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 2yw2_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKVLVVGNGG REHAIAWKVA QSPLVKELYV AKGNAGIWEI AKRVDISPTD DATA SEQUENCE VEKLAEFAKN EGVDFTIVGP EAPLVEGIVD EFEKRGLKIF GPNKEAAKLE DATA SEQUENCE GSKAFAKTFM KKYGIPTARY EVFTDFEKAK EYVEKVGAPI VVKADGLAAG DATA SEQUENCE KGAVVCETVE KAIETLDRFL NKKIFGKSSE RVVIEEFLEG EEASYIVMIN DATA SEQUENCE GDRYVPLPTS QDHKRLLDED KGPNTGGMGA YSPTPVINEE VEKRIREEIV DATA SEQUENCE ERVIKGLKEE GIYYRGFLYA GLMITKEGPK VLEFNVRLGD PEAQPILMRV DATA SEQUENCE KNDFLETLLN FYEGKDVHIK EDERYALDVV LASRGYPEKP ETGKIIHGLD DATA SEQUENCE YLKSMEDVVV FHAGTKKEGN FTVTSGGRVL NVCAYGKTLK EAKERAYEAI DATA SEQUENCE RYVCFEGMHY RKDIGDKAFK YLS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.356 176.300 0.094 0.000 1.140 1 M CA 0.000 55.330 55.300 0.050 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 K N 1.453 121.930 120.400 0.128 0.000 2.213 2 K HA 0.765 5.086 4.320 0.003 0.000 0.270 2 K C -1.398 175.343 176.600 0.235 0.000 1.002 2 K CA -0.831 55.590 56.287 0.223 0.000 0.868 2 K CB 2.411 35.050 32.500 0.231 0.000 1.093 2 K HN 0.484 nan 8.250 nan 0.000 0.454 3 V N 4.149 124.240 119.914 0.295 0.000 2.604 3 V HA 0.383 4.504 4.120 0.003 0.000 0.305 3 V C -0.965 175.327 176.094 0.331 0.000 1.043 3 V CA -1.046 61.418 62.300 0.273 0.000 0.888 3 V CB 1.721 33.681 31.823 0.228 0.000 0.995 3 V HN 0.558 nan 8.190 nan 0.000 0.429 4 L N 5.792 127.163 121.223 0.248 0.000 2.341 4 L HA 0.786 5.128 4.340 0.003 0.000 0.278 4 L C -0.737 176.222 176.870 0.148 0.000 1.005 4 L CA -0.064 54.930 54.840 0.256 0.000 0.818 4 L CB 1.932 44.144 42.059 0.254 0.000 1.259 4 L HN 0.430 nan 8.230 nan 0.000 0.418 5 V N 5.661 125.669 119.914 0.158 0.000 2.417 5 V HA 0.509 4.631 4.120 0.003 0.000 0.291 5 V C -0.382 175.764 176.094 0.087 0.000 1.024 5 V CA -0.684 61.680 62.300 0.106 0.000 0.861 5 V CB 1.817 33.714 31.823 0.123 0.000 0.985 5 V HN 0.553 nan 8.190 nan 0.000 0.436 6 V N 4.337 124.278 119.914 0.045 0.000 2.370 6 V HA 0.971 5.093 4.120 0.003 0.000 0.279 6 V C 0.570 176.682 176.094 0.029 0.000 1.029 6 V CA 0.521 62.840 62.300 0.032 0.000 0.870 6 V CB 0.836 32.654 31.823 -0.009 0.000 0.984 6 V HN 1.244 nan 8.190 nan 0.000 0.451 7 G N 4.199 113.018 108.800 0.032 0.000 2.347 7 G HA2 0.066 4.027 3.960 0.003 0.000 0.321 7 G HA3 0.066 4.027 3.960 0.003 0.000 0.321 7 G C -0.642 174.267 174.900 0.015 0.000 1.412 7 G CA -0.577 44.535 45.100 0.021 0.000 0.990 7 G HN 0.466 nan 8.290 nan 0.000 0.637 8 N N -0.492 118.206 118.700 -0.003 0.000 2.160 8 N HA 0.280 5.022 4.740 0.003 0.000 0.226 8 N C 0.893 176.367 175.510 -0.060 0.000 1.256 8 N CA 0.603 53.634 53.050 -0.031 0.000 0.890 8 N CB 1.671 40.150 38.487 -0.014 0.000 1.116 8 N HN 0.912 nan 8.380 nan 0.000 0.517 9 G N -0.590 108.188 108.800 -0.037 0.000 2.990 9 G HA2 0.490 4.451 3.960 0.003 0.000 0.208 9 G HA3 0.490 4.451 3.960 0.003 0.000 0.208 9 G C 0.929 175.825 174.900 -0.008 0.000 1.334 9 G CA -0.073 45.007 45.100 -0.033 0.000 1.024 9 G HN -0.002 nan 8.290 nan 0.000 0.574 10 G N -0.693 108.103 108.800 -0.007 0.000 2.418 10 G HA2 -0.191 3.770 3.960 0.003 0.000 0.217 10 G HA3 -0.191 3.770 3.960 0.003 0.000 0.217 10 G C 1.718 176.548 174.900 -0.116 0.000 1.158 10 G CA 1.249 46.351 45.100 0.003 0.000 0.771 10 G HN 0.603 nan 8.290 nan 0.000 0.545 11 R N 0.543 120.967 120.500 -0.127 0.000 2.091 11 R HA -0.121 4.221 4.340 0.003 0.000 0.238 11 R C 2.330 178.549 176.300 -0.135 0.000 1.136 11 R CA 1.941 57.934 56.100 -0.179 0.000 0.959 11 R CB -0.265 29.959 30.300 -0.125 0.000 0.856 11 R HN 0.295 nan 8.270 nan 0.000 0.437 12 E N -0.735 119.435 120.200 -0.049 0.000 2.150 12 E HA -0.164 4.188 4.350 0.003 0.000 0.193 12 E C 1.735 178.375 176.600 0.067 0.000 0.985 12 E CA 1.422 57.828 56.400 0.009 0.000 0.814 12 E CB -0.308 29.401 29.700 0.014 0.000 0.752 12 E HN 0.590 nan 8.360 nan 0.000 0.466 13 H N -0.526 118.505 119.070 -0.065 0.000 2.357 13 H HA -0.028 4.529 4.556 0.003 0.000 0.301 13 H C 1.950 177.270 175.328 -0.013 0.000 1.082 13 H CA 0.928 56.989 56.048 0.021 0.000 1.342 13 H CB 0.170 30.001 29.762 0.114 0.000 1.389 13 H HN 0.238 nan 8.280 nan 0.000 0.511 14 A N 0.889 123.491 122.820 -0.363 0.000 1.902 14 A HA -0.148 4.173 4.320 0.003 0.000 0.217 14 A C 2.424 180.002 177.584 -0.011 0.000 1.181 14 A CA 1.478 53.111 52.037 -0.674 0.000 0.623 14 A CB -0.715 17.659 19.000 -1.044 0.000 0.818 14 A HN 0.472 nan 8.150 nan 0.000 0.443 15 I N -0.362 120.209 120.570 0.001 0.000 2.142 15 I HA -0.299 3.873 4.170 0.003 0.000 0.240 15 I C 2.997 179.247 176.117 0.221 0.000 1.078 15 I CA 1.178 62.559 61.300 0.135 0.000 1.343 15 I CB -0.289 37.795 38.000 0.141 0.000 1.046 15 I HN 0.367 nan 8.210 nan 0.000 0.405 16 A N -0.079 122.876 122.820 0.226 0.000 1.902 16 A HA -0.281 4.041 4.320 0.003 0.000 0.217 16 A C 2.094 179.855 177.584 0.294 0.000 1.181 16 A CA 1.608 53.788 52.037 0.238 0.000 0.623 16 A CB -1.289 17.840 19.000 0.216 0.000 0.818 16 A HN 0.680 nan 8.150 nan 0.000 0.443 17 W N 0.936 122.352 121.300 0.193 0.000 2.335 17 W HA -0.236 4.425 4.660 0.003 0.000 0.311 17 W C 2.008 178.612 176.519 0.142 0.000 1.213 17 W CA 2.462 59.928 57.345 0.202 0.000 1.274 17 W CB -0.108 29.531 29.460 0.299 0.000 1.148 17 W HN 0.204 nan 8.180 nan 0.000 0.498 18 K N 0.122 120.589 120.400 0.113 0.000 2.001 18 K HA -0.109 4.212 4.320 0.003 0.000 0.208 18 K C 1.964 178.546 176.600 -0.030 0.000 1.048 18 K CA 2.066 58.269 56.287 -0.141 0.000 0.932 18 K CB -0.983 31.537 32.500 0.033 0.000 0.715 18 K HN 0.116 nan 8.250 nan 0.000 0.437 19 V N 1.046 121.030 119.914 0.117 0.000 2.332 19 V HA -0.270 3.851 4.120 0.003 0.000 0.248 19 V C 2.206 178.325 176.094 0.042 0.000 1.055 19 V CA 2.053 64.421 62.300 0.113 0.000 1.038 19 V CB -0.883 31.035 31.823 0.159 0.000 0.651 19 V HN 0.445 nan 8.190 nan 0.000 0.450 20 A N -1.032 121.806 122.820 0.029 0.000 2.131 20 A HA -0.262 4.059 4.320 0.003 0.000 0.220 20 A C 2.091 179.644 177.584 -0.051 0.000 1.158 20 A CA 1.600 53.640 52.037 0.005 0.000 0.665 20 A CB -0.442 18.578 19.000 0.035 0.000 0.795 20 A HN 0.674 nan 8.150 nan 0.000 0.460 21 Q N -0.388 119.342 119.800 -0.117 0.000 2.451 21 Q HA 0.061 4.402 4.340 0.003 0.000 0.206 21 Q C 0.687 176.641 176.000 -0.077 0.000 0.947 21 Q CA 0.326 56.045 55.803 -0.140 0.000 0.937 21 Q CB 0.081 28.666 28.738 -0.256 0.000 1.025 21 Q HN 0.506 nan 8.270 nan 0.000 0.511 22 S N 1.414 117.088 115.700 -0.043 0.000 2.523 22 S HA 0.148 4.619 4.470 0.003 0.000 0.275 22 S C -1.637 172.951 174.600 -0.020 0.000 1.281 22 S CA -1.683 56.502 58.200 -0.026 0.000 1.050 22 S CB 0.846 64.040 63.200 -0.011 0.000 0.937 22 S HN 0.044 nan 8.310 nan 0.000 0.492 23 P HA -0.001 nan 4.420 nan 0.000 0.237 23 P C 1.257 178.549 177.300 -0.013 0.000 1.178 23 P CA 0.530 63.620 63.100 -0.017 0.000 0.766 23 P CB 0.092 31.782 31.700 -0.018 0.000 0.876 24 L N -0.658 120.556 121.223 -0.016 0.000 2.109 24 L HA -0.005 4.337 4.340 0.003 0.000 0.207 24 L C 1.553 178.422 176.870 -0.001 0.000 1.086 24 L CA 0.572 55.402 54.840 -0.017 0.000 0.760 24 L CB -0.540 41.498 42.059 -0.035 0.000 0.910 24 L HN -0.125 nan 8.230 nan 0.000 0.437 25 V N 0.812 120.731 119.914 0.010 0.000 2.530 25 V HA 0.024 4.145 4.120 0.003 0.000 0.282 25 V C 0.750 176.858 176.094 0.022 0.000 1.048 25 V CA 0.173 62.492 62.300 0.030 0.000 0.997 25 V CB 1.262 33.113 31.823 0.046 0.000 0.987 25 V HN 0.315 nan 8.190 nan 0.000 0.477 26 K N 4.233 124.652 120.400 0.032 0.000 2.391 26 K HA 0.381 4.703 4.320 0.003 0.000 0.197 26 K C -0.266 176.341 176.600 0.012 0.000 1.087 26 K CA 0.111 56.410 56.287 0.020 0.000 1.012 26 K CB 0.814 33.328 32.500 0.024 0.000 0.925 26 K HN 0.720 nan 8.250 nan 0.000 0.547 27 E N 1.270 121.486 120.200 0.027 0.000 2.311 27 E HA 0.250 4.602 4.350 0.003 0.000 0.281 27 E C -1.967 174.609 176.600 -0.040 0.000 0.905 27 E CA -0.638 55.736 56.400 -0.044 0.000 0.778 27 E CB 2.249 31.969 29.700 0.034 0.000 1.240 27 E HN -0.139 nan 8.360 nan 0.000 0.410 28 L N 3.503 124.623 121.223 -0.172 0.000 2.333 28 L HA 0.517 4.859 4.340 0.003 0.000 0.280 28 L C -1.858 174.897 176.870 -0.191 0.000 1.004 28 L CA -0.427 54.385 54.840 -0.047 0.000 0.820 28 L CB 0.639 42.711 42.059 0.021 0.000 1.247 28 L HN 0.459 nan 8.230 nan 0.000 0.416 29 Y N 3.557 123.939 120.300 0.137 0.000 2.468 29 Y HA 0.742 5.294 4.550 0.003 0.000 0.342 29 Y C -0.461 175.519 175.900 0.133 0.000 1.021 29 Y CA -0.863 57.328 58.100 0.151 0.000 1.079 29 Y CB 2.277 40.874 38.460 0.228 0.000 1.226 29 Y HN 0.378 nan 8.280 nan 0.000 0.460 30 V N 2.099 122.174 119.914 0.268 0.000 2.623 30 V HA 0.842 4.963 4.120 0.003 0.000 0.304 30 V C -1.293 174.895 176.094 0.156 0.000 1.054 30 V CA -0.620 61.797 62.300 0.195 0.000 0.882 30 V CB 1.451 33.380 31.823 0.176 0.000 1.002 30 V HN 0.862 nan 8.190 nan 0.000 0.424 31 A N 5.845 128.722 122.820 0.094 0.000 2.316 31 A HA 0.590 4.911 4.320 0.003 0.000 0.324 31 A C 0.484 178.102 177.584 0.058 0.000 1.375 31 A CA -0.476 51.577 52.037 0.027 0.000 0.882 31 A CB 0.693 19.669 19.000 -0.039 0.000 1.152 31 A HN 0.922 nan 8.150 nan 0.000 0.512 32 K N 1.714 122.169 120.400 0.091 0.000 2.168 32 K HA 0.357 4.679 4.320 0.003 0.000 0.201 32 K C 1.242 178.046 176.600 0.341 0.000 1.049 32 K CA 0.801 57.191 56.287 0.171 0.000 0.974 32 K CB 0.118 32.719 32.500 0.167 0.000 0.792 32 K HN 1.206 nan 8.250 nan 0.000 0.463 33 G N 1.795 110.699 108.800 0.173 0.000 2.484 33 G HA2 -0.263 3.699 3.960 0.003 0.000 0.225 33 G HA3 -0.263 3.699 3.960 0.003 0.000 0.225 33 G C -0.958 173.765 174.900 -0.296 0.000 1.250 33 G CA -0.097 45.000 45.100 -0.004 0.000 0.926 33 G HN 0.494 nan 8.290 nan 0.000 0.581 34 N N -2.134 115.974 118.700 -0.987 0.000 3.106 34 N HA 0.765 5.507 4.740 0.003 0.000 0.253 34 N C 1.102 175.344 175.510 -2.113 0.000 1.506 34 N CA 0.777 52.995 53.050 -1.387 0.000 0.876 34 N CB 0.735 38.864 38.487 -0.596 0.000 1.452 34 N HN 1.776 nan 8.380 nan 0.000 0.542 35 A N -0.296 121.696 122.820 -1.380 0.000 1.917 35 A HA -0.023 4.298 4.320 0.003 0.000 0.219 35 A C 1.906 179.124 177.584 -0.610 0.000 1.182 35 A CA 2.410 54.043 52.037 -0.673 0.000 0.633 35 A CB -1.776 17.127 19.000 -0.163 0.000 0.819 35 A HN 0.833 nan 8.150 nan 0.000 0.448 36 G N -0.203 108.030 108.800 -0.946 0.000 2.402 36 G HA2 -0.116 3.846 3.960 0.003 0.000 0.216 36 G HA3 -0.116 3.846 3.960 0.003 0.000 0.216 36 G C 1.473 175.820 174.900 -0.923 0.000 1.162 36 G CA 1.063 45.414 45.100 -1.248 0.000 0.777 36 G HN 0.520 nan 8.290 nan 0.000 0.539 37 I N -0.500 119.480 120.570 -0.982 0.000 2.546 37 I HA -0.065 4.107 4.170 0.003 0.000 0.255 37 I C 2.140 178.144 176.117 -0.188 0.000 1.163 37 I CA 0.237 61.167 61.300 -0.616 0.000 1.457 37 I CB -0.184 37.546 38.000 -0.449 0.000 1.092 37 I HN 0.158 nan 8.210 nan 0.000 0.434 38 W N 1.913 123.095 121.300 -0.196 0.000 2.611 38 W HA -0.065 4.597 4.660 0.003 0.000 0.251 38 W C 2.120 178.581 176.519 -0.097 0.000 1.265 38 W CA 0.482 57.757 57.345 -0.117 0.000 1.295 38 W CB -0.970 28.432 29.460 -0.097 0.000 1.129 38 W HN 0.330 nan 8.180 nan 0.000 0.630 39 E N 0.218 120.457 120.200 0.065 0.000 2.285 39 E HA -0.077 4.275 4.350 0.003 0.000 0.194 39 E C 1.708 178.340 176.600 0.054 0.000 0.997 39 E CA 1.138 57.564 56.400 0.044 0.000 0.845 39 E CB -0.153 29.549 29.700 0.003 0.000 0.782 39 E HN 0.411 nan 8.360 nan 0.000 0.491 40 I N -3.996 116.611 120.570 0.062 0.000 4.338 40 I HA 0.460 4.632 4.170 0.003 0.000 0.329 40 I C 0.345 176.496 176.117 0.057 0.000 1.378 40 I CA -0.576 60.767 61.300 0.072 0.000 1.170 40 I CB 0.994 39.069 38.000 0.125 0.000 1.206 40 I HN -0.180 nan 8.210 nan 0.000 0.432 41 A N 1.169 124.029 122.820 0.067 0.000 2.539 41 A HA 0.625 4.947 4.320 0.003 0.000 0.296 41 A C -0.942 176.673 177.584 0.051 0.000 1.073 41 A CA -0.724 51.342 52.037 0.049 0.000 0.700 41 A CB 1.390 20.447 19.000 0.096 0.000 1.296 41 A HN 0.160 nan 8.150 nan 0.000 0.405 42 K N 1.398 121.762 120.400 -0.061 0.000 2.339 42 K HA 0.189 4.510 4.320 0.003 0.000 0.286 42 K C 0.223 176.856 176.600 0.054 0.000 1.050 42 K CA -0.215 56.036 56.287 -0.061 0.000 0.956 42 K CB 0.829 33.200 32.500 -0.217 0.000 0.990 42 K HN 0.647 nan 8.250 nan 0.000 0.475 43 R N 2.779 123.251 120.500 -0.047 0.000 2.401 43 R HA 0.083 4.425 4.340 0.003 0.000 0.299 43 R C -0.940 175.319 176.300 -0.068 0.000 1.064 43 R CA -0.185 55.842 56.100 -0.123 0.000 1.000 43 R CB 0.476 30.385 30.300 -0.651 0.000 0.973 43 R HN 0.287 nan 8.270 nan 0.000 0.438 44 V N 4.954 124.842 119.914 -0.044 0.000 2.350 44 V HA 0.051 4.172 4.120 0.003 0.000 0.285 44 V C -0.276 175.710 176.094 -0.181 0.000 1.014 44 V CA -0.589 61.590 62.300 -0.201 0.000 0.831 44 V CB 1.360 32.925 31.823 -0.430 0.000 1.000 44 V HN 0.781 nan 8.190 nan 0.000 0.433 45 D N 5.214 125.512 120.400 -0.170 0.000 2.767 45 D HA 0.269 4.911 4.640 0.003 0.000 0.231 45 D C -0.284 175.952 176.300 -0.106 0.000 1.105 45 D CA 0.458 54.392 54.000 -0.111 0.000 1.024 45 D CB -0.313 40.429 40.800 -0.097 0.000 1.123 45 D HN 0.484 nan 8.370 nan 0.000 0.470 46 I N 0.594 121.095 120.570 -0.115 0.000 2.499 46 I HA 0.127 4.299 4.170 0.003 0.000 0.288 46 I C 0.152 176.247 176.117 -0.036 0.000 1.048 46 I CA -1.019 60.228 61.300 -0.087 0.000 1.062 46 I CB 1.969 39.884 38.000 -0.142 0.000 1.238 46 I HN -0.045 nan 8.210 nan 0.000 0.426 47 S N 6.405 122.099 115.700 -0.010 0.000 2.558 47 S HA 0.153 4.624 4.470 0.003 0.000 0.288 47 S C -1.583 173.025 174.600 0.013 0.000 1.318 47 S CA -0.654 57.551 58.200 0.008 0.000 1.056 47 S CB 0.847 64.054 63.200 0.011 0.000 0.853 47 S HN 0.382 nan 8.310 nan 0.000 0.505 48 P HA -0.064 nan 4.420 nan 0.000 0.219 48 P C 1.177 178.489 177.300 0.021 0.000 1.146 48 P CA 1.289 64.402 63.100 0.020 0.000 0.808 48 P CB -0.116 31.594 31.700 0.016 0.000 0.779 49 T N -5.636 108.927 114.554 0.017 0.000 3.129 49 T HA 0.055 4.406 4.350 0.003 0.000 0.251 49 T C 0.495 175.207 174.700 0.021 0.000 1.117 49 T CA 0.153 62.261 62.100 0.014 0.000 1.034 49 T CB -0.512 68.360 68.868 0.007 0.000 0.968 49 T HN -0.078 nan 8.240 nan 0.000 0.526 50 D N 2.823 123.238 120.400 0.026 0.000 2.631 50 D HA 0.224 4.866 4.640 0.003 0.000 0.227 50 D C 1.872 178.202 176.300 0.050 0.000 1.146 50 D CA -0.246 53.771 54.000 0.028 0.000 1.009 50 D CB 0.912 41.723 40.800 0.018 0.000 1.057 50 D HN 0.295 nan 8.370 nan 0.000 0.509 51 V N -0.216 119.733 119.914 0.058 0.000 2.282 51 V HA -0.292 3.830 4.120 0.003 0.000 0.249 51 V C 1.588 177.752 176.094 0.115 0.000 1.057 51 V CA 1.450 63.812 62.300 0.103 0.000 1.032 51 V CB -0.524 31.347 31.823 0.080 0.000 0.645 51 V HN 0.278 nan 8.190 nan 0.000 0.447 52 E N 0.496 120.731 120.200 0.057 0.000 2.285 52 E HA -0.123 4.229 4.350 0.003 0.000 0.194 52 E C 2.157 178.758 176.600 0.003 0.000 0.997 52 E CA 0.875 57.288 56.400 0.022 0.000 0.845 52 E CB -0.175 29.529 29.700 0.006 0.000 0.782 52 E HN 0.695 nan 8.360 nan 0.000 0.491 53 K