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 2x8j_1_E DATA FIRST_RESID 1 DATA SEQUENCE MRKFRLIPYK QVDKVSALSE VPMGVEIVEA PAVWRASAKG AGQIIGVIDT DATA SEQUENCE GCQVDHPDLA ERIIGGVNLT TDYGGDETNF SDNNGHGTHV AGTVAAAETG DATA SEQUENCE SGVVGVAPKA DLFIIKALSG DGSGEMGWIA KAIRYAVDWR GPKGEQMRII DATA SEQUENCE TMSLGGPTDS EELHDAVKYA VSNNVSVVXA AGNEGXXXXX XNEFAYPAAY DATA SEQUENCE NEVIAVGAVD FDLRLSDXXX TNEEIDIVAP GVGIKSTYLD SGYAELSGTA DATA SEQUENCE MAAPHVAGAL ALIINLAEDA FKRSLSETEI YAQLVRRATP IGFTAQAEGN DATA SEQUENCE GFLTLDLVER ITGQFT 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 0.000 176.280 176.300 -0.033 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 R N 1.085 121.558 120.500 -0.044 0.000 2.574 2 R HA 0.387 4.728 4.340 0.002 0.000 0.266 2 R C 0.529 176.792 176.300 -0.063 0.000 1.157 2 R CA -0.529 55.520 56.100 -0.086 0.000 1.187 2 R CB 0.529 30.716 30.300 -0.188 0.000 1.179 2 R HN 0.574 nan 8.270 nan 0.000 0.600 3 K N 0.015 120.386 120.400 -0.048 0.000 2.186 3 K HA 0.060 4.381 4.320 0.002 0.000 0.202 3 K C -0.117 176.382 176.600 -0.168 0.000 1.052 3 K CA 0.871 57.113 56.287 -0.076 0.000 0.965 3 K CB 0.186 32.673 32.500 -0.021 0.000 0.746 3 K HN 0.206 nan 8.250 nan 0.000 0.457 4 F N 2.084 121.978 119.950 -0.093 0.000 2.404 4 F HA 0.291 4.819 4.527 0.001 0.000 0.354 4 F C 0.424 176.238 175.800 0.023 0.000 1.122 4 F CA -0.702 57.285 58.000 -0.023 0.000 1.080 4 F CB 1.002 39.994 39.000 -0.014 0.000 1.131 4 F HN -0.067 nan 8.300 nan 0.000 0.471 5 R N 2.568 123.170 120.500 0.170 0.000 2.766 5 R HA 0.600 4.941 4.340 0.002 0.000 0.270 5 R C -1.590 174.827 176.300 0.195 0.000 1.035 5 R CA -1.171 55.038 56.100 0.182 0.000 0.911 5 R CB 1.136 31.528 30.300 0.153 0.000 1.243 5 R HN 0.475 nan 8.270 nan 0.000 0.460 6 L N 1.703 122.987 121.223 0.100 0.000 2.559 6 L HA 0.079 4.420 4.340 0.002 0.000 0.282 6 L C 0.442 177.272 176.870 -0.066 0.000 1.232 6 L CA 0.177 55.012 54.840 -0.009 0.000 0.885 6 L CB -0.028 41.987 42.059 -0.072 0.000 1.131 6 L HN 0.426 nan 8.230 nan 0.000 0.498 7 I N 4.984 125.435 120.570 -0.198 0.000 2.556 7 I HA 0.075 4.246 4.170 0.002 0.000 0.284 7 I C -1.821 174.129 176.117 -0.278 0.000 1.114 7 I CA -1.482 59.511 61.300 -0.510 0.000 1.418 7 I CB 0.393 38.149 38.000 -0.408 0.000 1.394 7 I HN 0.359 nan 8.210 nan 0.000 0.552 8 P HA 0.091 nan 4.420 nan 0.000 0.269 8 P C -1.384 175.875 177.300 -0.068 0.000 1.209 8 P CA 0.315 63.283 63.100 -0.219 0.000 0.776 8 P CB 0.348 31.922 31.700 -0.211 0.000 0.876 9 Y N -1.139 119.094 120.300 -0.112 0.000 2.689 9 Y HA 0.665 5.216 4.550 0.002 0.000 0.333 9 Y C -0.869 174.998 175.900 -0.054 0.000 1.190 9 Y CA -1.409 56.644 58.100 -0.078 0.000 1.063 9 Y CB 1.206 39.632 38.460 -0.057 0.000 1.294 9 Y HN 0.062 nan 8.280 nan 0.000 0.466 10 K N 1.335 121.803 120.400 0.112 0.000 2.270 10 K HA 0.283 4.604 4.320 0.002 0.000 0.255 10 K C -1.351 175.313 176.600 0.107 0.000 0.936 10 K CA -0.939 55.364 56.287 0.026 0.000 0.809 10 K CB 2.577 35.080 32.500 0.004 0.000 1.131 10 K HN 0.803 nan 8.250 nan 0.000 0.427 11 Q N 2.761 122.592 119.800 0.052 0.000 2.314 11 Q HA 0.111 4.452 4.340 0.002 0.000 0.257 11 Q C 0.194 176.196 176.000 0.004 0.000 0.975 11 Q CA -0.247 55.575 55.803 0.031 0.000 0.933 11 Q CB 0.954 29.697 28.738 0.008 0.000 1.195 11 Q HN 0.510 nan 8.270 nan 0.000 0.426 12 V N 3.065 122.981 119.914 0.003 0.000 2.725 12 V HA 0.079 4.200 4.120 0.002 0.000 0.247 12 V C 0.280 176.376 176.094 0.003 0.000 1.058 12 V CA 1.059 63.365 62.300 0.010 0.000 1.080 12 V CB 0.054 31.893 31.823 0.026 0.000 0.713 12 V HN 0.825 nan 8.190 nan 0.000 0.465 13 D N -1.471 118.921 120.400 -0.014 0.000 2.685 13 D HA 0.380 5.021 4.640 0.002 0.000 0.236 13 D C -1.182 175.091 176.300 -0.045 0.000 1.233 13 D CA -0.558 53.436 54.000 -0.011 0.000 0.760 13 D CB 1.782 42.593 40.800 0.017 0.000 1.410 13 D HN 0.038 nan 8.370 nan 0.000 0.439 14 K N 1.468 121.853 120.400 -0.025 0.000 2.443 14 K HA 0.796 5.117 4.320 0.002 0.000 0.252 14 K C -1.896 174.734 176.600 0.049 0.000 0.933 14 K CA -0.816 55.456 56.287 -0.026 0.000 0.792 14 K CB 2.065 34.541 32.500 -0.040 0.000 1.185 14 K HN 0.207 nan 8.250 nan 0.000 0.425 15 V N 2.627 122.606 119.914 0.109 0.000 2.971 15 V HA 0.255 4.376 4.120 0.002 0.000 0.309 15 V C 0.262 176.486 176.094 0.217 0.000 1.130 15 V CA -0.350 62.030 62.300 0.134 0.000 0.964 15 V CB 2.382 34.271 31.823 0.109 0.000 1.029 15 V HN 0.986 nan 8.190 nan 0.000 0.427 16 S N 3.053 118.859 115.700 0.178 0.000 2.501 16 S HA 0.501 4.972 4.470 0.002 0.000 0.220 16 S C 0.433 175.212 174.600 0.299 0.000 0.997 16 S CA 0.482 58.802 58.200 0.200 0.000 0.919 16 S CB 0.354 63.622 63.200 0.114 0.000 0.778 16 S HN 1.423 nan 8.310 nan 0.000 0.523 17 A N 0.785 123.745 122.820 0.234 0.000 2.486 17 A HA 0.826 5.147 4.320 0.002 0.000 0.300 17 A C -1.135 176.391 177.584 -0.096 0.000 1.048 17 A CA -0.688 51.425 52.037 0.126 0.000 0.696 17 A CB 1.257 20.297 19.000 0.068 0.000 1.278 17 A HN 0.282 nan 8.150 nan 0.000 0.405 18 L N 0.396 121.393 121.223 -0.376 0.000 2.479 18 L HA 0.779 5.121 4.340 0.002 0.000 0.255 18 L C -0.206 176.492 176.870 -0.288 0.000 1.026 18 L CA -0.642 53.970 54.840 -0.380 0.000 0.842 18 L CB 2.578 44.271 42.059 -0.609 0.000 1.444 18 L HN 0.702 nan 8.230 nan 0.000 0.409 19 S N 1.290 116.887 115.700 -0.173 0.000 2.413 19 S HA 0.417 4.888 4.470 0.002 0.000 0.170 19 S C -1.366 173.193 174.600 -0.068 0.000 1.294 19 S CA -0.505 57.636 58.200 -0.100 0.000 1.201 19 S CB 0.201 63.368 63.200 -0.055 0.000 1.328 19 S HN 0.701 nan 8.310 nan 0.000 0.418 20 E N 0.771 120.933 120.200 -0.064 0.000 2.423 20 E HA 0.522 4.873 4.350 0.002 0.000 0.280 20 E C -1.585 175.018 176.600 0.004 0.000 1.030 20 E CA -1.202 55.181 56.400 -0.030 0.000 0.812 20 E CB 1.053 30.729 29.700 -0.041 0.000 1.313 20 E HN 0.148 nan 8.360 nan 0.000 0.456 21 V N 2.168 122.101 119.914 0.031 0.000 2.385 21 V HA 0.286 4.407 4.120 0.002 0.000 0.269 21 V C -2.116 173.999 176.094 0.035 0.000 1.043 21 V CA -1.537 60.806 62.300 0.071 0.000 0.906 21 V CB 0.455 32.342 31.823 0.106 0.000 0.995 21 V HN 0.600 nan 8.190 nan 0.000 0.467 22 P HA 0.049 nan 4.420 nan 0.000 0.267 22 P C 0.725 178.046 177.300 0.035 0.000 1.200 22 P CA -0.201 62.932 63.100 0.055 0.000 0.772 22 P CB 0.500 32.263 31.700 0.105 0.000 0.855 23 M N 3.226 122.787 119.600 -0.065 0.000 2.279 23 M HA -0.044 4.437 4.480 0.002 0.000 0.264 23 M C 1.786 178.049 176.300 -0.062 0.000 1.062 23 M CA 2.088 57.240 55.300 -0.246 0.000 1.099 23 M CB -1.396 30.750 32.600 -0.758 0.000 1.394 23 M HN 0.444 nan 8.290 nan 0.000 0.426 24 G N -0.952 108.008 108.800 0.266 0.000 2.418 24 G HA2 -0.132 3.829 3.960 0.002 0.000 0.217 24 G HA3 -0.132 3.829 3.960 0.002 0.000 0.217 24 G C 1.404 176.470 174.900 0.276 0.000 1.158 24 G CA 1.044 46.388 45.100 0.407 0.000 0.771 24 G HN 0.402 nan 8.290 nan 0.000 0.545 25 V N 0.947 121.021 119.914 0.267 0.000 2.343 25 V HA -0.189 3.932 4.120 0.002 0.000 0.247 25 V C 2.699 178.810 176.094 0.027 0.000 1.051 25 V CA 2.232 64.637 62.300 0.175 0.000 1.036 25 V CB -0.523 31.406 31.823 0.177 0.000 0.654 25 V HN 0.495 nan 8.190 nan 0.000 0.451 26 E N -0.192 120.006 120.200 -0.004 0.000 2.051 26 E HA -0.188 4.163 4.350 0.002 0.000 0.192 26 E C 2.218 178.798 176.600 -0.033 0.000 0.991 26 E CA 1.542 57.898 56.400 -0.074 0.000 0.799 26 E CB -0.147 29.503 29.700 -0.083 0.000 0.748 26 E HN 0.549 nan 8.360 nan 0.000 0.449 27 I N 1.671 122.269 120.570 0.046 0.000 2.761 27 I HA -0.131 4.040 4.170 0.002 0.000 0.261 27 I C 2.053 178.299 176.117 0.215 0.000 1.198 27 I CA 0.553 61.932 61.300 0.132 0.000 1.482 27 I CB 0.279 38.407 38.000 0.214 0.000 1.100 27 I HN -0.011 nan 8.210 nan 0.000 0.445 28 V N -1.353 118.625 119.914 0.107 0.000 3.573 28 V HA 0.100 4.221 4.120 0.002 0.000 0.270 28 V C 0.709 176.770 176.094 -0.056 0.000 1.221 28 V CA 0.530 62.809 62.300 -0.034 0.000 1.163 28 V CB -0.891 30.852 31.823 -0.133 0.000 0.847 28 V HN 0.616 nan 8.190 nan 0.000 0.468 29 E N -0.837 119.326 120.200 -0.062 0.000 2.957 29 E HA -0.287 4.064 4.350 0.002 0.000 0.287 29 E C 1.370 177.842 176.600 -0.212 0.000 0.976 29 E CA 0.496 56.825 56.400 -0.118 0.000 0.907 29 E CB -1.896 27.761 29.700 -0.071 0.000 1.456 29 E HN 0.851 nan 8.360 nan 0.000 0.421 30 A N 0.321 122.980 122.820 -0.268 0.000 1.883 30 A HA -0.115 4.206 4.320 0.002 0.000 0.217 30 A C -0.328 176.675 177.584 -0.967 0.000 1.186 30 A CA 1.853 53.633 52.037 -0.428 0.000 0.624 30 A CB -0.934 17.924 19.000 -0.236 0.000 0.822 30 A HN 0.243 nan 8.150 nan 0.000 0.444 31 P HA -0.069 nan 4.420 nan 0.000 0.220 31 P C 1.522 178.523 177.300 -0.498 0.000 1.148 31 P CA 1.614 63.960 63.100 -1.257 0.000 0.803 31 P CB -0.085 31.075 31.700 -0.900 0.000 0.782 32 A N -0.408 122.218 122.820 -0.323 0.000 2.067 32 A HA -0.090 4.231 4.320 0.002 0.000 0.219 32 A C 1.907 179.441 177.584 -0.084 0.000 1.158 32 A CA 1.884 53.831 52.037 -0.150 0.000 0.661 32 A CB -1.275 17.658 19.000 -0.112 0.000 0.801 32 A HN 0.247 nan 8.150 nan 0.000 0.452 33 V N -6.377 113.482 119.914 -0.091 0.000 3.528 33 V HA 0.152 4.273 4.120 0.002 0.000 0.294 33 V C 1.529 177.710 176.094 0.145 0.000 1.404 33 V CA -0.317 61.991 62.300 0.013 0.000 1.065 33 V CB -0.872 30.959 31.823 0.013 0.000 0.904 33 V HN 0.527 nan 8.190 nan 0.000 0.435 34 W N 1.974 123.281 121.300 0.011 0.000 2.342 34 W HA -0.011 4.650 4.660 0.002 0.000 0.297 34 W C 2.696 179.221 176.519 0.011 0.000 1.213 34 W CA 1.890 59.242 57.345 0.011 0.000 1.251 34 W CB -0.454 29.012 29.460 0.011 0.000 1.136 34 W HN 0.349 nan 8.180 nan 0.000 0.526 35 R N 0.401 121.042 120.500 0.235 0.000 2.062 35 R HA -0.058 4.283 4.340 0.002 0.000 0.229 35 R C 2.279 178.638 176.300 0.097 0.000 1.128 35 R CA 1.802 57.983 56.100 0.135 0.000 0.960 35 R CB -0.624 29.738 30.300 0.104 0.000 0.855 35 R HN -0.046 nan 8.270 nan 0.000 0.432 36 A N 0.483 123.356 122.820 0.088 0.000 2.019 36 A HA -0.129 4.192 4.320 0.002 0.000 0.219 36 A C 1.973 179.600 177.584 0.072 0.000 1.164 36 A CA 1.753 53.829 52.037 0.066 0.000 0.644 36 A CB -0.381 18.649 19.000 0.049 0.000 0.805 36 A HN 0.578 nan 8.150 nan 0.000 0.449 37 S N -1.836 113.924 115.700 0.100 0.000 2.575 37 S HA 0.460 4.931 4.470 0.002 0.000 0.215 37 S C 1.026 175.673 174.600 0.078 0.000 0.966 37 S CA 0.941 59.200 58.200 0.098 0.000 0.911 37 S CB -0.304 62.975 63.200 0.133 0.000 0.780 37 S HN 1.908 nan 8.310 nan 0.000 0.514 38 A N 1.841 124.701 122.820 0.066 0.000 2.748 38 A HA -0.270 4.051 4.320 0.002 0.000 0.297 38 A C 1.023 178.603 177.584 -0.006 0.000 1.508 38 A CA 1.247 53.301 52.037 0.028 0.000 0.799 38 A CB -2.628 16.385 19.000 0.021 0.000 1.011 38 A HN 0.719 nan 8.150 nan 0.000 0.500 39 K N -3.599 116.804 120.400 0.006 0.000 3.048 39 K HA -0.226 4.095 4.320 0.002 0.000 0.274 39 K C 1.262 177.830 176.600 -0.053 0.000 1.098 39 K CA 1.325 57.540 56.287 -0.120 0.000 0.807 39 K CB -2.058 30.227 32.500 -0.359 0.000 1.217 39 K HN 2.445 nan 8.250 nan 0.000 0.477 40 G N -1.114 107.697 108.800 0.018 0.000 2.141 40 G HA2 -0.251 3.710 3.960 0.002 0.000 0.242 40 G HA3 -0.251 3.710 3.960 0.002 0.000 0.242 40 G C 0.244 175.151 174.900 0.012 0.000 0.982 40 G CA 0.281 45.396 45.100 0.026 0.000 0.662 40 G HN 0.890 nan 8.290 nan 0.000 0.527 41 A N -0.364 122.456 122.820 -0.000 0.000 2.531 41 A HA 0.605 4.926 4.320 0.002 0.000 0.236 41 A C 2.127 179.723 177.584 0.021 0.000 1.062 41 A CA 2.135 54.174 52.037 0.003 0.000 0.760 41 A CB -0.075 18.923 19.000 -0.004 0.000 0.995 41 A HN 2.413 nan 8.150 nan 0.000 0.501 42 G N 0.530 109.347 108.800 0.028 0.000 2.199 42 G HA2 -0.190 3.771 3.960 0.002 0.000 0.254 42 G HA3 -0.190 3.771 3.960 0.002 0.000 0.254 42 G C 0.171 175.099 174.900 0.047 0.000 0.982 42 G CA 0.546 45.669 45.100 0.038 0.000 0.632 42 G HN 0.888 nan 8.290 nan 0.000 0.529 43 Q N -0.242 119.584 119.800 0.044 0.000 2.257 43 Q HA 0.791 5.132 4.340 0.002 0.000 0.262 43 Q C 0.156 176.188 176.000 0.053 0.000 0.997 43 Q CA -0.386 55.447 55.803 0.050 0.000 0.873 43 Q CB 1.931 30.695 28.738 0.043 0.000 1.312 43 Q HN 0.511 nan 8.270 nan 0.000 0.450 44 I N 2.025 122.630 120.570 0.059 0.000 2.534 44 I HA 0.369 4.540 4.170 0.002 0.000 0.288 44 I C -0.778 175.359 176.117 0.033 0.000 1.077 44 I CA -0.811 60.520 61.300 0.052 0.000 1.051 44 I CB 1.727 39.776 38.000 0.082 0.000 1.234 44 I HN 0.375 nan 8.210 nan 0.000 0.425 45 I N 4.783 125.365 120.570 0.020 0.000 2.339 45 I HA 0.381 4.552 4.170 0.002 0.000 0.290 45 I C 0.843 176.969 176.117 0.014 0.000 0.994 45 I CA 0.005 61.316 61.300 0.018 0.000 1.191 45 I CB 1.642 39.651 38.000 0.014 0.000 1.343 45 I HN 0.617 nan 8.210 nan 0.000 0.458 46 G N 6.069 114.881 108.800 0.019 0.000 2.360 46 G HA2 0.423 4.384 3.960 0.002 0.000 0.279 46 G HA3 0.423 4.384 3.960 0.002 0.000 0.279 46 G C -0.357 174.564 174.900 0.035 0.000 1.189 46 G CA -0.240 44.885 45.100 0.040 0.000 0.941 46 G HN 0.391 nan 8.290 nan 0.000 0.445 47 V N 5.309 125.231 119.914 0.014 0.000 2.318 47 V HA 0.216 4.337 4.120 0.002 0.000 0.271 47 V C 0.382 176.488 176.094 0.020 0.000 1.030 47 V CA -0.464 61.841 62.300 0.009 0.000 0.844 47 V CB 0.773 32.583 31.823 -0.022 0.000 1.015 47 V HN 0.602 nan 8.190 nan 0.000 0.460 48 I N 5.355 125.957 120.570 0.054 0.000 2.281 48 I HA 0.430 4.601 4.170 0.002 0.000 0.293 48 I C 0.261 176.438 176.117 0.101 0.000 1.085 48 I CA 0.541 61.884 61.300 0.072 0.000 1.257 48 I CB 0.317 38.372 38.000 0.091 0.000 1.430 48 I HN 0.675 nan 8.210 nan 0.000 0.489 49 D N 2.473 122.932 120.400 0.099 0.000 3.650 49 D HA 0.061 4.702 4.640 0.002 0.000 0.341 49 D C 0.555 176.935 176.300 0.133 0.000 1.479 49 D CA -0.049 54.038 54.000 0.144 0.000 0.963 49 D CB 1.377 42.272 40.800 0.159 0.000 1.449 49 D HN 0.361 nan 8.370 nan 0.000 0.601 50 T N -0.766 113.879 114.554 0.151 0.000 3.219 50 T HA 0.498 4.849 4.350 0.002 0.000 0.249 50 T C 0.991 175.752 174.700 0.102 0.000 1.099 50 T CA 1.000 63.176 62.100 0.126 0.000 0.988 50 T CB -0.130 68.824 68.868 0.144 0.000 0.999 50 T HN 0.848 nan 8.240 nan 0.000 0.550 51 G N -0.396 108.459 108.800 0.091 0.000 2.582 51 G HA2 -0.008 3.953 3.960 0.002 0.000 0.222 51 G HA3 -0.008 3.953 3.960 0.002 0.000 0.222 51 G C -0.578 174.363 174.900 0.068 0.000 1.311 51 G CA -0.626 44.538 45.100 0.106 0.000 0.915 51 G HN 1.005 nan 8.290 nan 0.000 0.528 52 C N -0.706 118.643 119.300 0.082 0.000 2.985 52 C HA 0.700 5.161 4.460 0.002 0.000 0.314 52 C C 0.297 175.292 174.990 0.009 0.000 1.215 52 C CA -0.255 58.779 59.018 0.026 0.000 1.414 52 C CB 1.504 29.257 27.740 0.022 0.000 1.842 52 C HN 1.038 nan 8.230 nan 0.000 0.477 53 Q N 2.936 122.727 119.800 -0.016 0.000 2.301 53 Q HA 0.142 4.483 4.340 0.002 0.000 0.262 53 Q C 0.554 176.560 176.000 0.011 0.000 1.168 53 Q CA 0.163 55.960 55.803 -0.010 0.000 0.908 53 Q CB 0.835 29.588 28.738 0.025 0.000 1.348 53 Q HN 0.781 nan 8.270 nan 0.000 0.441 54 V N 3.286 123.185 119.914 -0.025 0.000 2.809 54 V HA -0.163 3.958 4.120 0.002 0.000 0.256 54 V C 1.341 177.432 176.094 -0.004 0.000 1.080 54 V CA 1.905 64.200 62.300 -0.008 0.000 1.102 54 V CB -0.227 31.560 31.823 -0.061 0.000 0.705 54 V HN 0.801 nan 8.190 nan 0.000 0.475 55 D N -1.756 118.631 120.400 -0.021 0.000 2.388 55 D HA -0.060 4.581 4.640 0.002 0.000 0.221 55 D C 0.789 177.083 176.300 -0.009 0.000 1.133 55 D CA -0.396 53.590 54.000 -0.022 0.000 0.831 55 D CB -0.603 40.165 40.800 -0.053 0.000 0.962 55 D HN 0.424 nan 8.370 nan 0.000 0.502 56 H N 2.011 121.046 119.070 -0.059 0.000 2.964 56 H HA 0.034 4.591 4.556 0.002 0.000 0.328 56 H C -1.439 173.864 175.328 -0.041 0.000 1.030 56 H CA -0.820 55.188 56.048 -0.067 0.000 1.445 56 H CB 1.573 31.283 29.762 -0.087 0.000 1.449 56 H HN -0.096 nan 8.280 nan 0.000 0.581 57 P HA -0.123 nan 4.420 nan 0.000 0.218 57 P C 0.816 178.217 177.300 0.169 0.000 1.148 57 P CA 1.144 64.272 63.100 0.047 0.000 0.822 57 P CB 0.392 32.085 31.700 -0.011 0.000 0.784 58 D N -1.131 119.490 120.400 0.368 0.000 2.347 58 D HA 0.050 4.691 4.640 0.002 0.000 0.215 58 D C 1.691 178.040 176.300 0.083 0.000 0.976 58 D CA 0.799 54.918 54.000 0.199 0.000 0.884 58 D CB 0.332 41.246 40.800 0.190 0.000 0.915 58 D HN 0.275 nan 8.370 nan 0.000 0.526 59 L N -0.285 120.993 121.223 0.092 0.000 2.685 59 L HA 0.247 4.588 4.340 0.002 0.000 0.235 59 L C 2.373 179.258 176.870 0.025 0.000 1.070 59 L CA 0.113 54.962 54.840 0.015 0.000 0.888 59 L CB 0.011 42.051 42.059 -0.031 0.000 1.203 59 L HN -0.176 nan 8.230 nan 0.000 0.499 60 A N 1.577 124.424 122.820 0.044 0.000 1.933 60 A HA -0.224 4.097 4.320 0.002 0.000 0.218 60 A C 2.114 179.708 177.584 0.018 0.000 1.175 60 A CA 1.926 53.978 52.037 0.026 0.000 0.628 60 A CB -0.460 18.551 19.000 0.019 0.000 0.814 60 A HN 0.620 nan 8.150 nan 0.000 0.444 61 E N -0.974 119.236 120.200 0.016 0.000 2.418 61 E HA -0.128 4.223 4.350 0.002 0.000 0.197 61 E C 1.558 178.162 176.600 0.007 0.000 1.026 61 E CA 0.489 56.896 56.400 0.011 0.000 0.862 61 E CB -0.117 29.586 29.700 0.005 0.000 0.799 61 E HN 0.433 nan 8.360 nan 0.000 0.518 62 R N 0.598 121.100 120.500 0.002 0.000 2.223 62 R HA 0.264 4.605 4.340 0.002 0.000 0.198 62 R C 0.743 177.041 176.300 -0.003 0.000 0.984 62 R CA 0.131 56.228 56.100 -0.005 0.000 1.018 62 R CB 0.139 30.427 30.300 -0.020 0.000 0.945 62 R HN 0.249 nan 8.270 nan 0.000 0.479 63 I N 2.877 123.446 120.570 -0.002 0.000 2.396 63 I HA 0.000 4.171 4.170 0.002 0.000 0.289 63 I C 1.214 177.334 176.117 0.004 0.000 1.056 63 I CA -0.193 61.097 61.300 -0.017 0.000 1.365 63 I CB 0.917 38.914 38.000 -0.005 0.000 1.407 63 I HN -0.029 nan 8.210 nan 0.000 0.509 64 I N 2.806 123.374 120.570 -0.002 0.000 3.956 64 I HA 0.580 4.752 4.170 0.002 0.000 0.333 64 I C 0.722 176.885 176.117 0.077 0.000 1.302 64 I CA -0.224 61.124 61.300 0.079 0.000 1.122 64 I CB -0.201 37.895 38.000 0.161 0.000 1.013 64 I HN 0.559 nan 8.210 nan 0.000 0.405 65 G N -1.077 107.619 108.800 -0.174 0.000 2.324 65 G HA2 0.568 4.529 3.960 0.002 0.000 0.293 65 G HA3 0.568 4.529 3.960 0.002 0.000 0.293 65 G C -0.959 173.059 174.900 -1.470 0.000 1.297 65 G CA -0.152 44.678 45.100 -0.450 0.000 0.853 65 G HN 0.714 nan 8.290 nan 0.000 0.535 66 G N -2.344 105.294 108.800 -1.937 0.000 2.451 66 G HA2 0.738 4.699 3.960 0.002 0.000 0.292 66 G HA3 0.738 4.699 3.960 0.002 0.000 0.292 66 G C -1.967 172.073 174.900 -1.434 0.000 1.427 66 G CA 0.424 43.955 45.100 -2.615 0.000 0.792 66 G HN 1.906 nan 8.290 nan 0.000 0.498 67 V N -0.043 119.295 119.914 -0.960 0.000 3.000 67 V HA 0.730 4.851 4.120 0.002 0.000 0.300 67 V C -1.655 174.328 176.094 -0.184 0.000 1.251 67 V CA -0.987 61.110 62.300 -0.337 0.000 0.972 67 V CB 2.315 33.842 31.823 -0.493 0.000 1.065 67 V HN 1.071 nan 8.190 nan 0.000 0.431 68 N N 4.738 123.422 118.700 -0.025 0.000 2.424 68 N HA 0.528 5.269 4.740 0.002 0.000 0.271 68 N C -0.199 175.214 175.510 -0.162 0.000 0.985 68 N CA -0.425 52.601 53.050 -0.040 0.000 0.921 68 N CB 1.443 39.968 38.487 0.063 0.000 1.149 68 N HN 0.661 nan 8.380 nan 0.000 0.492 69 L N 1.463 122.533 121.223 -0.256 0.000 2.910 69 L HA 0.298 4.639 4.340 0.002 0.000 0.252 69 L C 0.433 176.805 176.870 -0.829 0.000 1.195 69 L CA -0.018 54.593 54.840 -0.382 0.000 1.003 69 L CB 0.367 42.272 42.059 -0.256 0.000 1.328 69 L HN 0.463 nan 8.230 nan 0.000 0.540 70 T N -0.930 113.153 114.554 -0.784 0.000 2.948 70 T HA 0.176 4.527 4.350 0.002 0.000 0.285 70 T C 1.287 175.509 174.700 -0.795 0.000 1.019 70 T CA -0.168 61.207 62.100 -1.209 0.000 1.013 70 T CB 1.816 70.344 68.868 -0.567 0.000 1.117 70 T HN 0.232 nan 8.240 nan 0.000 0.533 71 T N -0.877 113.298 114.554 -0.632 0.000 3.148 71 T HA 0.099 4.450 4.350 0.002 0.000 0.253 71 T C 0.295 174.880 174.700 -0.192 0.000 1.134 71 T CA -0.186 61.782 62.100 -0.220 0.000 1.051 71 T CB -0.239 68.641 68.868 0.019 0.000 0.959 71 T HN 0.366 nan 8.240 nan 0.000 0.525 72 D N 1.777 121.991 120.400 -0.309 0.000 2.400 72 D HA 0.121 4.762 4.640 0.002 0.000 0.238 72 D C 0.171 176.210 176.300 -0.435 0.000 1.157 72 D CA 0.159 53.866 54.000 -0.489 0.000 0.889 72 D CB -0.055 40.220 40.800 -0.876 0.000 1.199 72 D HN 0.343 nan 8.370 nan 0.000 0.436 73 Y N -0.715 119.563 120.300 -0.037 0.000 3.929 73 Y HA -0.169 4.382 4.550 0.001 0.000 0.225 73 Y C 1.421 177.296 175.900 -0.042 0.000 1.200 73 Y CA 0.510 58.584 58.100 -0.043 0.000 1.791 73 Y CB -2.290 36.135 38.460 -0.059 0.000 1.561 73 Y HN 0.735 nan 8.280 nan 0.000 0.657 74 G N -1.011 107.821 108.800 0.053 0.000 2.283 74 G HA2 0.118 4.079 3.960 0.002 0.000 0.280 74 G HA3 0.118 4.079 3.960 0.002 0.000 0.280 74 G C 1.357 176.258 174.900 0.001 0.000 1.029 74 G CA 1.187 46.300 45.100 0.022 0.000 0.840 74 G HN 2.202 nan 8.290 nan 0.000 0.505 75 G N -0.717 108.061 108.800 -0.037 0.000 2.225 75 G HA2 -0.216 3.745 3.960 0.002 0.000 0.267 75 G HA3 -0.216 3.745 3.960 0.002 0.000 0.267 75 G C 0.249 175.137 174.900 -0.021 0.000 1.024 75 G CA 1.029 46.087 45.100 -0.070 0.000 0.784 75 G HN 1.479 nan 8.290 nan 0.000 0.507 76 D N 0.128 120.547 120.400 0.032 0.000 2.382 76 D HA 0.237 4.878 4.640 0.002 0.000 0.259 76 D C 1.429 177.756 176.300 0.046 0.000 1.224 76 D