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 2rhl_1_A DATA FIRST_RESID 12 DATA SEQUENCE ASIKVIGVGG GGNNAVNRMI ENEVQGVEYI AVNTDAQALN LSKAEVKMQI DATA SEQUENCE GAKLTRGLGA GANPEVGKKA AEESKEQIEE ALKGADMVFV TAGMGGGTGT DATA SEQUENCE GAAPVIAQIA KDLGALTVGV VTRPFTFEGR KRQLQAAGGI SAMKEAVDTL DATA SEQUENCE IVIPNDRILE IVDKNTPMLE AFREADNVLR QGVQGISDLI ATPGLINLDF DATA SEQUENCE ADVKTIMSNK GSALMGIGIA TGENRAAEAA KKAISSPLLE AAIDGAQGVL DATA SEQUENCE MNITGGTNLS LYEVQEAADI VASASDQDVN MIFGSVINEN LKDEIVVTVI DATA SEQUENCE ATGFL 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 12 A HA 0.000 nan 4.320 nan 0.000 0.244 12 A C 0.000 177.644 177.584 0.100 0.000 1.274 12 A CA 0.000 52.128 52.037 0.152 0.000 0.836 12 A CB 0.000 19.063 19.000 0.106 0.000 0.831 13 S N 1.305 117.054 115.700 0.082 0.000 2.464 13 S HA 0.660 5.132 4.470 0.003 0.000 0.313 13 S C -0.688 173.953 174.600 0.068 0.000 1.078 13 S CA -0.310 57.919 58.200 0.048 0.000 1.096 13 S CB -0.612 62.597 63.200 0.015 0.000 1.032 13 S HN 0.283 nan 8.310 nan 0.000 0.498 14 I N 5.076 125.693 120.570 0.078 0.000 2.362 14 I HA 0.420 4.592 4.170 0.003 0.000 0.289 14 I C -0.056 176.094 176.117 0.054 0.000 0.994 14 I CA -0.586 60.784 61.300 0.117 0.000 1.158 14 I CB 1.619 39.719 38.000 0.166 0.000 1.315 14 I HN 0.336 nan 8.210 nan 0.000 0.451 15 K N 5.310 125.758 120.400 0.080 0.000 2.221 15 K HA 0.677 4.998 4.320 0.003 0.000 0.258 15 K C -1.161 175.508 176.600 0.114 0.000 0.944 15 K CA -0.756 55.555 56.287 0.039 0.000 0.823 15 K CB 2.810 35.328 32.500 0.032 0.000 1.113 15 K HN 0.268 nan 8.250 nan 0.000 0.431 16 V N 4.605 124.531 119.914 0.020 0.000 2.409 16 V HA 0.403 4.525 4.120 0.003 0.000 0.291 16 V C -0.583 175.593 176.094 0.137 0.000 1.020 16 V CA -0.798 61.563 62.300 0.100 0.000 0.848 16 V CB 1.295 33.120 31.823 0.004 0.000 0.990 16 V HN 0.677 nan 8.190 nan 0.000 0.430 17 I N 4.109 124.765 120.570 0.144 0.000 2.411 17 I HA 0.756 4.928 4.170 0.003 0.000 0.284 17 I C 0.580 176.761 176.117 0.106 0.000 1.012 17 I CA -0.059 61.309 61.300 0.114 0.000 1.119 17 I CB 1.066 39.114 38.000 0.081 0.000 1.261 17 I HN 0.691 nan 8.210 nan 0.000 0.448 18 G N 6.627 115.487 108.800 0.099 0.000 2.356 18 G HA2 0.554 4.516 3.960 0.003 0.000 0.298 18 G HA3 0.554 4.516 3.960 0.003 0.000 0.298 18 G C -1.127 173.802 174.900 0.048 0.000 1.145 18 G CA -0.343 44.801 45.100 0.073 0.000 0.850 18 G HN 0.421 nan 8.290 nan 0.000 0.487 19 V N 2.345 122.281 119.914 0.036 0.000 2.409 19 V HA 0.818 4.940 4.120 0.003 0.000 0.290 19 V C 0.774 176.874 176.094 0.010 0.000 1.017 19 V CA 0.482 62.797 62.300 0.024 0.000 0.841 19 V CB 0.394 32.232 31.823 0.025 0.000 1.003 19 V HN 1.739 nan 8.190 nan 0.000 0.426 20 G N 4.098 112.901 108.800 0.004 0.000 2.760 20 G HA2 0.098 4.059 3.960 0.003 0.000 0.246 20 G HA3 0.098 4.059 3.960 0.003 0.000 0.246 20 G C 0.824 175.715 174.900 -0.016 0.000 1.359 20 G CA 0.044 45.139 45.100 -0.008 0.000 0.861 20 G HN 1.307 nan 8.290 nan 0.000 0.541 21 G N -0.321 108.460 108.800 -0.031 0.000 2.514 21 G HA2 0.145 4.107 3.960 0.003 0.000 0.217 21 G HA3 0.145 4.107 3.960 0.003 0.000 0.217 21 G C 1.989 176.859 