N 1.323 121.738 120.400 0.025 0.000 2.148 53 K HA -0.069 4.252 4.320 0.003 0.000 0.204 53 K C 2.068 178.701 176.600 0.055 0.000 1.050 53 K CA 0.580 56.883 56.287 0.027 0.000 0.942 53 K CB 0.084 32.598 32.500 0.023 0.000 0.724 53 K HN 0.086 nan 8.250 nan 0.000 0.446 54 L N 0.231 121.505 121.223 0.085 0.000 2.056 54 L HA -0.122 4.220 4.340 0.003 0.000 0.207 54 L C 2.550 179.444 176.870 0.040 0.000 1.078 54 L CA 1.123 56.062 54.840 0.165 0.000 0.749 54 L CB -0.463 41.762 42.059 0.277 0.000 0.901 54 L HN 0.251 nan 8.230 nan 0.000 0.433 55 A N -0.057 122.640 122.820 -0.206 0.000 1.902 55 A HA -0.218 4.104 4.320 0.003 0.000 0.217 55 A C 2.146 179.449 177.584 -0.468 0.000 1.181 55 A CA 1.633 53.167 52.037 -0.838 0.000 0.623 55 A CB -0.405 18.263 19.000 -0.553 0.000 0.818 55 A HN 0.445 nan 8.150 nan 0.000 0.443 56 E N -1.477 118.601 120.200 -0.204 0.000 2.106 56 E HA -0.143 4.208 4.350 0.003 0.000 0.192 56 E C 1.734 178.270 176.600 -0.106 0.000 0.984 56 E CA 1.162 57.481 56.400 -0.134 0.000 0.806 56 E CB -0.247 29.416 29.700 -0.062 0.000 0.750 56 E HN 0.731 nan 8.360 nan 0.000 0.458 57 F N 1.686 121.539 119.950 -0.161 0.000 2.113 57 F HA -0.142 4.386 4.527 0.003 0.000 0.297 57 F C 2.230 177.925 175.800 -0.175 0.000 1.103 57 F CA 1.484 59.404 58.000 -0.134 0.000 1.248 57 F CB -0.371 38.574 39.000 -0.091 0.000 0.999 57 F HN -0.066 nan 8.300 nan 0.000 0.475 58 A N 0.148 122.836 122.820 -0.220 0.000 1.908 58 A HA -0.235 4.087 4.320 0.003 0.000 0.218 58 A C 2.150 179.523 177.584 -0.352 0.000 1.181 58 A CA 2.035 53.892 52.037 -0.300 0.000 0.627 58 A CB -0.823 18.104 19.000 -0.121 0.000 0.818 58 A HN 0.426 nan 8.150 nan 0.000 0.445 59 K N 0.385 120.590 120.400 -0.325 0.000 2.025 59 K HA -0.099 4.223 4.320 0.003 0.000 0.207 59 K C 1.722 178.179 176.600 -0.239 0.000 1.049 59 K CA 1.837 57.977 56.287 -0.245 0.000 0.933 59 K CB -0.284 32.088 32.500 -0.214 0.000 0.714 59 K HN 0.459 nan 8.250 nan 0.000 0.438 60 N N 0.545 119.083 118.700 -0.270 0.000 2.244 60 N HA -0.148 4.594 4.740 0.003 0.000 0.183 60 N C 1.428 176.754 175.510 -0.306 0.000 1.016 60 N CA 1.146 54.050 53.050 -0.244 0.000 0.866 60 N CB -0.118 38.246 38.487 -0.206 0.000 0.980 60 N HN 0.298 nan 8.380 nan 0.000 0.430 61 E N 0.184 120.080 120.200 -0.507 0.000 2.435 61 E HA 0.074 4.426 4.350 0.003 0.000 0.195 61 E C 0.585 176.981 176.600 -0.341 0.000 1.029 61 E CA 0.440 56.518 56.400 -0.537 0.000 0.865 61 E CB -0.318 28.740 29.700 -1.070 0.000 0.833 61 E HN 0.337 nan 8.360 nan 0.000 0.510 62 G N 0.249 108.883 108.800 -0.276 0.000 2.171 62 G HA2 -0.237 3.725 3.960 0.003 0.000 0.238 62 G HA3 -0.237 3.725 3.960 0.003 0.000 0.238 62 G C 0.009 174.837 174.900 -0.121 0.000 1.039 62 G CA 0.241 45.247 45.100 -0.157 0.000 0.759 62 G HN 0.203 nan 8.290 nan 0.000 0.501 63 V N 0.930 120.745 119.914 -0.166 0.000 2.529 63 V HA 0.100 4.221 4.120 0.003 0.000 0.292 63 V C 1.420 177.533 176.094 0.031 0.000 1.028 63 V CA 0.713 62.978 62.300 -0.060 0.000 1.074 63 V CB 1.071 32.866 31.823 -0.046 0.000 0.958 63 V HN 0.410 nan 8.190 nan 0.000 0.481 64 D N 3.118 123.568 120.400 0.082 0.000 2.249 64 D HA 0.048 4.689 4.640 0.003 0.000 0.205 64 D C 0.025 176.449 176.300 0.206 0.000 0.962 64 D CA 1.342 55.406 54.000 0.106 0.000 0.860 64 D CB 0.484 41.332 40.800 0.081 0.000 0.955 64 D HN 0.415 nan 8.370 nan 0.000 0.505 65 F N 0.304 120.252 119.950 -0.004 0.000 2.615 65 F HA 0.257 4.785 4.527 0.003 0.000 0.312 65 F C -1.224 174.584 175.800 0.013 0.000 1.119 65 F CA -0.598 57.373 58.000 -0.049 0.000 0.979 65 F CB 2.041 40.982 39.000 -0.099 0.000 1.266 65 F HN -0.449 nan 8.300 nan 0.000 0.444 66 T N 6.643 120.887 114.554 -0.516 0.000 2.848 66 T HA 0.669 5.020 4.350 0.003 0.000 0.285 66 T C -0.696 173.651 174.700 -0.589 0.000 0.995 66 T CA -0.411 61.459 62.100 -0.383 0.000 0.970 66 T CB 1.377 70.080 68.868 -0.274 0.000 0.976 66 T HN 0.387 nan 8.240 nan 0.000 0.441 67 I N 2.830 123.224 120.570 -0.292 0.000 2.389 67 I HA 0.416 4.588 4.170 0.003 0.000 0.288 67 I C -0.396 175.702 176.117 -0.032 0.000 0.999 67 I CA -1.064 60.158 61.300 -0.130 0.000 1.129 67 I CB 1.771 39.791 38.000 0.032 0.000 1.288 67 I HN 0.259 nan 8.210 nan 0.000 0.444 68 V N 5.758 125.665 119.914 -0.011 0.000 2.432 68 V HA 0.335 4.457 4.120 0.003 0.000 0.275 68 V C 1.042 177.194 176.094 0.095 0.000 1.043 68 V CA -0.044 62.252 62.300 -0.008 0.000 0.925 68 V CB 1.197 32.968 31.823 -0.087 0.000 0.985 68 V HN 1.009 nan 8.190 nan 0.000 0.466 69 G N 5.985 114.822 108.800 0.062 0.000 2.471 69 G HA2 0.134 4.096 3.960 0.003 0.000 0.211 69 G HA3 0.134 4.096 3.960 0.003 0.000 0.211 69 G C -1.698 173.230 174.900 0.046 0.000 1.194 69 G CA 0.294 45.431 45.100 0.062 0.000 0.816 69 G HN 0.618 nan 8.290 nan 0.000 0.545 70 P HA 0.181 nan 4.420 nan 0.000 0.278 70 P C 0.328 177.637 177.300 0.016 0.000 1.258 70 P CA -0.214 62.899 63.100 0.022 0.000 0.811 70 P CB 1.664 33.371 31.700 0.012 0.000 1.063 71 E N 1.252 121.461 120.200 0.015 0.000 2.072 71 E HA -0.143 4.209 4.350 0.003 0.000 0.190 71 E C 1.755 178.342 176.600 -0.022 0.000 0.982 71 E CA 1.293 57.693 56.400 0.001 0.000 0.803 71 E CB -1.258 28.444 29.700 0.005 0.000 0.755 71 E HN 0.416 nan 8.360 nan 0.000 0.453 72 A N 2.814 125.622 122.820 -0.021 0.000 1.873 72 A HA -0.150 4.172 4.320 0.003 0.000 0.218 72 A C 0.050 177.616 177.584 -0.029 0.000 1.193 72 A CA 2.070 54.090 52.037 -0.028 0.000 0.629 72 A CB -1.679 17.308 19.000 -0.021 0.000 0.826 72 A HN 0.289 nan 8.150 nan 0.000 0.447 73 P HA -0.127 nan 4.420 nan 0.000 0.216 73 P C 1.448 178.718 177.300 -0.050 0.000 1.150 73 P CA 0.910 63.994 63.100 -0.028 0.000 0.837 73 P CB -0.126 31.558 31.700 -0.027 0.000 0.786 74 L N -1.407 119.778 121.223 -0.064 0.000 2.027 74 L HA -0.118 4.224 4.340 0.003 0.000 0.206 74 L C 2.312 179.124 176.870 -0.097 0.000 1.074 74 L CA 1.252 56.035 54.840 -0.095 0.000 0.745 74 L CB -1.140 40.861 42.059 -0.097 0.000 0.898 74 L HN -0.156 nan 8.230 nan 0.000 0.433 75 V N -0.122 119.744 119.914 -0.080 0.000 2.594 75 V HA -0.228 3.894 4.120 0.003 0.000 0.253 75 V C 2.048 178.098 176.094 -0.073 0.000 1.069 75 V CA 1.525 63.774 62.300 -0.085 0.000 1.082 75 V CB -0.502 31.278 31.823 -0.073 0.000 0.680 75 V HN 0.462 nan 8.190 nan 0.000 0.469 76 E N -0.124 120.043 120.200 -0.054 0.000 2.502 76 E HA 0.190 4.541 4.350 0.003 0.000 0.194 76 E C 1.515 178.095 176.600 -0.033 0.000 1.062 76 E CA 0.533 56.910 56.400 -0.037 0.000 0.867 76 E CB 0.151 29.839 29.700 -0.021 0.000 0.888 76 E HN 0.637 nan 8.360 nan 0.000 0.510 77 G N 1.803 110.573 108.800 -0.049 0.000 2.142 77 G HA2 -0.288 3.674 3.960 0.003 0.000 0.225 77 G HA3 -0.288 3.674 3.960 0.003 0.000 0.225 77 G C 0.637 175.532 174.900 -0.008 0.000 1.015 77 G CA 0.301 45.377 45.100 -0.041 0.000 0.716 77 G HN 0.414 nan 8.290 nan 0.000 0.508 78 I N -0.391 120.170 120.570 -0.014 0.000 2.264 78 I HA -0.162 4.010 4.170 0.003 0.000 0.248 78 I C 2.511 178.654 176.117 0.044 0.000 1.111 78 I CA 1.951 63.274 61.300 0.039 0.000 1.382 78 I CB -0.018 37.962 38.000 -0.032 0.000 1.060 78 I HN 0.190 nan 8.210 nan 0.000 0.418 79 V N 1.433 121.304 119.914 -0.072 0.000 2.343 79 V HA -0.323 3.799 4.120 0.003 0.000 0.247 79 V C 1.907 178.025 176.094 0.039 0.000 1.051 79 V CA 2.512 64.764 62.300 -0.080 0.000 1.036 79 V CB -0.926 30.802 31.823 -0.159 0.000 0.654 79 V HN 0.498 nan 8.190 nan 0.000 0.451 80 D N -0.464 119.948 120.400 0.021 0.000 2.144 80 D HA -0.148 4.493 4.640 0.003 0.000 0.199 80 D C 2.212 178.560 176.300 0.079 0.000 0.984 80 D CA 0.941 54.963 54.000 0.037 0.000 0.834 80 D CB -0.174 40.630 40.800 0.007 0.000 0.955 80 D HN 0.373 nan 8.370 nan 0.000 0.465 81 E N -0.234 120.035 120.200 0.115 0.000 2.150 81 E HA -0.117 4.235 4.350 0.003 0.000 0.193 81 E C 1.799 178.474 176.600 0.125 0.000 0.985 81 E CA 0.589 57.056 56.400 0.111 0.000 0.814 81 E CB -0.201 29.574 29.700 0.125 0.000 0.752 81 E HN 0.361 nan 8.360 nan 0.000 0.466 82 F N 1.605 121.546 119.950 -0.015 0.000 2.187 82 F HA -0.036 4.492 4.527 0.003 0.000 0.295 82 F C 2.280 178.081 175.800 0.001 0.000 1.091 82 F CA 0.913 58.907 58.000 -0.011 0.000 1.308 82 F CB -0.216 38.771 39.000 -0.022 0.000 1.030 82 F HN 0.012 nan 8.300 nan 0.000 0.487 83 E N 0.019 120.335 120.200 0.193 0.000 2.153 83 E HA -0.248 4.104 4.350 0.003 0.000 0.194 83 E C 2.053 178.692 176.600 0.065 0.000 0.988 83 E CA 1.025 57.497 56.400 0.119 0.000 0.811 83 E CB -0.246 29.512 29.700 0.096 0.000 0.746 83 E HN 0.315 nan 8.360 nan 0.000 0.466 84 K N 1.158 121.586 120.400 0.047 0.000 2.209 84 K HA -0.123 4.199 4.320 0.003 0.000 0.204 84 K C 1.465 178.061 176.600 -0.007 0.000 1.048 84 K CA 0.995 57.291 56.287 0.015 0.000 0.940 84 K CB 0.153 32.657 32.500 0.006 0.000 0.729 84 K HN -0.042 nan 8.250 nan 0.000 0.451 85 R N -0.902 119.585 120.500 -0.023 0.000 2.507 85 R HA 0.127 4.468 4.340 0.003 0.000 0.298 85 R C 0.353 176.635 176.300 -0.031 0.000 0.999 85 R CA 0.419 56.487 56.100 -0.054 0.000 1.082 85 R CB 0.908 31.132 30.300 -0.126 0.000 1.246 85 R HN 0.337 nan 8.270 nan 0.000 0.553 86 G N 1.687 110.494 108.800 0.011 0.000 2.221 86 G HA2 -0.277 3.684 3.960 0.003 0.000 0.265 86 G HA3 -0.277 3.684 3.960 0.003 0.000 0.265 86 G C -0.068 174.866 174.900 0.056 0.000 1.041 86 G CA 0.072 45.193 45.100 0.035 0.000 0.807 86 G HN 0.189 nan 8.290 nan 0.000 0.502 87 L N -0.740 120.534 121.223 0.084 0.000 2.334 87 L HA 0.527 4.869 4.340 0.003 0.000 0.275 87 L C 0.699 177.690 176.870 0.201 0.000 1.036 87 L CA -0.981 53.938 54.840 0.133 0.000 0.807 87 L CB 1.407 43.549 42.059 0.138 0.000 1.231 87 L HN -0.001 nan 8.230 nan 0.000 0.438 88 K N 3.511 124.007 120.400 0.161 0.000 2.248 88 K HA 0.565 4.886 4.320 0.003 0.000 0.281 88 K C -0.935 175.614 176.600 -0.085 0.000 1.054 88 K CA -0.212 56.117 56.287 0.070 0.000 0.903 88 K CB 1.757 34.242 32.500 -0.024 0.000 1.077 88 K HN 0.432 nan 8.250 nan 0.000 0.474 89 I N 2.742 123.231 120.570 -0.136 0.000 2.656 89 I HA 0.306 4.478 4.170 0.003 0.000 0.292 89 I C -1.533 174.442 176.117 -0.236 0.000 1.144 89 I CA -1.084 59.996 61.300 -0.367 0.000 1.038 89 I CB 1.260 38.992 38.000 -0.447 0.000 1.244 89 I HN 0.492 nan 8.210 nan 0.000 0.420 90 F N 7.158 126.783 119.950 -0.542 0.000 2.390 90 F HA 0.778 5.307 4.527 0.002 0.000 0.361 90 F C 0.313 175.964 175.800 -0.248 0.000 1.124 90 F CA 0.169 58.004 58.000 -0.275 0.000 1.149 90 F CB 0.733 39.555 39.000 -0.297 0.000 1.160 90 F HN 0.535 nan 8.300 nan 0.000 0.501 91 G N 6.178 114.588 108.800 -0.650 0.000 2.358 91 G HA2 0.232 4.194 3.960 0.003 0.000 0.303 91 G HA3 0.232 4.194 3.960 0.003 0.000 0.303 91 G C -3.472 171.091 174.900 -0.561 0.000 1.537 91 G CA -1.125 43.658 45.100 -0.528 0.000 0.928 91 G HN 0.334 nan 8.290 nan 0.000 0.656 92 P HA 0.238 nan 4.420 nan 0.000 0.278 92 P C -0.121 176.916 177.300 -0.438 0.000 1.238 92 P CA -0.378 62.289 63.100 -0.721 0.000 0.794 92 P CB 1.027 32.129 31.700 -0.998 0.000 0.955 93 N N 1.226 119.700 118.700 -0.376 0.000 2.317 93 N HA 0.021 4.762 4.740 0.003 0.000 0.245 93 N C 1.170 176.556 175.510 -0.207 0.000 1.294 93 N CA -0.363 52.553 53.050 -0.222 0.000 0.924 93 N CB 0.233 38.632 38.487 -0.146 0.000 1.186 93 N HN 0.339 nan 8.380 nan 0.000 0.495 94 K N -0.679 119.634 120.400 -0.144 0.000 2.074 94 K HA -0.280 4.042 4.320 0.003 0.000 0.209 94 K C 1.492 177.986 176.600 -0.177 0.000 1.048 94 K CA 1.650 57.852 56.287 -0.141 0.000 0.926 94 K CB -0.112 32.330 32.500 -0.097 0.000 0.713 94 K HN 0.649 nan 8.250 nan 0.000 0.444 95 E N 0.381 120.484 120.200 -0.162 0.000 2.051 95 E HA -0.125 4.227 4.350 0.003 0.000 0.192 95 E C 1.630 178.080 176.600 -0.249 0.000 0.991 95 E CA 1.681 57.968 56.400 -0.188 0.000 0.799 95 E CB -0.299 29.343 29.700 -0.097 0.000 0.748 95 E HN 0.372 nan 8.360 nan 0.000 0.449 96 A N 0.606 123.301 122.820 -0.209 0.000 1.969 96 A HA 0.034 4.355 4.320 0.003 0.000 0.218 96 A C 2.332 179.798 177.584 -0.196 0.000 1.169 96 A CA 1.674 53.600 52.037 -0.184 0.000 0.635 96 A CB -0.808 18.006 19.000 -0.310 0.000 0.810 96 A HN 0.364 nan 8.150 nan 0.000 0.445 97 A N -0.322 122.351 122.820 -0.245 0.000 2.216 97 A HA -0.051 4.271 4.320 0.003 0.000 0.214 97 A C 1.877 179.344 177.584 -0.194 0.000 1.160 97 A CA 1.338 53.261 52.037 -0.191 0.000 0.725 97 A CB -0.397 18.494 19.000 -0.182 0.000 0.784 97 A HN 0.553 nan 8.150 nan 0.000 0.472 98 K N -0.314 119.885 120.400 -0.336 0.000 2.280 98 K HA 0.027 4.349 4.320 0.003 0.000 0.202 98 K C 1.397 177.839 176.600 -0.263 0.000 1.047 98 K CA 0.685 56.684 56.287 -0.480 0.000 0.942 98 K CB -0.289 31.532 32.500 -1.132 0.000 0.739 98 K HN 0.499 nan 8.250 nan 0.000 0.457 99 L N 0.519 121.665 121.223 -0.128 0.000 2.187 99 L HA -0.208 4.133 4.340 0.003 0.000 0.213 99 L C 2.391 179.335 176.870 0.124 0.000 1.100 99 L CA 1.307 56.186 54.840 0.066 0.000 0.765 99 L CB -0.146 41.851 42.059 -0.103 0.000 0.904 99 L HN 0.317 nan 8.230 nan 0.000 0.437 100 E N -0.711 119.511 120.200 0.038 0.000 2.256 100 E HA -0.029 4.323 4.350 0.003 0.000 0.198 100 E C 2.140 178.736 176.600 -0.006 0.000 0.908 100 E CA 0.575 56.997 56.400 0.037 0.000 0.915 100 E CB 0.097 29.811 29.700 0.022 0.000 0.890 100 E HN 0.304 nan 8.360 nan 0.000 0.484 101 G N 0.473 109.243 108.800 -0.050 0.000 2.462 101 G HA2 -0.172 3.790 3.960 0.003 0.000 0.220 101 G HA3 -0.172 3.790 3.960 0.003 0.000 0.220 101 G C 0.701 175.574 174.900 -0.045 0.000 1.121 101 G CA 0.907 45.968 45.100 -0.067 0.000 0.758 101 G HN 0.220 nan 8.290 nan 0.000 0.559 102 S N -0.754 114.937 115.700 -0.015 0.000 2.779 102 S HA 0.451 4.922 4.470 0.003 0.000 0.293 102 S C 0.974 175.635 174.600 0.101 0.000 1.150 102 S CA -0.743 57.483 58.200 0.043 0.000 1.057 102 S CB 1.055 64.293 63.200 0.063 0.000 1.021 102 S HN 0.014 nan 8.310 nan 0.000 0.485 103 K N 3.078 123.514 120.400 0.060 0.000 2.063 103 K HA -0.048 4.273 4.320 0.003 0.000 0.208 103 K C 2.183 178.796 176.600 0.023 0.000 1.048 103 K CA 1.601 57.908 56.287 0.033 0.000 0.928 103 K CB -0.796 31.714 32.500 0.017 0.000 0.713 103 K HN 0.713 nan 8.250 nan 0.000 0.442 104 A N 0.699 123.554 122.820 0.058 0.000 1.902 104 A HA -0.171 4.151 4.320 0.003 0.000 0.217 104 A C 2.144 179.780 177.584 0.087 0.000 1.181 104 A CA 1.311 53.378 52.037 0.050 0.000 0.623 104 A CB -0.728 18.320 19.000 0.082 0.000 0.818 104 A HN 0.309 nan 8.150 nan 0.000 0.443 105 F N 0.833 120.793 119.950 0.016 0.000 2.102 105 F HA -0.060 4.469 4.527 0.003 0.000 0.298 105 F C 2.552 178.404 175.800 0.086 0.000 1.105 105 F CA 1.409 59.439 58.000 0.050 0.000 1.239 105 F CB -0.359 38.656 39.000 0.025 0.000 0.991 105 F HN 0.254 nan 8.300 nan 0.000 0.474 106 A N 0.538 123.535 122.820 0.294 0.000 1.877 106 A HA -0.180 4.142 4.320 0.003 0.000 0.216 106 A C 2.240 179.892 177.584 0.113 0.000 1.186 106 A CA 1.705 53.893 52.037 0.251 0.000 0.620 106 A CB -0.592 18.546 19.000 0.230 0.000 0.822 106 A HN 0.306 nan 8.150 nan 0.000 0.443 107 K N -0.509 