CA -0.135 53.889 54.000 0.040 0.000 0.894 76 D CB 0.345 41.175 40.800 0.051 0.000 1.127 76 D HN 0.505 nan 8.370 nan 0.000 0.487 77 E N 1.438 121.658 120.200 0.033 0.000 2.358 77 E HA -0.094 4.257 4.350 0.002 0.000 0.195 77 E C 1.437 178.098 176.600 0.101 0.000 1.010 77 E CA 0.903 57.328 56.400 0.043 0.000 0.856 77 E CB 0.187 29.913 29.700 0.042 0.000 0.795 77 E HN 0.638 nan 8.360 nan 0.000 0.504 78 T N -1.216 113.388 114.554 0.083 0.000 3.129 78 T HA 0.001 4.352 4.350 0.002 0.000 0.251 78 T C 0.720 175.381 174.700 -0.066 0.000 1.117 78 T CA -0.173 61.981 62.100 0.090 0.000 1.034 78 T CB 0.045 68.935 68.868 0.037 0.000 0.968 78 T HN -0.160 nan 8.240 nan 0.000 0.526 79 N N 1.505 120.164 118.700 -0.067 0.000 2.589 79 N HA 0.267 5.008 4.740 0.002 0.000 0.232 79 N C -0.697 174.782 175.510 -0.051 0.000 1.015 79 N CA -1.329 51.573 53.050 -0.247 0.000 0.931 79 N CB 0.371 38.689 38.487 -0.281 0.000 1.150 79 N HN 0.484 nan 8.380 nan 0.000 0.512 80 F N 0.798 120.713 119.950 -0.058 0.000 2.850 80 F HA 0.410 4.938 4.527 0.002 0.000 0.306 80 F C 0.835 176.623 175.800 -0.019 0.000 1.162 80 F CA -1.183 56.805 58.000 -0.019 0.000 1.327 80 F CB -0.932 37.996 39.000 -0.121 0.000 0.953 80 F HN 0.102 nan 8.300 nan 0.000 0.507 81 S N -0.657 114.959 115.700 -0.141 0.000 2.573 81 S HA 0.054 4.525 4.470 0.002 0.000 0.277 81 S C -0.214 174.446 174.600 0.100 0.000 1.346 81 S CA -0.635 57.508 58.200 -0.095 0.000 1.034 81 S CB 0.992 64.032 63.200 -0.266 0.000 0.879 81 S HN 0.346 nan 8.310 nan 0.000 0.528 82 D N 0.317 120.747 120.400 0.050 0.000 2.295 82 D HA 0.172 4.813 4.640 0.002 0.000 0.248 82 D C 0.564 176.903 176.300 0.064 0.000 1.154 82 D CA -0.427 53.609 54.000 0.061 0.000 0.857 82 D CB 0.163 40.957 40.800 -0.010 0.000 1.117 82 D HN 0.806 nan 8.370 nan 0.000 0.468 83 N N 2.369 121.136 118.700 0.112 0.000 2.234 83 N HA 0.024 4.765 4.740 0.002 0.000 0.227 83 N C 0.469 176.007 175.510 0.047 0.000 1.151 83 N CA -0.481 52.623 53.050 0.091 0.000 0.865 83 N CB 0.463 39.040 38.487 0.151 0.000 1.066 83 N HN 0.169 nan 8.380 nan 0.000 0.515 84 N N 0.360 119.075 118.700 0.025 0.000 2.782 84 N HA 0.103 4.844 4.740 0.002 0.000 0.244 84 N C 1.174 176.651 175.510 -0.055 0.000 1.029 84 N CA 1.612 54.688 53.050 0.043 0.000 0.999 84 N CB 0.839 39.393 38.487 0.112 0.000 1.634 84 N HN 0.336 nan 8.380 nan 0.000 0.478 85 G N 0.496 109.188 108.800 -0.180 0.000 2.391 85 G HA2 -0.237 3.724 3.960 0.002 0.000 0.204 85 G HA3 -0.237 3.724 3.960 0.002 0.000 0.204 85 G C 0.932 175.734 174.900 -0.164 0.000 1.012 85 G CA 0.490 45.237 45.100 -0.588 0.000 0.651 85 G HN 0.542 nan 8.290 nan 0.000 0.494 86 H N 1.657 120.738 119.070 0.020 0.000 2.321 86 H HA -0.047 4.510 4.556 0.002 0.000 0.300 86 H C 2.719 178.074 175.328 0.045 0.000 1.087 86 H CA 2.591 58.674 56.048 0.058 0.000 1.319 86 H CB -0.629 29.163 29.762 0.051 0.000 1.379 86 H HN 0.449 nan 8.280 nan 0.000 0.501 87 G N -0.362 108.442 108.800 0.007 0.000 2.442 87 G HA2 -0.273 3.688 3.960 0.002 0.000 0.219 87 G HA3 -0.273 3.688 3.960 0.002 0.000 0.219 87 G C 1.747 176.594 174.900 -0.088 0.000 1.141 87 G CA 1.378 46.464 45.100 -0.023 0.000 0.763 87 G HN 0.440 nan 8.290 nan 0.000 0.554 88 T N -0.574 113.926 114.554 -0.091 0.000 2.904 88 T HA -0.054 4.297 4.350 0.002 0.000 0.267 88 T C 1.987 176.621 174.700 -0.110 0.000 1.059 88 T CA 1.421 63.453 62.100 -0.112 0.000 1.137 88 T CB -0.233 68.554 68.868 -0.135 0.000 0.879 88 T HN 0.565 nan 8.240 nan 0.000 0.467 89 H N 0.738 119.714 119.070 -0.157 0.000 2.326 89 H HA -0.005 4.552 4.556 0.002 0.000 0.301 89 H C 2.091 177.294 175.328 -0.209 0.000 1.081 89 H CA 1.424 57.395 56.048 -0.127 0.000 1.334 89 H CB -0.414 29.300 29.762 -0.081 0.000 1.385 89 H HN 0.063 nan 8.280 nan 0.000 0.504 90 V N 0.975 120.767 119.914 -0.203 0.000 2.231 90 V HA -0.345 3.776 4.120 0.002 0.000 0.248 90 V C 2.751 178.746 176.094 -0.165 0.000 1.054 90 V CA 1.990 64.177 62.300 -0.188 0.000 1.015 90 V CB -1.389 30.335 31.823 -0.166 0.000 0.638 90 V HN 0.716 nan 8.190 nan 0.000 0.444 91 A N 0.400 123.134 122.820 -0.143 0.000 1.917 91 A HA -0.177 4.144 4.320 0.002 0.000 0.219 91 A C 2.417 179.914 177.584 -0.145 0.000 1.182 91 A CA 2.252 54.216 52.037 -0.121 0.000 0.633 91 A CB -1.345 17.589 19.000 -0.110 0.000 0.819 91 A HN 0.583 nan 8.150 nan 0.000 0.448 92 G N -1.418 107.265 108.800 -0.195 0.000 2.418 92 G HA2 -0.150 3.811 3.960 0.002 0.000 0.217 92 G HA3 -0.150 3.811 3.960 0.002 0.000 0.217 92 G C 1.577 176.370 174.900 -0.177 0.000 1.158 92 G CA 1.644 46.628 45.100 -0.194 0.000 0.771 92 G HN 0.442 nan 8.290 nan 0.000 0.545 93 T N 0.803 115.210 114.554 -0.246 0.000 2.777 93 T HA -0.090 4.261 4.350 0.002 0.000 0.266 93 T C 2.588 177.178 174.700 -0.184 0.000 1.040 93 T CA 1.197 63.134 62.100 -0.272 0.000 1.141 93 T CB -0.241 68.381 68.868 -0.410 0.000 0.868 93 T HN 0.065 nan 8.240 nan 0.000 0.444 94 V N 0.994 120.824 119.914 -0.141 0.000 2.255 94 V HA -0.020 4.101 4.120 0.002 0.000 0.247 94 V C 1.991 178.061 176.094 -0.040 0.000 1.051 94 V CA 1.819 64.075 62.300 -0.073 0.000 1.018 94 V CB -0.585 31.204 31.823 -0.057 0.000 0.641 94 V HN 0.586 nan 8.190 nan 0.000 0.445 95 A N -1.561 121.227 122.820 -0.055 0.000 2.504 95 A HA 0.685 5.006 4.320 0.002 0.000 0.263 95 A C 0.539 178.089 177.584 -0.056 0.000 0.885 95 A CA 0.320 52.329 52.037 -0.046 0.000 1.086 95 A CB -0.313 18.663 19.000 -0.041 0.000 1.203 95 A HN 0.573 nan 8.150 nan 0.000 0.496 96 A N 0.812 123.597 122.820 -0.058 0.000 2.567 96 A HA 0.514 4.835 4.320 0.002 0.000 0.240 96 A C 0.945 178.502 177.584 -0.044 0.000 1.053 96 A CA 0.677 52.688 52.037 -0.045 0.000 0.755 96 A CB -0.206 18.778 19.000 -0.027 0.000 0.978 96 A HN 1.823 nan 8.150 nan 0.000 0.507 97 A N 2.540 125.339 122.820 -0.034 0.000 2.332 97 A HA 0.433 4.754 4.320 0.002 0.000 0.258 97 A C 0.349 177.900 177.584 -0.054 0.000 1.087 97 A CA -0.369 51.634 52.037 -0.058 0.000 0.802 97 A CB 0.098 19.079 19.000 -0.032 0.000 1.042 97 A HN 0.834 nan 8.150 nan 0.000 0.489 98 E N 0.870 121.012 120.200 -0.097 0.000 2.104 98 E HA 0.332 4.683 4.350 0.002 0.000 0.278 98 E C 0.110 176.689 176.600 -0.035 0.000 1.127 98 E CA 0.158 56.512 56.400 -0.076 0.000 0.897 98 E CB 0.447 30.069 29.700 -0.130 0.000 1.043 98 E HN 0.743 nan 8.360 nan 0.000 0.410 99 T N -1.243 113.308 114.554 -0.005 0.000 2.831 99 T HA 0.419 4.770 4.350 0.002 0.000 0.287 99 T C 1.195 175.904 174.700 0.016 0.000 1.070 99 T CA -0.486 61.621 62.100 0.012 0.000 1.010 99 T CB 1.388 70.277 68.868 0.034 0.000 1.264 99 T HN 0.281 nan 8.240 nan 0.000 0.532 100 G N 0.427 109.239 108.800 0.019 0.000 2.443 100 G HA2 0.246 4.207 3.960 0.002 0.000 0.219 100 G HA3 0.246 4.207 3.960 0.002 0.000 0.219 100 G C 0.715 175.625 174.900 0.018 0.000 1.131 100 G CA 0.899 46.008 45.100 0.016 0.000 0.775 100 G HN 1.241 nan 8.290 nan 0.000 0.547 101 S N -2.553 113.165 115.700 0.030 0.000 2.911 101 S HA 0.798 5.269 4.470 0.002 0.000 0.319 101 S C 0.459 175.087 174.600 0.046 0.000 1.154 101 S CA 0.358 58.572 58.200 0.024 0.000 0.857 101 S CB 1.618 64.831 63.200 0.021 0.000 1.279 101 S HN 1.745 nan 8.310 nan 0.000 0.593 102 G N -0.317 108.476 108.800 -0.012 0.000 2.488 102 G HA2 0.048 4.009 3.960 0.002 0.000 0.237 102 G HA3 0.048 4.009 3.960 0.002 0.000 0.237 102 G C -0.091 174.755 174.900 -0.091 0.000 1.209 102 G CA 0.438 45.514 45.100 -0.040 0.000 0.929 102 G HN 2.139 nan 8.290 nan 0.000 0.578 103 V N -2.887 117.055 119.914 0.047 0.000 3.181 103 V HA 0.960 5.081 4.120 0.002 0.000 0.314 103 V C 0.208 176.334 176.094 0.052 0.000 1.173 103 V CA -0.433 61.882 62.300 0.026 0.000 1.052 103 V CB 1.603 33.453 31.823 0.045 0.000 1.123 103 V HN 1.619 nan 8.190 nan 0.000 0.454 104 V N 0.103 120.052 119.914 0.059 0.000 2.760 104 V HA 0.812 4.933 4.120 0.002 0.000 0.309 104 V C 0.728 176.875 176.094 0.088 0.000 1.077 104 V CA 0.278 62.614 62.300 0.060 0.000 0.910 104 V CB 1.404 33.292 31.823 0.109 0.000 1.008 104 V HN 1.370 nan 8.190 nan 0.000 0.424 105 G N 1.540 110.368 108.800 0.048 0.000 2.543 105 G HA2 0.437 4.399 3.960 0.002 0.000 0.290 105 G HA3 0.437 4.399 3.960 0.002 0.000 0.290 105 G C 0.994 176.005 174.900 0.184 0.000 1.310 105 G CA -0.163 44.970 45.100 0.054 0.000 1.025 105 G HN 0.518 nan 8.290 nan 0.000 0.502 106 V N 0.400 120.407 119.914 0.154 0.000 2.407 106 V HA 0.048 4.170 4.120 0.002 0.000 0.248 106 V C 1.904 178.212 176.094 0.357 0.000 1.055 106 V CA 2.157 64.618 62.300 0.268 0.000 1.049 106 V CB -0.456 31.459 31.823 0.153 0.000 0.662 106 V HN 0.803 nan 8.190 nan 0.000 0.455 107 A N 0.451 123.361 122.820 0.150 0.000 2.978 107 A HA 0.536 4.857 4.320 0.002 0.000 0.341 107 A C -1.601 175.942 177.584 -0.067 0.000 1.105 107 A CA -0.971 51.102 52.037 0.061 0.000 0.819 107 A CB 0.423 19.459 19.000 0.059 0.000 1.080 107 A HN 0.311 nan 8.150 nan 0.000 0.476 108 P HA -0.019 nan 4.420 nan 0.000 0.242 108 P C 0.472 177.659 177.300 -0.188 0.000 1.197 108 P CA 0.868 63.832 63.100 -0.228 0.000 0.765 108 P CB 0.386 31.852 31.700 -0.391 0.000 0.936 109 K N -0.851 119.449 120.400 -0.166 0.000 2.374 109 K HA 0.316 4.637 4.320 0.002 0.000 0.202 109 K C 0.937 177.509 176.600 -0.048 0.000 1.040 109 K CA -0.292 55.935 56.287 -0.099 0.000 1.085 109 K CB 0.905 33.343 32.500 -0.103 0.000 0.873 109 K HN 0.036 nan 8.250 nan 0.000 0.539 110 A N 1.382 124.180 122.820 -0.036 0.000 2.332 110 A HA 0.262 4.583 4.320 0.002 0.000 0.258 110 A C -0.241 177.340 177.584 -0.004 0.000 1.087 110 A CA -0.130 51.903 52.037 -0.006 0.000 0.802 110 A CB 0.363 19.366 19.000 0.004 0.000 1.042 110 A HN 0.020 nan 8.150 nan 0.000 0.489 111 D N -0.235 120.174 120.400 0.015 0.000 2.326 111 D HA 0.621 5.262 4.640 0.002 0.000 0.251 111 D C -0.587 175.718 176.300 0.008 0.000 1.023 111 D CA 0.082 54.093 54.000 0.018 0.000 0.966 111 D CB 1.334 42.164 40.800 0.050 0.000 1.156 111 D HN 0.373 nan 8.370 nan 0.000 0.494 112 L N 0.971 122.188 121.223 -0.010 0.000 2.365 112 L HA 0.457 4.798 4.340 0.002 0.000 0.273 112 L C -0.949 175.883 176.870 -0.064 0.000 1.000 112 L CA -0.977 53.842 54.840 -0.034 0.000 0.819 112 L CB 1.795 43.820 42.059 -0.056 0.000 1.284 112 L HN 0.214 nan 8.230 nan 0.000 0.418 113 F N 4.380 124.180 119.950 -0.251 0.000 2.402 113 F HA 0.513 5.041 4.527 0.002 0.000 0.355 113 F C -0.366 175.218 175.800 -0.360 0.000 1.123 113 F CA -0.691 57.066 58.000 -0.405 0.000 1.021 113 F CB 0.951 39.576 39.000 -0.626 0.000 1.160 113 F HN 0.141 nan 8.300 nan 0.000 0.451 114 I N 7.872 127.996 120.570 -0.743 0.000 2.312 114 I HA 0.257 4.428 