174.900 -0.049 0.000 1.198 21 G CA 2.408 47.481 45.100 -0.045 0.000 0.780 21 G HN 1.981 nan 8.290 nan 0.000 0.565 22 G N 0.576 109.340 108.800 -0.060 0.000 2.402 22 G HA2 0.110 4.072 3.960 0.003 0.000 0.216 22 G HA3 0.110 4.072 3.960 0.003 0.000 0.216 22 G C 1.799 176.692 174.900 -0.012 0.000 1.162 22 G CA 1.370 46.439 45.100 -0.051 0.000 0.777 22 G HN 0.648 nan 8.290 nan 0.000 0.539 23 G N 1.208 110.007 108.800 -0.003 0.000 2.446 23 G HA2 -0.258 3.704 3.960 0.003 0.000 0.217 23 G HA3 -0.258 3.704 3.960 0.003 0.000 0.217 23 G C 1.739 176.649 174.900 0.016 0.000 1.168 23 G CA 1.145 46.255 45.100 0.017 0.000 0.771 23 G HN 0.396 nan 8.290 nan 0.000 0.551 24 N N 1.428 120.131 118.700 0.005 0.000 2.166 24 N HA -0.092 4.650 4.740 0.003 0.000 0.186 24 N C 1.968 177.469 175.510 -0.015 0.000 1.019 24 N CA 1.055 54.104 53.050 -0.002 0.000 0.856 24 N CB -0.418 38.066 38.487 -0.006 0.000 0.993 24 N HN 0.218 nan 8.380 nan 0.000 0.426 25 N N 1.047 119.739 118.700 -0.014 0.000 2.188 25 N HA -0.030 4.712 4.740 0.003 0.000 0.184 25 N C 1.656 177.161 175.510 -0.008 0.000 1.018 25 N CA 1.099 54.142 53.050 -0.013 0.000 0.858 25 N CB -0.463 38.020 38.487 -0.006 0.000 0.989 25 N HN 0.240 nan 8.380 nan 0.000 0.426 26 A N 0.695 123.518 122.820 0.004 0.000 1.902 26 A HA -0.088 4.234 4.320 0.003 0.000 0.217 26 A C 2.472 180.047 177.584 -0.014 0.000 1.181 26 A CA 1.327 53.370 52.037 0.009 0.000 0.623 26 A CB -0.847 18.170 19.000 0.028 0.000 0.818 26 A HN 0.106 nan 8.150 nan 0.000 0.443 27 V N 0.795 120.698 119.914 -0.018 0.000 2.407 27 V HA -0.262 3.860 4.120 0.003 0.000 0.248 27 V C 2.325 178.288 176.094 -0.219 0.000 1.055 27 V CA 2.211 64.466 62.300 -0.075 0.000 1.049 27 V CB -1.046 30.775 31.823 -0.005 0.000 0.662 27 V HN 0.557 nan 8.190 nan 0.000 0.455 28 N N 0.033 118.651 118.700 -0.138 0.000 2.058 28 N HA -0.141 4.601 4.740 0.003 0.000 0.191 28 N C 1.995 177.429 175.510 -0.126 0.000 1.037 28 N CA 1.072 54.038 53.050 -0.139 0.000 0.848 28 N CB -0.426 38.014 38.487 -0.077 0.000 1.021 28 N HN 0.181 nan 8.380 nan 0.000 0.422 29 R N 0.804 121.258 120.500 -0.075 0.000 2.096 29 R HA -0.057 4.285 4.340 0.003 0.000 0.240 29 R C 2.137 178.396 176.300 -0.068 0.000 1.139 29 R CA 1.242 57.312 56.100 -0.050 0.000 0.952 29 R CB -0.767 29.524 30.300 -0.015 0.000 0.854 29 R HN 0.403 nan 8.270 nan 0.000 0.436 30 M N -0.490 119.056 119.600 -0.089 0.000 2.080 30 M HA -0.186 4.296 4.480 0.003 0.000 0.260 30 M C 2.341 178.555 176.300 -0.143 0.000 1.068 30 M CA 1.635 56.894 55.300 -0.069 0.000 1.109 30 M CB -0.413 32.196 32.600 0.015 0.000 1.342 30 M HN 0.055 nan 8.290 nan 0.000 0.405 31 I N -0.011 120.350 120.570 -0.349 0.000 2.286 31 I HA -0.262 3.910 4.170 0.003 0.000 0.248 31 I C 2.115 178.156 176.117 -0.127 0.000 1.115 31 I CA 1.411 62.518 61.300 -0.321 0.000 1.392 31 I CB -0.334 37.421 38.000 -0.409 0.000 1.065 31 I HN 0.328 nan 8.210 nan 0.000 0.418 32 E N 0.525 120.664 120.200 -0.101 0.000 2.107 32 E HA -0.124 4.228 4.350 0.003 0.000 0.191 32 E C 1.415 177.997 176.600 -0.029 0.000 0.982 32 E CA 0.679 57.048 56.400 -0.053 0.000 0.809 32 E CB -0.026 29.648 