170 -0.000 0.000 0.290 140 I C 0.498 176.766 176.117 0.252 0.000 1.137 140 I CA -0.629 60.793 61.300 0.204 0.000 1.255 140 I CB -0.574 37.498 38.000 0.119 0.000 1.485 140 I HN 0.392 nan 8.210 nan 0.000 0.534 141 D N 4.309 124.797 120.400 0.147 0.000 2.414 141 D HA 0.202 4.842 4.640 -0.000 0.000 0.251 141 D C 1.279 177.425 176.300 -0.257 0.000 1.252 141 D CA -0.318 53.615 54.000 -0.112 0.000 0.999 141 D CB 0.976 41.673 40.800 -0.173 0.000 1.093 141 D HN 0.276 nan 8.370 nan 0.000 0.515 142 A N 0.050 122.411 122.820 -0.765 0.000 1.948 142 A HA -0.248 4.072 4.320 -0.000 0.000 0.220 142 A C 2.020 179.515 177.584 -0.148 0.000 1.177 142 A CA 1.788 53.495 52.037 -0.550 0.000 0.636 142 A CB -0.701 17.923 19.000 -0.628 0.000 0.815 142 A HN 0.611 nan 8.150 nan 0.000 0.449 143 K N -0.603 119.716 120.400 -0.136 0.000 2.025 143 K HA -0.058 4.262 4.320 -0.000 0.000 0.207 143 K C 1.899 178.508 176.600 0.016 0.000 1.049 143 K CA 1.474 57.734 56.287 -0.046 0.000 0.933 143 K CB -0.406 32.066 32.500 -0.046 0.000 0.714 143 K HN 0.346 nan 8.250 nan 0.000 0.438 144 V N 1.498 121.436 119.914 0.040 0.000 2.427 144 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 144 V C 2.393 178.574 176.094 0.145 0.000 1.051 144 V CA 1.848 64.206 62.300 0.095 0.000 1.048 144 V CB -0.717 31.178 31.823 0.121 0.000 0.666 144 V HN 0.317 nan 8.190 nan 0.000 0.456 145 A N 0.025 122.959 122.820 0.190 0.000 1.908 145 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 145 A C 2.366 180.081 177.584 0.217 0.000 1.181 145 A CA 2.253 54.484 52.037 0.323 0.000 0.627 145 A CB -0.489 18.752 19.000 0.401 0.000 0.818 145 A HN 0.516 nan 8.150 nan 0.000 0.445 146 K N -0.303 120.173 120.400 0.127 0.000 2.057 146 K HA -0.201 4.119 4.320 -0.000 0.000 0.207 146 K C 2.093 178.717 176.600 0.040 0.000 1.049 146 K CA 1.655 57.983 56.287 0.070 0.000 0.931 146 K CB -0.165 32.357 32.500 0.037 0.000 0.714 146 K HN 0.656 nan 8.250 nan 0.000 0.440 147 E N 0.550 120.777 120.200 0.046 0.000 2.106 147 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 147 E C 1.965 178.574 176.600 0.015 0.000 0.984 147 E CA 1.017 57.437 56.400 0.033 0.000 0.806 147 E CB -0.045 29.683 29.700 0.047 0.000 0.750 147 E HN 0.353 nan 8.360 nan 0.000 0.458 148 I N 0.259 120.837 120.570 0.013 0.000 2.226 148 I HA -0.136 4.034 4.170 -0.000 0.000 0.245 148 I C 1.847 177.863 176.117 -0.168 0.000 1.100 148 I CA 1.152 62.405 61.300 -0.078 0.000 1.374 148 I CB -0.300 37.615 38.000 -0.140 0.000 1.057 148 I HN 0.453 nan 8.210 nan 0.000 0.413 149 G N 0.367 109.082 108.800 -0.141 0.000 2.166 149 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.260 149 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.260 149 G C 0.766 175.573 174.900 -0.155 0.000 0.986 149 G CA 0.485 45.522 45.100 -0.104 0.000 0.683 149 G HN 0.630 nan 8.290 nan 0.000 0.527 150 c N -2.373 116.036 118.600 -0.318 0.000 3.386 150 c HA 0.710 5.280 4.570 -0.000 0.000 0.279 150 c C 0.857 174.796 174.090 -0.251 0.000 1.508 150 c CA -1.612 54.557 56.329 -0.266 0.000 1.801 150 c CB -1.249 41.107 42.510 -0.256 0.000 2.798 150 c HN 0.266 nan 8.230 nan 0.000 0.605 151 F N 2.010 121.927 119.950 -0.055 0.000 2.427 151 F HA 0.323 4.850 4.527 -0.000 0.000 0.352 151 F C 1.718 177.412 175.800 -0.177 0.000 1.100 151 F CA -0.161 57.770 58.000 -0.114 0.000 1.191 151 F CB 1.230 40.161 39.000 -0.115 0.000 1.128 151 F HN 0.019 nan 8.300 nan 0.000 0.533 152 T N 1.513 116.003 114.554 -0.107 0.000 2.942 152 T HA 0.165 4.515 4.350 -0.000 0.000 0.265 152 T C 0.734 175.222 174.700 -0.353 0.000 1.062 152 T CA 1.040 62.978 62.100 -0.269 0.000 1.139 152 T CB 0.030 68.664 68.868 -0.390 0.000 0.883 152 T HN 0.833 nan 8.240 nan 0.000 0.468 153 G N -0.368 108.124 108.800 -0.513 0.000 2.649 153 G HA2 0.567 4.527 3.960 -0.000 0.000 0.290 153 G HA3 0.567 4.527 3.960 -0.000 0.000 0.290 153 G C -2.168 172.658 174.900 -0.124 0.000 1.426 153 G CA -0.413 44.547 45.100 -0.233 0.000 0.794 153 G HN 0.127 nan 8.290 nan 0.000 0.483 154 V N -0.334 119.518 119.914 -0.103 0.000 2.808 154 V HA 0.798 4.918 4.120 -0.000 0.000 0.308 154 V C -1.041 175.000 176.094 -0.088 0.000 1.099 154 V CA -0.983 61.159 62.300 -0.264 0.000 0.920 154 V CB 1.908 33.275 31.823 -0.760 0.000 1.014 154 V HN 0.878 nan 8.190 nan 0.000 0.425 155 K N 4.154 124.511 120.400 -0.072 0.000 2.293 155 K HA 0.484 4.804 4.320 -0.000 0.000 0.267 155 K C -1.353 175.227 176.600 -0.033 0.000 1.010 155 K CA -0.458 55.777 56.287 -0.086 0.000 0.875 155 K CB 1.271 33.548 32.500 -0.372 0.000 1.106 155 K HN 0.740 nan 8.250 nan 0.000 0.450 156 D N 3.158 123.545 120.400 -0.020 0.000 2.441 156 D HA 0.166 4.806 4.640 -0.000 0.000 0.231 156 D C -1.141 175.185 176.300 0.043 0.000 1.073 156 D CA -0.212 53.831 54.000 0.072 0.000 0.850 156 D CB 1.354 42.265 40.800 0.185 0.000 1.062 156 D HN 0.367 nan 8.370 nan 0.000 0.524 157 T N 5.040 119.603 114.554 0.016 0.000 2.891 157 T HA 0.488 4.837 4.350 -0.000 0.000 0.315 157 T C 0.018 174.681 174.700 -0.063 0.000 1.054 157 T CA -0.301 61.718 62.100 -0.134 0.000 0.958 157 T CB -0.263 68.302 68.868 -0.505 0.000 1.008 157 T HN 0.404 nan 8.240 nan 0.000 0.521 158 I N 1.780 122.334 120.570 -0.028 0.000 2.828 158 I HA 0.214 4.384 4.170 -0.000 0.000 0.295 158 I C -0.111 176.006 176.117 0.000 0.000 1.459 158 I CA -0.761 60.527 61.300 -0.021 0.000 1.015 158 I CB 2.322 40.250 38.000 -0.120 0.000 1.345 158 I HN 0.305 nan 8.210 nan 0.000 0.449 159 E N 2.252 122.456 120.200 0.007 0.000 2.299 159 E HA -0.022 4.328 4.350 -0.000 