119.825 120.400 -0.110 0.000 2.057 107 K HA -0.070 4.251 4.320 0.003 0.000 0.206 107 K C 2.068 178.533 176.600 -0.225 0.000 1.050 107 K CA 1.744 57.789 56.287 -0.403 0.000 0.935 107 K CB -1.128 30.737 32.500 -1.059 0.000 0.715 107 K HN 0.502 nan 8.250 nan 0.000 0.439 108 T N 1.483 115.979 114.554 -0.098 0.000 2.746 108 T HA -0.123 4.228 4.350 0.003 0.000 0.267 108 T C 1.599 176.287 174.700 -0.021 0.000 1.039 108 T CA 1.065 63.162 62.100 -0.005 0.000 1.142 108 T CB -0.346 68.500 68.868 -0.037 0.000 0.866 108 T HN 0.180 nan 8.240 nan 0.000 0.444 109 F N 1.613 121.459 119.950 -0.174 0.000 2.102 109 F HA -0.058 4.471 4.527 0.003 0.000 0.298 109 F C 2.263 178.114 175.800 0.085 0.000 1.105 109 F CA 1.376 59.334 58.000 -0.070 0.000 1.239 109 F CB -0.361 38.575 39.000 -0.107 0.000 0.991 109 F HN 0.041 nan 8.300 nan 0.000 0.474 110 M N 0.085 119.824 119.600 0.230 0.000 2.159 110 M HA -0.230 4.252 4.480 0.003 0.000 0.263 110 M C 2.324 178.628 176.300 0.006 0.000 1.063 110 M CA 1.929 57.316 55.300 0.145 0.000 1.110 110 M CB -0.532 32.159 32.600 0.151 0.000 1.374 110 M HN 0.143 nan 8.290 nan 0.000 0.411 111 K N 0.939 121.342 120.400 0.006 0.000 2.025 111 K HA -0.206 4.115 4.320 0.003 0.000 0.207 111 K C 2.047 178.559 176.600 -0.146 0.000 1.049 111 K CA 1.517 57.803 56.287 -0.003 0.000 0.933 111 K CB -0.077 32.480 32.500 0.095 0.000 0.714 111 K HN 0.130 nan 8.250 nan 0.000 0.438 112 K N -0.556 119.672 120.400 -0.286 0.000 2.147 112 K HA -0.159 4.162 4.320 0.003 0.000 0.205 112 K C 0.705 176.825 176.600 -0.801 0.000 1.049 112 K CA 1.386 57.332 56.287 -0.567 0.000 0.936 112 K CB 0.027 32.065 32.500 -0.771 0.000 0.722 112 K HN 0.216 nan 8.250 nan 0.000 0.446 113 Y N -0.235 119.885 120.300 -0.301 0.000 2.607 113 Y HA 0.282 4.833 4.550 0.002 0.000 0.266 113 Y C 0.846 176.651 175.900 -0.160 0.000 1.178 113 Y CA -0.065 57.865 58.100 -0.284 0.000 1.226 113 Y CB 0.862 39.021 38.460 -0.502 0.000 1.144 113 Y HN 0.243 nan 8.280 nan 0.000 0.528 114 G N 1.323 110.091 108.800 -0.053 0.000 2.273 114 G HA2 -0.315 3.647 3.960 0.003 0.000 0.280 114 G HA3 -0.315 3.647 3.960 0.003 0.000 0.280 114 G C -0.022 174.890 174.900 0.019 0.000 1.047 114 G CA 0.061 45.153 45.100 -0.014 0.000 0.869 114 G HN 0.392 nan 8.290 nan 0.000 0.502 115 I N 0.961 121.556 120.570 0.042 0.000 2.371 115 I HA 0.240 4.411 4.170 0.003 0.000 0.290 115 I C -1.773 174.369 176.117 0.042 0.000 1.028 115 I CA -2.351 58.993 61.300 0.073 0.000 1.345 115 I CB 1.302 39.404 38.000 0.171 0.000 1.407 115 I HN -0.115 nan 8.210 nan 0.000 0.501 116 P HA 0.057 nan 4.420 nan 0.000 0.263 116 P C -0.358 176.929 177.300 -0.021 0.000 1.195 116 P CA 0.363 63.463 63.100 0.001 0.000 0.762 116 P CB 0.666 32.361 31.700 -0.008 0.000 0.799 117 T N 1.555 116.101 114.554 -0.013 0.000 2.693 117 T HA 0.629 4.981 4.350 0.003 0.000 0.304 117 T C -1.444 173.261 174.700 0.009 0.000 1.471 117 T CA -0.558 61.520 62.100 -0.037 0.000 0.993 117 T CB 0.503 69.331 68.868 -0.067 0.000 1.554 117 T HN 0.197 nan 8.240 nan 0.000 0.496 118 A N 1.697 124.525 122.820 0.012 0.000 2.425 118 A HA 0.628 4.950 4.320 0.003 0.000 0.249 118 A C 0.345 178.026 177.584 0.162 0.000 1.084 118 A CA -0.173 51.901 52.037 0.062 0.000 0.781 118 A CB -0.040 18.991 19.000 0.052 0.000 1.019 118 A HN 0.805 nan 8.150 nan 0.000 0.490 119 R N 0.458 121.044 120.500 0.143 0.000 2.570 119 R HA 0.362 4.704 4.340 0.003 0.000 0.277 119 R C -0.536 175.897 176.300 0.221 0.000 1.039 119 R CA 0.741 56.929 56.100 0.148 0.000 1.065 119 R CB 0.170 30.515 30.300 0.075 0.000 0.964 119 R HN 0.814 nan 8.270 nan 0.000 0.428 120 Y N -1.588 118.739 120.300 0.044 0.000 2.728 120 Y HA 0.616 5.167 4.550 0.002 0.000 0.330 120 Y C -1.208 174.659 175.900 -0.055 0.000 1.234 120 Y CA -1.291 56.833 58.100 0.040 0.000 1.070 120 Y CB 1.713 40.182 38.460 0.014 0.000 1.300 120 Y HN 0.286 nan 8.280 nan 0.000 0.467 121 E N 0.846 120.959 120.200 -0.145 0.000 2.352 121 E HA 0.490 4.842 4.350 0.003 0.000 0.280 121 E C -1.676 174.679 176.600 -0.409 0.000 0.930 121 E CA -0.806 55.287 56.400 -0.512 0.000 0.765 121 E CB 3.104 32.276 29.700 -0.880 0.000 1.219 121 E HN 0.578 nan 8.360 nan 0.000 0.434 122 V N 2.524 122.093 119.914 -0.576 0.000 2.612 122 V HA 0.606 4.727 4.120 0.003 0.000 0.301 122 V C -0.643 174.975 176.094 -0.793 0.000 1.046 122 V CA -0.467 61.605 62.300 -0.381 0.000 0.946 122 V CB 0.679 32.436 31.823 -0.109 0.000 1.003 122 V HN 0.498 nan 8.190 nan 0.000 0.459 123 F N 0.766 120.736 119.950 0.032 0.000 2.619 123 F HA 0.538 5.066 4.527 0.003 0.000 0.308 123 F C 0.665 176.507 175.800 0.070 0.000 1.097 123 F CA -0.500 57.517 58.000 0.028 0.000 0.953 123 F CB 2.453 41.461 39.000 0.013 0.000 1.287 123 F HN 0.533 nan 8.300 nan 0.000 0.446 124 T N -3.788 110.928 114.554 0.270 0.000 2.969 124 T HA 0.185 4.537 4.350 0.003 0.000 0.258 124 T C -0.355 174.461 174.700 0.194 0.000 0.962 124 T CA -0.029 62.188 62.100 0.195 0.000 0.903 124 T CB 0.032 68.979 68.868 0.131 0.000 1.177 124 T HN 0.406 nan 8.240 nan 0.000 0.511 125 D N 0.432 120.959 120.400 0.211 0.000 2.280 125 D HA 0.421 5.063 4.640 0.003 0.000 0.236 125 D C 0.581 176.972 176.300 0.151 0.000 1.082 125 D CA -0.997 53.106 54.000 0.173 0.000 0.834 125 D CB 0.892 41.775 40.800 0.138 0.000 1.100 125 D HN -0.024 nan 8.370 nan 0.000 0.486 126 F N 3.536 123.505 119.950 0.032 0.000 2.069 126 F HA -0.170 4.358 4.527 0.003 0.000 0.298 126 F C 1.897 177.667 175.800 -0.050 0.000 1.113 126 F CA 1.574 59.569 58.000 -0.008 0.000 1.214 126 F CB 0.091 39.091 39.000 -0.001 0.000 0.978 126 F HN 0.450 nan 8.300 nan 0.000 0.474 127 E N 0.860 121.000 120.200 -0.101 0.000 2.049 127 E HA -0.246 4.106 4.350 0.003 0.000 0.198 127 E C 2.197 178.638 176.600 -0.265 0.000 1.007 127 E CA 1.802 58.078 56.400 -0.207 0.000 0.809 127 E CB -0.442 29.246 29.700 -0.019 0.000 0.749 127 E HN 0.498 nan 8.360 nan 0.000 0.450 128 K N 0.261 120.561 120.400 -0.166 0.000 2.147 128 K HA -0.092 4.229 4.320 0.003 0.000 0.205 128 K C 2.109 178.379 176.600 -0.551 0.000 1.049 128 K CA 1.167 57.348 56.287 -0.177 0.000 0.936 128 K CB -0.108 32.418 32.500 0.044 0.000 0.722 128 K HN 0.058 nan 8.250 nan 0.000 0.446 129 A N 1.809 124.197 122.820 -0.719 0.000 1.872 129 A HA -0.167 4.154 4.320 0.003 0.000 0.214 129 A C 2.075 179.295 177.584 -0.608 0.000 1.187 129 A CA 1.405 52.832 52.037 -1.016 0.000 0.614 129 A CB -0.301 18.365 19.000 -0.557 0.000 0.826 129 A HN 0.194 nan 8.150 nan 0.000 0.442 130 K N -0.271 119.756 120.400 -0.622 0.000 2.097 130 K HA -0.166 4.156 4.320 0.003 0.000 0.205 130 K C 1.898 178.307 176.600 -0.318 0.000 1.050 130 K CA 1.602 57.580 56.287 -0.515 0.000 0.938 130 K CB -0.155 31.901 32.500 -0.741 0.000 0.718 130 K HN 0.557 nan 8.250 nan 0.000 0.442 131 E N -0.699 119.327 120.200 -0.290 0.000 2.153 131 E HA -0.222 4.130 4.350 0.003 0.000 0.194 131 E C 1.723 178.260 176.600 -0.106 0.000 0.988 131 E CA 1.249 57.550 56.400 -0.163 0.000 0.811 131 E CB -0.113 29.516 29.700 -0.118 0.000 0.746 131 E HN 0.362 nan 8.360 nan 0.000 0.466 132 Y N 0.293 120.424 120.300 -0.282 0.000 2.184 132 Y HA -0.170 4.382 4.550 0.003 0.000 0.290 132 Y C 2.070 177.896 175.900 -0.123 0.000 1.129 132 Y CA 1.418 59.409 58.100 -0.181 0.000 1.144 132 Y CB -0.249 38.054 38.460 -0.261 0.000 0.995 132 Y HN 0.007 nan 8.280 nan 0.000 0.513 133 V N -1.863 117.941 119.914 -0.185 0.000 2.626 133 V HA -0.161 3.960 4.120 0.003 0.000 0.252 133 V C 1.667 177.643 176.094 -0.196 0.000 1.067 133 V CA 2.041 64.219 62.300 -0.204 0.000 1.081 133 V CB -0.706 31.051 31.823 -0.110 0.000 0.686 133 V HN 0.425 nan 8.190 nan 0.000 0.468 134 E N 0.721 120.817 120.200 -0.174 0.000 2.216 134 E HA -0.151 4.201 4.350 0.003 0.000 0.192 134 E C 2.034 178.551 176.600 -0.139 0.000 0.988 134 E CA 1.121 57.440 56.400 -0.135 0.000 0.834 134 E CB -0.024 29.607 29.700 -0.115 0.000 0.772 134 E HN 0.611 nan 8.360 nan 0.000 0.479 135 K N 1.122 121.415 120.400 -0.179 0.000 2.067 135 K HA -0.092 4.230 4.320 0.003 0.000 0.203 135 K C 2.033 178.512 176.600 -0.201 0.000 1.048 135 K CA 1.252 57.439 56.287 -0.166 0.000 0.954 135 K CB -0.204 32.206 32.500 -0.150 0.000 0.737 135 K HN 0.108 nan 8.250 nan 0.000 0.444 136 V N -2.373 117.343 119.914 -0.330 0.000 2.788 136 V HA 0.291 4.412 4.120 0.003 0.000 0.251 136 V C 1.143 177.134 176.094 -0.172 0.000 1.068 136 V CA 0.686 62.816 62.300 -0.283 0.000 1.090 136 V CB -1.239 30.316 31.823 -0.448 0.000 0.710 136 V HN 0.473 nan 8.190 nan 0.000 0.467 137 G N -0.026 108.675 108.800 -0.164 0.000 2.741 137 G HA2 0.264 4.226 3.960 0.003 0.000 0.222 137 G HA3 0.264 4.226 3.960 0.003 0.000 0.222 137 G C -0.137 174.712 174.900 -0.085 0.000 1.364 137 G CA -0.050 44.986 45.100 -0.107 0.000 0.866 137 G HN 1.815 nan 8.290 nan 0.000 0.555 138 A N 0.314 123.092 122.820 -0.070 0.000 2.330 138 A HA 0.950 5.272 4.320 0.003 0.000 0.329 138 A C -1.371 176.173 177.584 -0.067 0.000 1.135 138 A CA -0.385 51.610 52.037 -0.069 0.000 0.817 138 A CB 0.973 19.925 19.000 -0.081 0.000 1.269 138 A HN 1.195 nan 8.150 nan 0.000 0.469 139 P HA 0.547 nan 4.420 nan 0.000 0.272 139 P C -1.219 176.064 177.300 -0.028 0.000 1.223 139 P CA 0.130 63.137 63.100 -0.155 0.000 0.784 139 P CB 1.033 32.484 31.700 -0.416 0.000 0.923 140 I N 0.968 121.534 120.570 -0.007 0.000 2.908 140 I HA 0.250 4.422 4.170 0.003 0.000 0.300 140 I C -1.479 174.708 176.117 0.116 0.000 1.385 140 I CA -0.956 60.397 61.300 0.087 0.000 1.004 140 I CB 2.438 40.467 38.000 0.049 0.000 1.309 140 I HN 0.082 nan 8.210 nan 0.000 0.449 141 V N 6.329 126.351 119.914 0.179 0.000 2.417 141 V HA 0.593 4.714 4.120 0.003 0.000 0.291 141 V C -0.596 175.607 176.094 0.182 0.000 1.024 141 V CA -0.750 61.658 62.300 0.181 0.000 0.861 141 V CB 1.469 33.417 31.823 0.209 0.000 0.985 141 V HN 0.450 nan 8.190 nan 0.000 0.436 142 V N 5.545 125.558 119.914 0.165 0.000 2.417 142 V HA 0.546 4.668 4.120 0.003 0.000 0.291 142 V C -0.135 176.138 176.094 0.297 0.000 1.024 142 V CA -0.748 61.670 62.300 0.197 0.000 0.861 142 V CB 1.637 33.510 31.823 0.085 0.000 0.985 142 V HN 0.883 nan 8.190 nan 0.000 0.436 143 K N 3.231 123.835 120.400 0.340 0.000 2.427 143 K HA 0.787 5.109 4.320 0.003 0.000 0.252 143 K C -0.409 176.386 176.600 0.325 0.000 0.931 143 K CA -0.580 55.911 56.287 0.340 0.000 0.793 143 K CB 2.660 35.272 32.500 0.186 0.000 1.211 143 K HN 0.743 nan 8.250 nan 0.000 0.426 144 A N 1.259 124.190 122.820 0.184 0.000 2.425 144 A HA 0.010 4.332 4.320 0.003 0.000 0.242 144 A C 0.712 178.313 177.584 0.028 0.000 1.077 144 A CA 0.077 52.097 52.037 -0.029 0.000 0.781 144 A CB 0.247 19.051 19.000 -0.328 0.000 1.020 144 A HN 0.945 nan 8.150 nan 0.000 0.494 145 D N 0.784 121.209 120.400 0.041 0.000 2.103 145 D HA 0.095 4.737 4.640 0.003 0.000 0.199 145 D C 1.110 177.411 176.300 0.003 0.000 0.978 145 D CA 1.843 55.868 54.000 0.042 0.000 0.829 145 D CB -0.105 40.731 40.800 0.060 0.000 0.981 145 D HN 0.686 nan 8.370 nan 0.000 0.464 146 G N -0.774 108.011 108.800 -0.025 0.000 2.613 146 G HA2 0.505 4.467 3.960 0.003 0.000 0.303 146 G HA3 0.505 4.467 3.960 0.003 0.000 0.303 146 G C -0.571 174.261 174.900 -0.113 0.000 1.312 146 G CA -0.751 44.317 45.100 -0.053 0.000 1.036 146 G HN 0.198 nan 8.290 nan 0.000 0.513 147 L N -0.007 121.145 121.223 -0.118 0.000 2.485 147 L HA 0.363 4.705 4.340 0.003 0.000 0.275 147 L C 0.883 177.575 176.870 -0.296 0.000 1.207 147 L CA 0.129 54.872 54.840 -0.162 0.000 0.855 147 L CB 1.111 43.102 42.059 -0.114 0.000 1.114 147 L HN 0.587 nan 8.230 nan 0.000 0.485 148 A N 2.989 125.560 122.820 -0.414 0.000 2.709 148 A HA 0.563 4.885 4.320 0.003 0.000 0.241 148 A C 0.783 178.035 177.584 -0.552 0.000 0.879 148 A CA 0.197 51.741 52.037 -0.821 0.000 1.120 148 A CB 0.305 18.374 19.000 -1.552 0.000 1.226 148 A HN 1.066 nan 8.150 nan 0.000 0.468 149 A N -0.727 121.929 122.820 -0.273 0.000 2.748 149 A HA 0.213 4.535 4.320 0.003 0.000 0.297 149 A C 2.084 179.616 177.584 -0.087 0.000 1.508 149 A CA 1.849 53.806 52.037 -0.132 0.000 0.799 149 A CB -1.786 17.162 19.000 -0.086 0.000 1.011 149 A HN 2.663 nan 8.150 nan 0.000 0.500 150 G N -2.302 106.438 108.800 -0.100 0.000 2.157 150 G HA2 -0.250 3.711 3.960 0.003 0.000 0.248 150 G HA3 -0.250 3.711 3.960 0.003 0.000 0.248 150 G C 0.507 175.397 174.900 -0.017 0.000 0.979 150 G CA 0.899 45.979 45.100 -0.033 0.000 0.650 150 G HN 0.961 nan 8.290 nan 0.000 0.529 151 K N 0.205 120.563 120.400 -0.069 0.000 2.387 151 K HA 0.292 4.613 4.320 0.003 0.000 0.203 151 K C 2.122 178.825 176.600 0.172 0.000 1.030 151 K CA 0.638 56.980 56.287 0.093 0.000 1.099 151 K CB 0.663 33.305 32.500 0.237 0.000 0.863 151 K HN 0.349 nan 8.250 nan 0.000 0.529 152 G N 0.972 109.739 108.800 -0.054 0.000 2.464 152 G HA2 0.020 3.982 3.960 0.003 0.000 0.217 152 G HA3 0.020 3.982 3.960 0.003 0.000 0.217 152 G C 0.434 175.458 174.900 0.207 0.000 1.138 152 G CA 0.331 45.419 45.100 -0.021 0.000 0.793 152 G HN 0.249 nan 8.290 nan 0.000 0.539 153 A N 0.358 123.283 122.820 0.175 0.000 2.273 153 A HA 0.672 4.993 4.320 0.003 0.000 0.315 153 A C -1.086 176.617 177.584 0.199 0.000 1.256 153 A CA -0.372 51.780 52.037 0.191 0.000 0.851 153 A CB 1.587 20.653 19.000 0.109 0.000 1.172 153 A HN 0.196 nan 8.150 nan 0.000 0.508 154 V N 3.565 123.611 119.914 0.219 0.000 2.531 154 V HA 0.290 4.412 4.120 0.003 0.000 0.301 154 V C -0.090 176.076 176.094 0.120 0.000 1.034 154 V CA -0.678 61.715 62.300 0.155 0.000 0.865 154 V CB 1.725 33.627 31.823 0.133 0.000 0.995 154 V HN 0.605 nan 8.190 nan 0.000 0.424 155 V N 3.829 123.806 119.914 0.106 0.000 2.427 155 V HA 0.157 4.279 4.120 0.003 0.000 0.268 155 V C 0.144 176.243 176.094 0.008 0.000 1.046 155 V CA -0.131 62.224 62.300 0.093 0.000 0.970 155 V CB 0.904 32.802 31.823 0.125 0.000 1.001 155 V HN 1.019 nan 8.190 nan 0.000 0.476 156 C N 4.890 124.180 119.300 -0.017 0.000 2.251 156 C HA 0.337 4.799 4.460 0.003 0.000 0.323 156 C C 1.462 176.386 174.990 -0.110 0.000 1.241 156 C CA -0.732 58.254 59.018 -0.053 0.000 1.601 156 C CB -0.081 27.638 27.740 -0.035 0.000 2.251 156 C HN 0.970 nan 8.230 nan 0.000 0.488 157 E N 0.844 120.970 120.200 -0.123 0.000 2.418 157 E HA -0.027 4.324 4.350 0.003 0.000 0.197 157 E C 1.142 177.676 176.600 -0.110 0.000 1.026 157 E CA 0.685 56.994 56.400 -0.152 0.000 0.862 157 E CB 0.163 29.784 29.700 -0.132 0.000 0.799 157 E HN 0.881 nan 8.360 nan 0.000 0.518 158 T N -4.495 110.009 114.554 -0.084 0.000 2.883 158 T HA 0.325 4.676 4.350 0.003 0.000 0.296 158 T C 0.904 175.566 174.700 -0.064 0.000 1.117 158 T CA -0.843 61.215 62.100 -0.069 0.000 1.006 158 T CB 1.502 70.336 68.868 -0.057 0.000 1.191 158 T HN -0.239 nan 8.240 nan 0.000 0.508 159 V N 0.737 120.613 119.914 -0.062 0.000 2.427 159 V HA -0.062 4.059 4.120 0.003 0.000 0.248 159 V C 2.787 178.846 176.094 -0.057 0.000 1.051 159 V CA 2.290 64.551 62.300 -0.065 0.000 1.048 159 V CB -0.870 30.912 