29.700 -0.043 0.000 0.756 32 E HN 0.413 nan 8.360 nan 0.000 0.459 33 N N 1.349 120.034 118.700 -0.024 0.000 2.434 33 N HA -0.057 4.685 4.740 0.003 0.000 0.196 33 N C -0.681 174.834 175.510 0.008 0.000 1.183 33 N CA 0.349 53.396 53.050 -0.005 0.000 0.849 33 N CB 0.240 38.727 38.487 -0.000 0.000 0.992 33 N HN 0.206 nan 8.380 nan 0.000 0.460 34 E N -0.108 120.096 120.200 0.007 0.000 2.294 34 E HA -0.180 4.172 4.350 0.003 0.000 0.228 34 E C -0.422 176.212 176.600 0.057 0.000 1.253 34 E CA 0.018 56.438 56.400 0.034 0.000 0.716 34 E CB -1.574 28.140 29.700 0.024 0.000 1.184 34 E HN 0.078 nan 8.360 nan 0.000 0.374 35 V N 1.277 121.239 119.914 0.080 0.000 2.720 35 V HA -0.132 3.990 4.120 0.003 0.000 0.307 35 V C 1.045 177.202 176.094 0.106 0.000 1.071 35 V CA 0.863 63.216 62.300 0.089 0.000 1.199 35 V CB 0.757 32.649 31.823 0.115 0.000 0.900 35 V HN 0.242 nan 8.190 nan 0.000 0.494 36 Q N 2.125 121.951 119.800 0.044 0.000 2.240 36 Q HA 0.520 4.861 4.340 0.003 0.000 0.260 36 Q C 1.198 177.190 176.000 -0.013 0.000 1.018 36 Q CA 0.121 55.940 55.803 0.027 0.000 0.898 36 Q CB 1.679 30.428 28.738 0.017 0.000 1.301 36 Q HN 1.079 nan 8.270 nan 0.000 0.469 37 G N -0.349 108.440 108.800 -0.017 0.000 2.184 37 G HA2 -0.258 3.704 3.960 0.003 0.000 0.264 37 G HA3 -0.258 3.704 3.960 0.003 0.000 0.264 37 G C 0.120 174.982 174.900 -0.063 0.000 0.975 37 G CA 0.579 45.662 45.100 -0.028 0.000 0.642 37 G HN 0.633 nan 8.290 nan 0.000 0.536 38 V N -3.122 116.705 119.914 -0.146 0.000 2.864 38 V HA 0.946 5.068 4.120 0.003 0.000 0.314 38 V C -0.465 175.407 176.094 -0.370 0.000 1.073 38 V CA -1.599 60.539 62.300 -0.271 0.000 0.956 38 V CB 2.167 33.739 31.823 -0.418 0.000 1.023 38 V HN 0.093 nan 8.190 nan 0.000 0.435 39 E N 2.249 122.272 120.200 -0.295 0.000 2.175 39 E HA 0.588 4.940 4.350 0.003 0.000 0.278 39 E C -1.519 174.909 176.600 -0.288 0.000 0.969 39 E CA -0.182 56.087 56.400 -0.219 0.000 0.796 39 E CB 1.400 31.061 29.700 -0.065 0.000 1.104 39 E HN 0.716 nan 8.360 nan 0.000 0.395 40 Y N 1.997 122.312 120.300 0.025 0.000 2.323 40 Y HA 0.509 5.060 4.550 0.001 0.000 0.331 40 Y C 0.159 176.073 175.900 0.024 0.000 1.092 40 Y CA -0.604 57.511 58.100 0.024 0.000 1.150 40 Y CB 0.932 39.400 38.460 0.013 0.000 1.200 40 Y HN 0.339 nan 8.280 nan 0.000 0.472 41 I N 2.606 123.288 120.570 0.187 0.000 2.498 41 I HA 0.670 4.842 4.170 0.003 0.000 0.290 41 I C -0.690 175.489 176.117 0.104 0.000 1.032 41 I CA -1.014 60.355 61.300 0.114 0.000 1.073 41 I CB 1.918 39.964 38.000 0.076 0.000 1.251 41 I HN 0.672 nan 8.210 nan 0.000 0.426 42 A N 6.009 128.872 122.820 0.072 0.000 2.330 42 A HA 0.869 5.191 4.320 0.003 0.000 0.327 42 A C -0.969 176.636 177.584 0.036 0.000 1.155 42 A CA -0.529 51.538 52.037 0.050 0.000 0.803 42 A CB 1.494 20.513 19.000 0.032 0.000 1.208 42 A HN 0.438 nan 8.150 nan 0.000 0.477 43 V N 3.389 123.321 119.914 0.030 0.000 2.638 43 V HA 0.601 4.723 4.120 0.003 0.000 0.306 43 V C -0.653 175.449 176.094 0.014 0.000 1.052 43 V CA -0.681 61.633 62.300 0.022 0.000 0.885 43 V CB 1.902 33.740 31.823 0.025 0.000 0.999 43 V HN 0.963 nan 8.190 nan 0.000 0.424 44 N N 1.112 