0.000 0.193 159 E C 0.175 176.793 176.600 0.029 0.000 0.998 159 E CA 0.330 56.742 56.400 0.021 0.000 0.851 159 E CB -0.032 29.681 29.700 0.022 0.000 0.795 159 E HN 0.337 nan 8.360 nan 0.000 0.492 160 N N 1.275 119.990 118.700 0.024 0.000 2.415 160 N HA 0.035 4.775 4.740 -0.000 0.000 0.250 160 N C 0.186 175.748 175.510 0.086 0.000 1.127 160 N CA 0.094 53.172 53.050 0.047 0.000 0.945 160 N CB 0.306 38.819 38.487 0.043 0.000 1.196 160 N HN 0.115 nan 8.380 nan 0.000 0.499 161 I N 3.832 124.447 120.570 0.076 0.000 3.111 161 I HA -0.052 4.117 4.170 -0.000 0.000 0.272 161 I C 1.370 177.541 176.117 0.090 0.000 1.268 161 I CA 0.390 61.742 61.300 0.086 0.000 1.467 161 I CB 0.171 38.209 38.000 0.063 0.000 1.087 161 I HN 0.590 nan 8.210 nan 0.000 0.467 162 I N 0.299 120.916 120.570 0.079 0.000 2.226 162 I HA -0.372 3.798 4.170 -0.000 0.000 0.245 162 I C 2.432 178.589 176.117 0.066 0.000 1.100 162 I CA 1.754 63.089 61.300 0.058 0.000 1.374 162 I CB -0.590 37.437 38.000 0.044 0.000 1.057 162 I HN 0.345 nan 8.210 nan 0.000 0.413 163 H N 0.510 119.578 119.070 -0.004 0.000 2.352 163 H HA -0.166 4.390 4.556 -0.000 0.000 0.299 163 H C 2.224 177.545 175.328 -0.013 0.000 1.097 163 H CA 2.255 58.282 56.048 -0.036 0.000 1.311 163 H CB 0.092 29.857 29.762 0.004 0.000 1.377 163 H HN 0.176 nan 8.280 nan 0.000 0.504 164 T N 0.625 115.346 114.554 0.277 0.000 2.737 164 T HA -0.094 4.256 4.350 -0.000 0.000 0.265 164 T C 2.172 176.998 174.700 0.211 0.000 1.038 164 T CA 1.247 63.550 62.100 0.337 0.000 1.144 164 T CB -0.272 68.732 68.868 0.228 0.000 0.866 164 T HN 0.231 nan 8.240 nan 0.000 0.434 165 L N 1.032 122.312 121.223 0.096 0.000 2.079 165 L HA -0.137 4.202 4.340 -0.000 0.000 0.210 165 L C 2.428 179.298 176.870 0.000 0.000 1.081 165 L CA 1.104 55.971 54.840 0.045 0.000 0.752 165 L CB -0.557 41.517 42.059 0.024 0.000 0.896 165 L HN 0.147 nan 8.230 nan 0.000 0.433 166 D N -0.815 119.535 120.400 -0.084 0.000 2.182 166 D HA -0.205 4.435 4.640 -0.000 0.000 0.201 166 D C 2.046 178.234 176.300 -0.187 0.000 0.986 166 D CA 1.281 55.175 54.000 -0.177 0.000 0.847 166 D CB -0.151 40.465 40.800 -0.308 0.000 0.942 166 D HN 0.348 nan 8.370 nan 0.000 0.467 167 Y N 0.794 121.039 120.300 -0.092 0.000 2.165 167 Y HA -0.218 4.332 4.550 -0.000 0.000 0.286 167 Y C 2.493 178.360 175.900 -0.055 0.000 1.155 167 Y CA 1.322 59.377 58.100 -0.074 0.000 1.164 167 Y CB -0.137 38.282 38.460 -0.068 0.000 0.978 167 Y HN -0.110 nan 8.280 nan 0.000 0.513 168 K N 0.667 121.127 120.400 0.101 0.000 2.097 168 K HA -0.173 4.147 4.320 -0.000 0.000 0.205 168 K C 2.288 178.895 176.600 0.013 0.000 1.050 168 K CA 1.183 57.493 56.287 0.038 0.000 0.938 168 K CB -0.106 32.404 32.500 0.018 0.000 0.718 168 K HN 0.136 nan 8.250 nan 0.000 0.442 169 R N -0.149 120.348 120.500 -0.004 0.000 2.081 169 R HA -0.098 4.242 4.340 -0.000 0.000 0.235 169 R C 1.469 177.758 176.300 -0.019 0.000 1.131 169 R CA 1.453 57.542 56.100 -0.018 0.000 0.960 169 R CB -0.070 30.210 30.300 -0.033 0.000 0.856 169 R HN 0.155 nan 8.270 nan 0.000 0.436 170 L N 0.405 121.614 121.223 -0.024 0.000 2.477 170 L HA 0.135 4.475 4.340 -0.000 0.000 0.220 170 L C -0.004 176.870 176.870 0.007 0.000 1.106 170 L CA 0.827 55.655 54.840 -0.020 0.000 0.851 170 L CB 0.252 42.283 42.059 -0.046 0.000 0.994 170 L HN 0.126 nan 8.230 nan 0.000 0.462 171 N N 0.236 118.951 118.700 0.026 0.000 2.791 171 N HA 0.202 4.942 4.740 -0.000 0.000 0.265 171 N C -2.074 173.450 175.510 0.022 0.000 1.580 171 N CA -0.776 52.296 53.050 0.037 0.000 0.809 171 N CB 1.239 39.772 38.487 0.078 0.000 1.178 171 N HN -0.006 nan 8.380 nan 0.000 0.499 172 P HA -0.098 nan 4.420 nan 0.000 0.221 172 P C 0.583 177.880 177.300 -0.005 0.000 1.145 172 P CA 1.179 64.280 63.100 0.001 0.000 0.795 172 P CB 0.488 32.187 31.700 -0.002 0.000 0.775 173 N N -1.020 117.678 118.700 -0.004 0.000 2.373 173 N HA 0.059 4.799 4.740 -0.000 0.000 0.181 173 N C 1.015 176.512 175.510 -0.021 0.000 1.082 173 N CA 0.071 53.115 53.050 -0.010 0.000 0.885 173 N CB -0.249 38.235 38.487 -0.006 0.000 0.977 173 N HN 0.278 nan 8.380 nan 0.000 0.462 174 M N 1.269 120.857 119.600 -0.020 0.000 2.238 174 M HA 0.124 4.604 4.480 -0.000 0.000 0.347 174 M C -0.526 175.717 176.300 -0.095 0.000 1.173 174 M CA -0.165 55.107 55.300 -0.046 0.000 1.147 174 M CB 0.766 33.357 32.600 -0.015 0.000 1.547 174 M HN -0.111 nan 8.290 nan 0.000 0.455 175 L N 5.111 126.251 121.223 -0.139 0.000 2.331 175 L HA 0.336 4.676 4.340 -0.000 0.000 0.278 175 L C -0.922 175.698 176.870 -0.416 0.000 1.106 175 L CA -0.618 54.064 54.840 -0.264 0.000 0.824 175 L CB 0.981 42.937 42.059 -0.172 0.000 1.142 175 L HN 0.439 nan 8.230 nan 0.000 0.443 176 V N 4.307 123.908 119.914 -0.521 0.000 2.443 176 V HA 0.391 4.510 4.120 -0.000 0.000 0.293 176 V C -0.856 174.963 176.094 -0.459 0.000 1.021 176 V CA -0.647 61.417 62.300 -0.394 0.000 0.848 176 V CB 1.185 32.918 31.823 -0.150 0.000 0.998 176 V HN 0.431 nan 8.190 nan 0.000 0.424 177 Y N 1.656 121.908 120.300 -0.081 0.000 2.468 177 Y HA 0.603 5.153 4.550 -0.000 0.000 0.342 177 Y C 0.652 176.494 175.900 -0.097 0.000 1.021 177 Y CA -0.669 57.376 58.100 -0.092 0.000 1.079 177 Y CB 2.176 40.551 38.460 -0.141 0.000 1.226 177 Y HN 0.536 nan 8.280 nan 0.000 0.460 178 S N 0.604 116.360 115.700 0.093 0.000 2.562 178 S HA 0.371 4.840 4.470 -0.000 0.000 0.275 178 S C 0.977 175.556 174.600 -0.035 0.000 1.281 178 S CA -0.234 57.984 58.200 0.030 0.000 1.045 178 S CB 0.623 63.843 63.200 0.033 0.000 0.962 178 S HN 0.972 nan 8.310 