4.170 0.002 0.000 0.291 114 I C -0.131 175.643 176.117 -0.572 0.000 1.031 114 I CA -0.485 60.516 61.300 -0.499 0.000 1.293 114 I CB 0.937 38.690 38.000 -0.411 0.000 1.403 114 I HN 0.499 nan 8.210 nan 0.000 0.484 115 I N 6.380 126.805 120.570 -0.243 0.000 2.371 115 I HA 0.232 4.403 4.170 0.002 0.000 0.282 115 I C 0.545 176.613 176.117 -0.082 0.000 1.031 115 I CA -0.647 60.546 61.300 -0.179 0.000 1.180 115 I CB 0.833 38.794 38.000 -0.065 0.000 1.336 115 I HN 0.451 nan 8.210 nan 0.000 0.467 116 K N 5.518 125.875 120.400 -0.071 0.000 2.278 116 K HA 0.398 4.719 4.320 0.002 0.000 0.289 116 K C 0.641 177.228 176.600 -0.021 0.000 1.080 116 K CA 0.029 56.318 56.287 0.003 0.000 0.934 116 K CB 0.655 33.191 32.500 0.061 0.000 1.093 116 K HN 0.789 nan 8.250 nan 0.000 0.459 117 A N 5.636 128.490 122.820 0.057 0.000 2.469 117 A HA 0.280 4.601 4.320 0.002 0.000 0.245 117 A C -0.211 177.560 177.584 0.311 0.000 1.221 117 A CA -0.298 51.828 52.037 0.149 0.000 0.946 117 A CB 0.338 19.438 19.000 0.165 0.000 1.049 117 A HN 0.587 nan 8.150 nan 0.000 0.529 118 L N -0.016 121.343 121.223 0.226 0.000 2.381 118 L HA 0.481 4.822 4.340 0.002 0.000 0.268 118 L C 0.088 177.067 176.870 0.183 0.000 0.997 118 L CA -0.637 54.357 54.840 0.257 0.000 0.818 118 L CB 2.171 44.344 42.059 0.190 0.000 1.310 118 L HN 0.038 nan 8.230 nan 0.000 0.416 119 S N 0.588 116.419 115.700 0.218 0.000 2.640 119 S HA 0.187 4.658 4.470 0.002 0.000 0.262 119 S C 1.280 175.918 174.600 0.064 0.000 1.232 119 S CA 0.113 58.377 58.200 0.105 0.000 0.988 119 S CB 1.205 64.497 63.200 0.154 0.000 1.034 119 S HN 0.895 nan 8.310 nan 0.000 0.569 120 G N 1.244 110.053 108.800 0.014 0.000 2.475 120 G HA2 -0.243 3.718 3.960 0.002 0.000 0.220 120 G HA3 -0.243 3.718 3.960 0.002 0.000 0.220 120 G C 0.844 175.779 174.900 0.058 0.000 1.125 120 G CA 1.240 46.360 45.100 0.035 0.000 0.755 120 G HN 0.827 nan 8.290 nan 0.000 0.565 121 D N -0.624 119.811 120.400 0.058 0.000 2.349 121 D HA 0.223 4.864 4.640 0.002 0.000 0.224 121 D C 1.656 177.997 176.300 0.068 0.000 1.029 121 D CA 0.710 54.744 54.000 0.056 0.000 0.879 121 D CB -0.526 40.299 40.800 0.042 0.000 0.906 121 D HN 0.546 nan 8.370 nan 0.000 0.528 122 G N -0.365 108.489 108.800 0.091 0.000 2.157 122 G HA2 -0.217 3.744 3.960 0.002 0.000 0.239 122 G HA3 -0.217 3.744 3.960 0.002 0.000 0.239 122 G C 0.230 175.194 174.900 0.107 0.000 0.982 122 G CA 0.354 45.513 45.100 0.098 0.000 0.650 122 G HN 0.944 nan 8.290 nan 0.000 0.527 123 S N -0.988 114.778 115.700 0.110 0.000 2.638 123 S HA 0.982 5.453 4.470 0.002 0.000 0.302 123 S C -0.005 174.664 174.600 0.115 0.000 1.096 123 S CA 0.314 58.573 58.200 0.099 0.000 0.953 123 S CB 2.887 66.115 63.200 0.046 0.000 1.107 123 S HN 1.942 nan 8.310 nan 0.000 0.503 124 G N 0.155 108.964 108.800 0.016 0.000 2.623 124 G HA2 0.510 4.471 3.960 0.002 0.000 0.290 124 G HA3 0.510 4.471 3.960 0.002 0.000 0.290 124 G C -1.714 172.887 174.900 -0.498 0.000 1.437 124 G CA -0.825 44.139 45.100 -0.227 0.000 0.798 124 G HN 0.722 nan 8.290 nan 0.000 0.488 125 E N 0.993 120.460 120.200 -1.221 0.000 2.354 125 E HA 0.034 4.385 4.350 0.002 0.000 0.269 125 E C 1.290 177.581 176.600 -0.515 0.000 1.036 125 E CA -0.750 55.115 56.400 -0.892 0.000 0.876 125 E CB 1.499 30.409 29.700 -1.316 0.000 1.009 125 E HN 0.507 nan 8.360 nan 0.000 0.416 126 M N 3.233 122.567 119.600 -0.444 0.000 2.089 126 M HA -0.179 4.302 4.480 0.002 0.000 0.257 126 M C 1.665 177.726 176.300 -0.398 0.000 1.071 126 M CA 2.564 57.383 55.300 -0.802 0.000 1.096 126 M CB -1.228 31.033 32.600 -0.566 0.000 1.330 126 M HN 0.695 nan 8.290 nan 0.000 0.403 127 G N -0.751 107.918 108.800 -0.220 0.000 2.450 127 G HA2 -0.250 3.711 3.960 0.002 0.000 0.220 127 G HA3 -0.250 3.711 3.960 0.002 0.000 0.220 127 G C 1.078 176.068 174.900 0.149 0.000 1.130 127 G CA 0.826 45.907 45.100 -0.030 0.000 0.760 127 G HN 0.567 nan 8.290 nan 0.000 0.557 128 W N 0.944 122.203 121.300 -0.068 0.000 2.381 128 W HA 0.114 4.775 4.660 0.001 0.000 0.301 128 W C 2.523 179.018 176.519 -0.040 0.000 1.205 128 W CA -0.059 57.264 57.345 -0.036 0.000 1.285 128 W CB -1.101 28.346 29.460 -0.021 0.000 1.133 128 W HN 0.194 nan 8.180 nan 0.000 0.521 129 I N 0.445 121.089 120.570 0.124 0.000 2.142 129 I HA -0.285 3.886 4.170 0.002 0.000 0.240 129 I C 2.552 178.701 176.117 0.052 0.000 1.078 129 I CA 1.719 63.049 61.300 0.049 0.000 1.343 129 I CB -1.393 36.564 38.000 -0.072 0.000 1.046 129 I HN -0.132 nan 8.210 nan 0.000 0.405 130 A N 0.996 123.821 122.820 0.008 0.000 1.902 130 A HA -0.264 4.057 4.320 0.002 0.000 0.217 130 A C 2.425 180.053 177.584 0.073 0.000 1.181 130 A CA 2.009 54.066 52.037 0.033 0.000 0.623 130 A CB -0.589 18.407 19.000 -0.007 0.000 0.818 130 A HN 0.366 nan 8.150 nan 0.000 0.443 131 K N -0.431 120.026 120.400 0.094 0.000 2.147 131 K HA -0.048 4.273 4.320 0.002 0.000 0.205 131 K C 2.107 178.803 176.600 0.161 0.000 1.049 131 K CA 1.037 57.396 56.287 0.119 0.000 0.936 131 K CB -0.288 32.288 32.500 0.127 0.000 0.722 131 K HN 0.395 nan 8.250 nan 0.000 0.446 132 A N 1.336 124.238 122.820 0.137 0.000 1.877 132 A HA -0.143 4.178 4.320 0.002 0.000 0.216 132 A C 2.037 179.724 177.584 0.173 0.000 1.186 132 A CA 1.429 53.544 52.037 0.129 0.000 0.620 132 A CB -0.539 18.520 19.000 0.099 0.000 0.822 132 A HN 0.304 nan 8.150 nan 0.000 0.443 133 I N -0.724 119.936 120.570 0.151 0.000 2.127 133 I HA -0.304 3.867 4.170 0.002 0.000 0.241 133 I C 2.795 179.029 176.117 0.194 0.000 1.075 133 I CA 1.633 63.026 61.300 0.157 0.000 1.334 133 I CB -0.413 37.673 38.000 0.143 0.000 1.040 133 I HN 0.295 nan 8.210 nan 0.000 0.405 134 R N -0.340 120.276 120.500 0.193 0.000 2.091 134 R HA -0.241 4.100 4.340 0.002 0.000 0.238 134 R C 2.403 178.828 176.300 0.209 0.000 1.136 134 R CA 1.839 58.066 56.100 0.212 0.000 0.959 134 R CB -0.767 29.566 30.300 0.056 0.000 0.856 134 R HN 0.333 nan 8.270 nan 0.000 0.437 135 Y N 1.413 121.768 120.300 0.092 0.000 2.114 135 Y HA -0.293 4.258 4.550 0.002 0.000 0.282 135 Y C 2.410 178.341 175.900 0.052 0.000 1.165 135 Y CA 1.609 59.756 58.100 0.080 0.000 1.148 135 Y CB -0.407 38.096 38.460 0.072 0.000 0.972 135 Y HN 0.086 nan 8.280 nan 0.000 0.504 136 A N -1.149 121.831 122.820 0.268 0.000 1.969 136 A HA -0.119 4.202 4.320 0.002 0.000 0.218 136 A C 2.313 179.939 177.584 0.071 0.000 1.169 136 A CA 1.782 53.885 52.037 0.110 0.000 0.635 136 A CB -1.180 17.875 19.000 0.091 0.000 0.810 136 A HN 0.326 nan 8.150 nan 0.000 0.445 137 V N 0.427 120.400 119.914 0.099 0.000 2.427 137 V HA -0.180 3.941 4.120 0.002 0.000 0.248 137 V C 1.823 177.937 176.094 0.033 0.000 1.051 137 V CA 2.171 64.502 62.300 0.050 0.000 1.048 137 V CB -0.616 31.235 31.823 0.047 0.000 0.666 137 V HN 0.474 nan 8.190 nan 0.000 0.456 138 D N -2.014 118.416 120.400 0.049 0.000 2.289 138 D HA -0.033 4.608 4.640 0.002 0.000 0.207 138 D C 0.645 176.889 176.300 -0.095 0.000 0.966 138 D CA -0.035 53.955 54.000 -0.017 0.000 0.868 138 D CB -0.045 40.739 40.800 -0.027 0.000 0.943 138 D HN 0.575 nan 8.370 nan 0.000 0.514 139 W N 2.581 123.685 121.300 -0.326 0.000 2.210 139 W HA 0.139 4.800 4.660 0.001 0.000 0.330 139 W C 0.061 176.436 176.519 -0.240 0.000 1.334 139 W CA -0.012 57.107 57.345 -0.376 0.000 1.227 139 W CB 0.540 29.676 29.460 -0.541 0.000 1.178 139 W HN -0.339 nan 8.180 nan 0.000 0.560 140 R N 4.508 124.358 120.500 -1.084 0.000 2.628 140 R HA 0.435 4.776 4.340 0.002 0.000 0.288 140 R C 0.252 175.558 176.300 -1.657 0.000 0.980 140 R CA -0.769 54.645 56.100 -1.144 0.000 0.891 140 R CB 1.267 31.242 30.300 -0.543 0.000 1.188 140 R HN 0.775 nan 8.270 nan 0.000 0.450 141 G N 1.801 109.730 108.800 -1.453 0.000 2.616 141 G HA2 0.227 4.188 3.960 0.002 0.000 0.268 141 G HA3 0.227 4.188 3.960 0.002 0.000 0.268 141 G C -1.433 173.268 174.900 -0.331 0.000 1.213 141 G CA -0.891 43.792 45.100 -0.694 0.000 0.926 141 G HN 0.267 nan 8.290 nan 0.000 0.523 142 P HA -0.017 nan 4.420 nan 0.000 0.220 142 P C 0.976 178.229 177.300 -0.078 0.000 1.148 142 P CA 1.161 64.208 63.100 -0.090 0.000 0.803 142 P CB 0.297 31.983 31.700 -0.023 0.000 0.782 143 K N -1.148 119.214 120.400 -0.063 0.000 2.410 143 K HA 0.344 4.665 4.320 0.002 0.000 0.200 143 K C 0.958 177.518 176.600 -0.068 0.000 1.023 143 K CA 0.465 56.724 56.287 -0.047 0.000 1.149 143 K CB -0.205 32.287 32.500 -0.014 0.000 0.859 143 K HN 0.098 nan 8.250 nan 0.000 0.514 144 G N 1.267 109.993 108.800 -0.124 0.000 2.141 144 G HA2 -0.258 3.703 3.960 0.002 0.000 0.242 144 G HA3 -0.258 3.703 3.960 0.002 0.000 0.242 144 G C -0.498 174.327 174.900 -0.125 0.000 0.982 144 G CA -0.310 44.707 45.100 -0.138 0.000 0.662 144 G HN 0.335 nan 8.290 nan 0.000 0.527 145 E N 0.523 120.655 120.200 -0.115 0.000 2.415 145 E HA 0.469 4.820 4.350 0.002 0.000 0.262 145 E C 0.713 177.305 176.600 -0.014 0.000 1.038 145 E CA 0.828 57.227 56.400 -0.002 0.000 0.921 145 E CB 0.388 30.166 29.700 0.131 0.000 0.950 145 E HN 0.784 nan 8.360 nan 0.000 0.438 146 Q N 1.328 121.213 119.800 0.142 0.000 2.418 146 Q HA 0.446 4.787 4.340 0.002 0.000 0.282 146 Q C -1.133 174.988 176.000 0.203 0.000 1.044 146 Q CA -0.879 55.039 55.803 0.192 0.000 0.813 146 Q CB 1.124 29.889 28.738 0.045 0.000 1.428 146 Q HN 0.411 nan 8.270 nan 0.000 0.402 147 M N 1.902 121.612 119.600 0.183 0.000 2.185 147 M HA 0.340 4.821 4.480 0.002 0.000 0.357 147 M C 0.469 176.799 176.300 0.050 0.000 1.260 147 M CA 0.091 55.438 55.300 0.079 0.000 1.124 147 M CB 0.845 33.453 32.600 0.014 0.000 1.600 147 M HN 0.619 nan 8.290 nan 0.000 0.467 148 R N 2.806 123.331 120.500 0.042 0.000 2.397 148 R HA 0.425 4.766 4.340 0.002 0.000 0.241 148 R C -0.512 175.808 176.300 0.033 0.000 0.914 148 R CA 0.295 56.413 56.100 0.030 0.000 1.071 148 R CB 0.368 30.686 30.300 0.030 0.000 1.116 148 R HN 0.582 nan 8.270 nan 0.000 0.524 149 I N 1.601 122.193 120.570 0.037 0.000 2.656 149 I HA 0.384 4.555 4.170 0.002 0.000 0.292 149 I C -0.597 175.546 176.117 0.042 0.000 1.144 149 I CA -1.124 60.202 61.300 0.043 0.000 1.038 149 I CB 2.502 40.529 38.000 0.044 0.000 1.244 149 I HN -0.090 nan 8.210 nan 0.000 0.420 150 I N 0.961 121.563 120.570 0.053 0.000 2.689 150 I HA 0.774 4.945 4.170 0.002 0.000 0.299 150 I C -0.838 175.319 176.117 0.066 0.000 1.059 150 I CA -0.466 60.870 61.300 0.059 0.000 1.055 150 I CB 2.313 40.355 38.000 0.071 0.000 1.243 150 I HN 0.484 nan 8.210 nan 0.000 0.425 151 T N 5.243 119.836 114.554 0.065 0.000 2.906 151 T HA 0.777 5.128 4.350 0.002 0.000 0.295 151 T C -0.927 173.825 174.700 0.086 0.000 1.061 151 T CA -0.599 61.543 62.100 0.071 0.000 1.000 151 T CB 1.744 70.645 68.868 0.055 0.000 1.103 151 T HN 0.706 nan 8.240 nan 0.000 0.486 152 M N 1.798 121.456 119.600 0.097 0.000 2.520 152 M HA 0.431 4.912 4.480 0.002 0.000 0.283 152 M C -0.775 175.594 176.300 0.116 0.000 1.237 152 M CA -0.721 54.649 55.300 0.116 0.000 0.885 152 M CB 2.825 35.500 32.600 0.125 0.000 1.727 152 M HN 0.502 nan 8.290 nan 0.000 0.468 153 S N 2.443 118.221 115.700 0.129 0.000 2.694 153 S HA 0.453 4.924 4.470 0.002 0.000 0.232 153 S C -1.055 173.575 174.600 0.051 0.000 1.017 153 S CA -0.593 57.667 58.200 0.099 0.000 1.139 153 S CB -0.060 63.239 63.200 0.165 0.000 1.247 153 S HN 0.515 nan 8.310 nan 0.000 0.452 154 L N -2.033 119.247 121.223 0.096 0.000 2.359 154 L HA 1.130 5.471 4.340 0.002 0.000 0.256 154 L C -0.341 176.645 176.870 0.194 0.000 1.026 154 L CA -0.712 54.212 54.840 0.140 0.000 0.828 154 L CB 1.152 43.324 42.059 0.189 0.000 1.406 154 L HN 0.089 nan 8.230 nan 0.000 0.413 155 G N -1.318 107.642 108.800 0.266 0.000 2.704 155 G HA2 0.745 4.706 3.960 0.002 0.000 0.293 155 G HA3 0.745 4.706 3.960 0.002 0.000 0.293 155 G C -1.419 173.412 174.900 -0.114 0.000 1.421 155 G CA -0.313 44.909 45.100 0.204 0.000 0.870 155 G HN 1.018 nan 8.290 nan 0.000 0.492 156 G N -0.650 107.768 108.800 -0.637 0.000 2.694 156 G HA2 0.762 4.723 3.960 0.002 0.000 0.290 156 G HA3 0.762 4.723 3.960 0.002 0.000 0.290 156 G C -2.164 172.268 174.900 -0.779 0.000 1.386 156 G CA -1.205 42.951 45.100 -1.573 0.000 0.872 156 G HN 0.354 nan 8.290 nan 0.000 0.475 157 P HA 0.100 nan 4.420 nan 0.000 0.239 157 P C 0.415 177.727 177.300 0.020 0.000 1.188 157 P CA 0.495 63.474 63.100 -0.200 0.000 0.794 157 P CB 0.434 31.998 31.700 -0.227 0.000 0.937 158 T N 1.527 116.079 114.554 -0.004 0.000 2.767 158 T HA 0.203 4.554 4.350 0.002 0.000 0.288 158 T C -0.237 174.355 174.700 -0.179 0.000 0.963 158 T CA -0.240 61.866 62.100 0.009 0.000 1.019 158 T CB 0.920 69.863 68.868 0.125 0.000 0.923 158 T HN -0.131 nan 8.240 nan 0.000 0.468 159 D N 2.499 122.616 120.400 -0.471 0.000 2.422 159 D HA 0.186 4.827 4.640 0.002 0.000 0.227 159 D C -0.294 175.899 176.300 -0.178 0.000 1.190 159 D CA -0.025 53.562 54.000 -0.688 0.000 0.905 159 D CB 0.460 40.851 40.800 -0.682 0.000 1.034 159 D HN 0.421 nan 8.370 nan 0.000 0.507 160 S N 3.137 118.811 115.700 -0.043 0.000 2.489 160 S HA 0.187 4.658 4.470 0.002 0.000 0.291 160 S C 1.211 175.832 174.600 0.035 0.000 1.151 160 S CA -0.628 57.575 58.200 0.006 0.000 1.082 160 S CB 1.152 64.354 63.200 0.003 0.000 1.019 160 S HN 0.310 nan 8.310 nan 0.000 0.492 161 E N 2.946 123.155 120.200 0.016 0.000 2.118 161 E HA -0.191 4.160 4.350 0.002 0.000 0.195 161 E C 1.597 178.191 176.600 -0.010 0.000 0.992 161 E CA 1.267 57.670 56.400 0.005 0.000 0.804 161 E CB -0.223 29.469 29.700 -0.014 0.000 0.741 161 E HN 0.894 nan 8.360 nan 0.000 0.458 162 E N 0.201 120.393 120.200 -0.013 0.000 2.070 162 E HA -0.210 4.141 4.350 0.002 0.000 0.197 162 E C 2.102 178.696 176.600 -0.009 0.000 1.004 162 E CA 0.958 57.345 56.400 -0.022 0.000 0.805 162 E CB -0.037 29.646 29.700 -0.028 0.000 0.744 162 E HN 0.081 nan 8.360 nan 0.000 0.451 163 L N 0.202 121.432 121.223 0.011 0.000 2.044 163 L HA -0.127 4.214 4.340 0.002 0.000 0.205 163 L C 2.200 179.117 176.870 0.080 0.000 1.075 163 L CA 2.091 56.966 54.840 0.057 0.000 0.747 163 L CB -0.744 41.366 42.059 0.084 0.000 0.903 163 L HN 0.239 nan 8.230 nan 0.000 0.435 164 H N -1.294 117.668 119.070 -0.180 0.000 2.387 164 H HA -0.159 4.398 4.556 0.002 0.000 0.299 164 H C 1.486 176.642 175.328 -0.286 0.000 1.090 164 H CA 1.164 56.862 56.048 -0.582 0.000 1.332 164 H CB 0.383 29.675 29.762 -0.784 0.000 1.386 164 H HN 0.378 nan 8.280 nan 0.000 0.516 165 D N 0.119 120.478 120.400 -0.069 0.000 2.178 165 D HA -0.105 4.536 4.640 0.002 0.000 0.201 165 D C 2.134 178.435 176.300 0.001 0.000 0.980 165 D CA 0.980 54.934 54.000 -0.078 0.000 0.842 165 D CB -0.298 40.459 40.800 -0.073 0.000 0.948 165 D HN 0.487 nan 8.370 nan 0.000 0.472 166 A N 0.421 123.257 122.820 0.027 0.000 1.898 166 A HA -0.116 4.205 4.320 0.002 0.000 0.216 166 A C 2.508 180.179 177.584 0.144 0.000 1.181 166 A CA 1.032 53.120 52.037 0.087 0.000 0.620 166 A CB -0.728 18.316 19.000 0.073 0.000 0.819 166 A HN 0.130 nan 8.150 nan 0.000 0.442 167 V N 0.357 120.342 119.914 0.117 0.000 2.287 167 V HA -0.319 3.802 4.120 0.002 0.000 0.248 167 V C 2.475 178.623 176.094 0.091 0.000 1.053 167 V CA 2.501 64.880 62.300 0.131 0.000 1.027 167 V CB -0.716 31.214 31.823 0.178 0.000 0.646 167 V HN 0.570 nan 8.190 nan 0.000 0.447 168 K N -1.115 119.310 120.400 0.041 0.000 2.097 168 K HA -0.220 4.101 4.320 0.002 0.000 0.206 168 K C 2.187 178.820 176.600 0.055 0.000 1.049 168 K CA 1.902 58.189 56.287 0.001 0.000 0.933 168 K CB -0.389 32.051 32.500 -0.099 0.000 0.717 168 K HN 0.544 nan 8.250 nan 0.000 0.442 169 Y N 1.582 121.862 120.300 -0.033 0.000 2.181 169 Y HA -0.244 4.307 4.550 0.002 0.000 0.288 169 Y C 2.222 178.118 175.900 -0.007 0.000 1.146 169 Y CA 1.250 59.336 58.100 -0.022 0.000 1.164 169 Y CB -0.457 37.994 38.460 -0.016 0.000 0.982 169 Y HN 0.046 nan 8.280 nan 0.000 0.515 170 A N -0.555 122.280 122.820 0.025 0.000 1.845 170 A HA -0.179 4.142 4.320 0.002 0.000 0.215 170 A C 2.375 179.916 177.584 -0.072 0.000 1.195 170 A CA 2.302 54.312 52.037 -0.044 0.000 0.616 170 A CB -1.400 17.631 19.000 0.052 0.000 0.832 170 A HN 0.306 nan 8.150 nan 0.000 0.443 171 V N 1.125 121.024 119.914 -0.026 0.000 2.332 171 V HA -0.244 3.877 4.120 0.002 0.000 0.248 171 V C 2.934 178.992 176.094 -0.059 0.000 1.055 171 V CA 2.423 64.705 62.300 -0.030 0.000 1.038 171 V CB -0.906 30.910 31.823 -0.012 0.000 0.651 171 V HN 0.824 nan 8.190 nan 0.000 0.450 172 S N -0.343 115.311 115.700 -0.076 0.000 2.481 172 S HA -0.063 4.408 4.470 0.002 0.000 0.231 172 S C 1.302 175.824 174.600 -0.129 0.000 0.996 172 S CA 0.917 59.066 58.200 -0.085 0.000 0.942 172 S CB -0.384 62.779 63.200 -0.062 0.000 0.768 172 S HN 0.655 nan 8.310 nan 0.000 0.520 173 N N 2.234 120.817 118.700 -0.195 0.000 2.320 173 N HA 0.191 4.932 4.740 0.002 0.000 0.237 173 N C -0.661 174.771 175.510 -0.129 0.000 1.129 173 N CA -0.072 52.851 53.050 -0.212 0.000 0.854 173 N CB 0.006 38.263 38.487 -0.384 0.000 1.083 173 N HN 0.309 nan 8.380 nan 0.000 0.504 174 N N 0.132 118.780 118.700 -0.087 0.000 2.735 174 N HA -0.145 4.596 4.740 0.002 0.000 0.248 174 N C -0.900 174.591 175.510 -0.032 0.000 1.083 174 N CA 0.486 53.507 53.050 -0.048 0.000 0.703 174 N CB -1.277 37.185 38.487 -0.041 0.000 1.005 174 N HN 0.032 nan 8.380 nan 0.000 0.550 175 V N 0.804 120.697 119.914 -0.035 0.000 2.370 175 V HA 0.247 4.368 4.120 0.002 0.000 0.283 175 V C 0.591 176.694 176.094 0.015 0.000 1.023 175 V CA -0.629 61.667 62.300 -0.007 0.000 0.857 175 V CB 1.973 33.789 31.823 -0.012 0.000 0.985 175 V HN 0.169 nan 8.190 nan 0.000 0.443 176 S N 4.001 119.722 115.700 0.034 0.000 2.510 176 S HA 0.339 4.810 4.470 0.002 0.000 0.279 176 S C -0.069 174.569 174.600 0.062 0.000 1.284 176 S CA -0.382 57.851 58.200 0.055 0.000 1.059 176 S CB 1.061 64.305 63.200 0.073 0.000 0.901 176 S HN 0.490 nan 8.310 nan 0.000 0.491 177 V N 5.305 125.261 119.914 0.070 0.000 2.313 177 V HA 0.297 4.418 4.120 0.002 0.000 0.278 177 V C 0.274 176.422 176.094 0.091 0.000 1.017 177 V CA -0.523 61.828 62.300 0.084 0.000 0.823 177 V CB 0.890 32.771 31.823 0.098 0.000 1.010 177 V HN 0.682 nan 8.190 nan 0.000 0.443 181 A N 1.201 124.017 122.820 -0.006 0.000 2.360 181 A HA 0.852 5.173 4.320 0.002 0.000 0.309 181 A C 0.346 177.904 177.584 -0.042 0.000 1.311 181 A CA 0.367 52.389 52.037 -0.026 0.000 0.805 181 A CB 0.199 19.185 19.000 -0.023 0.000 1.144 181 A HN 2.431 nan 8.150 nan 0.000 0.486 182 G N 1.308 110.072 108.800 -0.060 0.000 2.815 182 G HA2 0.647 4.608 3.960 0.002 0.000 0.305 182 G HA3 0.647 4.608 3.960 0.002 0.000 0.305 182 G C -0.748 174.110 174.900 -0.069 0.000 1.277 182 G CA 0.019 45.069 45.100 -0.084 0.000 0.795 182 G HN 1.113 nan 8.290 nan 0.000 0.528 183 N N -1.862 116.780 118.700 -0.098 0.000 3.633 183 N HA 0.209 4.950 4.740 0.002 0.000 0.344 183 N C -0.908 174.537 175.510 -0.108 0.000 1.627 183 N CA -0.614 52.463 53.050 0.046 0.000 0.754 183 N CB 0.655 39.138 38.487 -0.008 0.000 2.450 183 N HN 0.372 nan 8.380 nan 0.000 0.592 184 E N -0.294 119.995 120.200 0.148 0.000 2.222 184 E HA 0.310 4.662 4.350 0.002 0.000 0.312 184 E C -0.135 176.463 176.600 -0.004 0.000 1.263 184 E CA -0.212 56.244 56.400 0.094 0.000 1.356 184 E CB -0.885 28.929 29.700 0.190 0.000 1.180 184 E HN 0.498 nan 8.360 nan 0.000 0.494 193 E N 0.323 120.347 120.200 -0.293 0.000 2.265 193 E HA 0.024 4.375 4.350 0.002 0.000 0.196 193 E C -0.200 175.918 176.600 -0.803 0.000 0.996 193 E CA 1.111 57.158 56.400 -0.587 0.000 0.832 193 E CB -0.064 29.145 29.700 -0.819 0.000 0.756 193 E HN 0.380 nan 8.360 nan 0.000 0.491 194 F N -1.244 118.599 119.950 -0.179 0.000 2.735 194 F HA 0.420 4.948 4.527 0.002 0.000 0.304 194 F C 1.357 177.031 175.800 -0.210 0.000 1.119 194 F CA -0.023 57.867 58.000 -0.184 0.000 1.280 194 F CB 0.389 39.314 39.000 -0.125 0.000 0.994 194 F HN 0.005 nan 8.300 nan 0.000 0.520 195 A N -0.679 122.033 122.820 -0.179 0.000 1.902 195 A HA -0.100 4.221 4.320 0.002 0.000 0.217 195 A C 0.211 177.437 177.584 -0.597 0.000 1.181 195 A CA 1.341 53.126 52.037 -0.420 0.000 0.623 195 A CB -0.687 17.935 19.000 -0.629 0.000 0.818 195 A HN 0.306 nan 8.150 nan 0.000 0.443 196 Y N -1.223 118.983 120.300 -0.158 0.000 2.360 196 Y HA 0.404 4.955 4.550 0.002 0.000 0.337 196 Y C -1.693 174.273 175.900 0.110 0.000 1.039 196 Y CA -2.205 55.790 58.100 -0.174 0.000 1.109 196 Y CB 1.369 39.719 38.460 -0.184 0.000 1.201 196 Y HN 0.092 nan 8.280 nan 0.000 0.458 197 P HA 0.075 nan 4.420 nan 0.000 0.261 197 P C 0.855 178.140 177.300 -0.025 0.000 1.268 197 P CA 0.670 63.827 63.100 0.096 0.000 0.833 197 P CB 0.398 32.288 31.700 0.318 0.000 1.231 198 A N 1.567 124.359 122.820 -0.046 0.000 1.948 198 A HA -0.145 4.176 4.320 0.002 0.000 0.220 198 A C 2.359 179.864 177.584 -0.131 0.000 1.177 198 A CA 2.161 54.163 52.037 -0.057 0.000 0.636 198 A CB -1.465 17.507 19.000 -0.047 0.000 0.815 198 A HN 0.258 nan 8.150 nan 0.000 0.449 199 A N -1.805 120.813 122.820 -0.337 0.000 2.168 199 A HA 0.201 4.522 4.320 0.002 0.000 0.215 199 A C 0.483 177.972 177.584 -0.159 0.000 1.152 199 A CA 0.122 51.953 52.037 -0.343 0.000 0.716 199 A CB -0.467 18.108 19.000 -0.709 0.000 0.794 199 A HN 0.436 nan 8.150 nan 0.000 0.465 200 Y N 0.321 