119.818 118.700 0.009 0.000 2.598 44 N HA 0.275 5.017 4.740 0.003 0.000 0.263 44 N C 0.611 176.123 175.510 0.003 0.000 1.254 44 N CA 0.285 53.338 53.050 0.004 0.000 0.863 44 N CB 2.684 41.171 38.487 0.001 0.000 1.586 44 N HN 0.673 nan 8.380 nan 0.000 0.491 45 T N -2.846 111.708 114.554 0.001 0.000 3.054 45 T HA 0.067 4.419 4.350 0.003 0.000 0.259 45 T C 0.342 175.041 174.700 -0.001 0.000 1.092 45 T CA 0.538 62.638 62.100 0.000 0.000 1.121 45 T CB 0.064 68.932 68.868 -0.000 0.000 0.912 45 T HN 0.337 nan 8.240 nan 0.000 0.489 46 D N 1.293 121.692 120.400 -0.002 0.000 2.411 46 D HA 0.516 5.158 4.640 0.003 0.000 0.225 46 D C 1.242 177.540 176.300 -0.002 0.000 1.156 46 D CA -0.062 53.935 54.000 -0.003 0.000 0.874 46 D CB 1.413 42.209 40.800 -0.007 0.000 1.034 46 D HN 0.241 nan 8.370 nan 0.000 0.502 47 A N 4.040 126.860 122.820 -0.001 0.000 1.933 47 A HA -0.229 4.092 4.320 0.003 0.000 0.218 47 A C 1.967 179.550 177.584 -0.001 0.000 1.175 47 A CA 1.537 53.574 52.037 -0.000 0.000 0.628 47 A CB -0.360 18.640 19.000 0.001 0.000 0.814 47 A HN 0.696 nan 8.150 nan 0.000 0.444 48 Q N -0.564 119.235 119.800 -0.002 0.000 2.016 48 Q HA -0.091 4.251 4.340 0.003 0.000 0.200 48 Q C 2.193 178.190 176.000 -0.005 0.000 0.978 48 Q CA 1.688 57.490 55.803 -0.003 0.000 0.833 48 Q CB -0.388 28.348 28.738 -0.003 0.000 0.895 48 Q HN 0.576 nan 8.270 nan 0.000 0.427 49 A N 0.530 123.346 122.820 -0.006 0.000 1.978 49 A HA -0.181 4.141 4.320 0.003 0.000 0.220 49 A C 1.968 179.548 177.584 -0.008 0.000 1.170 49 A CA 1.293 53.324 52.037 -0.009 0.000 0.636 49 A CB -0.684 18.308 19.000 -0.013 0.000 0.810 49 A HN 0.497 nan 8.150 nan 0.000 0.448 50 L N 0.262 121.482 121.223 -0.004 0.000 2.056 50 L HA -0.112 4.230 4.340 0.003 0.000 0.207 50 L C 1.905 178.774 176.870 -0.002 0.000 1.078 50 L CA 2.286 57.126 54.840 -0.002 0.000 0.749 50 L CB -0.879 41.181 42.059 0.002 0.000 0.901 50 L HN 0.521 nan 8.230 nan 0.000 0.433 51 N N -1.009 117.690 118.700 -0.002 0.000 2.272 51 N HA -0.172 4.570 4.740 0.003 0.000 0.185 51 N C 1.427 176.934 175.510 -0.005 0.000 1.014 51 N CA 0.825 53.874 53.050 -0.002 0.000 0.870 51 N CB -0.138 38.348 38.487 -0.001 0.000 0.975 51 N HN 0.385 nan 8.380 nan 0.000 0.433 52 L N -0.325 120.894 121.223 -0.007 0.000 2.627 52 L HA 0.110 4.452 4.340 0.003 0.000 0.233 52 L C 0.699 177.560 176.870 -0.015 0.000 1.144 52 L CA -0.254 54.580 54.840 -0.010 0.000 0.892 52 L CB -0.298 41.754 42.059 -0.010 0.000 1.039 52 L HN 0.089 nan 8.230 nan 0.000 0.442 53 S N 0.113 115.805 115.700 -0.014 0.000 2.562 53 S HA 0.204 4.676 4.470 0.003 0.000 0.275 53 S C 0.872 175.457 174.600 -0.026 0.000 1.281 53 S CA -0.556 57.631 58.200 -0.021 0.000 1.045 53 S CB 1.370 64.563 63.200 -0.012 0.000 0.962 53 S HN 0.206 nan 8.310 nan 0.000 0.503 54 K N 2.453 122.824 120.400 -0.048 0.000 2.444 54 K HA 0.285 4.606 4.320 0.003 0.000 0.193 54 K C 0.700 177.267 176.600 -0.056 0.000 1.024 54 K CA 0.106 56.360 56.287 -0.056 0.000 1.077 54 K CB 0.106 32.557 32.500 -0.082 0.000 0.833 54 K HN 0.682 nan 8.250 nan 0.000 0.517 55 A N 1.684 124.480 122.820 -0.039 0.000 2.483 55 A HA -0.055 4.267 