31.823 -0.068 0.000 0.666 159 V HN 1.026 nan 8.190 nan 0.000 0.456 160 E N 0.873 121.045 120.200 -0.048 0.000 2.077 160 E HA -0.222 4.130 4.350 0.003 0.000 0.193 160 E C 2.245 178.821 176.600 -0.040 0.000 0.989 160 E CA 1.515 57.893 56.400 -0.038 0.000 0.800 160 E CB -0.321 29.360 29.700 -0.032 0.000 0.746 160 E HN 0.416 nan 8.360 nan 0.000 0.452 161 K N -0.405 119.967 120.400 -0.047 0.000 2.097 161 K HA -0.095 4.226 4.320 0.003 0.000 0.206 161 K C 1.961 178.522 176.600 -0.064 0.000 1.049 161 K CA 1.108 57.364 56.287 -0.051 0.000 0.933 161 K CB -0.204 32.266 32.500 -0.051 0.000 0.717 161 K HN 0.207 nan 8.250 nan 0.000 0.442 162 A N 1.229 124.012 122.820 -0.061 0.000 1.873 162 A HA -0.114 4.208 4.320 0.003 0.000 0.215 162 A C 2.082 179.624 177.584 -0.071 0.000 1.186 162 A CA 1.184 53.182 52.037 -0.066 0.000 0.616 162 A CB -0.451 18.517 19.000 -0.052 0.000 0.823 162 A HN 0.261 nan 8.150 nan 0.000 0.442 163 I N -0.396 120.143 120.570 -0.051 0.000 2.315 163 I HA -0.242 3.929 4.170 0.003 0.000 0.248 163 I C 2.460 178.609 176.117 0.054 0.000 1.117 163 I CA 1.388 62.685 61.300 -0.005 0.000 1.404 163 I CB -0.406 37.595 38.000 0.002 0.000 1.071 163 I HN 0.429 nan 8.210 nan 0.000 0.419 164 E N 0.327 120.521 120.200 -0.010 0.000 2.058 164 E HA -0.200 4.151 4.350 0.003 0.000 0.194 164 E C 2.155 178.692 176.600 -0.105 0.000 0.997 164 E CA 1.951 58.329 56.400 -0.036 0.000 0.801 164 E CB -0.144 29.527 29.700 -0.049 0.000 0.746 164 E HN 0.452 nan 8.360 nan 0.000 0.450 165 T N 1.485 115.925 114.554 -0.190 0.000 2.777 165 T HA -0.102 4.250 4.350 0.003 0.000 0.266 165 T C 1.970 176.323 174.700 -0.578 0.000 1.040 165 T CA 0.736 62.561 62.100 -0.459 0.000 1.141 165 T CB -0.181 68.387 68.868 -0.501 0.000 0.868 165 T HN 0.073 nan 8.240 nan 0.000 0.444 166 L N 0.889 121.973 121.223 -0.232 0.000 2.079 166 L HA -0.144 4.198 4.340 0.003 0.000 0.210 166 L C 2.534 179.516 176.870 0.187 0.000 1.081 166 L CA 1.501 56.350 54.840 0.016 0.000 0.752 166 L CB -0.541 41.589 42.059 0.119 0.000 0.896 166 L HN 0.277 nan 8.230 nan 0.000 0.433 167 D N 0.042 120.537 120.400 0.158 0.000 2.097 167 D HA -0.193 4.449 4.640 0.003 0.000 0.195 167 D C 2.319 178.548 176.300 -0.117 0.000 0.989 167 D CA 1.362 55.284 54.000 -0.130 0.000 0.827 167 D CB 0.119 40.826 40.800 -0.155 0.000 0.966 167 D HN 0.099 nan 8.370 nan 0.000 0.456 168 R N -0.677 119.770 120.500 -0.088 0.000 2.081 168 R HA -0.103 4.238 4.340 0.003 0.000 0.235 168 R C 2.574 178.949 176.300 0.124 0.000 1.131 168 R CA 1.149 57.229 56.100 -0.033 0.000 0.960 168 R CB -0.548 29.724 30.300 -0.046 0.000 0.856 168 R HN 0.373 nan 8.270 nan 0.000 0.436 169 F N 0.734 120.635 119.950 -0.083 0.000 2.074 169 F HA -0.125 4.403 4.527 0.003 0.000 0.293 169 F C 2.386 178.186 175.800 -0.001 0.000 1.116 169 F CA 0.550 58.522 58.000 -0.047 0.000 1.212 169 F CB -0.170 38.871 39.000 0.068 0.000 0.998 169 F HN -0.070 nan 8.300 nan 0.000 0.471 170 L N -0.395 120.990 121.223 0.270 0.000 2.127 170 L HA -0.118 4.223 4.340 0.003 0.000 0.203 170 L C 2.029 178.931 176.870 0.054 0.000 1.080 170 L CA 0.688 55.640 54.840 0.186 0.000 0.768 170 L CB -0.573 41.657 42.059 0.286 0.000 0.924 170 L HN 0.122 nan 8.230 nan 0.000 0.444 171 N N 0.367 119.022 118.700 -0.074 0.000 2.197 171 N HA -0.083 4.659 4.740 0.003 0.000 0.184 171 N C 1.681 177.129 175.510 -0.104 0.000 1.030 171 N CA 1.090 54.037 53.050 -0.172 0.000 0.851 171 N CB -0.026 38.215 38.487 -0.410 0.000 1.003 171 N HN 0.249 nan 8.380 nan 0.000 0.430 172 K N 1.033 121.376 120.400 -0.095 0.000 2.366 172 K HA 0.104 4.426 4.320 0.003 0.000 0.198 172 K C -0.135 176.432 176.600 -0.055 0.000 1.044 172 K CA 0.125 56.367 56.287 -0.075 0.000 0.973 172 K CB 0.185 32.636 32.500 -0.083 0.000 0.767 172 K HN 0.115 nan 8.250 nan 0.000 0.475 173 K N 1.340 121.720 120.400 -0.033 0.000 3.156 173 K HA -0.167 4.155 4.320 0.003 0.000 0.266 173 K C 0.991 177.541 176.600 -0.083 0.000 0.966 173 K CA 0.444 56.716 56.287 -0.025 0.000 0.719 173 K CB -1.296 31.204 32.500 -0.000 0.000 1.333 173 K HN 0.286 nan 8.250 nan 0.000 0.468 174 I N -2.549 117.902 120.570 -0.199 0.000 2.315 174 I HA -0.223 3.949 4.170 0.003 0.000 0.251 174 I C 1.063 177.009 176.117 -0.284 0.000 1.125 174 I CA 1.772 62.871 61.300 -0.336 0.000 1.392 174 I CB -0.898 36.741 38.000 -0.600 0.000 1.065 174 I HN 0.144 nan 8.210 nan 0.000 0.424 175 F N 2.216 122.144 119.950 -0.036 0.000 2.850 175 F HA 0.678 5.207 4.527 0.003 0.000 0.306 175 F C 1.698 177.470 175.800 -0.047 0.000 1.162 175 F CA -0.594 57.365 58.000 -0.068 0.000 1.327 175 F CB -0.555 38.351 39.000 -0.156 0.000 0.953 175 F HN 0.345 nan 8.300 nan 0.000 0.507 176 G N 1.220 110.080 108.800 0.100 0.000 2.596 176 G HA2 -0.445 3.517 3.960 0.003 0.000 0.295 176 G HA3 -0.445 3.517 3.960 0.003 0.000 0.295 176 G C 1.368 176.306 174.900 0.064 0.000 1.240 176 G CA 0.599 45.739 45.100 0.067 0.000 0.985 176 G HN 0.383 nan 8.290 nan 0.000 0.555 177 K N 0.161 120.593 120.400 0.052 0.000 2.209 177 K HA 0.000 4.322 4.320 0.003 0.000 0.204 177 K C 2.751 179.381 176.600 0.050 0.000 1.048 177 K CA 1.903 58.218 56.287 0.047 0.000 0.940 177 K CB -0.417 32.103 32.500 0.034 0.000 0.729 177 K HN 0.468 nan 8.250 nan 0.000 0.451 178 S N 0.042 115.774 115.700 0.053 0.000 2.442 178 S HA -0.094 4.377 4.470 0.003 0.000 0.236 178 S C 1.432 176.057 174.600 0.042 0.000 1.007 178 S CA 1.615 59.835 58.200 0.034 0.000 0.965 178 S CB -0.125 63.080 63.200 0.008 0.000 0.773 178 S HN 0.517 nan 8.310 nan 0.000 0.504 179 S N -0.772 114.969 115.700 0.068 0.000 2.629 179 S HA 0.350 4.821 4.470 0.003 0.000 0.236 179 S C 0.740 175.404 174.600 0.107 0.000 1.010 179 S CA -0.537 57.686 58.200 0.038 0.000 0.981 179 S CB -0.023 63.136 63.200 -0.068 0.000 0.919 179 S HN 0.519 nan 8.310 nan 0.000 0.514 180 E N 1.111 121.368 120.200 0.093 0.000 2.511 180 E HA 0.148 4.500 4.350 0.003 0.000 0.196 180 E C 0.554 177.230 176.600 0.126 0.000 1.066 180 E CA 0.155 56.618 56.400 0.104 0.000 0.871 180 E CB 0.218 29.965 29.700 0.077 0.000 0.863 180 E HN 0.449 nan 8.360 nan 0.000 0.520 181 R N 0.436 121.015 120.500 0.132 0.000 2.604 181 R HA 0.333 4.675 4.340 0.003 0.000 0.281 181 R C -1.380 175.026 176.300 0.176 0.000 1.020 181 R CA -0.603 55.584 56.100 0.145 0.000 0.899 181 R CB 1.723 32.086 30.300 0.106 0.000 1.205 181 R HN -0.031 nan 8.270 nan 0.000 0.450 182 V N 0.289 120.338 119.914 0.225 0.000 3.130 182 V HA 0.780 4.901 4.120 0.003 0.000 0.310 182 V C -1.286 174.955 176.094 0.246 0.000 1.158 182 V CA -0.781 61.681 62.300 0.269 0.000 1.029 182 V CB 2.272 34.321 31.823 0.377 0.000 1.057 182 V HN 0.428 nan 8.190 nan 0.000 0.436 183 V N 3.424 123.480 119.914 0.236 0.000 2.487 183 V HA 0.559 4.681 4.120 0.003 0.000 0.298 183 V C -0.336 175.918 176.094 0.267 0.000 1.028 183 V CA -0.349 62.078 62.300 0.211 0.000 0.860 183 V CB 1.585 33.479 31.823 0.118 0.000 0.991 183 V HN 0.784 nan 8.190 nan 0.000 0.427 184 I N 5.438 126.197 120.570 0.316 0.000 2.362 184 I HA 0.552 4.723 4.170 0.003 0.000 0.289 184 I C -0.067 176.258 176.117 0.347 0.000 0.994 184 I CA -0.336 61.174 61.300 0.351 0.000 1.158 184 I CB 1.672 39.962 38.000 0.484 0.000 1.315 184 I HN 0.807 nan 8.210 nan 0.000 0.451 185 E N 5.430 125.803 120.200 0.288 0.000 2.392 185 E HA 0.413 4.765 4.350 0.003 0.000 0.269 185 E C -1.061 175.674 176.600 0.225 0.000 0.924 185 E CA -1.057 55.502 56.400 0.266 0.000 0.784 185 E CB 1.682 31.511 29.700 0.216 0.000 1.292 185 E HN 0.603 nan 8.360 nan 0.000 0.447 186 E N 1.279 121.596 120.200 0.194 0.000 2.415 186 E HA 0.035 4.387 4.350 0.003 0.000 0.262 186 E C -0.977 175.728 176.600 0.174 0.000 1.038 186 E CA -0.612 55.889 56.400 0.168 0.000 0.921 186 E CB 0.482 30.255 29.700 0.122 0.000 0.950 186 E HN 0.450 nan 8.360 nan 0.000 0.438 187 F N 3.970 123.950 119.950 0.051 0.000 2.472 187 F HA 0.256 4.785 4.527 0.003 0.000 0.364 187 F C -0.826 174.994 175.800 0.033 0.000 1.090 187 F CA -0.536 57.488 58.000 0.040 0.000 1.188 187 F CB 0.337 39.356 39.000 0.031 0.000 1.105 187 F HN 0.384 nan 8.300 nan 0.000 0.536 188 L N 6.100 126.970 121.223 -0.588 0.000 2.325 188 L HA 0.439 4.781 4.340 0.003 0.000 0.279 188 L C -0.250 176.216 176.870 -0.673 0.000 1.054 188 L CA -0.700 53.872 54.840 -0.447 0.000 0.804 188 L CB 1.521 43.428 42.059 -0.253 0.000 1.200 188 L HN 0.567 nan 8.230 nan 0.000 0.436 189 E N 0.953 120.951 120.200 -0.336 0.000 2.207 189 E HA 0.752 5.104 4.350 0.003 0.000 0.270 189 E C -0.116 176.419 176.600 -0.108 0.000 0.927 189 E CA -0.444 55.827 56.400 -0.214 0.000 0.799 189 E CB 2.438 32.111 29.700 -0.045 0.000 1.172 189 E HN 0.786 nan 8.360 nan 0.000 0.404 190 G N 1.732 110.495 108.800 -0.061 0.000 2.373 190 G HA2 -0.031 3.931 3.960 0.003 0.000 0.250 190 G HA3 -0.031 3.931 3.960 0.003 0.000 0.250 190 G C -1.420 173.483 174.900 0.005 0.000 1.304 190 G CA -0.809 44.281 45.100 -0.016 0.000 0.948 190 G HN 0.361 nan 8.290 nan 0.000 0.474 191 E N 1.145 121.357 120.200 0.020 0.000 2.171 191 E HA 0.404 4.756 4.350 0.003 0.000 0.271 191 E C -0.366 176.233 176.600 -0.001 0.000 0.916 191 E CA -0.414 56.007 56.400 0.035 0.000 0.774 191 E CB 1.997 31.748 29.700 0.085 0.000 1.128 191 E HN 0.502 nan 8.360 nan 0.000 0.403 192 E N 0.797 120.990 120.200 -0.011 0.000 2.343 192 E HA 0.538 4.889 4.350 0.003 0.000 0.269 192 E C -0.664 175.918 176.600 -0.030 0.000 1.047 192 E CA -0.389 55.998 56.400 -0.022 0.000 0.874 192 E CB 1.387 31.073 29.700 -0.023 0.000 1.033 192 E HN 0.488 nan 8.360 nan 0.000 0.409 193 A N 1.550 124.365 122.820 -0.009 0.000 2.604 193 A HA 0.518 4.839 4.320 0.003 0.000 0.295 193 A C -1.179 176.445 177.584 0.066 0.000 1.067 193 A CA -0.724 51.308 52.037 -0.009 0.000 0.683 193 A CB 1.946 20.939 19.000 -0.011 0.000 1.281 193 A HN 0.407 nan 8.150 nan 0.000 0.407 194 S N 0.543 116.277 115.700 0.058 0.000 2.498 194 S HA 0.577 5.048 4.470 0.003 0.000 0.317 194 S C -1.481 173.214 174.600 0.158 0.000 1.090 194 S CA -0.186 58.106 58.200 0.153 0.000 1.089 194 S CB 0.741 63.906 63.200 -0.059 0.000 0.997 194 S HN 0.587 nan 8.310 nan 0.000 0.470 195 Y N 3.996 124.378 120.300 0.136 0.000 2.328 195 Y HA 0.637 5.188 4.550 0.003 0.000 0.336 195 Y C -0.826 175.173 175.900 0.165 0.000 0.960 195 Y CA -0.916 57.242 58.100 0.098 0.000 1.134 195 Y CB 0.565 39.075 38.460 0.084 0.000 1.166 195 Y HN 0.544 nan 8.280 nan 0.000 0.464 196 I N 7.518 127.935 120.570 -0.255 0.000 2.509 196 I HA 0.588 4.760 4.170 0.003 0.000 0.293 196 I C -0.865 175.158 176.117 -0.156 0.000 1.020 196 I CA -1.208 60.045 61.300 -0.078 0.000 1.088 196 I CB 1.757 39.704 38.000 -0.088 0.000 1.267 196 I HN 0.417 nan 8.210 nan 0.000 0.430 197 V N 2.928 122.875 119.914 0.054 0.000 3.141 197 V HA 0.650 4.772 4.120 0.003 0.000 0.312 197 V C -0.639 175.594 176.094 0.231 0.000 1.157 197 V CA -0.956 61.412 62.300 0.113 0.000 1.041 197 V CB 2.375 34.309 31.823 0.185 0.000 1.071 197 V HN 0.696 nan 8.190 nan 0.000 0.441 198 M N 2.482 122.178 119.600 0.160 0.000 2.336 198 M HA 0.653 5.135 4.480 0.003 0.000 0.342 198 M C -1.093 175.381 176.300 0.290 0.000 1.128 198 M CA -0.275 55.105 55.300 0.132 0.000 1.016 198 M CB 1.868 34.261 32.600 -0.345 0.000 1.665 198 M HN 0.586 nan 8.290 nan 0.000 0.445 199 I N 2.432 123.298 120.570 0.494 0.000 2.689 199 I HA 0.429 4.600 4.170 0.003 0.000 0.299 199 I C -0.470 175.919 176.117 0.453 0.000 1.059 199 I CA -0.657 60.947 61.300 0.508 0.000 1.055 199 I CB 2.255 40.370 38.000 0.192 0.000 1.243 199 I HN 0.628 nan 8.210 nan 0.000 0.425 200 N N 3.835 122.665 118.700 0.217 0.000 2.701 200 N HA 0.393 5.135 4.740 0.003 0.000 0.258 200 N C -0.123 175.425 175.510 0.063 0.000 1.262 200 N CA 0.750 53.769 53.050 -0.053 0.000 0.780 200 N CB 1.194 39.367 38.487 -0.524 0.000 1.380 200 N HN 0.957 nan 8.380 nan 0.000 0.548 201 G N 3.398 112.317 108.800 0.199 0.000 2.561 201 G HA2 -0.365 3.596 3.960 0.003 0.000 0.289 201 G HA3 -0.365 3.596 3.960 0.003 0.000 0.289 201 G C 0.509 175.487 174.900 0.131 0.000 1.169 201 G CA 0.677 45.911 45.100 0.224 0.000 0.980 201 G HN 0.623 nan 8.290 nan 0.000 0.550 202 D N 1.454 121.909 120.400 0.092 0.000 2.348 202 D HA 0.002 4.644 4.640 0.003 0.000 0.216 202 D C 1.200 177.583 176.300 0.138 0.000 0.970 202 D CA 0.751 54.807 54.000 0.093 0.000 0.889 202 D CB -0.017 40.817 40.800 0.057 0.000 0.912 202 D HN 0.632 nan 8.370 nan 0.000 0.524 203 R N 0.023 120.604 120.500 0.135 0.000 2.474 203 R HA 0.465 4.807 4.340 0.003 0.000 0.295 203 R C -0.863 175.674 176.300 0.394 0.000 0.980 203 R CA -0.783 55.429 56.100 0.187 0.000 0.934 203 R CB 1.248 31.607 30.300 0.099 0.000 1.101 203 R HN 0.161 nan 8.270 nan 0.000 0.469 204 Y N -1.760 118.688 120.300 0.246 0.000 2.534 204 Y HA 0.678 5.229 4.550 0.002 0.000 0.345 204 Y C -1.544 174.446 175.900 0.151 0.000 1.031 204 Y CA -1.217 57.032 58.100 0.249 0.000 1.022 204 Y CB 1.444 39.992 38.460 0.147 0.000 1.292 204 Y HN 0.199 nan 8.280 nan 0.000 0.459 205 V N 3.923 123.905 119.914 0.113 0.000 2.577 205 V HA 0.514 4.636 4.120 0.003 0.000 0.303 205 V C -2.573 173.550 176.094 0.049 0.000 1.042 205 V CA -2.054 60.209 62.300 -0.062 0.000 0.872 205 V CB 2.061 33.747 31.823 -0.228 0.000 0.998 205 V HN 0.693 nan 8.190 nan 0.000 0.423 206 P HA 0.424 nan 4.420 nan 0.000 0.275 206 P C -0.781 176.485 177.300 -0.057 0.000 1.228 206 P CA -0.174 62.938 63.100 0.020 0.000 0.786 206 P CB 0.788 32.543 31.700 0.091 0.000 0.927 207 L N 3.251 124.391 121.223 -0.137 0.000 2.304 207 L HA 0.546 4.887 4.340 0.003 0.000 0.268 207 L C -2.141 174.631 176.870 -0.163 0.000 1.010 207 L CA -2.705 52.072 54.840 -0.104 0.000 0.813 207 L CB 1.023 43.035 42.059 -0.078 0.000 1.315 207 L HN 0.158 nan 8.230 nan 0.000 0.445 208 P HA -0.023 nan 4.420 nan 0.000 0.264 208 P C -0.524 176.689 177.300 -0.144 0.000 1.179 208 P CA -0.006 63.030 63.100 -0.107 0.000 0.763 208 P CB 0.297 31.944 31.700 -0.087 0.000 0.806 209 T N -0.327 114.173 114.554 -0.091 0.000 2.828 209 T HA 0.594 4.945 4.350 0.003 0.000 0.290 209 T C 0.058 174.680 174.700 -0.131 0.000 1.019 209 T CA -0.423 61.635 62.100 -0.071 0.000 1.031 209 T CB 0.415 69.304 68.868 0.036 0.000 1.001 209 T HN 0.528 nan 8.240 nan 0.000 0.531 210 S N -0.020 115.577 115.700 -0.170 0.000 2.595 210 S HA 0.477 4.949 4.470 0.003 0.000 0.270 210 S C -1.639 172.757 174.600 -0.341 0.000 1.145 210 S CA -1.136 56.879 58.200 -0.308 0.000 0.825 210 S CB 1.742 64.775 63.200 -0.278 0.000 1.107 210 S HN 1.095 nan 8.310 nan 0.000 0.461 211 Q N 0.667 120.138 119.800 -0.547 0.000 2.304 211 Q HA 0.500 4.842 4.340 0.003 0.000 0.270 211 Q C -1.925 173.915 176.000 -0.267 0.000 1.035 211 Q CA -0.436 55.133 55.803 -0.390 0.000 0.781 211 Q CB 1.861 30.366 28.738 -0.388 0.000 1.261 211 Q HN 0.760 nan 8.270 nan 0.000 0.444 212 D N 0.930 121.234 120.400 -0.161 0.000 2.387 212 D HA 0.333 4.975 4.640 0.003 0.000 0.255 212 D C -1.362 174.847 176.300 -0.151 0.000 1.081 212 D