nan 0.000 0.503 179 G N 2.720 111.475 108.800 -0.074 0.000 3.210 179 G HA2 0.199 4.159 3.960 -0.000 0.000 0.220 179 G HA3 0.199 4.159 3.960 -0.000 0.000 0.220 179 G C -0.196 174.642 174.900 -0.104 0.000 1.200 179 G CA -0.282 44.732 45.100 -0.143 0.000 0.834 179 G HN 0.599 nan 8.290 nan 0.000 0.524 180 S N 0.009 115.678 115.700 -0.052 0.000 2.456 180 S HA 0.235 4.705 4.470 -0.000 0.000 0.316 180 S C 0.078 174.683 174.600 0.008 0.000 1.089 180 S CA -0.553 57.636 58.200 -0.019 0.000 1.101 180 S CB 1.920 65.122 63.200 0.004 0.000 0.995 180 S HN 0.224 nan 8.310 nan 0.000 0.468 181 D N 2.440 122.856 120.400 0.025 0.000 2.218 181 D HA -0.069 4.571 4.640 -0.000 0.000 0.204 181 D C 1.424 177.803 176.300 0.131 0.000 0.976 181 D CA 1.270 55.326 54.000 0.092 0.000 0.853 181 D CB -0.052 40.806 40.800 0.096 0.000 0.939 181 D HN 0.527 nan 8.370 nan 0.000 0.481 182 M N -0.445 119.205 119.600 0.084 0.000 2.595 182 M HA 0.090 4.569 4.480 -0.000 0.000 0.248 182 M C 0.781 177.141 176.300 0.100 0.000 1.119 182 M CA 0.521 55.885 55.300 0.106 0.000 1.079 182 M CB 0.513 33.161 32.600 0.080 0.000 1.472 182 M HN 0.025 nan 8.290 nan 0.000 0.501 183 L N -0.381 120.883 121.223 0.069 0.000 2.910 183 L HA 0.206 4.546 4.340 -0.000 0.000 0.252 183 L C 1.579 178.468 176.870 0.032 0.000 1.195 183 L CA -0.267 54.604 54.840 0.052 0.000 1.003 183 L CB -0.016 42.069 42.059 0.043 0.000 1.328 183 L HN 0.262 nan 8.230 nan 0.000 0.540 184 I N 0.572 121.157 120.570 0.026 0.000 2.179 184 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 184 I C 2.778 178.884 176.117 -0.018 0.000 1.088 184 I CA 1.527 62.823 61.300 -0.006 0.000 1.357 184 I CB -0.223 37.756 38.000 -0.036 0.000 1.051 184 I HN 0.332 nan 8.210 nan 0.000 0.409 185 A N 0.214 123.018 122.820 -0.027 0.000 1.902 185 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 185 A C 2.394 179.964 177.584 -0.024 0.000 1.181 185 A CA 2.489 54.499 52.037 -0.046 0.000 0.623 185 A CB -1.079 17.870 19.000 -0.085 0.000 0.818 185 A HN 0.394 nan 8.150 nan 0.000 0.443 186 T N -0.522 114.031 114.554 -0.002 0.000 2.737 186 T HA -0.085 4.265 4.350 -0.000 0.000 0.265 186 T C 1.894 176.600 174.700 0.010 0.000 1.038 186 T CA 1.411 63.517 62.100 0.010 0.000 1.144 186 T CB -0.400 68.487 68.868 0.031 0.000 0.866 186 T HN 0.133 nan 8.240 nan 0.000 0.434 187 V N 1.809 121.731 119.914 0.014 0.000 2.332 187 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 187 V C 2.867 178.964 176.094 0.006 0.000 1.055 187 V CA 1.873 64.182 62.300 0.015 0.000 1.038 187 V CB -1.135 30.701 31.823 0.023 0.000 0.651 187 V HN 0.539 nan 8.190 nan 0.000 0.450 188 A N -0.858 121.962 122.820 -0.002 0.000 1.930 188 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 188 A C 2.416 179.994 177.584 -0.010 0.000 1.175 188 A CA 2.119 54.152 52.037 -0.008 0.000 0.627 188 A CB -0.510 18.479 19.000 -0.018 0.000 0.815 188 A HN 0.519 nan 8.150 nan 0.000 0.443 189 S N -1.574 114.120 115.700 -0.010 0.000 2.461 189 S HA -0.027 4.443 4.470 -0.000 0.000 0.228 189 S C 1.657 176.254 174.600 -0.004 0.000 1.005 189 S CA 1.325 59.519 58.200 -0.010 0.000 0.942 189 S CB -0.057 63.135 63.200 -0.013 0.000 0.776 189 S HN 0.609 nan 8.310 nan 0.000 0.514 190 T N 0.129 114.683 114.554 -0.000 0.000 3.134 190 T HA 0.421 4.771 4.350 -0.000 0.000 0.260 190 T C 1.015 175.715 174.700 0.000 0.000 1.027 190 T CA 0.731 62.833 62.100 0.003 0.000 0.913 190 T CB -0.412 68.462 68.868 0.010 0.000 1.046 190 T HN 0.507 nan 8.240 nan 0.000 0.553 191 G N 1.148 109.945 108.800 -0.004 0.000 2.157 191 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.239 191 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.239 191 G C 0.003 174.894 174.900 -0.016 0.000 0.982 191 G CA 0.208 45.303 45.100 -0.008 0.000 0.650 191 G HN 0.549 nan 8.290 nan 0.000 0.527 192 L N -0.121 121.094 121.223 -0.014 0.000 2.472 192 L HA 0.486 4.826 4.340 -0.000 0.000 0.256 192 L C 1.052 177.896 176.870 -0.043 0.000 1.111 192 L CA -0.722 54.099 54.840 -0.032 0.000 0.800 192 L CB 0.404 42.454 42.059 -0.014 0.000 1.286 192 L HN -0.062 nan 8.230 nan 0.000 0.479 193 D N -0.082 120.257 120.400 -0.100 0.000 2.349 193 D HA 0.246 4.885 4.640 -0.000 0.000 0.214 193 D C 0.623 176.979 176.300 0.094 0.000 1.063 193 D CA 0.672 54.609 54.000 -0.106 0.000 0.847 193 D CB 1.101 41.686 40.800 -0.358 0.000 0.933 193 D HN 0.683 nan 8.370 nan 0.000 0.513 194 G N 0.430 109.319 108.800 0.147 0.000 2.293 194 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.282 194 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.282 194 G C -1.469 173.558 174.900 0.213 0.000 1.299 194 G CA -0.923 44.295 45.100 0.197 0.000 1.018 194 G HN 0.066 nan 8.290 nan 0.000 0.478 195 N N -0.725 118.015 118.700 0.066 0.000 2.260 195 N HA 0.483 5.223 4.740 -0.000 0.000 0.293 195 N C -1.053 174.356 175.510 -0.169 0.000 1.058 195 N CA -0.503 52.530 53.050 -0.028 0.000 0.824 195 N CB 2.838 41.303 38.487 -0.037 0.000 1.551 195 N HN 0.418 nan 8.380 nan 0.000 0.475 196 V N 1.601 121.370 119.914 -0.242 0.000 2.320 196 V HA 0.460 4.580 4.120 -0.000 0.000 0.265 196 V C 0.073 176.027 176.094 -0.233 0.000 1.048 196 V CA -0.474 61.617 62.300 -0.348 0.000 0.865 196 V CB 0.440 31.911 31.823 -0.587 0.000 1.043 196 V HN 0.755 nan 8.190 nan 0.000 0.474 197 A N 3.980 126.697 122.820 -0.173 0.000 2.293 197 A HA 0.764 5.084 4.320 -0.000 0.000 0.312 197 A C 1.142 178.667 177.584 -0.098 0.000 1.309 197 A CA 0.107 52.079 52.037 -0.108 0.000 0.839 197 A CB 1.323 20.273 19.000 -0.084 0.000 1.155 