4.320 0.003 0.000 0.238 55 A C 1.268 178.879 177.584 0.044 0.000 1.070 55 A CA -0.096 51.951 52.037 0.017 0.000 0.770 55 A CB 0.354 19.391 19.000 0.062 0.000 1.008 55 A HN 0.423 nan 8.150 nan 0.000 0.497 56 E N 1.538 121.788 120.200 0.083 0.000 2.058 56 E HA -0.110 4.242 4.350 0.003 0.000 0.194 56 E C -0.055 176.577 176.600 0.053 0.000 0.997 56 E CA 1.421 57.861 56.400 0.067 0.000 0.801 56 E CB -0.005 29.746 29.700 0.084 0.000 0.746 56 E HN 0.413 nan 8.360 nan 0.000 0.450 57 V N 1.716 121.669 119.914 0.064 0.000 2.370 57 V HA 0.254 4.376 4.120 0.003 0.000 0.279 57 V C -0.567 175.554 176.094 0.045 0.000 1.029 57 V CA -0.329 62.000 62.300 0.049 0.000 0.870 57 V CB 1.432 33.284 31.823 0.049 0.000 0.984 57 V HN 0.114 nan 8.190 nan 0.000 0.451 58 K N 5.373 125.791 120.400 0.031 0.000 2.483 58 K HA 0.585 4.907 4.320 0.003 0.000 0.256 58 K C -0.745 175.867 176.600 0.021 0.000 0.961 58 K CA -0.296 56.006 56.287 0.025 0.000 0.873 58 K CB 1.932 34.443 32.500 0.017 0.000 1.107 58 K HN 0.637 nan 8.250 nan 0.000 0.432 59 M N 3.153 122.766 119.600 0.021 0.000 2.114 59 M HA 0.179 4.661 4.480 0.003 0.000 0.332 59 M C -1.042 175.266 176.300 0.014 0.000 1.014 59 M CA -0.483 54.827 55.300 0.018 0.000 0.956 59 M CB 1.259 33.871 32.600 0.021 0.000 1.551 59 M HN 0.512 nan 8.290 nan 0.000 0.427 60 Q N 6.589 126.395 119.800 0.010 0.000 2.360 60 Q HA 0.484 4.826 4.340 0.003 0.000 0.254 60 Q C -1.090 174.914 176.000 0.007 0.000 0.975 60 Q CA -0.554 55.254 55.803 0.008 0.000 0.912 60 Q CB 0.691 29.433 28.738 0.006 0.000 1.212 60 Q HN 0.853 nan 8.270 nan 0.000 0.452 61 I N 0.165 120.739 120.570 0.006 0.000 2.577 61 I HA 0.733 4.905 4.170 0.003 0.000 0.305 61 I C 0.714 176.834 176.117 0.004 0.000 0.986 61 I CA -0.414 60.889 61.300 0.006 0.000 1.189 61 I CB 1.505 39.508 38.000 0.006 0.000 1.355 61 I HN 0.753 nan 8.210 nan 0.000 0.476 62 G N 3.317 112.119 108.800 0.003 0.000 2.338 62 G HA2 -0.228 3.734 3.960 0.003 0.000 0.296 62 G HA3 -0.228 3.734 3.960 0.003 0.000 0.296 62 G C 0.819 175.720 174.900 0.002 0.000 1.040 62 G CA 0.515 45.617 45.100 0.002 0.000 1.004 62 G HN 1.340 nan 8.290 nan 0.000 0.509 63 A N -0.099 122.723 122.820 0.002 0.000 1.883 63 A HA -0.069 4.253 4.320 0.003 0.000 0.217 63 A C 2.353 179.938 177.584 0.002 0.000 1.186 63 A CA 2.200 54.239 52.037 0.002 0.000 0.624 63 A CB -0.338 18.663 19.000 0.003 0.000 0.822 63 A HN 0.594 nan 8.150 nan 0.000 0.444 64 K N -1.205 119.196 120.400 0.002 0.000 2.097 64 K HA -0.066 4.256 4.320 0.003 0.000 0.205 64 K C 1.922 178.523 176.600 0.001 0.000 1.050 64 K CA 1.377 57.665 56.287 0.001 0.000 0.938 64 K CB -0.275 32.226 32.500 0.001 0.000 0.718 64 K HN 0.417 nan 8.250 nan 0.000 0.442 65 L N 0.636 121.860 121.223 0.001 0.000 2.162 65 L HA -0.064 4.278 4.340 0.003 0.000 0.205 65 L C 2.068 178.939 176.870 0.001 0.000 1.086 65 L CA 1.801 56.642 54.840 0.001 0.000 0.778 65 L CB -0.136 41.923 42.059 0.001 0.000 0.928 65 L HN 0.226 nan 8.230 nan 0.000 0.446 66 T N -4.976 109.579 114.554 0.001 0.000 2.975 66 T HA 0.170 4.522 4.350 0.003 0.000 0.257 66 T C 0.797 175.498 174.700 0.001 0.000 1.003 66 T CA -0.250 