CA -0.122 53.868 54.000 -0.017 0.000 0.994 212 D CB 0.920 41.731 40.800 0.019 0.000 1.127 212 D HN 0.590 nan 8.370 nan 0.000 0.513 213 H N 0.916 120.044 119.070 0.097 0.000 2.991 213 H HA 0.295 4.852 4.556 0.003 0.000 0.304 213 H C 0.511 175.911 175.328 0.119 0.000 1.040 213 H CA -0.626 55.493 56.048 0.117 0.000 1.410 213 H CB 1.664 31.507 29.762 0.135 0.000 1.529 213 H HN 0.129 nan 8.280 nan 0.000 0.509 214 K N 1.313 121.815 120.400 0.170 0.000 2.116 214 K HA 0.078 4.400 4.320 0.003 0.000 0.203 214 K C 0.783 177.474 176.600 0.152 0.000 1.052 214 K CA 0.460 56.838 56.287 0.152 0.000 0.952 214 K CB 0.289 32.858 32.500 0.115 0.000 0.729 214 K HN 0.360 nan 8.250 nan 0.000 0.446 215 R N 1.341 121.932 120.500 0.151 0.000 2.694 215 R HA -0.005 4.337 4.340 0.003 0.000 0.268 215 R C 1.599 177.995 176.300 0.159 0.000 1.061 215 R CA -0.116 56.063 56.100 0.131 0.000 1.133 215 R CB 0.155 30.528 30.300 0.121 0.000 1.020 215 R HN 0.035 nan 8.270 nan 0.000 0.475 216 L N 1.904 123.205 121.223 0.130 0.000 2.093 216 L HA 0.005 4.346 4.340 0.003 0.000 0.208 216 L C 0.477 177.511 176.870 0.273 0.000 1.085 216 L CA 1.759 56.710 54.840 0.185 0.000 0.755 216 L CB 0.037 42.136 42.059 0.067 0.000 0.904 216 L HN 0.379 nan 8.230 nan 0.000 0.435 217 L N -0.780 120.548 121.223 0.175 0.000 2.332 217 L HA 0.354 4.696 4.340 0.003 0.000 0.269 217 L C -0.130 176.822 176.870 0.136 0.000 1.016 217 L CA -1.355 53.590 54.840 0.176 0.000 0.809 217 L CB 0.582 42.699 42.059 0.096 0.000 1.280 217 L HN -0.132 nan 8.230 nan 0.000 0.447 218 D N 0.776 121.239 120.400 0.106 0.000 2.390 218 D HA -0.023 4.618 4.640 0.003 0.000 0.236 218 D C 0.303 176.650 176.300 0.077 0.000 1.189 218 D CA 0.448 54.494 54.000 0.076 0.000 0.887 218 D CB 0.360 41.179 40.800 0.032 0.000 1.198 218 D HN 0.558 nan 8.370 nan 0.000 0.444 219 E N 0.384 120.634 120.200 0.083 0.000 2.440 219 E HA -0.245 4.106 4.350 0.003 0.000 0.246 219 E C -0.842 175.812 176.600 0.090 0.000 1.165 219 E CA 0.478 56.927 56.400 0.081 0.000 0.726 219 E CB -1.100 28.633 29.700 0.054 0.000 1.271 219 E HN 0.482 nan 8.360 nan 0.000 0.397 220 D N -0.795 119.675 120.400 0.116 0.000 2.689 220 D HA -0.191 4.451 4.640 0.003 0.000 0.237 220 D C -0.001 176.355 176.300 0.093 0.000 1.148 220 D CA 1.585 55.657 54.000 0.119 0.000 0.656 220 D CB -0.637 40.234 40.800 0.119 0.000 1.050 220 D HN 0.450 nan 8.370 nan 0.000 0.426 221 K N -0.378 120.071 120.400 0.082 0.000 2.306 221 K HA 0.708 5.030 4.320 0.003 0.000 0.236 221 K C 0.850 177.482 176.600 0.053 0.000 1.013 221 K CA -0.246 56.076 56.287 0.058 0.000 0.857 221 K CB 1.903 34.429 32.500 0.043 0.000 1.214 221 K HN 0.204 nan 8.250 nan 0.000 0.449 222 G N 1.111 109.928 108.800 0.028 0.000 2.796 222 G HA2 -0.156 3.805 3.960 0.003 0.000 0.571 222 G HA3 -0.156 3.805 3.960 0.003 0.000 0.571 222 G C -2.765 172.145 174.900 0.017 0.000 1.370 222 G CA -0.998 44.110 45.100 0.013 0.000 0.856 222 G HN 0.442 nan 8.290 nan 0.000 0.538 223 P HA 0.174 nan 4.420 nan 0.000 0.274 223 P C -0.013 177.292 177.300 0.008 0.000 1.256 223 P CA -0.562 62.537 63.100 -0.002 0.000 0.795 223 P CB 0.590 32.273 31.700 -0.029 0.000 1.038 224 N N -0.251 118.461 118.700 0.020 0.000 2.508 224 N HA 0.124 4.865 4.740 0.003 0.000 0.264 224 N C -0.152 175.353 175.510 -0.008 0.000 1.216 224 N CA 0.262 53.334 53.050 0.037 0.000 0.943 224 N CB 0.567 39.090 38.487 0.059 0.000 1.113 224 N HN 0.544 nan 8.380 nan 0.000 0.447 225 T N -1.215 113.357 114.554 0.030 0.000 2.716 225 T HA 0.420 4.772 4.350 0.003 0.000 0.286 225 T C 1.097 175.871 174.700 0.123 0.000 1.052 225 T CA -0.385 61.722 62.100 0.012 0.000 1.024 225 T CB 0.929 69.844 68.868 0.079 0.000 1.349 225 T HN 0.357 nan 8.240 nan 0.000 0.525 226 G N -0.921 108.014 108.800 0.224 0.000 2.598 226 G HA2 0.466 4.427 3.960 0.003 0.000 0.215 226 G HA3 0.466 4.427 3.960 0.003 0.000 0.215 226 G C 0.865 175.871 174.900 0.177 0.000 1.131 226 G CA 0.075 45.292 45.100 0.195 0.000 0.785 226 G HN 1.730 nan 8.290 nan 0.000 0.539 227 G N -0.564 108.360 108.800 0.206 0.000 2.677 227 G HA2 0.124 4.086 3.960 0.003 0.000 0.321 227 G HA3 0.124 4.086 3.960 0.003 0.000 0.321 227 G C 0.118 175.132 174.900 0.190 0.000 1.449 227 G CA -0.529 44.676 45.100 0.175 0.000 1.064 227 G HN -0.053 nan 8.290 nan 0.000 0.627 228 M N 0.926 120.652 119.600 0.210 0.000 2.428 228 M HA 0.346 4.828 4.480 0.003 0.000 0.239 228 M C 1.087 177.461 176.300 0.123 0.000 1.121 228 M CA 0.910 56.323 55.300 0.189 0.000 1.019 228 M CB 0.048 32.779 32.600 0.218 0.000 1.485 228 M HN 1.747 nan 8.290 nan 0.000 0.484 229 G N 0.144 109.029 108.800 0.141 0.000 2.376 229 G HA2 0.535 4.496 3.960 0.003 0.000 0.302 229 G HA3 0.535 4.496 3.960 0.003 0.000 0.302 229 G C -2.122 172.916 174.900 0.230 0.000 1.586 229 G CA -0.319 44.837 45.100 0.095 0.000 0.907 229 G HN 0.364 nan 8.290 nan 0.000 0.655 230 A N 0.004 122.917 122.820 0.155 0.000 2.606 230 A HA 1.021 5.343 4.320 0.003 0.000 0.293 230 A C -1.176 176.503 177.584 0.158 0.000 1.082 230 A CA -0.435 51.699 52.037 0.161 0.000 0.685 230 A CB 1.482 20.479 19.000 -0.005 0.000 1.284 230 A HN 2.295 nan 8.150 nan 0.000 0.408 231 Y N -1.078 119.259 120.300 0.062 0.000 2.609 231 Y HA 0.886 5.438 4.550 0.003 0.000 0.342 231 Y C -0.370 175.561 175.900 0.052 0.000 1.058 231 Y CA -0.799 57.329 58.100 0.045 0.000 1.055 231 Y CB 1.530 40.021 38.460 0.052 0.000 1.292 231 Y HN 1.029 nan 8.280 nan 0.000 0.476 232 S N 2.977 118.758 115.700 0.135 0.000 2.546 232 S HA 0.674 5.146 4.470 0.003 0.000 0.272 232 S C -3.202 171.529 174.600 0.218 0.000 1.140 232 S CA -1.463 56.769 58.200 0.054 0.000 0.920 232 S CB 2.066 65.243 63.200 -0.038 0.000 1.083 232 S HN 0.649 nan 8.310 nan 0.000 0.476 233 P HA 0.309 nan 4.420 nan 0.000 0.281 233 P C -0.847 176.562 177.300 0.182 0.000 1.281 233 P CA -0.354 62.783 63.100 0.062 0.000 0.811 233 P CB 0.983 32.679 31.700 -0.007 0.000 1.154 234 T N 0.471 115.046 114.554 0.035 0.000 2.779 234 T HA 0.363 4.714 4.350 0.003 0.000 0.280 234 T C -1.569 173.165 174.700 0.058 0.000 0.987 234 T CA -2.494 59.654 62.100 0.080 0.000 0.966 234 T CB 0.610 69.372 68.868 -0.177 0.000 0.933 234 T HN 0.252 nan 8.240 nan 0.000 0.442 235 P HA -0.004 nan 4.420 nan 0.000 0.230 235 P C 1.521 178.588 177.300 -0.388 0.000 1.158 235 P CA 0.418 63.473 63.100 -0.076 0.000 0.769 235 P CB 0.112 31.831 31.700 0.031 0.000 0.807 236 V N 0.374 120.040 119.914 -0.412 0.000 2.594 236 V HA -0.133 3.988 4.120 0.003 0.000 0.253 236 V C 1.712 177.653 176.094 -0.254 0.000 1.069 236 V CA 1.287 63.292 62.300 -0.490 0.000 1.082 236 V CB -0.680 31.009 31.823 -0.223 0.000 0.680 236 V HN 0.085 nan 8.190 nan 0.000 0.469 237 I N 2.517 123.003 120.570 -0.141 0.000 2.377 237 I HA 0.229 4.400 4.170 0.003 0.000 0.282 237 I C 0.174 176.264 176.117 -0.044 0.000 1.091 237 I CA -0.465 60.795 61.300 -0.067 0.000 1.207 237 I CB 0.263 38.267 38.000 0.007 0.000 1.429 237 I HN 0.377 nan 8.210 nan 0.000 0.491 238 N N 4.225 122.891 118.700 -0.056 0.000 2.418 238 N HA 0.057 4.798 4.740 0.003 0.000 0.283 238 N C 0.819 176.328 175.510 -0.002 0.000 1.267 238 N CA -0.456 52.583 53.050 -0.019 0.000 0.975 238 N CB 0.608 39.087 38.487 -0.014 0.000 1.167 238 N HN 0.443 nan 8.380 nan 0.000 0.581 239 E N -0.823 119.385 120.200 0.013 0.000 2.077 239 E HA -0.252 4.099 4.350 0.003 0.000 0.193 239 E C 1.143 177.746 176.600 0.004 0.000 0.989 239 E CA 0.935 57.345 56.400 0.017 0.000 0.800 239 E CB 0.006 29.721 29.700 0.025 0.000 0.746 239 E HN 0.583 nan 8.360 nan 0.000 0.452 240 E N 0.376 120.578 120.200 0.004 0.000 2.070 240 E HA -0.171 4.180 4.350 0.003 0.000 0.197 240 E C 2.086 178.675 176.600 -0.019 0.000 1.004 240 E CA 1.287 57.686 56.400 -0.001 0.000 0.805 240 E CB -0.213 29.490 29.700 0.006 0.000 0.744 240 E HN 0.212 nan 8.360 nan 0.000 0.451 241 V N 0.780 120.676 119.914 -0.030 0.000 2.379 241 V HA -0.183 3.938 4.120 0.003 0.000 0.245 241 V C 2.544 178.580 176.094 -0.098 0.000 1.044 241 V CA 1.992 64.258 62.300 -0.057 0.000 1.036 241 V CB -0.538 31.249 31.823 -0.060 0.000 0.664 241 V HN 0.317 nan 8.190 nan 0.000 0.453 242 E N 0.520 120.666 120.200 -0.090 0.000 2.110 242 E HA -0.292 4.060 4.350 0.003 0.000 0.193 242 E C 2.273 178.793 176.600 -0.132 0.000 0.988 242 E CA 1.565 57.872 56.400 -0.154 0.000 0.804 242 E CB -0.090 29.595 29.700 -0.025 0.000 0.745 242 E HN 0.558 nan 8.360 nan 0.000 0.458 243 K N 0.274 120.644 120.400 -0.051 0.000 2.057 243 K HA -0.150 4.171 4.320 0.003 0.000 0.207 243 K C 2.241 178.818 176.600 -0.038 0.000 1.049 243 K CA 1.303 57.579 56.287 -0.019 0.000 0.931 243 K CB 0.062 32.563 32.500 0.002 0.000 0.714 243 K HN 0.039 nan 8.250 nan 0.000 0.440 244 R N 0.171 120.638 120.500 -0.056 0.000 2.092 244 R HA -0.043 4.298 4.340 0.003 0.000 0.231 244 R C 2.330 178.579 176.300 -0.084 0.000 1.119 244 R CA 1.353 57.421 56.100 -0.053 0.000 0.970 244 R CB -0.281 29.991 30.300 -0.046 0.000 0.864 244 R HN 0.247 nan 8.270 nan 0.000 0.440 245 I N 0.589 121.063 120.570 -0.160 0.000 2.179 245 I HA -0.280 3.891 4.170 0.003 0.000 0.242 245 I C 2.399 178.401 176.117 -0.192 0.000 1.088 245 I CA 1.451 62.612 61.300 -0.231 0.000 1.357 245 I CB -0.225 37.472 38.000 -0.504 0.000 1.051 245 I HN 0.120 nan 8.210 nan 0.000 0.409 246 R N 0.587 120.985 120.500 -0.170 0.000 2.075 246 R HA -0.143 4.198 4.340 0.003 0.000 0.232 246 R C 2.125 178.418 176.300 -0.011 0.000 1.126 246 R CA 1.389 57.464 56.100 -0.041 0.000 0.963 246 R CB -0.271 30.102 30.300 0.120 0.000 0.858 246 R HN 0.497 nan 8.270 nan 0.000 0.435 247 E N 0.500 120.699 120.200 -0.002 0.000 2.060 247 E HA -0.114 4.238 4.350 0.003 0.000 0.189 247 E C 1.691 178.291 176.600 -0.000 0.000 0.974 247 E CA 0.807 57.215 56.400 0.014 0.000 0.808 247 E CB 0.139 29.850 29.700 0.019 0.000 0.768 247 E HN 0.403 nan 8.360 nan 0.000 0.453 248 E N -0.009 120.185 120.200 -0.011 0.000 2.371 248 E HA 0.026 4.377 4.350 0.003 0.000 0.194 248 E C 1.565 178.174 176.600 0.015 0.000 1.012 248 E CA 0.444 56.844 56.400 -0.000 0.000 0.860 248 E CB 0.431 30.127 29.700 -0.007 0.000 0.811 248 E HN 0.245 nan 8.360 nan 0.000 0.502 249 I N -1.093 119.479 120.570 0.004 0.000 3.632 249 I HA -0.076 4.095 4.170 0.003 0.000 0.246 249 I C 1.964 178.094 176.117 0.021 0.000 1.125 249 I CA 0.093 61.427 61.300 0.057 0.000 1.519 249 I CB -0.085 37.956 38.000 0.068 0.000 1.555 249 I HN -0.133 nan 8.210 nan 0.000 0.452 250 V N 1.271 121.145 119.914 -0.066 0.000 2.255 250 V HA -0.300 3.822 4.120 0.003 0.000 0.247 250 V C 2.293 178.234 176.094 -0.254 0.000 1.051 250 V CA 2.216 64.386 62.300 -0.217 0.000 1.018 250 V CB -0.759 30.815 31.823 -0.415 0.000 0.641 250 V HN 0.393 nan 8.190 nan 0.000 0.445 251 E N -0.487 119.600 120.200 -0.188 0.000 2.153 251 E HA -0.178 4.174 4.350 0.003 0.000 0.194 251 E C 2.463 179.030 176.600 -0.055 0.000 0.988 251 E CA 0.912 57.260 56.400 -0.087 0.000 0.811 251 E CB -0.121 29.588 29.700 0.016 0.000 0.746 251 E HN 0.508 nan 8.360 nan 0.000 0.466 252 R N -0.055 120.422 120.500 -0.037 0.000 2.148 252 R HA -0.036 4.306 4.340 0.003 0.000 0.223 252 R C 2.278 178.542 176.300 -0.060 0.000 1.088 252 R CA 0.568 56.651 56.100 -0.029 0.000 0.985 252 R CB -0.032 30.279 30.300 0.018 0.000 0.880 252 R HN 0.056 nan 8.270 nan 0.000 0.451 253 V N 1.402 121.304 119.914 -0.020 0.000 2.358 253 V HA -0.221 3.901 4.120 0.003 0.000 0.246 253 V C 2.210 178.276 176.094 -0.047 0.000 1.047 253 V CA 1.630 63.953 62.300 0.039 0.000 1.035 253 V CB -0.268 31.448 31.823 -0.178 0.000 0.658 253 V HN 0.258 nan 8.190 nan 0.000 0.452 254 I N -0.233 120.267 120.570 -0.117 0.000 2.179 254 I HA -0.287 3.885 4.170 0.003 0.000 0.242 254 I C 2.583 178.651 176.117 -0.082 0.000 1.088 254 I CA 1.844 63.089 61.300 -0.091 0.000 1.357 254 I CB -0.432 37.540 38.000 -0.046 0.000 1.051 254 I HN 0.275 nan 8.210 nan 0.000 0.409 255 K N 1.076 121.410 120.400 -0.110 0.000 2.057 255 K HA -0.162 4.160 4.320 0.003 0.000 0.207 255 K C 2.127 178.518 176.600 -0.350 0.000 1.049 255 K CA 1.640 57.837 56.287 -0.150 0.000 0.931 255 K CB -0.367 32.068 32.500 -0.108 0.000 0.714 255 K HN 0.385 nan 8.250 nan 0.000 0.440 256 G N 1.338 109.753 108.800 -0.641 0.000 2.418 256 G HA2 -0.230 3.732 3.960 0.003 0.000 0.217 256 G HA3 -0.230 3.732 3.960 0.003 0.000 0.217 256 G C 1.505 176.163 174.900 -0.403 0.000 1.158 256 G CA 0.713 44.932 45.100 -1.469 0.000 0.771 256 G HN 0.215 nan 8.290 nan 0.000 0.545 257 L N 0.071 121.295 121.223 0.002 0.000 2.083 257 L HA -0.046 4.296 4.340 0.003 0.000 0.209 257 L C 2.806 179.698 176.870 0.036 0.000 1.083 257 L CA 1.548 56.432 54.840 0.074 0.000 0.752 257 L CB -0.297 41.775 42.059 0.021 0.000 0.899 257 L HN 0.231 nan 8.230 nan 0.000 0.433 258 K N -0.063 120.326 120.400 -0.017 0.000 2.057 258 K HA -0.186 4.136 4.320 0.003 0.000 0.207 258 K C 2.036 178.641 176.600 0.009 0.000 1.049 258 K CA 1.221 57.511 56.287 0.005 0.000 0.931 258 K CB 0.127 32.622 32.500 -0.009 0.000 0.714 258 K HN 0.182 nan 8.250 nan 0.000 0.440 259 E N 0.735 120.917 120.200 -0.030 0.000 2.150 259 E HA -0.152 4.200 4.350 0.003 0.000 0.193 259 E C 1.725 178.385 176.600 0.100 0.000 0.985 259 E CA 0.913 57.337 56.400 0.041 0.000 0.814 259 E CB 0.036 29.789 29.700 0.087 0.000 0.752 259 E HN 0.360 nan 8.360 nan 0.000 0.466 260 E N -0.305 119.965 120.200 0.117 0.000 2.427 260 E HA 0.013 4.364 4.350 0.003 0.000 0.196 260 E C 1.083 177.761 176.600 0.130 0.000 1.028 260 E CA 0.661 57.163 56.400 0.171 0.000 0.864 260 E CB 0.128 29.984 29.700 0.259 0.000 0.813 260 E HN 0.360 nan 8.360 nan 0.000 0.514 261 G N 1.800 110.659 108.800 0.098 0.000 2.160 261 G HA2 -0.290 3.671 3.960 0.003 0.000 0.251 261 G HA3 -0.290 3.671 3.960 0.003 0.000 0.251 261 G C 0.220 175.179 174.900 0.099 0.000 1.008 261 G CA 0.267 45.417 45.100 0.083 0.000 0.724 261 G HN 0.257 nan 8.290 nan 0.000 0.514 262 I N 0.441 121.082 120.570 0.118 0.000 2.321 262 I HA 0.354 4.525 4.170 0.003 0.000 0.291 262 I C 0.313 176.524 176.117 0.157 0.000 0.998 262 I CA -1.326 60.047 61.300 0.123 0.000 1.227 262 I CB 0.995 39.067 38.000 0.120 0.000 1.368 262 I HN 0.150 nan 8.210 nan 0.000 0.466 263 Y N 8.226 128.530 120.300 0.006 0.000 2.336 263 Y HA 0.266 4.818 4.550 0.003 0.000 0.335 263 Y C -1.418 174.482 175.900 -0.001 0.000 1.046 263 Y CA -0.801 57.296 58.100 -0.006 0.000 1.198 263 Y CB 0.434 38.867 38.460 -0.044 0.000 1.182 263 Y HN 0.427 nan 8.280 nan 0.000 0.502 264 Y N 7.406 127.404 120.300 -0.504 0.000 2.350 264 Y HA 0.584 5.136 4.550 0.003 0.000 0.338 264 Y C -0.923 174.553 175.900 -0.707 0.000 0.961 264 Y CA -0.965 56.801 58.100 -0.556 0.000 1.100 264 Y CB 0.924 39.210 38.460 -0.290 0.000 1.179 264 Y HN 0.720 nan 8.280 nan 0.000 0.454 265 R N 4.588 124.598 120.500 -0.816 0.000 2.538 265 R HA 0.714 5.055 4.340 0.003 0.000 0.292 265 R C -0.879 174.976 176.300 -0.742 0.000 1.008 265 R CA -0.036 55.718 56.100 -0.576 0.000 0.896 265 R CB 1.529 