197 A HN 1.016 nan 8.150 nan 0.000 0.501 198 A N 2.593 125.374 122.820 -0.065 0.000 1.917 198 A HA 0.006 4.326 4.320 -0.000 0.000 0.219 198 A C 2.121 179.615 177.584 -0.149 0.000 1.182 198 A CA 2.334 54.347 52.037 -0.040 0.000 0.633 198 A CB -0.903 18.119 19.000 0.036 0.000 0.819 198 A HN 1.455 nan 8.150 nan 0.000 0.448 199 G N -0.254 108.418 108.800 -0.214 0.000 2.535 199 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.218 199 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.218 199 G C 1.702 176.238 174.900 -0.605 0.000 1.122 199 G CA 1.431 46.151 45.100 -0.634 0.000 0.769 199 G HN 0.888 nan 8.290 nan 0.000 0.549 200 S N 0.483 116.011 115.700 -0.286 0.000 2.515 200 S HA -0.060 4.410 4.470 -0.000 0.000 0.231 200 S C 1.941 176.436 174.600 -0.174 0.000 0.987 200 S CA 0.750 58.817 58.200 -0.223 0.000 0.936 200 S CB -0.314 62.787 63.200 -0.165 0.000 0.766 200 S HN 0.390 nan 8.310 nan 0.000 0.528 201 N N 1.533 120.135 118.700 -0.163 0.000 2.104 201 N HA -0.115 4.625 4.740 -0.000 0.000 0.190 201 N C 1.571 177.179 175.510 0.164 0.000 1.024 201 N CA 2.045 55.139 53.050 0.072 0.000 0.853 201 N CB -0.296 38.293 38.487 0.171 0.000 1.008 201 N HN 0.890 nan 8.380 nan 0.000 0.424 202 Y N -1.502 118.880 120.300 0.137 0.000 2.498 202 Y HA 0.465 5.015 4.550 -0.000 0.000 0.259 202 Y C 0.826 176.751 175.900 0.042 0.000 1.086 202 Y CA -0.155 58.030 58.100 0.142 0.000 1.287 202 Y CB 0.026 38.623 38.460 0.229 0.000 1.146 202 Y HN -0.192 nan 8.280 nan 0.000 0.523 203 L N 3.113 124.287 121.223 -0.081 0.000 2.678 203 L HA 0.357 4.697 4.340 -0.000 0.000 0.250 203 L C -1.881 174.889 176.870 -0.168 0.000 1.455 203 L CA -1.503 53.256 54.840 -0.135 0.000 0.823 203 L CB 1.415 43.371 42.059 -0.173 0.000 1.107 203 L HN -0.113 nan 8.230 nan 0.000 0.514 204 P HA -0.176 nan 4.420 nan 0.000 0.216 204 P C 0.939 178.163 177.300 -0.127 0.000 1.150 204 P CA 1.346 64.374 63.100 -0.120 0.000 0.837 204 P CB 0.534 32.193 31.700 -0.069 0.000 0.786 205 E N -0.154 119.985 120.200 -0.102 0.000 2.085 205 E HA -0.126 4.224 4.350 -0.000 0.000 0.194 205 E C 2.139 178.659 176.600 -0.132 0.000 0.994 205 E CA 1.163 57.506 56.400 -0.095 0.000 0.801 205 E CB -1.102 28.557 29.700 -0.069 0.000 0.743 205 E HN 0.071 nan 8.360 nan 0.000 0.453 206 V N 0.993 120.797 119.914 -0.183 0.000 2.323 206 V HA -0.249 3.871 4.120 -0.000 0.000 0.244 206 V C 2.539 178.450 176.094 -0.305 0.000 1.041 206 V CA 2.071 64.231 62.300 -0.234 0.000 1.025 206 V CB -1.080 30.579 31.823 -0.274 0.000 0.656 206 V HN 0.534 nan 8.190 nan 0.000 0.451 207 T N -1.649 112.685 114.554 -0.367 0.000 2.746 207 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 207 T C 1.829 176.412 174.700 -0.196 0.000 1.039 207 T CA 1.710 63.611 62.100 -0.331 0.000 1.142 207 T CB -0.645 68.046 68.868 -0.294 0.000 0.866 207 T HN 0.224 nan 8.240 nan 0.000 0.444 208 V N 1.873 121.693 119.914 -0.157 0.000 2.427 208 V HA -0.146 3.974 4.120 -0.000 0.000 0.248 208 V C 3.020 179.055 176.094 -0.098 0.000 1.051 208 V CA 2.191 64.424 62.300 -0.111 0.000 1.048 208 V CB -1.210 30.558 31.823 -0.092 0.000 0.666 208 V HN 0.593 nan 8.190 nan 0.000 0.456 209 T N 0.194 114.682 114.554 -0.109 0.000 2.857 209 T HA -0.031 4.318 4.350 -0.000 0.000 0.266 209 T C 1.830 176.474 174.700 -0.093 0.000 1.048 209 T CA 1.424 63.469 62.100 -0.090 0.000 1.139 209 T CB -0.213 68.604 68.868 -0.086 0.000 0.874 209 T HN 0.341 nan 8.240 nan 0.000 0.455 210 I N 1.008 121.506 120.570 -0.119 0.000 2.163 210 I HA -0.183 3.987 4.170 -0.000 0.000 0.243 210 I C 2.717 178.783 176.117 -0.086 0.000 1.085 210 I CA 1.227 62.461 61.300 -0.109 0.000 1.347 210 I CB -0.340 37.583 38.000 -0.129 0.000 1.044 210 I HN 0.120 nan 8.210 nan 0.000 0.408 211 K N 1.604 121.954 120.400 -0.084 0.000 2.032 211 K HA -0.232 4.087 4.320 -0.000 0.000 0.209 211 K C 2.110 178.679 176.600 -0.051 0.000 1.048 211 K CA 1.726 57.977 56.287 -0.061 0.000 0.927 211 K CB -0.104 32.361 32.500 -0.058 0.000 0.712 211 K HN 0.264 nan 8.250 nan 0.000 0.441 212 K N 0.525 120.893 120.400 -0.054 0.000 2.032 212 K HA -0.124 4.196 4.320 -0.000 0.000 0.209 212 K C 2.332 178.906 176.600 -0.043 0.000 1.048 212 K CA 1.415 57.676 56.287 -0.044 0.000 0.927 212 K CB -0.178 32.295 32.500 -0.045 0.000 0.712 212 K HN 0.163 nan 8.250 nan 0.000 0.441 213 L N 0.271 121.464 121.223 -0.051 0.000 2.046 213 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 213 L C 2.561 179.403 176.870 -0.047 0.000 1.077 213 L CA 1.198 56.009 54.840 -0.050 0.000 0.747 213 L CB -0.499 41.524 42.059 -0.061 0.000 0.896 213 L HN 0.206 nan 8.230 nan 0.000 0.432 214 A N -0.795 121.995 122.820 -0.051 0.000 1.930 214 A HA -0.186 4.133 4.320 -0.000 0.000 0.217 214 A C 2.210 179.775 177.584 -0.032 0.000 1.175 214 A CA 1.346 53.356 52.037 -0.044 0.000 0.627 214 A CB -0.333 18.640 19.000 -0.046 0.000 0.815 214 A HN 0.269 nan 8.150 nan 0.000 0.443 215 M N -0.054 119.528 119.600 -0.030 0.000 2.374 215 M HA -0.029 4.451 4.480 -0.000 0.000 0.264 215 M C 1.225 177.512 176.300 -0.021 0.000 1.067 215 M CA 0.924 56.210 55.300 -0.022 0.000 1.103 215 M CB -1.222 31.366 32.600 -0.020 0.000 1.402 215 M HN 0.488 nan 8.290 nan 0.000 0.444 216 E N -0.063 120.122 120.200 -0.024 0.000 2.476 216 E HA 0.037 4.387 4.350 -0.000 0.000 0.191 216 E C 0.076 176.663 176.600 -0.022 0.000 1.064 216 E CA -0.224 56.163 56.400 -0.022 0.000 0.866 216 E CB 0.206 29.892 29.700 -0.024 0.000 0.952 216 E HN 0.170 nan 8.360 nan 0.000 0.492 217 R N 0.138 120.624 120.500 -0.023 0.000 3.758 217 R