61.850 62.100 0.001 0.000 0.932 66 T CB -0.023 68.846 68.868 0.001 0.000 1.087 66 T HN 0.314 nan 8.240 nan 0.000 0.512 67 R N 1.069 121.570 120.500 0.001 0.000 3.627 67 R HA -0.195 4.147 4.340 0.003 0.000 0.281 67 R C 1.313 177.614 176.300 0.001 0.000 1.140 67 R CA 0.669 56.769 56.100 0.001 0.000 0.761 67 R CB -2.712 27.588 30.300 0.001 0.000 1.181 67 R HN 1.125 nan 8.270 nan 0.000 0.472 68 G N -0.518 108.283 108.800 0.001 0.000 2.184 68 G HA2 -0.338 3.624 3.960 0.003 0.000 0.264 68 G HA3 -0.338 3.624 3.960 0.003 0.000 0.264 68 G C 0.535 175.435 174.900 -0.000 0.000 0.975 68 G CA 0.415 45.515 45.100 0.001 0.000 0.642 68 G HN 0.371 nan 8.290 nan 0.000 0.536 69 L N 0.666 121.889 121.223 -0.000 0.000 2.653 69 L HA 0.509 4.850 4.340 0.003 0.000 0.231 69 L C 1.626 178.495 176.870 -0.002 0.000 1.153 69 L CA 0.476 55.316 54.840 -0.001 0.000 0.933 69 L CB -0.339 41.720 42.059 -0.000 0.000 1.175 69 L HN 1.045 nan 8.230 nan 0.000 0.473 70 G N 0.267 109.066 108.800 -0.002 0.000 2.627 70 G HA2 -0.088 3.874 3.960 0.003 0.000 0.214 70 G HA3 -0.088 3.874 3.960 0.003 0.000 0.214 70 G C 0.055 174.953 174.900 -0.002 0.000 1.331 70 G CA -0.260 44.838 45.100 -0.003 0.000 0.891 70 G HN 0.156 nan 8.290 nan 0.000 0.539 71 A N -0.646 122.172 122.820 -0.003 0.000 2.508 71 A HA 0.690 5.012 4.320 0.003 0.000 0.257 71 A C 2.129 179.712 177.584 -0.002 0.000 1.226 71 A CA 1.533 53.568 52.037 -0.002 0.000 0.947 71 A CB -0.358 18.640 19.000 -0.003 0.000 1.079 71 A HN 2.918 nan 8.150 nan 0.000 0.531 72 G N -0.555 108.244 108.800 -0.002 0.000 2.379 72 G HA2 0.066 4.028 3.960 0.003 0.000 0.297 72 G HA3 0.066 4.028 3.960 0.003 0.000 0.297 72 G C 1.081 175.982 174.900 0.001 0.000 1.004 72 G CA 1.010 46.110 45.100 -0.000 0.000 0.921 72 G HN 2.151 nan 8.290 nan 0.000 0.511 73 A N -1.777 121.042 122.820 -0.002 0.000 2.816 73 A HA -0.265 4.056 4.320 0.003 0.000 0.270 73 A C 0.710 178.295 177.584 0.000 0.000 1.413 73 A CA 1.744 53.780 52.037 -0.001 0.000 0.866 73 A CB -1.678 17.324 19.000 0.003 0.000 1.032 73 A HN 2.097 nan 8.150 nan 0.000 0.642 74 N N -0.757 117.943 118.700 -0.000 0.000 2.476 74 N HA 0.530 5.272 4.740 0.003 0.000 0.257 74 N C -1.605 173.905 175.510 -0.001 0.000 0.970 74 N CA -2.291 50.760 53.050 0.000 0.000 0.938 74 N CB 1.418 39.906 38.487 0.001 0.000 1.144 74 N HN 0.005 nan 8.380 nan 0.000 0.500 75 P HA -0.111 nan 4.420 nan 0.000 0.219 75 P C 0.823 178.123 177.300 -0.001 0.000 1.146 75 P CA 0.935 64.034 63.100 -0.001 0.000 0.808 75 P CB 0.507 32.206 31.700 -0.001 0.000 0.779 76 E N -0.381 119.819 120.200 -0.000 0.000 2.150 76 E HA -0.118 4.234 4.350 0.003 0.000 0.193 76 E C 1.736 178.336 176.600 0.000 0.000 0.985 76 E CA 0.910 57.310 56.400 -0.000 0.000 0.814 76 E CB -0.943 28.757 29.700 0.000 0.000 0.752 76 E HN -0.046 nan 8.360 nan 0.000 0.466 77 V N -0.108 119.806 119.914 0.000 0.000 2.453 77 V HA -0.102 4.019 4.120 0.003 0.000 0.247 77 V C 2.238 178.332 176.094 0.000 0.000 1.048 77 V CA 1.706 64.006 62.300 0.000 0.000 1.049 77 V CB -0.875 30.948 31.823 0.000 0.000 0.672 77 V HN 0.478 nan 8.190 nan 0.000 0.457 78 G N -0.131 108.669 108.800 -0.000 