31.454 30.300 -0.625 0.000 1.187 265 R HN 0.967 nan 8.270 nan 0.000 0.440 266 G N 2.483 110.923 108.800 -0.600 0.000 2.320 266 G HA2 0.051 4.013 3.960 0.003 0.000 0.274 266 G HA3 0.051 4.013 3.960 0.003 0.000 0.274 266 G C -1.665 173.110 174.900 -0.208 0.000 1.324 266 G CA -0.952 43.567 45.100 -0.968 0.000 0.957 266 G HN 0.276 nan 8.290 nan 0.000 0.481 267 F N -0.229 119.828 119.950 0.179 0.000 2.371 267 F HA 0.767 5.296 4.527 0.003 0.000 0.329 267 F C 0.433 176.393 175.800 0.266 0.000 1.107 267 F CA -0.706 57.462 58.000 0.279 0.000 1.137 267 F CB 1.754 40.913 39.000 0.266 0.000 1.214 267 F HN 0.394 nan 8.300 nan 0.000 0.536 268 L N 4.242 125.699 121.223 0.389 0.000 2.415 268 L HA 0.381 4.722 4.340 0.003 0.000 0.268 268 L C -1.797 175.237 176.870 0.273 0.000 0.984 268 L CA -0.738 54.230 54.840 0.214 0.000 0.853 268 L CB 0.818 42.819 42.059 -0.096 0.000 1.215 268 L HN 0.487 nan 8.230 nan 0.000 0.419 269 Y N 5.317 125.712 120.300 0.159 0.000 2.369 269 Y HA 0.787 5.338 4.550 0.002 0.000 0.337 269 Y C -0.548 175.467 175.900 0.192 0.000 0.961 269 Y CA -1.632 56.547 58.100 0.131 0.000 1.186 269 Y CB 1.157 39.663 38.460 0.076 0.000 1.139 269 Y HN 0.744 nan 8.280 nan 0.000 0.494 270 A N 5.025 128.051 122.820 0.344 0.000 2.279 270 A HA 0.592 4.914 4.320 0.003 0.000 0.306 270 A C 0.553 178.179 177.584 0.069 0.000 1.300 270 A CA -0.153 52.000 52.037 0.193 0.000 0.925 270 A CB -0.400 18.789 19.000 0.315 0.000 1.152 270 A HN 1.147 nan 8.150 nan 0.000 0.544 271 G N 2.567 111.222 108.800 -0.240 0.000 2.372 271 G HA2 0.497 4.459 3.960 0.003 0.000 0.286 271 G HA3 0.497 4.459 3.960 0.003 0.000 0.286 271 G C -0.261 174.602 174.900 -0.061 0.000 1.153 271 G CA -0.172 44.858 45.100 -0.116 0.000 0.985 271 G HN 0.681 nan 8.290 nan 0.000 0.429 272 L N 1.782 123.018 121.223 0.022 0.000 2.319 272 L HA 0.694 5.036 4.340 0.003 0.000 0.267 272 L C -0.145 176.709 176.870 -0.028 0.000 1.011 272 L CA -1.245 53.584 54.840 -0.017 0.000 0.818 272 L CB 2.350 44.415 42.059 0.011 0.000 1.316 272 L HN 0.426 nan 8.230 nan 0.000 0.432 273 M N 2.696 122.265 119.600 -0.052 0.000 2.142 273 M HA 0.462 4.944 4.480 0.003 0.000 0.299 273 M C -1.229 175.042 176.300 -0.050 0.000 0.960 273 M CA -0.336 54.929 55.300 -0.059 0.000 0.920 273 M CB 1.184 33.726 32.600 -0.096 0.000 1.541 273 M HN 0.230 nan 8.290 nan 0.000 0.429 274 I N 5.201 125.751 120.570 -0.034 0.000 2.294 274 I HA 0.233 4.405 4.170 0.003 0.000 0.295 274 I C 0.595 176.701 176.117 -0.018 0.000 1.098 274 I CA 0.020 61.305 61.300 -0.026 0.000 1.277 274 I CB -0.503 37.485 38.000 -0.020 0.000 1.434 274 I HN 0.790 nan 8.210 nan 0.000 0.498 275 T N 2.636 117.175 114.554 -0.025 0.000 2.897 275 T HA 0.365 4.716 4.350 0.003 0.000 0.278 275 T C 1.198 175.896 174.700 -0.003 0.000 0.981 275 T CA -0.784 61.303 62.100 -0.020 0.000 0.973 275 T CB 1.659 70.507 68.868 -0.034 0.000 1.092 275 T HN 0.663 nan 8.240 nan 0.000 0.543 276 K N -0.023 120.379 120.400 0.003 0.000 2.283 276 K HA -0.041 4.281 4.320 0.003 0.000 0.202 276 K C 1.318 177.921 176.600 0.006 0.000 1.048 276 K CA 1.166 57.460 56.287 0.012 0.000 0.948 276 K CB -0.151 32.359 32.500 0.015 0.000 0.742 276 K HN 0.506 nan 8.250 nan 0.000 0.458 277 E N 0.822 121.021 120.200 -0.001 0.000 2.427 277 E HA 0.127 4.478 4.350 0.003 0.000 0.196 277 E C 0.530 177.126 176.600 -0.007 0.000 1.028 277 E CA 0.793 57.191 56.400 -0.003 0.000 0.864 277 E CB 0.623 30.320 29.700 -0.005 0.000 0.813 277 E HN 0.576 nan 8.360 nan 0.000 0.514 278 G N 0.182 108.976 108.800 -0.011 0.000 2.371 278 G HA2 -0.071 3.891 3.960 0.003 0.000 0.663 278 G HA3 -0.071 3.891 3.960 0.003 0.000 0.663 278 G C -2.905 171.979 174.900 -0.027 0.000 1.311 278 G CA -0.841 44.249 45.100 -0.017 0.000 0.985 278 G HN -0.094 nan 8.290 nan 0.000 0.566 279 P HA 0.357 nan 4.420 nan 0.000 0.276 279 P C -0.831 176.442 177.300 -0.045 0.000 1.235 279 P CA 0.298 63.370 63.100 -0.046 0.000 0.772 279 P CB 1.026 32.689 31.700 -0.063 0.000 0.871 280 K N 1.774 122.142 120.400 -0.054 0.000 2.371 280 K HA 0.423 4.745 4.320 0.003 0.000 0.251 280 K C -0.740 175.800 176.600 -0.099 0.000 0.934 280 K CA -1.183 55.066 56.287 -0.065 0.000 0.798 280 K CB 2.366 34.830 32.500 -0.059 0.000 1.204 280 K HN 0.150 nan 8.250 nan 0.000 0.427 281 V N 4.908 124.735 119.914 -0.145 0.000 2.470 281 V HA 0.042 4.164 4.120 0.003 0.000 0.276 281 V C 1.385 177.326 176.094 -0.255 0.000 1.040 281 V CA 0.020 62.162 62.300 -0.264 0.000 1.008 281 V CB 0.403 31.921 31.823 -0.509 0.000 0.990 281 V HN 0.744 nan 8.190 nan 0.000 0.477 282 L N 3.356 124.447 121.223 -0.220 0.000 2.162 282 L HA 0.211 4.552 4.340 0.003 0.000 0.205 282 L C 0.978 177.719 176.870 -0.215 0.000 1.086 282 L CA 0.852 55.592 54.840 -0.167 0.000 0.778 282 L CB 0.087 42.079 42.059 -0.111 0.000 0.928 282 L HN 0.885 nan 8.230 nan 0.000 0.446 283 E N -1.096 118.916 120.200 -0.313 0.000 2.403 283 E HA 0.182 4.534 4.350 0.003 0.000 0.280 283 E C -1.829 174.533 176.600 -0.398 0.000 1.101 283 E CA -0.632 55.571 56.400 -0.327 0.000 0.856 283 E CB 0.993 30.588 29.700 -0.175 0.000 1.303 283 E HN -0.227 nan 8.360 nan 0.000 0.441 284 F N 1.044 120.916 119.950 -0.131 0.000 2.443 284 F HA 0.488 5.017 4.527 0.003 0.000 0.335 284 F C 0.440 176.139 175.800 -0.169 0.000 1.104 284 F CA -0.694 57.217 58.000 -0.148 0.000 1.013 284 F CB 1.510 40.461 39.000 -0.082 0.000 1.136 284 F HN 0.235 nan 8.300 nan 0.000 0.470 285 N N 1.877 120.581 118.700 0.007 0.000 2.448 285 N HA 0.246 4.988 4.740 0.003 0.000 0.279 285 N C -0.252 175.337 175.510 0.131 0.000 1.025 285 N CA -0.318 52.724 53.050 -0.013 0.000 0.898 285 N CB 2.568 40.938 38.487 -0.196 0.000 1.303 285 N HN 0.446 nan 8.380 nan 0.000 0.495 286 V N 0.256 120.251 119.914 0.136 0.000 3.292 286 V HA 0.356 4.478 4.120 0.003 0.000 0.372 286 V C -0.156 176.062 176.094 0.208 0.000 1.249 286 V CA 0.047 62.462 62.300 0.191 0.000 1.378 286 V CB -1.617 30.265 31.823 0.098 0.000 1.245 286 V HN 0.595 nan 8.190 nan 0.000 0.467 287 R N -0.991 119.676 120.500 0.279 0.000 2.835 287 R HA 0.601 4.943 4.340 0.003 0.000 0.271 287 R C -1.034 175.408 176.300 0.237 0.000 1.013 287 R CA -1.113 55.184 56.100 0.327 0.000 0.876 287 R CB 0.150 30.571 30.300 0.202 0.000 1.348 287 R HN 0.122 nan 8.270 nan 0.000 0.453 288 L N 0.780 121.987 121.223 -0.027 0.000 2.452 288 L HA 0.512 4.854 4.340 0.003 0.000 0.267 288 L C 1.083 177.897 176.870 -0.093 0.000 1.188 288 L CA 0.082 54.772 54.840 -0.249 0.000 0.821 288 L CB 0.629 42.377 42.059 -0.518 0.000 1.102 288 L HN 0.866 nan 8.230 nan 0.000 0.470 289 G N 0.294 108.930 108.800 -0.275 0.000 2.507 289 G HA2 0.284 4.245 3.960 0.003 0.000 0.271 289 G HA3 0.284 4.245 3.960 0.003 0.000 0.271 289 G C -1.245 173.541 174.900 -0.189 0.000 1.189 289 G CA -0.180 44.770 45.100 -0.250 0.000 0.859 289 G HN 0.598 nan 8.290 nan 0.000 0.542 290 D N 0.223 120.575 120.400 -0.079 0.000 2.696 290 D HA 0.328 4.969 4.640 0.003 0.000 0.251 290 D C -1.902 174.382 176.300 -0.027 0.000 1.188 290 D CA -1.871 52.085 54.000 -0.074 0.000 0.876 290 D CB 2.684 43.463 40.800 -0.035 0.000 1.334 290 D HN 0.111 nan 8.370 nan 0.000 0.540 291 P HA 0.115 nan 4.420 nan 0.000 0.255 291 P C 0.490 177.701 177.300 -0.148 0.000 1.301 291 P CA 0.113 63.162 63.100 -0.086 0.000 0.817 291 P CB 0.738 32.417 31.700 -0.035 0.000 1.259 292 E N 1.232 121.308 120.200 -0.207 0.000 2.085 292 E HA -0.163 4.189 4.350 0.003 0.000 0.194 292 E C 2.295 178.721 176.600 -0.289 0.000 0.994 292 E CA 1.879 58.110 56.400 -0.281 0.000 0.801 292 E CB -0.942 28.486 29.700 -0.454 0.000 0.743 292 E HN 0.247 nan 8.360 nan 0.000 0.453 293 A N 0.524 123.157 122.820 -0.312 0.000 1.940 293 A HA -0.316 4.006 4.320 0.003 0.000 0.219 293 A C 2.020 179.392 177.584 -0.353 0.000 1.176 293 A CA 1.785 53.616 52.037 -0.343 0.000 0.631 293 A CB -0.509 18.285 19.000 -0.343 0.000 0.814 293 A HN 0.157 nan 8.150 nan 0.000 0.446 294 Q N -0.157 119.432 119.800 -0.352 0.000 1.948 294 Q HA -0.117 4.224 4.340 0.003 0.000 0.205 294 Q C -0.292 175.575 176.000 -0.222 0.000 0.992 294 Q CA 2.595 58.154 55.803 -0.405 0.000 0.849 294 Q CB -1.176 27.417 28.738 -0.243 0.000 0.918 294 Q HN 0.570 nan 8.270 nan 0.000 0.421 295 P HA -0.147 nan 4.420 nan 0.000 0.218 295 P C 1.067 178.307 177.300 -0.100 0.000 1.149 295 P CA 1.276 64.313 63.100 -0.106 0.000 0.817 295 P CB -0.010 31.651 31.700 -0.066 0.000 0.785 296 I N -0.344 120.133 120.570 -0.155 0.000 2.127 296 I HA -0.240 3.932 4.170 0.003 0.000 0.241 296 I C 2.639 178.664 176.117 -0.153 0.000 1.075 296 I CA 1.467 62.669 61.300 -0.164 0.000 1.334 296 I CB -0.674 37.185 38.000 -0.235 0.000 1.040 296 I HN -0.147 nan 8.210 nan 0.000 0.405 297 L N -0.440 120.661 121.223 -0.203 0.000 2.201 297 L HA -0.185 4.157 4.340 0.003 0.000 0.212 297 L C 2.536 179.476 176.870 0.117 0.000 1.105 297 L CA 1.028 55.762 54.840 -0.178 0.000 0.775 297 L CB -0.347 41.569 42.059 -0.239 0.000 0.913 297 L HN 0.305 nan 8.230 nan 0.000 0.440 298 M N -0.899 118.791 119.600 0.151 0.000 2.358 298 M HA -0.166 4.316 4.480 0.003 0.000 0.264 298 M C 1.747 178.272 176.300 0.376 0.000 1.064 298 M CA 1.562 57.060 55.300 0.330 0.000 1.093 298 M CB -0.069 32.506 32.600 -0.042 0.000 1.401 298 M HN 0.107 nan 8.290 nan 0.000 0.440 299 R N -0.743 119.866 120.500 0.181 0.000 2.393 299 R HA 0.198 4.540 4.340 0.003 0.000 0.244 299 R C -0.453 175.887 176.300 0.066 0.000 0.920 299 R CA -0.178 56.011 56.100 0.149 0.000 1.076 299 R CB 0.697 31.049 30.300 0.086 0.000 1.119 299 R HN 0.047 nan 8.270 nan 0.000 0.524 300 V N 1.814 121.747 119.914 0.032 0.000 2.353 300 V HA 0.103 4.224 4.120 0.003 0.000 0.264 300 V C 0.867 176.977 176.094 0.026 0.000 1.049 300 V CA -0.024 62.275 62.300 -0.001 0.000 0.896 300 V CB 1.304 33.074 31.823 -0.088 0.000 1.025 300 V HN 0.195 nan 8.190 nan 0.000 0.475 301 K N 2.983 123.401 120.400 0.030 0.000 2.155 301 K HA -0.015 4.306 4.320 0.003 0.000 0.203 301 K C 0.853 177.462 176.600 0.015 0.000 1.052 301 K CA 0.690 56.988 56.287 0.018 0.000 0.948 301 K CB 0.094 32.599 32.500 0.009 0.000 0.728 301 K HN 0.880 nan 8.250 nan 0.000 0.448 302 N N 0.937 119.659 118.700 0.037 0.000 2.347 302 N HA -0.036 4.705 4.740 0.003 0.000 0.253 302 N C -0.394 175.151 175.510 0.058 0.000 1.274 302 N CA -0.774 52.302 53.050 0.043 0.000 0.941 302 N CB 0.371 38.892 38.487 0.058 0.000 1.200 302 N HN -0.149 nan 8.380 nan 0.000 0.514 303 D N 0.074 120.499 120.400 0.042 0.000 2.349 303 D HA -0.067 4.574 4.640 0.003 0.000 0.266 303 D C 0.050 176.410 176.300 0.100 0.000 1.293 303 D CA -0.075 53.950 54.000 0.042 0.000 0.926 303 D CB -0.049 40.754 40.800 0.004 0.000 1.090 303 D HN 0.474 nan 8.370 nan 0.000 0.502 304 F N 4.512 124.437 119.950 -0.041 0.000 2.234 304 F HA -0.143 4.385 4.527 0.003 0.000 0.299 304 F C 1.767 177.551 175.800 -0.028 0.000 1.087 304 F CA 0.612 58.597 58.000 -0.026 0.000 1.340 304 F CB -0.119 38.877 39.000 -0.007 0.000 1.031 304 F HN 0.433 nan 8.300 nan 0.000 0.500 305 L N 0.616 121.821 121.223 -0.031 0.000 2.027 305 L HA -0.156 4.186 4.340 0.003 0.000 0.206 305 L C 2.342 179.086 176.870 -0.210 0.000 1.074 305 L CA 2.157 56.920 54.840 -0.129 0.000 0.745 305 L CB -1.219 40.821 42.059 -0.030 0.000 0.898 305 L HN 0.299 nan 8.230 nan 0.000 0.433 306 E N -1.295 118.826 120.200 -0.133 0.000 2.077 306 E HA -0.216 4.135 4.350 0.003 0.000 0.193 306 E C 1.848 178.361 176.600 -0.144 0.000 0.989 306 E CA 1.734 58.056 56.400 -0.130 0.000 0.800 306 E CB -0.039 29.621 29.700 -0.066 0.000 0.746 306 E HN 0.585 nan 8.360 nan 0.000 0.452 307 T N 1.529 116.001 114.554 -0.137 0.000 2.708 307 T HA -0.146 4.206 4.350 0.003 0.000 0.266 307 T C 1.904 176.478 174.700 -0.211 0.000 1.037 307 T CA 1.188 63.211 62.100 -0.128 0.000 1.146 307 T CB -0.197 68.624 68.868 -0.079 0.000 0.865 307 T HN 0.160 nan 8.240 nan 0.000 0.435 308 L N 0.278 121.237 121.223 -0.440 0.000 2.046 308 L HA -0.042 4.300 4.340 0.003 0.000 0.208 308 L C 2.526 179.225 176.870 -0.285 0.000 1.077 308 L CA 1.087 55.620 54.840 -0.512 0.000 0.747 308 L CB -0.599 41.044 42.059 -0.693 0.000 0.896 308 L HN 0.258 nan 8.230 nan 0.000 0.432 309 L N -0.403 120.562 121.223 -0.430 0.000 2.017 309 L HA -0.239 4.103 4.340 0.003 0.000 0.208 309 L C 2.181 178.973 176.870 -0.130 0.000 1.073 309 L CA 1.736 56.282 54.840 -0.491 0.000 0.745 309 L CB -0.614 41.137 42.059 -0.514 0.000 0.894 309 L HN 0.367 nan 8.230 nan 0.000 0.432 310 N N -0.730 117.924 118.700 -0.077 0.000 2.142 310 N HA -0.213 4.529 4.740 0.003 0.000 0.186 310 N C 1.806 177.362 175.510 0.076 0.000 1.023 310 N CA 0.952 54.004 53.050 0.002 0.000 0.852 310 N CB -0.102 38.386 38.487 0.002 0.000 0.998 310 N HN 0.127 nan 8.380 nan 0.000 0.424 311 F N 0.894 120.826 119.950 -0.030 0.000 2.186 311 F HA -0.161 4.367 4.527 0.002 0.000 0.299 311 F C 2.167 178.050 175.800 0.137 0.000 1.090 311 F CA 0.965 58.983 58.000 0.030 0.000 1.307 311 F CB -0.476 38.531 39.000 0.011 0.000 1.019 311 F HN 0.070 nan 8.300 nan 0.000 0.489 312 Y N 1.857 122.231 120.300 0.123 0.000 2.207 312 Y HA -0.247 4.305 4.550 0.003 0.000 0.287 312 Y C 2.079 177.991 175.900 0.020 0.000 1.156 312 Y CA 2.006 60.212 58.100 0.176 0.000 1.182 312 Y CB -0.686 37.961 38.460 0.313 0.000 0.979 312 Y HN 0.380 nan 8.280 nan 0.000 0.521 313 E N -0.662 119.545 120.200 0.012 0.000 2.403 313 E HA 0.261 4.613 4.350 0.003 0.000 0.188 313 E C 1.235 177.749 176.600 -0.144 0.000 1.056 313 E CA 0.412 56.757 56.400 -0.092 0.000 0.892 313 E CB -0.146 29.581 29.700 0.045 0.000 1.049 313 E HN 0.461 nan 8.360 nan 0.000 0.465 314 G N 1.234 109.902 108.800 -0.221 0.000 2.143 314 G HA2 -0.305 3.657 3.960 0.003 0.000 0.249 314 G HA3 -0.305 3.657 3.960 0.003 0.000 0.249 314 G C -0.035 174.779 174.900 -0.144 0.000 0.981 314 G CA 0.223 45.191 45.100 -0.220 0.000 0.665 314 G HN 0.283 nan 8.290 nan 0.000 0.528 315 K N 0.564 120.907 120.400 -0.095 0.000 2.118 315 K HA 0.371 4.692 4.320 0.003 0.000 0.264 315 K C -0.080 176.523 176.600 0.006 0.000 1.000 315 K CA -0.697 55.571 56.287 -0.032 0.000 0.929 315 K CB 0.982 33.478 32.500 -0.007 0.000 1.021 315 K HN 0.210 nan 8.250 nan 0.000 0.463 316 D N 1.814 122.215 120.400 0.002 0.000 2.372 316 D HA 0.179 4.821 4.640 0.003 0.000 0.243 316 D C -0.840 175.419 176.300 -0.068 0.000 1.121 316 D CA -0.171 53.815 54.000 -0.024 0.000 0.898 316 D CB 1.128 41.893 40.800 -0.059 0.000 1.202 316 D HN 0.257 nan 8.370 nan 0.000 0.428 317 V N 0.882 120.701 119.914 -0.160 0.000 3.078 317 V HA 0.578 4.700 4.120 0.003 0.000 0.311 317 V C -1.158 174.662 176.094 -0.456 0.000 1.138 317 V CA -0.775 61.416 62.300 -0.182 0.000 1.007 317 V CB 2.325 34.142 31.823 -0.010 0.000 1.045 317 V HN 0.644 nan 8.190 nan 0.000 0.432 318 H N 3.452 122.539 119.070 0.028 0.000 2.744 318 H HA 0.546 5.103 4.556 0.002 0.000 0.339 318 H C -1.076 174.261 175.328 0.015 0.000 1.004 318 H CA -0.583 55.473 56.048 0.014 0.000 1.257 318 H CB 2.081 