120.608 120.300 -0.021 0.000 2.526 200 Y HA 0.063 4.614 4.550 0.002 0.000 0.330 200 Y C 1.461 177.378 175.900 0.028 0.000 1.156 200 Y CA -0.207 57.872 58.100 -0.034 0.000 1.419 200 Y CB 0.022 38.419 38.460 -0.105 0.000 1.250 200 Y HN 0.388 nan 8.280 nan 0.000 0.540 201 N N 1.764 120.613 118.700 0.249 0.000 2.205 201 N HA -0.210 4.531 4.740 0.002 0.000 0.186 201 N C 1.055 176.613 175.510 0.079 0.000 1.015 201 N CA 1.781 54.910 53.050 0.131 0.000 0.862 201 N CB 0.195 38.753 38.487 0.118 0.000 0.986 201 N HN 0.693 nan 8.380 nan 0.000 0.429 202 E N -0.814 119.465 120.200 0.132 0.000 2.285 202 E HA 0.057 4.408 4.350 0.002 0.000 0.194 202 E C -0.012 176.609 176.600 0.035 0.000 0.997 202 E CA 0.156 56.589 56.400 0.054 0.000 0.845 202 E CB 0.246 29.997 29.700 0.085 0.000 0.782 202 E HN 0.103 nan 8.360 nan 0.000 0.491 203 V N 1.592 121.561 119.914 0.093 0.000 2.732 203 V HA 0.125 4.246 4.120 0.002 0.000 0.297 203 V C 0.470 176.592 176.094 0.047 0.000 1.060 203 V CA -0.478 61.874 62.300 0.086 0.000 1.038 203 V CB 1.267 33.173 31.823 0.137 0.000 1.003 203 V HN 0.106 nan 8.190 nan 0.000 0.481 204 I N 3.797 124.409 120.570 0.070 0.000 2.308 204 I HA 0.393 4.565 4.170 0.002 0.000 0.293 204 I C 0.594 176.769 176.117 0.097 0.000 1.078 204 I CA 0.152 61.520 61.300 0.112 0.000 1.292 204 I CB 0.722 38.823 38.000 0.168 0.000 1.423 204 I HN 0.689 nan 8.210 nan 0.000 0.493 205 A N 7.073 129.945 122.820 0.086 0.000 2.274 205 A HA 0.689 5.010 4.320 0.002 0.000 0.309 205 A C -0.391 177.228 177.584 0.059 0.000 1.226 205 A CA -0.417 51.655 52.037 0.058 0.000 0.853 205 A CB 0.811 19.831 19.000 0.033 0.000 1.146 205 A HN 0.464 nan 8.150 nan 0.000 0.518 206 V N 2.785 122.727 119.914 0.047 0.000 2.448 206 V HA 0.639 4.760 4.120 0.002 0.000 0.295 206 V C 0.923 177.032 176.094 0.025 0.000 1.025 206 V CA -0.146 62.179 62.300 0.042 0.000 0.859 206 V CB 1.418 33.272 31.823 0.051 0.000 0.988 206 V HN 1.117 nan 8.190 nan 0.000 0.431 207 G N 2.767 111.578 108.800 0.019 0.000 2.502 207 G HA2 0.734 4.695 3.960 0.002 0.000 0.305 207 G HA3 0.734 4.695 3.960 0.002 0.000 0.305 207 G C -0.479 174.426 174.900 0.008 0.000 1.190 207 G CA -0.174 44.927 45.100 0.002 0.000 0.933 207 G HN 1.089 nan 8.290 nan 0.000 0.503 208 A N -0.849 121.965 122.820 -0.011 0.000 2.355 208 A HA 0.813 5.134 4.320 0.002 0.000 0.324 208 A C -0.174 177.395 177.584 -0.026 0.000 1.117 208 A CA -0.386 51.644 52.037 -0.012 0.000 0.785 208 A CB 1.652 20.637 19.000 -0.025 0.000 1.254 208 A HN 1.917 nan 8.150 nan 0.000 0.453 209 V N -0.392 119.514 119.914 -0.012 0.000 3.102 209 V HA 0.792 4.913 4.120 0.002 0.000 0.312 209 V C -0.451 175.561 176.094 -0.137 0.000 1.135 209 V CA -0.718 61.554 62.300 -0.046 0.000 1.022 209 V CB 1.748 33.575 31.823 0.005 0.000 1.056 209 V HN 0.995 nan 8.190 nan 0.000 0.436 210 D N 0.656 120.955 120.400 -0.167 0.000 2.478 210 D HA 0.271 4.912 4.640 0.002 0.000 0.274 210 D C 0.476 176.610 176.300 -0.277 0.000 1.234 210 D CA -0.515 53.314 54.000 -0.286 0.000 1.069 210 D CB 0.273 40.971 40.800 -0.170 0.000 1.113 210 D HN 0.364 nan 8.370 nan 0.000 0.571 211 F N -0.779 119.144 119.950 -0.045 0.000 2.748 211 F HA 0.082 4.610 4.527 0.002 0.000 0.299 211 F C 1.424 177.158 175.800 -0.110 0.000 1.154 211 F CA 0.264 58.219 58.000 -0.074 0.000 1.446 211 F CB -0.249 38.730 39.000 -0.034 0.000 1.112 211 F HN 0.206 nan 8.300 nan 0.000 0.584 212 D N 0.116 120.545 120.400 0.047 0.000 2.328 212 D HA 0.135 4.776 4.640 0.002 0.000 0.221 212 D C 1.066 177.331 176.300 -0.058 0.000 1.072 212 D CA 0.287 54.282 54.000 -0.008 0.000 0.850 212 D CB 0.102 40.909 40.800 0.011 0.000 0.922 212 D HN 0.197 nan 8.370 nan 0.000 0.516 213 L N 0.139 121.290 121.223 -0.119 0.000 3.717 213 L HA -0.284 4.058 4.340 0.002 0.000 0.411 213 L C -0.004 176.893 176.870 0.046 0.000 1.233 213 L CA 0.572 55.326 54.840 -0.144 0.000 0.917 213 L CB -1.638 40.285 42.059 -0.225 0.000 1.902 213 L HN 0.029 nan 8.230 nan 0.000 0.894 214 R N 0.412 120.925 120.500 0.022 0.000 2.349 214 R HA 0.629 4.970 4.340 0.002 0.000 0.299 214 R C 0.165 176.430 176.300 -0.058 0.000 1.027 214 R CA -0.918 55.214 56.100 0.052 0.000 0.958 214 R CB 1.171 31.488 30.300 0.029 0.000 1.047 214 R HN 0.111 nan 8.270 nan 0.000 0.468 215 L N 1.570 122.676 121.223 -0.196 0.000 2.485 215 L HA -0.036 4.305 4.340 0.002 0.000 0.275 215 L C 1.258 178.037 176.870 -0.152 0.000 1.207 215 L CA 0.296 54.995 54.840 -0.235 0.000 0.855 215 L CB 0.904 42.709 42.059 -0.423 0.000 1.114 215 L HN 0.759 nan 8.230 nan 0.000 0.485 216 S N -0.139 115.490 115.700 -0.117 0.000 2.406 216 S HA -0.073 4.398 4.470 0.002 0.000 0.224 216 S C 0.427 174.975 174.600 -0.086 0.000 1.030 216 S CA 0.372 58.517 58.200 -0.090 0.000 0.958 216 S CB -0.117 63.039 63.200 -0.074 0.000 0.811 216 S HN 0.853 nan 8.310 nan 0.000 0.489 222 N N 1.901 120.584 118.700 -0.030 0.000 2.461 222 N HA 0.099 4.840 4.740 0.002 0.000 0.188 222 N C 0.202 175.686 175.510 -0.042 0.000 1.134 222 N CA 0.324 53.355 53.050 -0.031 0.000 0.878 222 N CB 0.242 38.709 38.487 -0.033 0.000 0.972 222 N HN 0.529 nan 8.380 nan 0.000 0.456 223 E N 1.017 121.191 120.200 -0.044 0.000 2.384 223 E HA 0.007 4.358 4.350 0.002 0.000 0.266 223 E C -0.151 176.430 176.600 -0.032 0.000 1.012 223 E CA 0.398 56.768 56.400 -0.049 0.000 0.901 223 E CB 0.586 30.259 29.700 -0.046 0.000 0.967 223 E HN 0.263 nan 8.360 nan 0.000 0.435 224 E N 2.994 123.175 120.200 -0.032 0.000 2.103 224 E HA 0.251 4.602 4.350 0.002 0.000 0.254 224 E C 0.014 176.620 176.600 0.009 0.000 0.940 224 E CA -0.234 56.161 56.400 -0.008 0.000 0.771 224 E CB 0.236 29.931 29.700 -0.008 0.000 1.153 224 E HN 0.395 nan 8.360 nan 0.000 0.428 225 I N -1.457 119.125 120.570 0.020 0.000 2.607 225 I HA 0.402 4.573 4.170 0.002 0.000 0.305 225 I C 0.282 176.439 176.117 0.067 0.000 0.995 225 I CA -0.675 60.647 61.300 0.036 0.000 1.148 225 I CB 1.818 39.832 38.000 0.024 0.000 1.323 225 I HN 0.082 nan 8.210 nan 0.000 0.461 226 D N 3.703 124.159 120.400 0.094 0.000 2.301 226 D HA 0.336 4.978 4.640 0.002 0.000 0.206 226 D C 0.209 176.562 176.300 0.088 0.000 0.979 226 D CA 1.155 55.238 54.000 0.138 0.000 0.874 226 D CB 1.390 42.337 40.800 0.245 0.000 0.968 226 D HN 0.557 nan 8.370 nan 0.000 0.510 227 I N -0.011 120.596 120.570 0.063 0.000 2.961 227 I HA 0.106 4.277 4.170 0.002 0.000 0.303 227 I C -1.812 174.325 176.117 0.034 0.000 1.505 227 I CA -0.870 60.450 61.300 0.035 0.000 0.964 227 I CB 2.245 40.246 38.000 0.000 0.000 1.348 227 I HN -0.259 nan 8.210 nan 0.000 0.508 228 V N 2.210 122.147 119.914 0.038 0.000 2.960 228 V HA 1.081 5.202 4.120 0.002 0.000 0.315 228 V C -0.507 175.582 176.094 -0.009 0.000 1.087 228 V CA -0.011 62.325 62.300 0.059 0.000 0.982 228 V CB 1.307 33.209 31.823 0.131 0.000 1.039 228 V HN 1.094 nan 8.190 nan 0.000 0.437 229 A N 2.908 125.736 122.820 0.013 0.000 2.588 229 A HA 0.981 5.302 4.320 0.002 0.000 0.290 229 A C -3.299 174.282 177.584 -0.006 0.000 1.136 229 A CA -1.699 50.272 52.037 -0.110 0.000 0.681 229 A CB 1.534 20.431 19.000 -0.170 0.000 1.282 229 A HN 0.702 nan 8.150 nan 0.000 0.421 230 P HA 0.346 nan 4.420 nan 0.000 0.271 230 P C 0.520 177.719 177.300 -0.167 0.000 1.220 230 P CA 0.653 63.641 63.100 -0.187 0.000 0.768 230 P CB 0.904 32.478 31.700 -0.210 0.000 0.848 231 G N 1.729 110.440 108.800 -0.149 0.000 4.008 231 G HA2 0.254 4.215 3.960 0.002 0.000 0.278 231 G HA3 0.254 4.215 3.960 0.002 0.000 0.278 231 G C -0.605 174.235 174.900 -0.100 0.000 1.021 231 G CA 0.063 45.128 45.100 -0.058 0.000 0.833 231 G HN 0.389 nan 8.290 nan 0.000 0.454 232 V N 0.759 120.524 119.914 -0.248 0.000 2.409 232 V HA 0.696 4.817 4.120 0.002 0.000 0.291 232 V C 1.029 177.011 176.094 -0.187 0.000 1.020 232 V CA 0.211 62.391 62.300 -0.200 0.000 0.848 232 V CB 1.023 32.711 31.823 -0.225 0.000 0.990 232 V HN 0.789 nan 8.190 nan 0.000 0.430 233 G N 5.278 114.074 108.800 -0.006 0.000 2.298 233 G HA2 -0.174 3.787 3.960 0.002 0.000 0.287 233 G HA3 -0.174 3.787 3.960 0.002 0.000 0.287 233 G C -0.237 174.798 174.900 0.225 0.000 1.075 233 G CA -0.382 44.786 45.100 0.114 0.000 0.960 233 G HN 0.482 nan 8.290 nan 0.000 0.502 234 I N 0.755 121.446 120.570 0.202 0.000 2.291 234 I HA 0.244 4.415 4.170 0.002 0.000 0.290 234 I C 0.890 177.195 176.117 0.313 0.000 1.050 234 I CA -0.685 60.796 61.300 0.302 0.000 1.245 234 I CB 0.732 38.936 38.000 0.340 0.000 1.405 234 I HN 0.146 nan 8.210 nan 0.000 0.478 235 K N 4.025 124.568 120.400 0.239 0.000 2.322 235 K HA 0.451 4.772 4.320 0.002 0.000 0.283 235 K C 0.205 176.845 176.600 0.066 0.000 1.042 235 K CA -0.020 56.379 56.287 0.186 0.000 0.958 235 K CB 1.281 33.853 32.500 0.120 0.000 0.984 235 K HN 0.591 nan 8.250 nan 0.000 0.473 236 S N 0.714 116.412 115.700 -0.003 0.000 2.752 236 S HA 0.321 4.792 4.470 0.002 0.000 0.284 236 S C -1.044 173.590 174.600 0.056 0.000 1.189 236 S CA -0.858 57.216 58.200 -0.210 0.000 0.835 236 S CB 0.967 63.630 63.200 -0.895 0.000 1.192 236 S HN 0.668 nan 8.310 nan 0.000 0.506 237 T N 0.565 115.079 114.554 -0.067 0.000 2.903 237 T HA 0.492 4.843 4.350 0.002 0.000 0.314 237 T C -0.691 174.022 174.700 0.023 0.000 1.078 237 T CA 0.241 62.216 62.100 -0.207 0.000 1.114 237 T CB 0.365 68.854 68.868 -0.632 0.000 0.987 237 T HN 0.561 nan 8.240 nan 0.000 0.548 238 Y N -0.047 120.158 120.300 -0.158 0.000 2.829 238 Y HA 0.508 5.059 4.550 0.002 0.000 0.322 238 Y C -0.423 175.496 175.900 0.031 0.000 1.357 238 Y CA -1.692 56.403 58.100 -0.009 0.000 1.081 238 Y CB 1.186 39.685 38.460 0.065 0.000 1.339 238 Y HN 0.746 nan 8.280 nan 0.000 0.469 239 L N 2.342 123.434 121.223 -0.219 0.000 2.499 239 L HA 0.033 4.374 4.340 0.002 0.000 0.281 239 L C -0.119 176.758 176.870 0.011 0.000 1.234 239 L CA 0.915 55.673 54.840 -0.137 0.000 0.839 239 L CB 0.030 41.946 42.059 -0.239 0.000 1.104 239 L HN 0.775 nan 8.230 nan 0.000 0.500 240 D N 0.981 121.366 120.400 -0.026 0.000 2.870 240 D HA -0.176 4.465 4.640 0.002 0.000 0.228 240 D C 0.594 176.832 176.300 -0.102 0.000 1.147 240 D CA 1.072 55.047 54.000 -0.043 0.000 0.757 240 D CB -1.135 39.665 40.800 -0.000 0.000 1.091 240 D HN 0.749 nan 8.370 nan 0.000 0.429 241 S N -2.781 112.792 115.700 -0.210 0.000 3.476 241 S HA -0.184 4.287 4.470 0.002 0.000 0.309 241 S C 0.982 175.339 174.600 -0.406 0.000 1.222 241 S CA 1.229 59.102 58.200 -0.544 0.000 0.922 241 S CB -1.227 61.734 63.200 -0.399 0.000 1.023 241 S HN 0.875 nan 8.310 nan 0.000 0.591 242 G N -0.947 107.743 108.800 -0.183 0.000 2.857 242 G HA2 0.744 4.705 3.960 0.002 