0.000 2.421 78 G HA2 -0.313 3.649 3.960 0.003 0.000 0.216 78 G HA3 -0.313 3.649 3.960 0.003 0.000 0.216 78 G C 1.615 176.516 174.900 0.001 0.000 1.171 78 G CA 1.150 46.250 45.100 0.000 0.000 0.775 78 G HN 0.489 nan 8.290 nan 0.000 0.543 79 K N 0.308 120.708 120.400 0.000 0.000 2.001 79 K HA -0.148 4.174 4.320 0.003 0.000 0.214 79 K C 2.421 179.021 176.600 0.001 0.000 1.050 79 K CA 1.446 57.733 56.287 0.000 0.000 0.934 79 K CB -0.095 32.405 32.500 -0.000 0.000 0.718 79 K HN 0.040 nan 8.250 nan 0.000 0.443 80 K N 0.147 120.547 120.400 0.000 0.000 2.211 80 K HA -0.048 4.274 4.320 0.003 0.000 0.203 80 K C 2.058 178.659 176.600 0.001 0.000 1.050 80 K CA 1.033 57.320 56.287 0.000 0.000 0.945 80 K CB -0.179 32.322 32.500 0.000 0.000 0.732 80 K HN 0.298 nan 8.250 nan 0.000 0.451 81 A N 1.599 124.419 122.820 0.001 0.000 1.902 81 A HA -0.077 4.245 4.320 0.003 0.000 0.217 81 A C 2.411 179.997 177.584 0.002 0.000 1.181 81 A CA 1.972 54.010 52.037 0.002 0.000 0.623 81 A CB -0.518 18.483 19.000 0.002 0.000 0.818 81 A HN 0.283 nan 8.150 nan 0.000 0.443 82 A N -0.283 122.538 122.820 0.002 0.000 1.969 82 A HA -0.110 4.212 4.320 0.003 0.000 0.218 82 A C 1.878 179.464 177.584 0.002 0.000 1.169 82 A CA 1.473 53.512 52.037 0.003 0.000 0.635 82 A CB -0.447 18.555 19.000 0.004 0.000 0.810 82 A HN 0.642 nan 8.150 nan 0.000 0.445 83 E N 0.043 120.244 120.200 0.001 0.000 2.106 83 E HA -0.184 4.168 4.350 0.003 0.000 0.192 83 E C 1.900 178.501 176.600 0.000 0.000 0.984 83 E CA 1.234 57.635 56.400 0.000 0.000 0.806 83 E CB -0.192 29.508 29.700 -0.000 0.000 0.750 83 E HN 0.714 nan 8.360 nan 0.000 0.458 84 E N 0.601 120.802 120.200 0.001 0.000 2.077 84 E HA -0.109 4.243 4.350 0.003 0.000 0.193 84 E C 1.577 178.178 176.600 0.001 0.000 0.989 84 E CA 0.966 57.367 56.400 0.001 0.000 0.800 84 E CB -0.044 29.657 29.700 0.001 0.000 0.746 84 E HN 0.022 nan 8.360 nan 0.000 0.452 85 S N 0.804 116.505 115.700 0.002 0.000 2.660 85 S HA 0.047 4.518 4.470 0.003 0.000 0.227 85 S C 1.308 175.910 174.600 0.003 0.000 0.948 85 S CA -0.127 58.075 58.200 0.003 0.000 0.948 85 S CB 0.205 63.408 63.200 0.004 0.000 0.779 85 S HN 0.199 nan 8.310 nan 0.000 0.487 86 K N 2.311 122.711 120.400 0.001 0.000 2.059 86 K HA -0.245 4.077 4.320 0.003 0.000 0.212 86 K C 1.974 178.574 176.600 -0.000 0.000 1.050 86 K CA 1.857 58.144 56.287 0.000 0.000 0.927 86 K CB -0.111 32.389 32.500 -0.001 0.000 0.714 86 K HN 0.186 nan 8.250 nan 0.000 0.447 87 E N 0.421 120.621 120.200 0.000 0.000 2.152 87 E HA -0.160 4.191 4.350 0.003 0.000 0.192 87 E C 1.896 178.497 176.600 0.001 0.000 0.983 87 E CA 1.419 57.819 56.400 -0.000 0.000 0.818 87 E CB 0.024 29.724 29.700 -0.001 0.000 0.758 87 E HN 0.374 nan 8.360 nan 0.000 0.467 88 Q N -0.175 119.626 119.800 0.003 0.000 2.123 88 Q HA 0.050 4.392 4.340 0.003 0.000 0.199 88 Q C 2.145 178.149 176.000 0.006 0.000 0.966 88 Q CA 1.296 57.102 55.803 0.004 0.000 0.845 88 Q CB -0.129 28.612 28.738 0.006 0.000 0.907 88 Q HN 0.384 nan 8.270 nan 0.000 0.439 89 I N 0.278 120.851 120.570 0.005 0.000 2.252 89 I HA -0.255 3.917 4.170 0.003 0.000 0.245 89 I C 1.987 178.106 176.117 