31.851 29.762 0.013 0.000 1.552 318 H HN 0.563 nan 8.280 nan 0.000 0.522 319 I N 3.270 123.900 120.570 0.100 0.000 2.342 319 I HA 0.129 4.301 4.170 0.003 0.000 0.291 319 I C 0.468 176.624 176.117 0.066 0.000 1.010 319 I CA -0.333 61.010 61.300 0.072 0.000 1.308 319 I CB 0.871 38.898 38.000 0.044 0.000 1.400 319 I HN 0.312 nan 8.210 nan 0.000 0.488 320 K N 6.266 126.699 120.400 0.055 0.000 2.263 320 K HA 0.370 4.691 4.320 0.003 0.000 0.272 320 K C -0.332 176.283 176.600 0.024 0.000 1.033 320 K CA -0.478 55.830 56.287 0.036 0.000 0.884 320 K CB 1.419 33.937 32.500 0.029 0.000 1.107 320 K HN 0.490 nan 8.250 nan 0.000 0.460 321 E N 1.977 122.186 120.200 0.015 0.000 2.283 321 E HA 0.010 4.362 4.350 0.003 0.000 0.278 321 E C -0.585 176.017 176.600 0.004 0.000 1.027 321 E CA -0.546 55.859 56.400 0.007 0.000 0.843 321 E CB 1.028 30.725 29.700 -0.005 0.000 1.062 321 E HN 0.415 nan 8.360 nan 0.000 0.401 322 D N 2.377 122.788 120.400 0.019 0.000 2.455 322 D HA -0.098 4.543 4.640 0.003 0.000 0.241 322 D C 0.677 176.973 176.300 -0.005 0.000 1.138 322 D CA 0.488 54.497 54.000 0.016 0.000 0.877 322 D CB 0.993 41.833 40.800 0.067 0.000 1.187 322 D HN 0.566 nan 8.370 nan 0.000 0.451 323 E N 3.053 123.240 120.200 -0.021 0.000 2.409 323 E HA -0.106 4.245 4.350 0.003 0.000 0.198 323 E C 0.130 176.704 176.600 -0.044 0.000 1.024 323 E CA 0.435 56.813 56.400 -0.037 0.000 0.861 323 E CB 0.381 30.067 29.700 -0.024 0.000 0.788 323 E HN 0.350 nan 8.360 nan 0.000 0.521 324 R N -0.236 120.269 120.500 0.009 0.000 2.500 324 R HA 0.228 4.570 4.340 0.003 0.000 0.275 324 R C -0.682 175.691 176.300 0.122 0.000 1.051 324 R CA -0.573 55.582 56.100 0.092 0.000 1.088 324 R CB 0.632 31.023 30.300 0.151 0.000 1.063 324 R HN 0.041 nan 8.270 nan 0.000 0.511 325 Y N 0.200 120.600 120.300 0.168 0.000 2.314 325 Y HA 0.354 4.905 4.550 0.003 0.000 0.334 325 Y C 0.433 176.432 175.900 0.165 0.000 1.266 325 Y CA 0.145 58.339 58.100 0.156 0.000 1.391 325 Y CB 1.313 39.854 38.460 0.136 0.000 1.306 325 Y HN 0.594 nan 8.280 nan 0.000 0.558 326 A N 3.588 126.581 122.820 0.288 0.000 2.398 326 A HA 0.712 5.034 4.320 0.003 0.000 0.301 326 A C -1.876 175.767 177.584 0.098 0.000 1.041 326 A CA -0.650 51.430 52.037 0.072 0.000 0.711 326 A CB 1.079 20.049 19.000 -0.050 0.000 1.240 326 A HN 0.757 nan 8.150 nan 0.000 0.420 327 L N 1.833 123.064 121.223 0.013 0.000 2.408 327 L HA 0.720 5.062 4.340 0.003 0.000 0.268 327 L C -1.680 175.151 176.870 -0.066 0.000 0.986 327 L CA -0.480 54.383 54.840 0.039 0.000 0.820 327 L CB 2.128 44.210 42.059 0.037 0.000 1.303 327 L HN 0.742 nan 8.230 nan 0.000 0.411 328 D N 3.527 123.900 120.400 -0.044 0.000 2.502 328 D HA 0.445 5.087 4.640 0.003 0.000 0.249 328 D C -1.493 174.741 176.300 -0.110 0.000 1.092 328 D CA -0.200 53.746 54.000 -0.091 0.000 0.839 328 D CB 2.295 43.065 40.800 -0.051 0.000 1.264 328 D HN 0.216 nan 8.370 nan 0.000 0.511 329 V N 4.022 123.821 119.914 -0.192 0.000 2.384 329 V HA 0.334 4.456 4.120 0.003 0.000 0.287 329 V C 0.238 176.252 176.094 -0.133 0.000 1.020 329 V CA -0.898 61.277 62.300 -0.209 0.000 0.850 329 V CB 1.673 33.233 31.823 -0.439 0.000 0.987 329 V HN 0.445 nan 8.190 nan 0.000 0.436 330 V N 6.478 126.364 119.914 -0.045 0.000 2.498 330 V HA 0.309 4.431 4.120 0.003 0.000 0.279 330 V C -0.154 175.962 176.094 0.036 0.000 1.048 330 V CA -0.394 61.903 62.300 -0.006 0.000 0.967 330 V CB 1.356 33.198 31.823 0.032 0.000 0.988 330 V HN 0.542 nan 8.190 nan 0.000 0.473 331 L N 5.285 126.538 121.223 0.050 0.000 2.265 331 L HA 0.706 5.047 4.340 0.003 0.000 0.289 331 L C 0.417 177.431 176.870 0.240 0.000 1.033 331 L CA 0.261 55.196 54.840 0.158 0.000 0.814 331 L CB 1.078 43.250 42.059 0.188 0.000 1.203 331 L HN 0.777 nan 8.230 nan 0.000 0.423 332 A N 2.176 125.153 122.820 0.263 0.000 2.299 332 A HA 0.842 5.164 4.320 0.003 0.000 0.332 332 A C 0.074 177.894 177.584 0.393 0.000 1.131 332 A CA -0.421 51.742 52.037 0.211 0.000 0.844 332 A CB 1.035 20.152 19.000 0.195 0.000 1.251 332 A HN 0.669 nan 8.150 nan 0.000 0.486 333 S N 0.396 116.261 115.700 0.275 0.000 2.632 333 S HA 0.515 4.987 4.470 0.003 0.000 0.271 333 S C 0.248 175.019 174.600 0.285 0.000 1.260 333 S CA -0.649 57.758 58.200 0.345 0.000 1.010 333 S CB 0.648 63.946 63.200 0.163 0.000 0.965 333 S HN 0.838 nan 8.310 nan 0.000 0.534 334 R N -0.121 120.523 120.500 0.240 0.000 2.623 334 R HA 0.416 4.757 4.340 0.003 0.000 0.271 334 R C 1.465 177.851 176.300 0.144 0.000 1.043 334 R CA 1.338 57.533 56.100 0.158 0.000 1.083 334 R CB -0.413 29.958 30.300 0.119 0.000 0.974 334 R HN 1.222 nan 8.270 nan 0.000 0.436 335 G N 2.280 111.146 108.800 0.109 0.000 2.308 335 G HA2 -0.335 3.626 3.960 0.003 0.000 0.221 335 G HA3 -0.335 3.626 3.960 0.003 0.000 0.221 335 G C -0.354 174.623 174.900 0.128 0.000 1.032 335 G CA 0.193 45.351 45.100 0.098 0.000 0.623 335 G HN 0.668 nan 8.290 nan 0.000 0.506 336 Y N 4.434 124.767 120.300 0.054 0.000 2.597 336 Y HA 0.428 4.979 4.550 0.003 0.000 0.336 336 Y C -0.484 175.443 175.900 0.045 0.000 1.216 336 Y CA -0.719 57.419 58.100 0.063 0.000 1.463 336 Y CB 1.159 39.676 38.460 0.096 0.000 1.303 336 Y HN 0.084 nan 8.280 nan 0.000 0.576 337 P HA 0.001 nan 4.420 nan 0.000 0.245 337 P C -0.358 176.820 177.300 -0.203 0.000 1.206 337 P CA 0.663 63.281 63.100 -0.804 0.000 0.781 337 P CB 0.538 31.791 31.700 -0.745 0.000 0.994 338 E N 0.867 121.021 120.200 -0.076 0.000 3.196 338 E HA 0.135 4.487 4.350 0.003 0.000 0.268 338 E C 0.383 177.019 176.600 0.060 0.000 1.430 338 E CA -0.439 55.965 56.400 0.007 0.000 1.176 338 E CB -0.002 29.704 29.700 0.009 0.000 1.228 338 E HN -0.100 nan 8.360 nan 0.000 0.730 339 K N 2.438 122.878 120.400 0.067 0.000 2.430 339 K HA 0.026 4.348 4.320 0.003 0.000 0.280 339 K C -2.135 174.524 176.600 0.097 0.000 1.063 339 K CA -1.025 55.310 56.287 0.080 0.000 1.071 339 K CB 0.030 32.567 32.500 0.062 0.000 0.899 339 K HN 0.221 nan 8.250 nan 0.000 0.473 340 P HA 0.088 nan 4.420 nan 0.000 0.281 340 P C -1.125 176.230 177.300 0.091 0.000 1.249 340 P CA -0.433 62.747 63.100 0.134 0.000 0.810 340 P CB 1.082 32.880 31.700 0.164 0.000 1.008 341 E N 1.125 121.381 120.200 0.093 0.000 2.313 341 E HA 0.309 4.661 4.350 0.003 0.000 0.276 341 E C -0.332 176.302 176.600 0.057 0.000 1.031 341 E CA -0.291 56.153 56.400 0.074 0.000 0.857 341 E CB 0.598 30.351 29.700 0.088 0.000 1.040 341 E HN 0.532 nan 8.360 nan 0.000 0.408 342 T N -0.005 114.570 114.554 0.035 0.000 2.831 342 T HA 0.622 4.973 4.350 0.003 0.000 0.287 342 T C 0.794 175.496 174.700 0.004 0.000 1.070 342 T CA -0.250 61.853 62.100 0.005 0.000 1.010 342 T CB 1.482 70.350 68.868 0.000 0.000 1.264 342 T HN 0.725 nan 8.240 nan 0.000 0.532 343 G N 0.626 109.416 108.800 -0.016 0.000 2.143 343 G HA2 -0.171 3.791 3.960 0.003 0.000 0.249 343 G HA3 -0.171 3.791 3.960 0.003 0.000 0.249 343 G C -0.121 174.773 174.900 -0.010 0.000 0.981 343 G CA -0.076 45.019 45.100 -0.010 0.000 0.665 343 G HN 0.760 nan 8.290 nan 0.000 0.528 344 K N 0.437 120.830 120.400 -0.011 0.000 2.205 344 K HA 0.537 4.858 4.320 0.003 0.000 0.279 344 K C 0.942 177.547 176.600 0.008 0.000 1.027 344 K CA -0.816 55.491 56.287 0.034 0.000 0.932 344 K CB 1.312 33.891 32.500 0.131 0.000 1.032 344 K HN 0.335 nan 8.250 nan 0.000 0.466 345 I N 3.502 124.088 120.570 0.027 0.000 2.648 345 I HA 0.047 4.218 4.170 0.003 0.000 0.284 345 I C 0.498 176.648 176.117 0.055 0.000 1.153 345 I CA 0.041 61.322 61.300 -0.033 0.000 1.426 345 I CB 0.323 38.221 38.000 -0.170 0.000 1.381 345 I HN 0.290 nan 8.210 nan 0.000 0.571 346 I N 6.065 126.619 120.570 -0.026 0.000 2.354 346 I HA 0.279 4.451 4.170 0.003 0.000 0.292 346 I C -0.614 175.495 176.117 -0.013 0.000 0.989 346 I CA -0.578 60.778 61.300 0.093 0.000 1.188 346 I CB 0.988 38.998 38.000 0.017 0.000 1.342 346 I HN 0.517 nan 8.210 nan 0.000 0.457 347 H N 3.224 122.398 119.070 0.174 0.000 2.529 347 H HA 0.598 5.155 4.556 0.003 0.000 0.348 347 H C 0.839 176.270 175.328 0.171 0.000 1.152 347 H CA 0.031 56.176 56.048 0.161 0.000 1.202 347 H CB 1.858 31.722 29.762 0.169 0.000 1.562 347 H HN 0.807 nan 8.280 nan 0.000 0.515 348 G N 0.992 109.947 108.800 0.258 0.000 2.195 348 G HA2 -0.297 3.665 3.960 0.003 0.000 0.246 348 G HA3 -0.297 3.665 3.960 0.003 0.000 0.246 348 G C 1.155 176.150 174.900 0.157 0.000 0.984 348 G CA 0.381 45.661 45.100 0.300 0.000 0.633 348 G HN 0.591 nan 8.290 nan 0.000 0.525 349 L N 0.539 121.808 121.223 0.077 0.000 2.129 349 L HA -0.094 4.248 4.340 0.003 0.000 0.212 349 L C 2.486 179.363 176.870 0.011 0.000 1.087 349 L CA 1.951 56.822 54.840 0.051 0.000 0.757 349 L CB -0.420 41.676 42.059 0.060 0.000 0.896 349 L HN 0.230 nan 8.230 nan 0.000 0.434 350 D N -0.920 119.435 120.400 -0.075 0.000 2.144 350 D HA -0.178 4.464 4.640 0.003 0.000 0.200 350 D C 2.099 178.349 176.300 -0.082 0.000 0.978 350 D CA 1.279 55.208 54.000 -0.117 0.000 0.833 350 D CB -0.087 40.587 40.800 -0.209 0.000 0.961 350 D HN 0.329 nan 8.370 nan 0.000 0.470 351 Y N 0.877 121.178 120.300 0.002 0.000 2.145 351 Y HA -0.138 4.413 4.550 0.003 0.000 0.286 351 Y C 2.372 178.219 175.900 -0.088 0.000 1.145 351 Y CA 0.443 58.513 58.100 -0.052 0.000 1.148 351 Y CB -0.755 37.685 38.460 -0.033 0.000 0.981 351 Y HN -0.083 nan 8.280 nan 0.000 0.507 352 L N 0.269 121.564 121.223 0.120 0.000 2.131 352 L HA -0.204 4.137 4.340 0.003 0.000 0.210 352 L C 2.105 178.967 176.870 -0.012 0.000 1.092 352 L CA 1.625 56.481 54.840 0.026 0.000 0.759 352 L CB -0.822 41.248 42.059 0.018 0.000 0.903 352 L HN 0.125 nan 8.230 nan 0.000 0.435 353 K N -1.046 119.352 120.400 -0.003 0.000 2.209 353 K HA -0.077 4.245 4.320 0.003 0.000 0.204 353 K C 1.985 178.581 176.600 -0.007 0.000 1.048 353 K CA 1.346 57.626 56.287 -0.011 0.000 0.940 353 K CB -0.138 32.361 32.500 -0.003 0.000 0.729 353 K HN 0.247 nan 8.250 nan 0.000 0.451 354 S N 0.611 116.307 115.700 -0.007 0.000 2.496 354 S HA 0.102 4.574 4.470 0.003 0.000 0.224 354 S C 0.674 175.259 174.600 -0.026 0.000 0.996 354 S CA 0.307 58.501 58.200 -0.010 0.000 0.927 354 S CB 0.084 63.282 63.200 -0.003 0.000 0.774 354 S HN 0.214 nan 8.310 nan 0.000 0.524 355 M N 2.957 122.532 119.600 -0.040 0.000 2.146 355 M HA 0.138 4.620 4.480 0.003 0.000 0.352 355 M C 0.383 176.672 176.300 -0.019 0.000 1.343 355 M CA -0.103 55.167 55.300 -0.050 0.000 1.115 355 M CB 0.480 33.036 32.600 -0.073 0.000 1.657 355 M HN 0.252 nan 8.290 nan 0.000 0.471 356 E N 2.345 122.543 120.200 -0.004 0.000 2.392 356 E HA 0.029 4.381 4.350 0.003 0.000 0.259 356 E C -0.444 176.184 176.600 0.046 0.000 1.108 356 E CA -0.700 55.713 56.400 0.022 0.000 0.916 356 E CB 0.499 30.211 29.700 0.020 0.000 0.989 356 E HN 0.684 nan 8.360 nan 0.000 0.432 357 D N -0.479 119.979 120.400 0.096 0.000 2.955 357 D HA -0.152 4.489 4.640 0.003 0.000 0.226 357 D C -0.839 175.530 176.300 0.116 0.000 1.178 357 D CA 0.829 54.944 54.000 0.192 0.000 0.808 357 D CB -1.139 39.764 40.800 0.171 0.000 1.099 357 D HN 0.229 nan 8.370 nan 0.000 0.421 358 V N 0.320 120.246 119.914 0.020 0.000 2.628 358 V HA 0.616 4.737 4.120 0.003 0.000 0.306 358 V C 0.356 176.346 176.094 -0.175 0.000 1.045 358 V CA -0.713 61.533 62.300 -0.091 0.000 0.905 358 V CB 2.743 34.516 31.823 -0.084 0.000 0.997 358 V HN -0.080 nan 8.190 nan 0.000 0.436 359 V N 4.588 124.290 119.914 -0.354 0.000 2.668 359 V HA 0.491 4.613 4.120 0.003 0.000 0.304 359 V C -0.678 174.951 176.094 -0.776 0.000 1.071 359 V CA -0.631 61.298 62.300 -0.618 0.000 0.894 359 V CB 2.211 33.488 31.823 -0.910 0.000 1.008 359 V HN 0.570 nan 8.190 nan 0.000 0.425 360 V N 4.965 124.442 119.914 -0.727 0.000 2.384 360 V HA 0.547 4.668 4.120 0.003 0.000 0.287 360 V C -0.853 174.832 176.094 -0.681 0.000 1.020 360 V CA -0.408 61.558 62.300 -0.556 0.000 0.850 360 V CB 1.348 33.034 31.823 -0.229 0.000 0.987 360 V HN 0.649 nan 8.190 nan 0.000 0.436 361 F N 3.111 122.894 119.950 -0.278 0.000 2.411 361 F HA 0.547 5.076 4.527 0.003 0.000 0.352 361 F C 0.509 176.371 175.800 0.103 0.000 1.123 361 F CA -0.794 57.046 58.000 -0.267 0.000 1.044 361 F CB 0.847 39.646 39.000 -0.336 0.000 1.135 361 F HN 0.486 nan 8.300 nan 0.000 0.461 362 H N 1.195 120.510 119.070 0.408 0.000 2.652 362 H HA 0.555 5.113 4.556 0.003 0.000 0.349 362 H C 0.408 175.755 175.328 0.032 0.000 1.099 362 H CA 0.219 56.338 56.048 0.119 0.000 1.417 362 H CB 1.419 31.171 29.762 -0.016 0.000 1.457 362 H HN 0.725 nan 8.280 nan 0.000 0.568 363 A N 2.229 125.066 122.820 0.029 0.000 2.018 363 A HA 0.357 4.678 4.320 0.003 0.000 0.201 363 A C 1.315 178.850 177.584 -0.081 0.000 1.892 363 A CA 0.528 52.550 52.037 -0.025 0.000 0.962 363 A CB -0.298 18.669 19.000 -0.055 0.000 1.195 363 A HN 0.690 nan 8.150 nan 0.000 0.615 364 G N 1.498 110.226 108.800 -0.120 0.000 3.818 364 G HA2 0.483 4.445 3.960 0.003 0.000 0.338 364 G HA3 0.483 4.445 3.960 0.003 0.000 0.338 364 G C -0.213 174.594 174.900 -0.155 0.000 1.318 364 G CA 0.537 45.558 45.100 -0.131 0.000 1.242 364 G HN 0.765 nan 8.290 nan 0.000 0.493 365 T N -1.482 112.987 114.554 -0.141 0.000 2.900 365 T HA 0.814 5.165 4.350 0.003 0.000 0.295 365 T C -0.472 174.147 174.700 -0.134 0.000 1.044 365 T CA -0.901 61.129 62.100 -0.116 0.000 0.995 365 T CB 2.818 71.686 68.868 0.001 0.000 1.072 365 T HN 0.625 nan 8.240 nan 0.000 0.473 366 K N 0.413 120.789 120.400 -0.040 0.000 2.499 366 K HA 0.706 5.028 4.320 0.003 0.000 0.277 366 K C -1.335 175.351 176.600 0.143 0.000 1.025 366 K CA -1.335 54.997 56.287 0.076 0.000 0.900 366 K CB 1.393 33.972 32.500 0.132 0.000 1.494 366 K HN 0.306 nan 8.250 nan 0.000 0.442 367 K N 1.075 121.625 120.400 0.250 0.000 2.123 367 K HA 0.309 4.630 4.320 0.003 0.000 0.259 367 K C -1.020 175.665 176.600 0.142 0.000 0.960 367 K CA -0.502 55.897 56.287 0.186 0.000 0.872 367 K CB 1.644 34.265 32.500 0.201 0.000 1.079 367 K HN 0.658 nan 8.250 nan 0.000 0.440 368 E N 0.902 121.187 120.200 0.141 0.000 2.580 368 E HA 0.304 4.656 4.350 0.003 0.000 0.248 368 E C 0.083 176.789 176.600 0.176 0.000 1.018 368 E CA -0.333 56.147 56.400 0.133 0.000 0.775 368 E CB 1.014 30.784 29.700 0.117 0.000 1.378 368 E HN 0.876 nan 8.360 nan 0.000 0.401 369 G N 3.585 112.455 108.800 0.116 0.000 2.536 369 G HA2 -0.396 3.565 3.960 0.003 0.000 0.280 369 G HA3 -0.396 3.565 3.960 0.003 0.000 0.280 369 G C 0.448 175.374 174.900 0.044 0.000 1.152 369 G CA 0.506 45.663 45.100 0.095 0.000 0.970 369 G HN 0.565 nan 8.290 nan 0.000 0.549 370 N N 0.312 118.987 118.700 -0.042 0.000 2.236 370 N HA 0.414 5.156 4.740 0.003 0.000 0.196 370 N C -0.023 175.324 175.510 -0.271 0.000 1.114 370 N CA -0.071 52.871 53.050 -0.180 0.000 0.859 370 N CB 0.246 38.561 38.487 -0.286 0.000 0.982 370 N HN 0.272 nan 8.380 nan 0.000 0.493 371 F N 0.435 120.380 119.950 -0.008 0.000 2.379 371 F HA 0.357 4.885 4.527 0.003 0.000 0.332 371 F C 0.877 176.667 175.800 -0.016 0.000 1.096 371 F CA -0.644 57.337 58.000 -0.031 