0.000 0.217 242 G HA3 0.744 4.705 3.960 0.002 0.000 0.217 242 G C -0.901 173.713 174.900 -0.476 0.000 1.357 242 G CA -0.731 44.260 45.100 -0.182 0.000 1.033 242 G HN 0.291 nan 8.290 nan 0.000 0.571 243 Y N -1.552 118.893 120.300 0.241 0.000 2.588 243 Y HA 0.688 5.239 4.550 0.002 0.000 0.343 243 Y C 0.228 176.180 175.900 0.087 0.000 1.065 243 Y CA -0.675 57.535 58.100 0.184 0.000 1.038 243 Y CB 2.450 40.981 38.460 0.118 0.000 1.297 243 Y HN 0.778 nan 8.280 nan 0.000 0.467 244 A N 1.063 123.998 122.820 0.192 0.000 2.549 244 A HA 0.658 4.979 4.320 0.002 0.000 0.297 244 A C -1.633 176.015 177.584 0.107 0.000 1.061 244 A CA -0.812 51.177 52.037 -0.080 0.000 0.690 244 A CB 1.917 20.472 19.000 -0.741 0.000 1.287 244 A HN 0.733 nan 8.150 nan 0.000 0.402 245 E N 1.942 122.161 120.200 0.032 0.000 2.129 245 E HA 0.622 4.973 4.350 0.002 0.000 0.268 245 E C -1.516 175.091 176.600 0.010 0.000 0.900 245 E CA -0.360 56.097 56.400 0.095 0.000 0.755 245 E CB 0.731 30.483 29.700 0.087 0.000 1.117 245 E HN 0.597 nan 8.360 nan 0.000 0.410 246 L N 2.595 123.811 121.223 -0.011 0.000 2.342 246 L HA 0.555 4.896 4.340 0.002 0.000 0.271 246 L C -0.440 176.436 176.870 0.010 0.000 1.008 246 L CA -0.989 53.802 54.840 -0.081 0.000 0.818 246 L CB 2.242 44.069 42.059 -0.386 0.000 1.296 246 L HN 0.427 nan 8.230 nan 0.000 0.427 247 S N 0.566 116.295 115.700 0.048 0.000 2.532 247 S HA 0.918 5.389 4.470 0.002 0.000 0.299 247 S C -0.162 174.481 174.600 0.071 0.000 1.105 247 S CA -0.641 57.582 58.200 0.038 0.000 1.018 247 S CB 2.008 65.218 63.200 0.017 0.000 1.021 247 S HN 0.964 nan 8.310 nan 0.000 0.483 248 G N 0.883 109.707 108.800 0.040 0.000 2.355 248 G HA2 0.339 4.300 3.960 0.002 0.000 0.296 248 G HA3 0.339 4.300 3.960 0.002 0.000 0.296 248 G C 0.269 175.175 174.900 0.011 0.000 1.507 248 G CA -0.525 44.603 45.100 0.046 0.000 0.823 248 G HN 0.379 nan 8.290 nan 0.000 0.569 249 T N 1.083 115.628 114.554 -0.015 0.000 2.699 249 T HA -0.132 4.219 4.350 0.002 0.000 0.268 249 T C 2.814 177.515 174.700 0.002 0.000 1.036 249 T CA 3.014 65.099 62.100 -0.025 0.000 1.147 249 T CB -0.436 68.398 68.868 -0.058 0.000 0.862 249 T HN 1.190 nan 8.240 nan 0.000 0.446 250 A N 0.925 123.749 122.820 0.006 0.000 1.986 250 A HA -0.133 4.188 4.320 0.002 0.000 0.220 250 A C 2.139 179.773 177.584 0.083 0.000 1.171 250 A CA 1.720 53.779 52.037 0.037 0.000 0.640 250 A CB -0.649 18.365 19.000 0.024 0.000 0.811 250 A HN 0.411 nan 8.150 nan 0.000 0.451 251 M N -0.552 119.092 119.600 0.073 0.000 2.460 251 M HA 0.049 4.530 4.480 0.002 0.000 0.263 251 M C 2.198 178.625 176.300 0.211 0.000 1.071 251 M CA 1.200 56.575 55.300 0.126 0.000 1.096 251 M CB -0.440 32.232 32.600 0.119 0.000 1.408 251 M HN 0.446 nan 8.290 nan 0.000 0.463 252 A N -0.317 122.598 122.820 0.159 0.000 1.874 252 A HA 0.138 4.459 4.320 0.002 0.000 0.214 252 A C 2.382 180.095 177.584 0.216 0.000 1.189 252 A CA 1.449 53.599 52.037 0.189 0.000 0.615 252 A CB -1.153 17.887 19.000 0.066 0.000 0.830 252 A HN 0.418 nan 8.150 nan 0.000 0.443 253 A N 0.373 123.271 122.820 0.129 0.000 1.958 253 A HA -0.120 4.201 4.320 0.002 0.000 0.221 253 A C 0.096 177.735 177.584 0.091 0.000 1.178 253 A CA 2.173 54.270 52.037 0.100 0.000 0.642 253 A CB -1.735 17.314 19.000 0.081 0.000 0.816 253 A HN 0.460 nan 8.150 nan 0.000 0.453 254 P HA -0.069 nan 4.420 nan 0.000 0.221 254 P C 0.613 177.884 177.300 -0.047 0.000 1.150 254 P CA 1.285 64.373 63.100 -0.020 0.000 0.800 254 P CB -0.142 31.503 31.700 -0.090 0.000 0.787 255 H N -1.452 117.631 119.070 0.021 0.000 2.353 255 H HA -0.075 4.482 4.556 0.002 0.000 0.300 255 H C 1.781 177.111 175.328 0.002 0.000 1.090 255 H CA 1.164 57.221 56.048 0.015 0.000 1.327 255 H CB -1.039 28.725 29.762 0.004 0.000 1.383 255 H HN -0.084 nan 8.280 nan 0.000 0.508 256 V N 0.494 120.479 119.914 0.118 0.000 2.453 256 V HA -0.190 3.931 4.120 0.002 0.000 0.247 256 V C 2.523 178.652 176.094 0.058 0.000 1.048 256 V CA 1.405 63.744 62.300 0.064 0.000 1.049 256 V CB -0.872 30.982 31.823 0.052 0.000 0.672 256 V HN 0.575 nan 8.190 nan 0.000 0.457 257 A N 0.698 123.551 122.820 0.054 0.000 1.877 257 A HA -0.093 4.228 4.320 0.002 0.000 0.216 257 A C 2.413 180.021 177.584 0.041 0.000 1.186 257 A CA 1.993 54.057 52.037 0.046 0.000 0.620 257 A CB -1.201 17.820 19.000 0.035 0.000 0.822 257 A HN 0.511 nan 8.150 nan 0.000 0.443 258 G N -0.664 108.157 108.800 0.035 0.000 2.402 258 G HA2 0.051 4.012 3.960 0.002 0.000 0.216 258 G HA3 0.051 4.012 3.960 0.002 0.000 0.216 258 G C 1.735 176.677 174.900 0.070 0.000 1.162 258 G CA 1.335 46.462 45.100 0.046 0.000 0.777 258 G HN 0.798 nan 8.290 nan 0.000 0.539 259 A N 0.658 123.520 122.820 0.070 0.000 1.940 259 A HA 0.038 4.360 4.320 0.002 0.000 0.219 259 A C 2.408 180.026 177.584 0.055 0.000 1.176 259 A CA 1.279 53.354 52.037 0.063 0.000 0.631 259 A CB -0.410 18.611 19.000 0.034 0.000 0.814 259 A HN 0.366 nan 8.150 nan 0.000 0.446 260 L N -0.973 120.281 121.223 0.051 0.000 2.131 260 L HA -0.208 4.133 4.340 0.002 0.000 0.210 260 L C 3.074 179.976 176.870 0.054 0.000 1.092 260 L CA 0.957 55.828 54.840 0.051 0.000 0.759 260 L CB -0.478 41.614 42.059 0.055 0.000 0.903 260 L HN 0.463 nan 8.230 nan 0.000 0.435 261 A N 0.211 123.065 122.820 0.056 0.000 1.898 261 A HA -0.148 4.173 4.320 0.002 0.000 0.216 261 A C 2.217 179.841 177.584 0.066 0.000 1.181 261 A CA 1.276 53.347 52.037 0.056 0.000 0.620 261 A CB -0.617 18.413 19.000 0.050 0.000 0.819 261 A HN 0.350 nan 8.150 nan 0.000 0.442 262 L N -0.706 120.566 121.223 0.083 0.000 2.012 262 L HA -0.197 4.145 4.340 0.002 0.000 0.210 262 L C 2.503 179.421 176.870 0.079 0.000 1.073 262 L CA 1.505 56.405 54.840 0.100 0.000 0.748 262 L CB -0.670 41.468 42.059 0.132 0.000 0.891 262 L HN 0.341 nan 8.230 nan 0.000 0.431 263 I N -0.192 120.417 120.570 0.065 0.000 2.315 263 I HA -0.274 3.897 4.170 0.002 0.000 0.248 263 I C 2.464 178.620 176.117 0.064 0.000 1.117 263 I CA 1.269 62.605 61.300 0.058 0.000 1.404 263 I CB -0.143 37.882 38.000 0.042 0.000 1.071 263 I HN 0.160 nan 8.210 nan 0.000 0.419 264 I N 0.793 121.398 120.570 0.058 0.000 2.163 264 I HA -0.322 3.849 4.170 0.002 0.000 0.243 264 I C 2.221 178.376 176.117 0.064 0.000 1.085 264 I CA 1.408 62.741 61.300 0.055 0.000 1.347 264 I CB -0.502 37.526 38.000 0.047 0.000 1.044 264 I HN 0.304 nan 8.210 nan 0.000 0.408 265 N N 0.916 119.653 118.700 0.063 0.000 2.080 265 N HA -0.147 4.594 4.740 0.002 0.000 0.189 265 N C 1.851 177.404 175.510 0.070 0.000 1.036 265 N CA 1.567 54.654 53.050 0.062 0.000 0.846 265 N CB -0.591 37.932 38.487 0.059 0.000 1.015 265 N HN 0.346 nan 8.380 nan 0.000 0.423 266 L N -0.948 120.319 121.223 0.074 0.000 2.093 266 L HA 0.196 4.537 4.340 0.002 0.000 0.208 266 L C 2.080 179.007 176.870 0.094 0.000 1.085 266 L CA 1.889 56.773 54.840 0.072 0.000 0.755 266 L CB -1.019 41.078 42.059 0.064 0.000 0.904 266 L HN -0.002 nan 8.230 nan 0.000 0.435 267 A N -0.133 122.763 122.820 0.127 0.000 1.929 267 A HA -0.117 4.204 4.320 0.002 0.000 0.216 267 A C 2.230 179.982 177.584 0.279 0.000 1.176 267 A CA 1.514 53.690 52.037 0.230 0.000 0.628 267 A CB -0.595 18.528 19.000 0.205 0.000 0.816 267 A HN 0.615 nan 8.150 nan 0.000 0.444 268 E N -0.269 120.030 120.200 0.164 0.000 2.150 268 E HA -0.162 4.189 4.350 0.002 0.000 0.193 268 E C 1.231 177.908 176.600 0.129 0.000 0.985 268 E CA 1.020 57.505 56.400 0.141 0.000 0.814 268 E CB -0.141 29.608 29.700 0.081 0.000 0.752 268 E HN 0.487 nan 8.360 nan 0.000 0.466 269 D N 0.361 120.820 120.400 0.097 0.000 2.144 269 D HA -0.080 4.561 4.640 0.002 0.000 0.200 269 D C 1.801 178.131 176.300 0.051 0.000 0.978 269 D CA 1.122 55.161 54.000 0.064 0.000 0.833 269 D CB -0.086 40.742 40.800 0.047 0.000 0.961 269 D HN 0.144 nan 8.370 nan 0.000 0.470 270 A N -0.314 122.532 122.820 0.044 0.000 1.897 270 A HA -0.072 4.249 4.320 0.002 0.000 0.215 270 A C 1.878 179.387 177.584 -0.124 0.000 1.181 270 A CA 0.771 52.761 52.037 -0.078 0.000 0.620 270 A CB -0.793 18.118 19.000 -0.149 0.000 0.821 270 A HN 0.172 nan 8.150 nan 0.000 0.443 271 F N -0.506 119.453 119.950 0.015 0.000 2.615 271 F HA 0.121 4.649 4.527 0.002 0.000 0.297 271 F C 0.819 176.626 175.800 0.013 0.000 1.124 271 F CA 1.007 59.016 58.000 0.014 0.000 1.451 271 F CB -0.014 38.995 39.000 0.015 0.000 1.103 271 F HN 0.141 nan 8.300 nan 0.000 0.569 272 K N 1.134 121.636 120.400 0.169 0.000 3.071 272 K HA -0.247 4.074 4.320 0.002 0.000 0.265 272 K C -0.198 176.461 176.600 0.098 0.000 1.060 272 K CA 0.710 57.059 56.287 0.103 0.000 0.767 272 K CB -1.822 30.717 32.500 0.066 0.000 1.241 272 K HN 0.534 nan 8.250 nan 0.000 0.486 273 R N -2.460 118.106 120.500 0.110 0.000 2.712 273 R HA 0.389 4.730 4.340 0.002 0.000 0.272 273 R C -1.154 175.173 176.300 0.046 0.000 1.032 273 R CA -0.977 55.162 56.100 0.065 0.000 0.874 273 R CB 0.909 31.243 30.300 0.057 0.000 1.256 273 R HN -0.084 nan 8.270 nan 0.000 0.468 274 S N 1.218 116.930 115.700 0.019 0.000 2.537 274 S HA 0.234 4.705 4.470 0.002 0.000 0.286 274 S C 0.033 174.616 174.600 -0.027 0.000 1.299 274 S CA -0.265 57.936 58.200 0.002 0.000 1.067 274 S CB 0.109 63.307 63.200 -0.004 0.000 0.864 274 S HN 0.275 nan 8.310 nan 0.000 0.494 275 L N 2.965 124.167 121.223 -0.036 0.000 2.325 275 L HA 0.445 4.786 4.340 0.002 0.000 0.278 275 L C 0.764 177.605 176.870 -0.048 0.000 1.023 275 L CA -0.712 54.082 54.840 -0.076 0.000 0.811 275 L CB 1.770 43.767 42.059 -0.103 0.000 1.249 275 L HN 0.696 nan 8.230 nan 0.000 0.431 276 S N 0.327 115.995 115.700 -0.053 0.000 2.608 276 S HA 0.048 4.519 4.470 0.002 0.000 0.261 276 S C 0.899 175.490 174.600 -0.014 0.000 1.314 276 S CA -0.401 57.779 58.200 -0.033 0.000 0.992 276 S CB 1.194 64.374 63.200 -0.034 0.000 0.935 276 S HN 0.756 nan 8.310 nan 0.000 0.564 277 E N 0.804 121.001 120.200 -0.004 0.000 2.110 277 E HA -0.145 4.206 4.350 0.002 0.000 0.193 277 E C 1.726 178.357 176.600 0.051 0.000 0.988 277 E CA 1.737 58.150 56.400 0.020 0.000 0.804 277 E CB -0.838 28.865 29.700 0.004 0.000 0.745 277 E HN 0.814 nan 8.360 nan 0.000 0.458 278 T N 1.128 115.701 114.554 0.031 0.000 2.708 278 T HA -0.147 4.204 4.350 0.002 0.000 0.266 278 T C 1.671 176.427 174.700 0.092 0.000 1.037 278 T CA 1.637 63.775 62.100 0.064 0.000 1.146 278 T CB -0.161 68.722 68.868 0.026 0.000 0.865 278 T HN 0.320 nan 8.240 nan 0.000 0.435 279 E N 0.361 120.570 120.200 0.016 0.000 2.072 279 E HA -0.073 4.278 4.350 0.002 0.000 0.191 279 E C 2.223 178.818 176.600 -0.009 0.000 0.985 279 E CA 0.722 57.103 56.400 -0.032 0.000 