HA -0.192 4.148 4.340 -0.000 0.000 0.299 217 R C -0.652 175.633 176.300 -0.026 0.000 1.182 217 R CA 0.753 56.840 56.100 -0.022 0.000 0.809 217 R CB -2.322 27.968 30.300 -0.016 0.000 1.249 217 R HN 0.219 nan 8.270 nan 0.000 0.497 218 K N 0.871 121.252 120.400 -0.032 0.000 2.518 218 K HA 0.133 4.452 4.320 -0.000 0.000 0.244 218 K C 1.436 178.008 176.600 -0.047 0.000 1.232 218 K CA -0.309 55.957 56.287 -0.035 0.000 1.189 218 K CB 0.147 32.626 32.500 -0.035 0.000 1.737 218 K HN -0.008 nan 8.250 nan 0.000 0.333 219 I N 1.106 121.649 120.570 -0.045 0.000 2.315 219 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 219 I C 1.244 177.311 176.117 -0.083 0.000 1.117 219 I CA 1.774 63.038 61.300 -0.059 0.000 1.404 219 I CB 0.066 38.040 38.000 -0.043 0.000 1.071 219 I HN 0.379 nan 8.210 nan 0.000 0.419 220 D N 0.170 120.532 120.400 -0.063 0.000 2.117 220 D HA -0.179 4.461 4.640 -0.000 0.000 0.198 220 D C 2.149 178.394 176.300 -0.092 0.000 0.982 220 D CA 1.267 55.224 54.000 -0.071 0.000 0.828 220 D CB 0.010 40.789 40.800 -0.035 0.000 0.967 220 D HN 0.421 nan 8.370 nan 0.000 0.464 221 E N -0.087 120.070 120.200 -0.072 0.000 2.077 221 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 221 E C 2.094 178.633 176.600 -0.103 0.000 0.989 221 E CA 0.863 57.221 56.400 -0.071 0.000 0.800 221 E CB -0.082 29.587 29.700 -0.051 0.000 0.746 221 E HN 0.249 nan 8.360 nan 0.000 0.452 222 A N 1.121 123.874 122.820 -0.112 0.000 1.902 222 A HA -0.166 4.153 4.320 -0.000 0.000 0.217 222 A C 2.175 179.630 177.584 -0.214 0.000 1.181 222 A CA 1.068 53.026 52.037 -0.132 0.000 0.623 222 A CB -0.603 18.332 19.000 -0.108 0.000 0.818 222 A HN 0.146 nan 8.150 nan 0.000 0.443 223 L N -0.667 120.376 121.223 -0.300 0.000 2.093 223 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 223 L C 2.637 179.059 176.870 -0.746 0.000 1.085 223 L CA 1.777 56.241 54.840 -0.627 0.000 0.755 223 L CB -0.391 41.269 42.059 -0.665 0.000 0.904 223 L HN 0.509 nan 8.230 nan 0.000 0.435 224 K N 0.442 120.629 120.400 -0.356 0.000 2.057 224 K HA -0.240 4.080 4.320 -0.000 0.000 0.207 224 K C 2.158 178.707 176.600 -0.085 0.000 1.049 224 K CA 1.462 57.656 56.287 -0.155 0.000 0.931 224 K CB -0.055 32.412 32.500 -0.056 0.000 0.714 224 K HN 0.104 nan 8.250 nan 0.000 0.440 225 L N 1.554 122.713 121.223 -0.106 0.000 2.109 225 L HA -0.103 4.237 4.340 -0.000 0.000 0.207 225 L C 2.446 179.306 176.870 -0.015 0.000 1.086 225 L CA 1.675 56.487 54.840 -0.047 0.000 0.760 225 L CB -0.660 41.359 42.059 -0.066 0.000 0.910 225 L HN 0.256 nan 8.230 nan 0.000 0.437 226 Q N -0.434 119.310 119.800 -0.094 0.000 2.096 226 Q HA -0.225 4.115 4.340 -0.000 0.000 0.204 226 Q C 2.077 178.197 176.000 0.199 0.000 0.982 226 Q CA 2.206 58.010 55.803 0.001 0.000 0.850 226 Q CB -0.579 28.088 28.738 -0.119 0.000 0.901 226 Q HN 0.613 nan 8.270 nan 0.000 0.422 227 F N -0.653 119.329 119.950 0.054 0.000 2.234 227 F HA -0.135 4.392 4.527 -0.000 0.000 0.299 227 F C 1.919 177.752 175.800 0.055 0.000 1.087 227 F CA 0.160 58.188 58.000 0.046 0.000 1.340 227 F CB 0.000 39.019 39.000 0.031 0.000 1.031 227 F HN 0.095 nan 8.300 nan 0.000 0.500 228 L N -0.550 120.817 121.223 0.240 0.000 2.056 228 L HA -0.258 4.082 4.340 -0.000 0.000 0.207 228 L C 2.478 179.456 176.870 0.181 0.000 1.078 228 L CA 1.336 56.279 54.840 0.171 0.000 0.749 228 L CB -0.722 41.412 42.059 0.126 0.000 0.901 228 L HN 0.178 nan 8.230 nan 0.000 0.433 229 H N 0.404 119.519 119.070 0.075 0.000 2.353 229 H HA -0.194 4.362 4.556 -0.000 0.000 0.300 229 H C 1.826 177.211 175.328 0.095 0.000 1.090 229 H CA 1.848 57.933 56.048 0.062 0.000 1.327 229 H CB -0.044 29.731 29.762 0.021 0.000 1.383 229 H HN 0.241 nan 8.280 nan 0.000 0.508 230 D N 0.392 120.858 120.400 0.110 0.000 2.158 230 D HA -0.157 4.483 4.640 -0.000 0.000 0.197 230 D C 1.968 178.275 176.300 0.011 0.000 0.995 230 D CA 1.470 55.496 54.000 0.045 0.000 0.846 230 D CB -0.232 40.639 40.800 0.120 0.000 0.941 230 D HN 0.633 nan 8.370 nan 0.000 0.456 231 E N -0.052 120.176 120.200 0.046 0.000 2.150 231 E HA -0.085 4.265 4.350 -0.000 0.000 0.193 231 E C 2.228 178.847 176.600 0.031 0.000 0.985 231 E CA 0.373 56.793 56.400 0.034 0.000 0.814 231 E CB 0.223 29.956 29.700 0.055 0.000 0.752 231 E HN 0.114 nan 8.360 nan 0.000 0.466 232 V N 1.512 121.449 119.914 0.037 0.000 2.358 232 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 232 V C 2.184 178.295 176.094 0.028 0.000 1.047 232 V CA 1.068 63.406 62.300 0.063 0.000 1.035 232 V CB -0.338 31.566 31.823 0.136 0.000 0.658 232 V HN 0.279 nan 8.190 nan 0.000 0.452 233 I N 0.471 121.014 120.570 -0.044 0.000 2.163 233 I HA -0.228 3.942 4.170 -0.000 0.000 0.243 233 I C 2.547 178.668 176.117 0.007 0.000 1.085 233 I CA 1.680 62.973 61.300 -0.012 0.000 1.347 233 I CB -1.338 36.617 38.000 -0.075 0.000 1.044 233 I HN 0.465 nan 8.210 nan 0.000 0.408 234 E N 1.075 121.269 120.200 -0.010 0.000 2.085 234 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 234 E C 2.334 178.916 176.600 -0.030 0.000 0.994 234 E CA 1.502 57.891 56.400 -0.018 0.000 0.801 234 E CB -0.201 29.485 29.700 -0.024 0.000 0.743 234 E HN 0.515 nan 8.360 nan 0.000 0.453 235 A N 1.533 124.340 122.820 -0.022 0.000 1.902 235 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 235 A C 2.338 179.901 177.584 -0.035 0.000 1.181 235 A CA 1.931 53.945 52.037 -0.038 0.000 0.623 235 A CB -0.746 18.246 19.000 -0.013 0.000 0.818 235 A HN 0.339 nan 8.150 nan 0.000 0.443 236 S N -0.195 115.503 115.700 -0.004 0.000 2.419 236 S HA -0.179 4.291 4.470 -0.000 0.000 0.235 236 S C 1.842 176.462 174.600 0.034 0.000 1.019 236 S CA 1.348 59.562 58.200 0.024 0.000 0.982 236 S CB -0.429 62.807 63.200 0.060 0.000 0.789 236 S HN 0.623 nan 8.310 nan 0.000 0.490 237 R N 0.184 120.684 120.500 0.000 0.000 2.275 237 R HA 0.347 4.687 4.340 -0.000 0.000 0.199 237 R C 1.999 178.254 176.300 -0.074 0.000 0.989 237 R CA 0.714 56.810 56.100 -0.006 0.000 1.016 237 R CB -0.385 29.911 30.300 -0.006 0.000 0.918 237 R HN 0.471 nan 8.270 nan 0.000 0.473 238 I N -0.174 120.288 120.570 -0.180 0.000 2.163 238 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 238 I C 1.170 176.993 176.117 -0.490 0.000 1.085 238 I CA 1.793 62.836 61.300 -0.428 0.000 1.347 238 I CB -0.058 37.516 38.000 -0.710 0.000 1.044 238 I HN 0.115 nan 8.210 nan 0.000 0.408 239 F N 0.034 119.990 119.950 0.010 0.000 2.678 239 F HA 0.409 4.936 4.527 -0.000 0.000 0.305 239 F C 0.822 176.644 175.800 0.037 0.000 1.090 239 F CA 0.095 58.104 58.000 0.016 0.000 1.272 239 F CB 0.813 39.817 39.000 0.007 0.000 1.060 239 F HN 0.059 nan 8.300 nan 0.000 0.576 240 G N 0.724 109.618 108.800 0.157 0.000 3.400 240 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.679 240 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.679 240 G C 0.471 175.460 174.900 0.148 0.000 1.239 240 G CA -0.279 44.904 45.100 0.138 0.000 1.049 240 G HN 0.195 nan 8.290 nan 0.000 0.539 241 S N 1.885 117.663 115.700 0.130 0.000 2.368 241 S HA -0.068 4.402 4.470 -0.000 0.000 0.225 241 S C 2.414 177.132 174.600 0.196 0.000 1.030 241 S CA 1.572 59.863 58.200 0.152 0.000 0.999 241 S CB -0.266 63.019 63.200 0.142 0.000 0.844 241 S HN 0.777 nan 8.310 nan 0.000 0.459 242 L N 1.303 122.645 121.223 0.198 0.000 2.131 242 L HA -0.050 4.290 4.340 -0.000 0.000 0.210 242 L C 2.867 179.940 176.870 0.338 0.000 1.092 242 L CA 1.305 56.295 54.840 0.249 0.000 0.759 242 L CB -0.616 41.570 42.059 0.211 0.000 0.903 242 L HN 0.358 nan 8.230 nan 0.000 0.435 243 S N -1.008 114.844 115.700 0.253 0.000 2.377 243 S HA -0.103 4.367 4.470 -0.000 0.000 0.223 243 S C 2.149 176.913 174.600 0.274 0.000 1.030 243 S CA 1.198 59.536 58.200 0.231 0.000 0.970 243 S CB 0.007 63.296 63.200 0.147 0.000 0.830 243 S HN 0.316 nan 8.310 nan 0.000 0.473 244 S N 2.502 118.332 115.700 0.218 0.000 2.419 244 S HA -0.032 4.438 4.470 -0.000 0.000 0.233 244 S C 1.618 176.301 174.600 0.139 0.000 1.016 244 S CA 0.642 58.937 58.200 0.158 0.000 0.974 244 S CB -0.390 62.888 63.200 0.129 0.000 0.786 244 S HN 0.429 nan 8.310 nan 0.000 0.492 245 N N 0.784 119.615 118.700 0.217 0.000 2.223 245 N HA -0.075 4.665 4.740 -0.000 0.000 0.185 245 N C 1.259 176.849 175.510 0.132 0.000 1.016 245 N CA 1.093 54.270 53.050 0.211 0.000 0.863 245 N CB -0.416 38.220 38.487 0.249 0.000 0.983 245 N HN 0.484 nan 8.380 nan 0.000 0.429 246 Y N 0.856 121.210 120.300 0.089 0.000 2.145 246 Y HA -0.092 4.458 4.550 -0.000 0.000 0.286 246 Y C 2.509 178.406 175.900 -0.004 0.000 1.145 246 Y CA 0.714 58.840 58.100 0.043 0.000 1.148 246 Y CB -0.717 37.766 38.460 0.040 0.000 0.981 246 Y HN -0.182 nan 8.280 nan 0.000 0.507 247 V N 0.178 120.182 119.914 0.150 0.000 2.295 247 V HA -0.304 3.816 4.120 -0.000 0.000 0.246 247 V C 2.279 178.364 176.094 -0.015 0.000 1.049 247 V CA 1.797 64.117 62.300 0.033 0.000 1.024 247 V CB -0.821 30.998 31.823 -0.007 0.000 0.648 247 V HN 0.386 nan 8.190 nan 0.000 0.447 248 L N -0.489 120.698 121.223 -0.059 0.000 2.083 248 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 248 L C 2.589 179.526 176.870 0.112 0.000 1.083 248 L CA 1.848 56.624 54.840 -0.107 0.000 0.752 248 L CB -1.028 40.683 42.059 -0.580 0.000 0.899 248 L HN 0.353 nan 8.230 nan 0.000 0.433 249 T N -0.590 114.034 114.554 0.116 0.000 2.737 249 T HA -0.219 4.131 4.350 -0.000 0.000 0.265 249 T C 1.944 176.576 174.700 -0.112 0.000 1.038 249 T CA 1.319 63.464 62.100 0.075 0.000 1.144 249 T CB -0.098 68.740 68.868 -0.051 0.000 0.866 249 T HN 0.245 nan 8.240 nan 0.000 0.434 250 K N -0.148 120.195 120.400 -0.095 0.000 2.063 250 K HA -0.178 4.142 4.320 -0.000 0.000 0.208 250 K C 2.226 178.773 176.600 -0.089 0.000 1.048 250 K CA 1.392 57.609 56.287 -0.117 0.000 0.928 250 K CB -0.323 32.153 32.500 -0.040 0.000 0.713 250 K HN 0.383 nan 8.250 nan 0.000 0.442 251 Y N 0.187 120.367 120.300 -0.200 0.000 2.145 251 Y HA -0.181 4.369 4.550 -0.000 0.000 0.286 251 Y C 1.679 177.395 175.900 -0.306 0.000 1.145 251 Y CA 1.844 59.758 58.100 -0.310 0.000 1.148 251 Y CB -0.366 37.807 38.460 -0.479 0.000 0.981 251 Y HN 0.031 nan 8.280 nan 0.000 0.507 252 F N -0.829 119.062 119.950 -0.098 0.000 2.335 252 F HA -0.077 4.450 4.527 -0.000 0.000 0.296 252 F C 2.081 177.789 175.800 -0.153 0.000 1.091 252 F CA 0.584 58.499 58.000 -0.143 0.000 1.399 252 F CB 0.102 39.136 39.000 0.055 0.000 1.067 252 F HN 0.032 nan 8.300 nan 0.000 0.520 253 Q N -0.530 119.245 119.800 -0.042 0.000 2.350 253 Q HA 0.249 4.589 4.340 -0.000 0.000 0.225 253 Q C 1.669 177.504 176.000 -0.276 0.000 0.878 253 Q CA 0.845 56.539 55.803 -0.181 0.000 0.935 253 Q CB 0.736 29.250 28.738 -0.374 0.000 1.099 253 Q HN 0.418 nan 8.270 nan 0.000 0.527 254 G N 1.571 110.205 108.800 -0.277 0.000 2.143 254 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.248 254 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.248 254 G C -0.278 174.594 174.900 -0.047 0.000 0.991 254 G CA 0.816 45.832 45.100 -0.141 0.000 0.689 254 G HN 0.367 nan 8.290 nan 0.000 0.522 255 Y N -0.650 119.660 120.300 0.018 0.000 2.576 255 Y HA 0.721 