0.000 1.105 371 F CB 1.155 40.129 39.000 -0.043 0.000 1.189 371 F HN -0.233 nan 8.300 nan 0.000 0.515 372 T N 3.308 117.962 114.554 0.166 0.000 2.767 372 T HA 0.579 4.931 4.350 0.003 0.000 0.288 372 T C -0.489 174.243 174.700 0.053 0.000 0.963 372 T CA -0.582 61.576 62.100 0.096 0.000 1.019 372 T CB 0.932 69.848 68.868 0.081 0.000 0.923 372 T HN 0.499 nan 8.240 nan 0.000 0.468 373 V N 0.749 120.675 119.914 0.021 0.000 3.001 373 V HA 0.865 4.987 4.120 0.003 0.000 0.314 373 V C 0.293 176.321 176.094 -0.110 0.000 1.099 373 V CA -1.265 61.011 62.300 -0.039 0.000 0.989 373 V CB 1.517 33.335 31.823 -0.009 0.000 1.040 373 V HN 0.903 nan 8.190 nan 0.000 0.434 374 T N 0.380 114.820 114.554 -0.190 0.000 2.918 374 T HA 0.464 4.816 4.350 0.003 0.000 0.302 374 T C 0.776 175.395 174.700 -0.134 0.000 1.045 374 T CA 0.285 62.228 62.100 -0.261 0.000 1.114 374 T CB 1.067 69.702 68.868 -0.388 0.000 0.965 374 T HN 1.861 nan 8.240 nan 0.000 0.540 375 S N 0.362 115.988 115.700 -0.123 0.000 2.817 375 S HA 0.554 5.026 4.470 0.003 0.000 0.262 375 S C 0.636 175.207 174.600 -0.049 0.000 1.051 375 S CA -0.179 57.985 58.200 -0.059 0.000 1.185 375 S CB 0.266 63.444 63.200 -0.036 0.000 1.152 375 S HN 1.325 nan 8.310 nan 0.000 0.653 376 G N 0.005 108.758 108.800 -0.078 0.000 2.682 376 G HA2 0.557 4.518 3.960 0.003 0.000 0.303 376 G HA3 0.557 4.518 3.960 0.003 0.000 0.303 376 G C 0.554 175.407 174.900 -0.078 0.000 1.341 376 G CA -0.008 45.060 45.100 -0.054 0.000 0.784 376 G HN 0.310 nan 8.290 nan 0.000 0.497 377 G N -0.560 108.193 108.800 -0.079 0.000 2.484 377 G HA2 0.023 3.985 3.960 0.003 0.000 0.215 377 G HA3 0.023 3.985 3.960 0.003 0.000 0.215 377 G C 0.740 175.302 174.900 -0.564 0.000 1.219 377 G CA 0.310 45.276 45.100 -0.223 0.000 0.791 377 G HN 0.554 nan 8.290 nan 0.000 0.550 378 R N -0.049 120.096 120.500 -0.593 0.000 2.265 378 R HA 0.411 4.753 4.340 0.003 0.000 0.314 378 R C 0.516 176.682 176.300 -0.223 0.000 1.053 378 R CA -0.489 55.362 56.100 -0.414 0.000 0.931 378 R CB 2.003 32.110 30.300 -0.321 0.000 1.024 378 R HN 0.141 nan 8.270 nan 0.000 0.457 379 V N 3.749 123.565 119.914 -0.163 0.000 2.743 379 V HA 0.172 4.294 4.120 0.003 0.000 0.237 379 V C 0.593 176.581 176.094 -0.177 0.000 1.113 379 V CA 0.679 62.852 62.300 -0.211 0.000 1.141 379 V CB 0.116 31.703 31.823 -0.395 0.000 0.873 379 V HN 0.519 nan 8.190 nan 0.000 0.486 380 L N 0.391 121.557 121.223 -0.095 0.000 2.371 380 L HA 0.560 4.902 4.340 0.003 0.000 0.262 380 L C -1.030 175.800 176.870 -0.066 0.000 1.006 380 L CA -0.417 54.356 54.840 -0.112 0.000 0.818 380 L CB 2.233 44.222 42.059 -0.118 0.000 1.354 380 L HN 0.145 nan 8.230 nan 0.000 0.415 381 N N 1.439 120.098 118.700 -0.068 0.000 2.518 381 N HA 0.308 5.049 4.740 0.003 0.000 0.254 381 N C -1.198 174.228 175.510 -0.141 0.000 0.979 381 N CA -0.259 52.755 53.050 -0.059 0.000 0.930 381 N CB 2.608 41.119 38.487 0.041 0.000 1.152 381 N HN 0.150 nan 8.380 nan 0.000 0.505 382 V N 3.013 122.819 119.914 -0.181 0.000 2.348 382 V HA 0.291 4.412 4.120 0.003 0.000 0.270 382 V C 0.340 176.283 176.094 -0.253 0.000 1.037 382 V CA -0.491 61.670 62.300 -0.233 0.000 0.872 382 V CB 0.268 31.944 31.823 -0.246 0.000 1.002 382 V HN 0.664 nan 8.190 nan 0.000 0.464 383 C N 3.914 123.041 119.300 -0.289 0.000 2.562 383 C HA 1.010 5.472 4.460 0.003 0.000 0.332 383 C C 0.464 175.284 174.990 -0.283 0.000 1.201 383 C CA -0.674 58.174 59.018 -0.284 0.000 1.803 383 C CB 1.192 28.744 27.740 -0.314 0.000 2.328 383 C HN 0.991 nan 8.230 nan 0.000 0.500 384 A N 0.615 123.288 122.820 -0.246 0.000 2.594 384 A HA 0.772 5.093 4.320 0.003 0.000 0.295 384 A C -1.837 175.658 177.584 -0.147 0.000 1.071 384 A CA -0.402 51.533 52.037 -0.171 0.000 0.685 384 A CB 0.638 19.592 19.000 -0.076 0.000 1.285 384 A HN 0.725 nan 8.150 nan 0.000 0.405 385 Y N 0.204 120.515 120.300 0.019 0.000 2.335 385 Y HA 0.624 5.176 4.550 0.003 0.000 0.323 385 Y C 1.091 177.039 175.900 0.079 0.000 1.224 385 Y CA 0.491 58.629 58.100 0.064 0.000 1.241 385 Y CB 2.145 40.640 38.460 0.059 0.000 1.235 385 Y HN 0.988 nan 8.280 nan 0.000 0.492 386 G N 1.371 110.359 108.800 0.314 0.000 2.759 386 G HA2 0.248 4.209 3.960 0.003 0.000 0.297 386 G HA3 0.248 4.209 3.960 0.003 0.000 0.297 386 G C -0.292 174.768 174.900 0.266 0.000 1.434 386 G CA -0.837 44.402 45.100 0.233 0.000 0.980 386 G HN 0.603 nan 8.290 nan 0.000 0.531 387 K N -0.296 120.222 120.400 0.196 0.000 2.148 387 K HA 0.001 4.322 4.320 0.003 0.000 0.204 387 K C 1.270 178.046 176.600 0.293 0.000 1.050 387 K CA 1.706 58.106 56.287 0.188 0.000 0.942 387 K CB 0.023 32.595 32.500 0.120 0.000 0.724 387 K HN 0.669 nan 8.250 nan 0.000 0.446 388 T N -2.659 112.052 114.554 0.261 0.000 2.930 388 T HA 0.199 4.551 4.350 0.003 0.000 0.290 388 T C 0.674 175.381 174.700 0.012 0.000 1.052 388 T CA -0.971 61.267 62.100 0.230 0.000 1.017 388 T CB 1.429 70.370 68.868 0.123 0.000 1.137 388 T HN -0.019 nan 8.240 nan 0.000 0.511 389 L N 0.955 121.883 121.223 -0.492 0.000 2.093 389 L HA 0.192 4.533 4.340 0.003 0.000 0.208 389 L C 2.568 179.414 176.870 -0.040 0.000 1.085 389 L CA 1.805 56.285 54.840 -0.599 0.000 0.755 389 L CB -0.894 40.587 42.059 -0.963 0.000 0.904 389 L HN 0.906 nan 8.230 nan 0.000 0.435 390 K N -0.462 120.013 120.400 0.124 0.000 2.032 390 K HA -0.225 4.097 4.320 0.003 0.000 0.209 390 K C 1.973 178.609 176.600 0.060 0.000 1.048 390 K CA 1.889 58.237 56.287 0.102 0.000 0.927 390 K CB -0.154 32.323 32.500 -0.039 0.000 0.712 390 K HN 0.465 nan 8.250 nan 0.000 0.441 391 E N -0.184 120.049 120.200 0.055 0.000 2.077 391 E HA -0.197 4.154 4.350 0.003 0.000 0.193 391 E C 1.981 178.627 176.600 0.077 0.000 0.989 391 E CA 1.061 57.500 56.400 0.065 0.000 0.800 391 E CB -0.109 29.640 29.700 0.082 0.000 0.746 391 E HN 0.462 nan 8.360 nan 0.000 0.452 392 A N 1.769 124.639 122.820 0.083 0.000 1.877 392 A HA -0.245 4.077 4.320 0.003 0.000 0.216 392 A C 2.069 179.684 177.584 0.053 0.000 1.186 392 A CA 1.853 53.937 52.037 0.077 0.000 0.620 392 A CB -0.410 18.649 19.000 0.098 0.000 0.822 392 A HN 0.106 nan 8.150 nan 0.000 0.443 393 K N -0.026 120.425 120.400 0.085 0.000 2.026 393 K HA -0.197 4.125 4.320 0.003 0.000 0.208 393 K C 1.885 178.618 176.600 0.221 0.000 1.048 393 K CA 1.744 58.130 56.287 0.164 0.000 0.929 393 K CB -0.246 32.408 32.500 0.256 0.000 0.713 393 K HN 0.615 nan 8.250 nan 0.000 0.439 394 E N 0.191 120.480 120.200 0.148 0.000 2.058 394 E HA -0.206 4.145 4.350 0.003 0.000 0.194 394 E C 2.267 178.929 176.600 0.103 0.000 0.997 394 E CA 1.304 57.778 56.400 0.123 0.000 0.801 394 E CB -0.062 29.673 29.700 0.059 0.000 0.746 394 E HN 0.308 nan 8.360 nan 0.000 0.450 395 R N 0.476 121.015 120.500 0.065 0.000 2.081 395 R HA -0.092 4.249 4.340 0.003 0.000 0.235 395 R C 2.427 178.723 176.300 -0.007 0.000 1.131 395 R CA 1.095 57.217 56.100 0.037 0.000 0.960 395 R CB -0.324 29.996 30.300 0.034 0.000 0.856 395 R HN 0.118 nan 8.270 nan 0.000 0.436 396 A N 0.462 123.244 122.820 -0.063 0.000 1.858 396 A HA -0.189 4.132 4.320 0.003 0.000 0.216 396 A C 1.830 179.257 177.584 -0.262 0.000 1.190 396 A CA 1.283 53.196 52.037 -0.206 0.000 0.617 396 A CB -0.770 18.038 19.000 -0.319 0.000 0.827 396 A HN 0.314 nan 8.150 nan 0.000 0.443 397 Y N -0.357 119.899 120.300 -0.073 0.000 2.352 397 Y HA -0.109 4.443 4.550 0.003 0.000 0.292 397 Y C 2.453 178.304 175.900 -0.081 0.000 1.136 397 Y CA 1.510 59.552 58.100 -0.097 0.000 1.227 397 Y CB -0.239 38.191 38.460 -0.050 0.000 0.991 397 Y HN 0.461 nan 8.280 nan 0.000 0.545 398 E N 0.398 120.654 120.200 0.093 0.000 2.072 398 E HA -0.145 4.207 4.350 0.003 0.000 0.191 398 E C 2.269 178.945 176.600 0.127 0.000 0.985 398 E CA 1.265 57.719 56.400 0.091 0.000 0.801 398 E CB -0.383 29.381 29.700 0.106 0.000 0.750 398 E HN 0.292 nan 8.360 nan 0.000 0.452 399 A N 0.667 123.534 122.820 0.079 0.000 1.933 399 A HA -0.119 4.202 4.320 0.003 0.000 0.218 399 A C 2.323 179.945 177.584 0.063 0.000 1.175 399 A CA 1.397 53.502 52.037 0.112 0.000 0.628 399 A CB -0.727 18.263 19.000 -0.017 0.000 0.814 399 A HN 0.369 nan 8.150 nan 0.000 0.444 400 I N -0.753 119.759 120.570 -0.098 0.000 2.423 400 I HA -0.268 3.904 4.170 0.003 0.000 0.254 400 I C 2.540 178.556 176.117 -0.168 0.000 1.151 400 I CA 1.055 62.230 61.300 -0.209 0.000 1.421 400 I CB -0.325 37.407 38.000 -0.447 0.000 1.079 400 I HN 0.323 nan 8.210 nan 0.000 0.431 401 R N -0.218 120.171 120.500 -0.185 0.000 2.193 401 R HA -0.155 4.187 4.340 0.003 0.000 0.229 401 R C 1.458 177.462 176.300 -0.492 0.000 1.110 401 R CA 1.259 57.141 56.100 -0.363 0.000 0.988 401 R CB -0.142 29.831 30.300 -0.546 0.000 0.871 401 R HN 0.399 nan 8.270 nan 0.000 0.458 402 Y N -1.214 119.046 120.300 -0.067 0.000 2.457 402 Y HA 0.176 4.727 4.550 0.003 0.000 0.263 402 Y C 0.649 176.599 175.900 0.083 0.000 1.164 402 Y CA -0.239 57.830 58.100 -0.051 0.000 1.274 402 Y CB 0.633 39.040 38.460 -0.088 0.000 1.097 402 Y HN -0.183 nan 8.280 nan 0.000 0.523 403 V N -0.642 119.355 119.914 0.138 0.000 2.881 403 V HA 0.729 4.851 4.120 0.003 0.000 0.316 403 V C -0.871 175.279 176.094 0.094 0.000 1.070 403 V CA -0.763 61.627 62.300 0.151 0.000 0.976 403 V CB 1.890 33.769 31.823 0.094 0.000 1.038 403 V HN 0.180 nan 8.190 nan 0.000 0.446 404 C N 5.785 125.190 119.300 0.175 0.000 3.283 404 C HA 0.797 5.259 4.460 0.003 0.000 0.359 404 C C -1.761 173.412 174.990 0.304 0.000 1.160 404 C CA -0.790 58.293 59.018 0.107 0.000 1.232 404 C CB 0.728 28.495 27.740 0.045 0.000 1.571 404 C HN 1.244 nan 8.230 nan 0.000 0.522 405 F N 2.053 122.075 119.950 0.120 0.000 2.688 405 F HA 0.591 5.120 4.527 0.003 0.000 0.308 405 F C -0.765 175.088 175.800 0.088 0.000 1.117 405 F CA -0.819 57.260 58.000 0.131 0.000 0.976 405 F CB 0.717 39.773 39.000 0.094 0.000 1.291 405 F HN 0.755 nan 8.300 nan 0.000 0.439 406 E N 1.577 121.948 120.200 0.285 0.000 2.529 406 E HA 0.355 4.707 4.350 0.003 0.000 0.259 406 E C 1.223 177.931 176.600 0.180 0.000 0.966 406 E CA 1.510 58.005 56.400 0.158 0.000 0.937 406 E CB 0.341 30.126 29.700 0.143 0.000 0.923 406 E HN 1.428 nan 8.360 nan 0.000 0.468 407 G N 4.116 112.952 108.800 0.060 0.000 2.168 407 G HA2 -0.335 3.627 3.960 0.003 0.000 0.263 407 G HA3 -0.335 3.627 3.960 0.003 0.000 0.263 407 G C 0.436 175.358 174.900 0.036 0.000 0.977 407 G CA 0.527 45.672 45.100 0.075 0.000 0.659 407 G HN 0.672 nan 8.290 nan 0.000 0.533 408 M N 0.058 119.498 119.600 -0.268 0.000 2.251 408 M HA 0.484 4.966 4.480 0.003 0.000 0.343 408 M C 0.087 176.348 176.300 -0.065 0.000 1.245 408 M CA 0.327 55.300 55.300 -0.544 0.000 1.061 408 M CB 0.526 32.366 32.600 -1.267 0.000 1.723 408 M HN 0.344 nan 8.290 nan 0.000 0.449 409 H N 4.031 123.099 119.070 -0.003 0.000 2.771 409 H HA 0.566 5.123 4.556 0.003 0.000 0.361 409 H C -2.241 173.173 175.328 0.143 0.000 1.108 409 H CA -0.629 55.428 56.048 0.016 0.000 1.201 409 H CB 1.664 31.450 29.762 0.039 0.000 1.681 409 H HN 0.916 nan 8.280 nan 0.000 0.534 410 Y N 1.320 121.161 120.300 -0.766 0.000 2.609 410 Y HA 0.532 5.083 4.550 0.003 0.000 0.336 410 Y C -1.291 174.337 175.900 -0.453 0.000 1.129 410 Y CA -1.290 56.513 58.100 -0.495 0.000 1.040 410 Y CB 0.981 39.327 38.460 -0.190 0.000 1.310 410 Y HN 0.464 nan 8.280 nan 0.000 0.460 411 R N 1.400 121.863 120.500 -0.062 0.000 2.457 411 R HA 0.416 4.758 4.340 0.003 0.000 0.284 411 R C -0.172 176.273 176.300 0.241 0.000 1.024 411 R CA -0.839 55.265 56.100 0.006 0.000 1.025 411 R CB 1.245 31.581 30.300 0.061 0.000 1.063 411 R HN 0.810 nan 8.270 nan 0.000 0.493 412 K N 1.064 121.522 120.400 0.095 0.000 2.358 412 K HA 0.011 4.333 4.320 0.003 0.000 0.197 412 K C -0.123 176.419 176.600 -0.096 0.000 1.025 412 K CA 0.208 56.484 56.287 -0.019 0.000 1.104 412 K CB 0.509 32.899 32.500 -0.182 0.000 0.855 412 K HN 0.545 nan 8.250 nan 0.000 0.531 413 D N 0.400 120.822 120.400 0.037 0.000 2.501 413 D HA 0.020 4.662 4.640 0.003 0.000 0.226 413 D C 0.152 176.464 176.300 0.021 0.000 1.198 413 D CA -0.382 53.642 54.000 0.040 0.000 0.830 413 D CB 0.103 40.940 40.800 0.062 0.000 1.014 413 D HN -0.113 nan 8.370 nan 0.000 0.496 414 I N 1.515 122.079 120.570 -0.011 0.000 2.587 414 I HA 0.279 4.451 4.170 0.003 0.000 0.284 414 I C 1.867 177.928 176.117 -0.093 0.000 1.134 414 I CA 1.062 62.162 61.300 -0.334 0.000 1.410 414 I CB 0.051 37.935 38.000 -0.194 0.000 1.392 414 I HN 0.462 nan 8.210 nan 0.000 0.545 415 G N 5.506 114.292 108.800 -0.023 0.000 2.217 415 G HA2 -0.264 3.697 3.960 0.003 0.000 0.246 415 G HA3 -0.264 3.697 3.960 0.003 0.000 0.246 415 G C 0.776 175.420 174.900 -0.426 0.000 0.990 415 G CA 0.228 45.068 45.100 -0.432 0.000 0.627 415 G HN 0.484 nan 8.290 nan 0.000 0.522 416 D N 0.672 121.080 120.400 0.014 0.000 2.221 416 D HA -0.009 4.632 4.640 0.003 0.000 0.204 416 D C 2.334 178.695 176.300 0.102 0.000 0.982 416 D CA 1.315 55.422 54.000 0.178 0.000 0.857 416 D CB -0.101 40.822 40.800 0.206 0.000 0.934 416 D HN 0.607 nan 8.370 nan 0.000 0.475 417 K N 0.077 120.531 120.400 0.089 0.000 2.365 417 K HA 0.109 4.431 4.320 0.003 0.000 0.199 417 K C 1.871 178.554 176.600 0.138 0.000 1.045 417 K CA 0.705 57.069 56.287 0.127 0.000 0.962 417 K CB 0.217 32.822 32.500 0.176 0.000 0.759 417 K HN 0.038 nan 8.250 nan 0.000 0.469 418 A N 0.652 123.430 122.820 -0.071 0.000 2.021 418 A HA -0.023 4.298 4.320 0.003 0.000 0.216 418 A C 1.610 179.165 177.584 -0.049 0.000 1.163 418 A CA 0.616 52.639 52.037 -0.023 0.000 0.676 418 A CB -0.428 18.365 19.000 -0.345 0.000 0.818 418 A HN 0.124 nan 8.150 nan 0.000 0.453 419 F N 1.349 121.322 119.950 0.038 0.000 2.202 419 F HA -0.179 4.349 4.527 0.003 0.000 0.301 419 F C 2.293 178.088 175.800 -0.007 0.000 1.082 419 F CA 1.568 59.566 58.000 -0.002 0.000 1.313 419 F CB -0.347 38.627 39.000 -0.044 0.000 1.024 419 F HN 0.403 nan 8.300 nan 0.000 0.495 420 K N -0.893 119.549 120.400 0.069 0.000 2.442 420 K HA -0.160 4.161 4.320 0.003 0.000 0.198 420 K C 0.990 177.483 176.600 -0.179 0.000 1.042 420 K CA 1.500 57.721 56.287 -0.109 0.000 0.958 420 K CB -0.631 31.710 32.500 -0.263 0.000 0.766 420 K HN 0.273 nan 8.250 nan 0.000 0.474 421 Y N 1.082 121.427 120.300 0.074 0.000 2.458 421 Y HA 0.315 4.866 4.550 0.003 0.000 0.254 421 Y C 0.795 176.745 175.900 0.084 0.000 1.120 421 Y CA -0.453 57.689 58.100 0.070 0.000 1.282 421 Y CB 0.466 38.965 38.460 0.067 0.000 1.109 421 Y HN -0.113 nan 8.280 nan 0.000 0.526 422 L N -1.175 120.189 121.223 0.234 0.000 2.365 422 L HA 0.588 4.930 4.340 0.003 0.000 0.267 422 L C 0.290 177.251 176.870 0.152 0.000 1.033 422 L CA -0.774 54.184 54.840 0.197 0.000 0.802 422 L CB 1.701 43.881 42.059 0.201 0.000 1.267 422 L HN -0.159 nan 8.230 nan 0.000 0.457 423 S N 0.000 115.781 115.700 0.136 0.000 2.498 423 S HA 0.000 4.472 4.470 0.003 0.000 0.327 423 S CA 0.000 58.259 58.200 0.099 0.000 1.107 423 S CB 0.000 63.250 63.200 0.084 0.000 0.593 423 S HN 0.000 nan 8.310 nan 0.000 0.517