0.801 279 E CB -0.116 29.509 29.700 -0.125 0.000 0.750 279 E HN 0.315 nan 8.360 nan 0.000 0.452 280 I N 0.659 121.241 120.570 0.019 0.000 2.163 280 I HA -0.284 3.887 4.170 0.002 0.000 0.243 280 I C 2.379 178.539 176.117 0.072 0.000 1.085 280 I CA 1.460 62.783 61.300 0.038 0.000 1.347 280 I CB -1.150 36.878 38.000 0.046 0.000 1.044 280 I HN 0.200 nan 8.210 nan 0.000 0.408 281 Y N 2.120 122.419 120.300 -0.002 0.000 2.165 281 Y HA -0.254 4.297 4.550 0.002 0.000 0.286 281 Y C 2.555 178.460 175.900 0.009 0.000 1.155 281 Y CA 1.948 60.053 58.100 0.008 0.000 1.164 281 Y CB -0.362 38.105 38.460 0.011 0.000 0.978 281 Y HN 0.129 nan 8.280 nan 0.000 0.513 282 A N 0.051 122.840 122.820 -0.052 0.000 1.933 282 A HA -0.187 4.134 4.320 0.002 0.000 0.218 282 A C 2.043 179.550 177.584 -0.128 0.000 1.175 282 A CA 1.614 53.572 52.037 -0.131 0.000 0.628 282 A CB -0.540 18.455 19.000 -0.008 0.000 0.814 282 A HN 0.556 nan 8.150 nan 0.000 0.444 283 Q N -0.898 118.864 119.800 -0.064 0.000 2.224 283 Q HA -0.115 4.226 4.340 0.002 0.000 0.203 283 Q C 1.997 177.964 176.000 -0.055 0.000 0.970 283 Q CA 1.202 56.989 55.803 -0.026 0.000 0.865 283 Q CB -0.506 28.247 28.738 0.026 0.000 0.922 283 Q HN 0.644 nan 8.270 nan 0.000 0.445 284 L N -0.265 120.892 121.223 -0.109 0.000 2.044 284 L HA -0.078 4.263 4.340 0.002 0.000 0.205 284 L C 2.099 178.862 176.870 -0.178 0.000 1.075 284 L CA 1.128 55.894 54.840 -0.123 0.000 0.747 284 L CB -0.390 41.600 42.059 -0.114 0.000 0.903 284 L HN -0.097 nan 8.230 nan 0.000 0.435 285 V N -0.024 119.708 119.914 -0.303 0.000 2.427 285 V HA -0.229 3.892 4.120 0.002 0.000 0.248 285 V C 2.697 178.709 176.094 -0.137 0.000 1.051 285 V CA 1.751 63.889 62.300 -0.270 0.000 1.048 285 V CB -0.755 30.827 31.823 -0.402 0.000 0.666 285 V HN 0.438 nan 8.190 nan 0.000 0.456 286 R N -0.031 120.405 120.500 -0.107 0.000 2.159 286 R HA -0.081 4.260 4.340 0.002 0.000 0.237 286 R C 1.622 177.896 176.300 -0.043 0.000 1.131 286 R CA 1.071 57.140 56.100 -0.052 0.000 0.982 286 R CB -0.156 30.132 30.300 -0.020 0.000 0.868 286 R HN 0.454 nan 8.270 nan 0.000 0.453 287 R N -0.230 120.237 120.500 -0.055 0.000 2.694 287 R HA 0.292 4.633 4.340 0.002 0.000 0.334 287 R C -0.818 175.446 176.300 -0.060 0.000 1.143 287 R CA -0.259 55.812 56.100 -0.048 0.000 1.073 287 R CB 1.437 31.710 30.300 -0.044 0.000 1.366 287 R HN -0.000 nan 8.270 nan 0.000 0.577 288 A N 0.334 123.125 122.820 -0.049 0.000 2.343 288 A HA 0.502 4.823 4.320 0.002 0.000 0.316 288 A C -0.418 177.173 177.584 0.011 0.000 1.104 288 A CA -0.489 51.530 52.037 -0.030 0.000 0.768 288 A CB 1.483 20.461 19.000 -0.036 0.000 1.213 288 A HN 0.045 nan 8.150 nan 0.000 0.456 289 T N 5.092 119.681 114.554 0.058 0.000 2.770 289 T HA 0.503 4.854 4.350 0.002 0.000 0.297 289 T C -2.675 172.080 174.700 0.091 0.000 0.997 289 T CA -0.913 61.228 62.100 0.068 0.000 0.949 289 T CB 0.891 69.812 68.868 0.087 0.000 0.941 289 T HN 0.429 nan 8.240 nan 0.000 0.457 290 P HA 0.195 nan 4.420 nan 0.000 0.265 290 P C 0.501 177.823 177.300 0.037 0.000 1.193 290 P CA -0.116 63.022 63.100 0.063 0.000 0.765 290 P CB 0.570 32.291 31.700 0.036 0.000 0.823 291 I N 1.239 121.839 120.570 0.050 0.000 2.500 291 I HA 0.051 4.222 4.170 0.002 0.000 0.252 291 I C 1.624 177.611 176.117 -0.216 0.000 1.142 291 I CA 1.377 62.647 61.300 -0.050 0.000 1.451 291 I CB -0.428 37.592 38.000 0.032 0.000 1.093 291 I HN 0.658 nan 8.210 nan 0.000 0.430 292 G N -0.198 108.483 108.800 -0.198 0.000 2.173 292 G HA2 -0.158 3.803 3.960 0.002 0.000 0.142 292 G HA3 -0.158 3.803 3.960 0.002 0.000 0.142 292 G C 0.129 174.849 174.900 -0.300 0.000 1.019 292 G CA -0.705 44.249 45.100 -0.242 0.000 0.699 292 G HN 0.105 nan 8.290 nan 0.000 0.495 293 F N 1.668 121.619 119.950 0.002 0.000 2.181 293 F HA 0.661 5.189 4.527 0.002 0.000 0.285 293 F C 1.628 177.432 175.800 0.007 0.000 1.134 293 F CA 0.292 58.294 58.000 0.002 0.000 1.139 293 F CB -0.140 38.861 39.000 0.003 0.000 1.614 293 F HN 0.118 nan 8.300 nan 0.000 0.519 294 T N -1.730 112.956 114.554 0.221 0.000 2.847 294 T HA 0.518 4.869 4.350 0.002 0.000 0.279 294 T C 0.869 175.636 174.700 0.112 0.000 0.984 294 T CA -0.333 61.840 62.100 0.122 0.000 0.988 294 T CB 1.299 70.218 68.868 0.085 0.000 1.040 294 T HN 0.658 nan 8.240 nan 0.000 0.528 295 A N -0.053 122.814 122.820 0.078 0.000 2.070 295 A HA -0.079 4.242 4.320 0.002 0.000 0.220 295 A C 2.363 179.982 177.584 0.058 0.000 1.159 295 A CA 1.670 53.749 52.037 0.070 0.000 0.656 295 A CB -1.072 17.963 19.000 0.059 0.000 0.800 295 A HN 0.986 nan 8.150 nan 0.000 0.453 296 Q N -0.451 119.378 119.800 0.048 0.000 2.124 296 Q HA -0.142 4.199 4.340 0.002 0.000 0.202 296 Q C 2.069 178.080 176.000 0.018 0.000 0.977 296 Q CA 1.635 57.457 55.803 0.031 0.000 0.850 296 Q CB -0.277 28.476 28.738 0.024 0.000 0.901 296 Q HN 0.613 nan 8.270 nan 0.000 0.429 297 A N 0.909 123.741 122.820 0.021 0.000 1.935 297 A HA -0.117 4.204 4.320 0.002 0.000 0.214 297 A C 1.473 179.042 177.584 -0.025 0.000 1.178 297 A CA 1.245 53.266 52.037 -0.026 0.000 0.640 297 A CB -0.114 18.853 19.000 -0.056 0.000 0.825 297 A HN 0.653 nan 8.150 nan 0.000 0.447 298 E N -1.871 118.357 120.200 0.047 0.000 2.630 298 E HA 0.428 4.780 4.350 0.002 0.000 0.218 298 E C 0.969 177.617 176.600 0.080 0.000 0.977 298 E CA 0.237 56.684 56.400 0.078 0.000 1.038 298 E CB -0.166 29.647 29.700 0.189 0.000 1.051 298 E HN 0.638 nan 8.360 nan 0.000 0.487 299 G N 2.663 111.502 108.800 0.065 0.000 2.574 299 G HA2 -0.392 3.569 3.960 0.002 0.000 0.286 299 G HA3 -0.392 3.569 3.960 0.002 0.000 0.286 299 G C 0.464 175.405 174.900 0.069 0.000 1.212 299 G CA 0.258 45.398 45.100 0.067 0.000 0.979 299 G HN 0.295 nan 8.290 nan 0.000 0.557 300 N N 3.137 121.870 118.700 0.057 0.000 2.521 300 N HA 0.317 5.058 4.740 0.002 0.000 0.188 300 N C 1.198 176.736 175.510 0.048 0.000 1.146 300 N CA 1.948 55.021 53.050 0.039 0.000 0.893 300 N CB 0.336 38.824 38.487 0.001 0.000 0.975 300 N HN 1.775 nan 8.380 nan 0.000 0.451 301 G N 0.653 109.500 108.800 0.079 0.000 2.362 301 G HA2 -0.162 3.799 3.960 0.002 0.000 0.517 301 G HA3 -0.162 3.799 3.960 0.002 0.000 0.517 301 G C -1.318 173.671 174.900 0.147 0.000 1.256 301 G CA -0.907 44.268 45.100 0.124 0.000 1.027 301 G HN 0.090 nan 8.290 nan 0.000 0.491 302 F N 0.628 120.595 119.950 0.028 0.000 2.396 302 F HA 0.680 5.208 4.527 0.002 0.000 0.343 302 F C 0.721 176.523 175.800 0.003 0.000 1.104 302 F CA -1.018 56.992 58.000 0.017 0.000 1.161 302 F CB 1.197 40.210 39.000 0.022 0.000 1.146 302 F HN 0.587 nan 8.300 nan 0.000 0.522 303 L N 5.934 126.693 121.223 -0.772 0.000 2.534 303 L HA 0.216 4.557 4.340 0.002 0.000 0.271 303 L C -0.013 176.575 176.870 -0.470 0.000 1.178 303 L CA 0.680 55.203 54.840 -0.528 0.000 0.907 303 L CB -0.071 41.696 42.059 -0.486 0.000 1.164 303 L HN 0.763 nan 8.230 nan 0.000 0.482 304 T N 2.602 117.053 114.554 -0.171 0.000 3.135 304 T HA 0.305 4.656 4.350 0.002 0.000 0.357 304 T C 0.987 175.657 174.700 -0.049 0.000 1.112 304 T CA -0.600 61.472 62.100 -0.046 0.000 1.290 304 T CB -0.106 68.792 68.868 0.051 0.000 1.018 304 T HN 0.536 nan 8.240 nan 0.000 0.527 305 L N 0.969 122.155 121.223 -0.061 0.000 2.265 305 L HA 0.063 4.404 4.340 0.002 0.000 0.215 305 L C 1.932 178.780 176.870 -0.035 0.000 1.117 305 L CA 1.085 55.895 54.840 -0.049 0.000 0.782 305 L CB -0.061 41.966 42.059 -0.052 0.000 0.914 305 L HN 0.563 nan 8.230 nan 0.000 0.441 306 D N -0.886 119.492 120.400 -0.037 0.000 2.340 306 D HA -0.025 4.616 4.640 0.002 0.000 0.217 306 D C 1.738 178.024 176.300 -0.024 0.000 1.081 306 D CA 0.008 53.990 54.000 -0.031 0.000 0.842 306 D CB 0.384 41.161 40.800 -0.038 0.000 0.934 306 D HN 0.044 nan 8.370 nan 0.000 0.511 307 L N -0.202 121.008 121.223 -0.022 0.000 2.079 307 L HA -0.131 4.210 4.340 0.002 0.000 0.210 307 L C 1.919 178.773 176.870 -0.027 0.000 1.081 307 L CA 1.509 56.336 54.840 -0.021 0.000 0.752 307 L CB -0.432 41.617 42.059 -0.017 0.000 0.896 307 L HN -0.052 nan 8.230 nan 0.000 0.433 308 V N -0.360 119.540 119.914 -0.023 0.000 2.343 308 V HA -0.271 3.850 4.120 0.002 0.000 0.247 308 V C 2.574 178.649 176.094 -0.031 0.000 1.051 308 V CA 1.812 64.097 62.300 -0.025 0.000 1.036 308 V CB -0.616 31.200 31.823 -0.012 0.000 0.654 308 V HN 0.439 nan 8.190 nan 0.000 0.451 309 E N 0.051 120.235 120.200 -0.026 0.000 2.085 309 E HA -0.191 4.160 4.350 0.002 0.000 0.194 309 E C 2.408 178.989 176.600 -0.031 0.000 0.994 309 E CA 1.261 57.645 56.400 -0.026 0.000 0.801 309 E CB -0.293 29.394 29.700 -0.021 0.000 0.743 309 E HN 0.474 nan 8.360 nan 0.000 0.453 310 R N 0.124 120.604 120.500 -0.033 0.000 2.092 310 R HA -0.012 4.329 4.340 0.002 0.000 0.231 310 R C 2.426 178.694 176.300 -0.053 0.000 1.119 310 R CA 1.401 57.479 56.100 -0.037 0.000 0.970 310 R CB -0.425 29.856 30.300 -0.032 0.000 0.864 310 R HN 0.377 nan 8.270 nan 0.000 0.440 311 I N -1.639 118.891 120.570 -0.067 0.000 3.251 311 I HA 0.073 4.245 4.170 0.002 0.000 0.277 311 I C 0.181 176.212 176.117 -0.142 0.000 1.268 311 I CA 0.233 61.468 61.300 -0.108 0.000 1.449 311 I CB -0.135 37.797 38.000 -0.113 0.000 1.083 311 I HN -0.250 nan 8.210 nan 0.000 0.464 312 T N 2.834 117.334 114.554 -0.091 0.000 2.871 312 T HA 0.302 4.653 4.350 0.002 0.000 0.296 312 T C 1.223 175.887 174.700 -0.061 0.000 0.998 312 T CA 1.131 63.188 62.100 -0.071 0.000 1.162 312 T CB 0.681 69.531 68.868 -0.030 0.000 0.947 312 T HN 0.760 nan 8.240 nan 0.000 0.536 313 G N 3.185 111.963 108.800 -0.036 0.000 2.162 313 G HA2 -0.216 3.745 3.960 0.002 0.000 0.260 313 G HA3 -0.216 3.745 3.960 0.002 0.000 0.260 313 G C 0.103 175.013 174.900 0.017 0.000 0.976 313 G CA -0.326 44.842 45.100 0.114 0.000 0.655 313 G HN 0.656 nan 8.290 nan 0.000 0.533 314 Q N 0.032 119.649 119.800 -0.306 0.000 2.509 314 Q HA 0.592 4.933 4.340 0.002 0.000 0.230 314 Q C -0.487 175.215 176.000 -0.496 0.000 1.089 314 Q CA -0.029 55.621 55.803 -0.254 0.000 0.901 314 Q CB 0.272 28.896 28.738 -0.189 0.000 1.208 314 Q HN 0.377 nan 8.270 nan 0.000 0.529 315 F N -0.075 119.874 119.950 -0.002 0.000 2.458 315 F HA 0.319 4.847 4.527 0.002 0.000 0.330 315 F C 1.377 177.176 175.800 -0.001 0.000 1.082 315 F CA -0.634 57.366 58.000 -0.001 0.000 0.995 315 F CB 1.239 40.239 39.000 -0.001 0.000 1.170 315 F HN 0.138 nan 8.300 nan 0.000 0.478 316 T N 0.000 114.649 114.554 0.159 0.000 3.816 316 T HA 0.000 4.351 4.350 0.002 0.000 0.228 316 T CA 0.000 62.155 62.100 0.091 0.000 1.349 316 T CB 0.000 68.912 68.868 0.074 0.000 0.612 316 T HN 0.000 nan 8.240 nan 0.000 0.658