5.271 4.550 -0.000 0.000 0.346 255 Y C -0.185 175.712 175.900 -0.004 0.000 1.018 255 Y CA -2.003 56.102 58.100 0.009 0.000 1.050 255 Y CB 0.770 39.241 38.460 0.018 0.000 1.280 255 Y HN 0.262 nan 8.280 nan 0.000 0.474 256 D N 0.715 121.229 120.400 0.190 0.000 2.326 256 D HA 0.470 5.110 4.640 -0.000 0.000 0.251 256 D C -0.492 175.899 176.300 0.152 0.000 1.023 256 D CA -0.784 53.276 54.000 0.099 0.000 0.966 256 D CB 1.662 42.478 40.800 0.027 0.000 1.156 256 D HN 0.696 nan 8.370 nan 0.000 0.494 257 L N 1.024 122.311 121.223 0.106 0.000 3.202 257 L HA 0.410 4.750 4.340 -0.000 0.000 0.278 257 L C 1.212 178.215 176.870 0.221 0.000 1.268 257 L CA -0.137 54.777 54.840 0.122 0.000 1.034 257 L CB -0.245 41.802 42.059 -0.020 0.000 1.407 257 L HN 0.915 nan 8.230 nan 0.000 0.581 258 G N 0.400 109.234 108.800 0.057 0.000 2.556 258 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.283 258 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.283 258 G C -0.563 174.169 174.900 -0.280 0.000 1.177 258 G CA 0.048 45.085 45.100 -0.105 0.000 0.978 258 G HN 0.158 nan 8.290 nan 0.000 0.554 259 Y N 1.786 122.157 120.300 0.118 0.000 2.524 259 Y HA 0.628 5.178 4.550 -0.000 0.000 0.344 259 Y C -1.698 174.057 175.900 -0.242 0.000 1.012 259 Y CA -1.548 56.491 58.100 -0.101 0.000 1.068 259 Y CB 2.256 40.705 38.460 -0.020 0.000 1.249 259 Y HN 0.498 nan 8.280 nan 0.000 0.468 260 P HA 0.190 nan 4.420 nan 0.000 0.289 260 P C -1.107 175.990 177.300 -0.338 0.000 1.299 260 P CA -0.708 62.176 63.100 -0.361 0.000 0.766 260 P CB 0.797 32.225 31.700 -0.453 0.000 1.226 261 R N 0.410 120.561 120.500 -0.582 0.000 2.246 261 R HA 0.423 4.763 4.340 -0.000 0.000 0.332 261 R C -2.423 173.578 176.300 -0.498 0.000 0.974 261 R CA -2.077 53.577 56.100 -0.743 0.000 0.837 261 R CB 0.085 29.705 30.300 -1.134 0.000 1.145 261 R HN 0.276 nan 8.270 nan 0.000 0.467 262 P HA -0.024 nan 4.420 nan 0.000 0.264 262 P C -1.991 174.965 177.300 -0.573 0.000 1.183 262 P CA -0.668 61.950 63.100 -0.804 0.000 0.763 262 P CB 0.489 31.754 31.700 -0.725 0.000 0.807 263 P HA 0.062 nan 4.420 nan 0.000 0.249 263 P C -0.064 176.840 177.300 -0.659 0.000 1.241 263 P CA 0.636 63.231 63.100 -0.841 0.000 0.781 263 P CB 0.226 31.743 31.700 -0.305 0.000 1.088 264 I N 1.202 121.495 120.570 -0.462 0.000 2.260 264 I HA 0.167 4.337 4.170 -0.000 0.000 0.297 264 I C 0.572 176.527 176.117 -0.270 0.000 1.143 264 I CA -0.888 60.277 61.300 -0.225 0.000 1.271 264 I CB -1.476 36.464 38.000 -0.101 0.000 1.461 264 I HN -0.187 nan 8.210 nan 0.000 0.530 265 F N 7.455 127.380 119.950 -0.042 0.000 2.389 265 F HA 0.320 4.847 4.527 -0.000 0.000 0.337 265 F C -1.435 174.334 175.800 -0.052 0.000 1.112 265 F CA -1.746 56.222 58.000 -0.053 0.000 1.192 265 F CB 0.321 39.298 39.000 -0.038 0.000 1.185 265 F HN 0.312 nan 8.300 nan 0.000 0.552 266 P HA 0.060 nan 4.420 nan 0.000 0.272 266 P C -0.504 176.830 177.300 0.056 0.000 1.223 266 P CA -0.147 62.989 63.100 0.060 0.000 0.784 266 P CB 0.689 32.458 31.700 0.114 0.000 0.923 267 L N 2.071 123.299 121.223 0.009 0.000 2.461 267 L HA 0.069 4.409 4.340 -0.000 0.000 0.272 267 L C 1.320 178.142 176.870 -0.079 0.000 1.197 267 L CA 0.007 54.811 54.840 -0.059 0.000 0.836 267 L CB -0.152 41.853 42.059 -0.091 0.000 1.105 267 L HN 0.506 nan 8.230 nan 0.000 0.477 268 D N 0.285 120.605 120.400 -0.134 0.000 2.433 268 D HA 0.027 4.667 4.640 -0.000 0.000 0.255 268 D C 0.441 176.662 176.300 -0.131 0.000 1.226 268 D CA -0.525 53.408 54.000 -0.111 0.000 1.015 268 D CB 0.639 41.371 40.800 -0.113 0.000 1.091 268 D HN 0.356 nan 8.370 nan 0.000 0.527 269 D N -0.888 119.455 120.400 -0.096 0.000 2.144 269 D HA -0.157 4.483 4.640 -0.000 0.000 0.199 269 D C 1.555 177.783 176.300 -0.119 0.000 0.984 269 D CA 1.224 55.170 54.000 -0.090 0.000 0.834 269 D CB -0.086 40.678 40.800 -0.060 0.000 0.955 269 D HN 0.614 nan 8.370 nan 0.000 0.465 270 E N 1.296 121.414 120.200 -0.136 0.000 2.072 270 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 270 E C 1.783 178.245 176.600 -0.230 0.000 0.985 270 E CA 1.131 57.444 56.400 -0.145 0.000 0.801 270 E CB -0.054 29.573 29.700 -0.121 0.000 0.750 270 E HN 0.278 nan 8.360 nan 0.000 0.452 271 E N 0.285 120.253 120.200 -0.386 0.000 2.058 271 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 271 E C 2.062 178.396 176.600 -0.444 0.000 0.997 271 E CA 1.336 57.276 56.400 -0.767 0.000 0.801 271 E CB -0.173 28.962 29.700 -0.941 0.000 0.746 271 E HN 0.439 nan 8.360 nan 0.000 0.450 272 E N 1.161 121.202 120.200 -0.264 0.000 2.058 272 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 272 E C 2.142 178.654 176.600 -0.148 0.000 0.997 272 E CA 1.057 57.359 56.400 -0.164 0.000 0.801 272 E CB 0.055 29.681 29.700 -0.122 0.000 0.746 272 E HN 0.095 nan 8.360 nan 0.000 0.450 273 R N -0.015 120.406 120.500 -0.132 0.000 2.103 273 R HA -0.185 4.155 4.340 -0.000 0.000 0.242 273 R C 2.642 178.894 176.300 -0.081 0.000 1.142 273 R CA 2.113 58.150 56.100 -0.105 0.000 0.960 273 R CB -0.213 30.039 30.300 -0.080 0.000 0.858 273 R HN 0.382 nan 8.270 nan 0.000 0.439 274 Q N 0.056 119.829 119.800 -0.043 0.000 2.119 274 Q HA -0.147 4.193 4.340 -0.000 0.000 0.201 274 Q C 2.110 178.159 176.000 0.082 0.000 0.972 274 Q CA 0.945 56.781 55.803 0.056 0.000 0.847 274 Q CB -0.081 28.769 28.738 0.187 0.000 0.903 274 Q HN 0.187 nan 8.270 nan 0.000 0.433 275 L N 0.708 121.984 121.223 0.089 0.000 2.027 275 L HA -0.125 4.215 4.340 -0.000 0.000 0.206 275 L C 1.956 178.738 176.870 -0.146 0.000 1.074 275 L CA 1.517 56.384 54.840 0.045 0.000 0.745 275 L CB -0.379 41.716 42.059 0.060 0.000 0.898 275 L HN 0.165 nan 8.230 nan 0.000 0.433 276 I N -0.356 120.054 120.570 -0.267 0.000 2.194 276 I HA -0.359 3.811 4.170 -0.000 0.000 0.246 276 I C 2.533 178.468 176.117 -0.302 0.000 1.093 276 I CA 1.544 62.544 61.300 -0.499 0.000 1.355 276 I CB -0.357 37.316 38.000 -0.545 0.000 1.046 276 I HN 0.295 nan 8.210 nan 0.000 0.413 277 K N 0.484 120.793 120.400 -0.152 0.000 2.147 277 K HA -0.163 4.157 4.320 -0.000 0.000 0.205 277 K C 2.009 178.578 176.600 -0.051 0.000 1.049 277 K CA 0.969 57.209 56.287 -0.078 0.000 0.936 277 K CB 0.140 32.616 32.500 -0.039 0.000 0.722 277 K HN 0.107 nan 8.250 nan 0.000 0.446 278 K N 0.134 120.502 120.400 -0.052 0.000 2.228 278 K HA -0.054 4.266 4.320 -0.000 0.000 0.202 278 K C 1.791 178.386 176.600 -0.008 0.000 1.051 278 K CA 1.046 57.318 56.287 -0.025 0.000 0.960 278 K CB 0.359 32.845 32.500 -0.023 0.000 0.743 278 K HN 0.195 nan 8.250 nan 0.000 0.458 279 V N -1.452 118.437 119.914 -0.041 0.000 3.605 279 V HA 0.083 4.203 4.120 -0.000 0.000 0.284 279 V C 1.788 177.951 176.094 0.115 0.000 1.386 279 V CA 0.301 62.634 62.300 0.055 0.000 1.053 279 V CB 0.042 31.927 31.823 0.103 0.000 0.857 279 V HN 0.206 nan 8.190 nan 0.000 0.436 280 E N 2.160 122.378 120.200 0.030 0.000 2.106 280 E HA -0.062 4.288 4.350 -0.000 0.000 0.192 280 E C 2.109 178.794 176.600 0.141 0.000 0.984 280 E CA 1.593 58.068 56.400 0.125 0.000 0.806 280 E CB -0.736 29.006 29.700 0.070 0.000 0.750 280 E HN 0.521 nan 8.360 nan 0.000 0.458 281 G N 1.785 110.644 108.800 0.099 0.000 2.422 281 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.218 281 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.218 281 G C 1.633 176.604 174.900 0.120 0.000 1.146 281 G CA 0.949 46.104 45.100 0.092 0.000 0.769 281 G HN 0.235 nan 8.290 nan 0.000 0.547 282 I N -0.052 120.610 120.570 0.154 0.000 2.252 282 I HA -0.116 4.054 4.170 -0.000 0.000 0.245 282 I C 2.817 179.067 176.117 0.222 0.000 1.102 282 I CA 0.894 62.301 61.300 0.178 0.000 1.385 282 I CB -0.252 37.870 38.000 0.204 0.000 1.064 282 I HN 0.083 nan 8.210 nan 0.000 0.414 283 R N 1.464 122.162 120.500 0.331 0.000 2.091 283 R HA -0.214 4.126 4.340 -0.000 0.000 0.238 283 R C 2.328 178.744 176.300 0.193 0.000 1.136 283 R CA 1.830 58.152 56.100 0.371 0.000 0.959 283 R CB -0.280 30.267 30.300 0.411 0.000 0.856 283 R HN 0.378 nan 8.270 nan 0.000 0.437 284 A N 1.431 124.340 122.820 0.149 0.000 1.902 284 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 284 A C 2.030 179.662 177.584 0.079 0.000 1.181 284 A CA 1.517 53.612 52.037 0.096 0.000 0.623 284 A CB -0.299 18.749 19.000 0.080 0.000 0.818 284 A HN 0.333 nan 8.150 nan 0.000 0.443 285 K N -0.359 120.092 120.400 0.085 0.000 2.057 285 K HA -0.024 4.296 4.320 -0.000 0.000 0.206 285 K C 1.863 178.499 176.600 0.059 0.000 1.050 285 K CA 1.272 57.599 56.287 0.067 0.000 0.935 285 K CB -0.418 32.123 32.500 0.069 0.000 0.715 285 K HN 0.476 nan 8.250 nan 0.000 0.439 286 L N 0.864 122.130 121.223 0.072 0.000 2.083 286 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 286 L C 2.405 179.299 176.870 0.040 0.000 1.083 286 L CA 0.710 55.579 54.840 0.049 0.000 0.752 286 L CB -0.461 41.628 42.059 0.051 0.000 0.899 286 L HN -0.039 nan 8.230 nan 0.000 0.433 287 V N -0.264 119.682 119.914 0.053 0.000 2.295 287 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 287 V C 2.482 178.592 176.094 0.028 0.000 1.049 287 V CA 1.858 64.181 62.300 0.038 0.000 1.024 287 V CB -0.426 31.422 31.823 0.042 0.000 0.648 287 V HN 0.480 nan 8.190 nan 0.000 0.447 288 E N -0.182 120.036 120.200 0.031 0.000 2.204 288 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 288 E C 1.953 178.564 176.600 0.018 0.000 0.989 288 E CA 0.845 57.259 56.400 0.024 0.000 0.824 288 E CB -0.005 29.712 29.700 0.028 0.000 0.756 288 E HN 0.554 nan 8.360 nan 0.000 0.477 289 L N 0.065 121.298 121.223 0.018 0.000 2.599 289 L HA 0.032 4.372 4.340 -0.000 0.000 0.230 289 L C 0.518 177.390 176.870 0.003 0.000 1.141 289 L CA 0.335 55.181 54.840 0.009 0.000 0.877 289 L CB 0.002 42.065 42.059 0.007 0.000 1.009 289 L HN 0.014 nan 8.230 nan 0.000 0.447 290 K N -1.470 118.933 120.400 0.006 0.000 3.209 290 K HA -0.238 4.082 4.320 -0.000 0.000 0.289 290 K C 0.866 177.464 176.600 -0.004 0.000 1.191 290 K CA 0.687 56.975 56.287 0.002 0.000 0.851 290 K CB -1.918 30.582 32.500 -0.001 0.000 1.242 290 K HN 0.296 nan 8.250 nan 0.000 0.480 291 I N 0.121 120.688 120.570 -0.006 0.000 2.480 291 I HA -0.072 4.098 4.170 -0.000 0.000 0.251 291 I C 0.939 177.047 176.117 -0.014 0.000 1.124 291 I CA 0.832 62.122 61.300 -0.018 0.000 1.444 291 I CB 0.137 38.120 38.000 -0.028 0.000 1.098 291 I HN 0.098 nan 8.210 nan 0.000 0.428 292 L N 0.605 121.829 121.223 0.002 0.000 2.330 292 L HA 0.412 4.752 4.340 -0.000 0.000 0.271 292 L C -0.258 176.622 176.870 0.016 0.000 1.013 292 L CA -0.893 53.955 54.840 0.014 0.000 0.816 292 L CB 1.499 43.582 42.059 0.039 0.000 1.287 292 L HN -0.084 nan 8.230 nan 0.000 0.435 293 K N 1.484 121.893 120.400 0.015 0.000 2.098 293 K HA 0.331 4.651 4.320 -0.000 0.000 0.261 293 K C -0.267 176.338 176.600 0.009 0.000 0.987 293 K CA -0.804 55.490 56.287 0.011 0.000 0.916 293 K CB 1.332 33.837 32.500 0.009 0.000 1.039 293 K HN 0.476 nan 8.250 nan 0.000 0.455 294 E N 0.000 120.203 120.200 0.004 0.000 2.725 294 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 294 E CA 0.000 56.397 56.400 -0.005 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