0.003 0.000 1.102 89 I CA 1.101 62.405 61.300 0.006 0.000 1.385 89 I CB -0.172 37.831 38.000 0.006 0.000 1.064 89 I HN 0.233 nan 8.210 nan 0.000 0.414 90 E N 0.627 120.827 120.200 0.000 0.000 2.023 90 E HA -0.247 4.104 4.350 0.003 0.000 0.196 90 E C 2.199 178.797 176.600 -0.003 0.000 1.003 90 E CA 1.251 57.649 56.400 -0.003 0.000 0.809 90 E CB -0.032 29.665 29.700 -0.005 0.000 0.755 90 E HN 0.322 nan 8.360 nan 0.000 0.449 91 E N 0.122 120.322 120.200 -0.001 0.000 2.048 91 E HA -0.270 4.081 4.350 0.003 0.000 0.202 91 E C 2.035 178.636 176.600 0.003 0.000 1.021 91 E CA 1.427 57.827 56.400 0.001 0.000 0.825 91 E CB -0.304 29.397 29.700 0.003 0.000 0.756 91 E HN 0.270 nan 8.360 nan 0.000 0.454 92 A N 0.300 123.123 122.820 0.006 0.000 2.070 92 A HA -0.091 4.231 4.320 0.003 0.000 0.220 92 A C 2.200 179.789 177.584 0.008 0.000 1.159 92 A CA 0.919 52.962 52.037 0.010 0.000 0.656 92 A CB -0.275 18.734 19.000 0.015 0.000 0.800 92 A HN 0.195 nan 8.150 nan 0.000 0.453 93 L N -1.440 119.785 121.223 0.003 0.000 2.590 93 L HA 0.130 4.472 4.340 0.003 0.000 0.227 93 L C 0.897 177.761 176.870 -0.009 0.000 1.099 93 L CA -0.260 54.579 54.840 -0.001 0.000 0.872 93 L CB -0.166 41.891 42.059 -0.003 0.000 1.088 93 L HN 0.236 nan 8.230 nan 0.000 0.479 94 K N 1.468 121.863 120.400 -0.009 0.000 2.502 94 K HA -0.122 4.200 4.320 0.003 0.000 0.268 94 K C 1.165 177.757 176.600 -0.015 0.000 1.025 94 K CA 1.114 57.393 56.287 -0.012 0.000 1.139 94 K CB -0.023 32.473 32.500 -0.008 0.000 0.810 94 K HN 0.345 nan 8.250 nan 0.000 0.483 95 G N 1.718 110.504 108.800 -0.022 0.000 2.162 95 G HA2 -0.299 3.663 3.960 0.003 0.000 0.260 95 G HA3 -0.299 3.663 3.960 0.003 0.000 0.260 95 G C 0.073 174.954 174.900 -0.031 0.000 0.976 95 G CA 0.160 45.245 45.100 -0.025 0.000 0.655 95 G HN 0.937 nan 8.290 nan 0.000 0.533 96 A N -0.010 122.789 122.820 -0.034 0.000 2.363 96 A HA 0.612 4.933 4.320 0.003 0.000 0.270 96 A C 1.084 178.621 177.584 -0.078 0.000 1.121 96 A CA 0.514 52.529 52.037 -0.037 0.000 0.800 96 A CB 0.458 19.443 19.000 -0.026 0.000 1.052 96 A HN 0.182 nan 8.150 nan 0.000 0.493 97 D N 1.053 121.394 120.400 -0.099 0.000 2.240 97 D HA 0.075 4.717 4.640 0.003 0.000 0.206 97 D C 0.299 176.464 176.300 -0.224 0.000 0.963 97 D CA 1.144 55.004 54.000 -0.234 0.000 0.863 97 D CB 0.226 40.811 40.800 -0.358 0.000 0.973 97 D HN 0.595 nan 8.370 nan 0.000 0.501 98 M N 0.934 120.490 119.600 -0.074 0.000 2.378 98 M HA 0.329 4.811 4.480 0.003 0.000 0.289 98 M C -2.181 174.100 176.300 -0.032 0.000 1.136 98 M CA -0.518 54.755 55.300 -0.045 0.000 0.917 98 M CB 3.061 35.737 32.600 0.127 0.000 1.669 98 M HN -0.401 nan 8.290 nan 0.000 0.461 99 V N 4.926 124.764 119.914 -0.127 0.000 2.482 99 V HA 0.485 4.607 4.120 0.003 0.000 0.295 99 V C -1.223 174.766 176.094 -0.176 0.000 1.026 99 V CA -0.486 61.777 62.300 -0.063 0.000 0.856 99 V CB 1.738 33.536 31.823 -0.041 0.000 1.001 99 V HN 0.711 nan 8.190 nan 0.000 0.424 100 F N 3.705 123.664 119.950 0.016 0.000 2.408 100 F HA 0.582 5.110 4.527 0.002 0.000 0.344 100 F C 0.245 176.060 175.800 0.026 0.000 1.112 100 F CA -0.697 57.317 58.000 0.024 0.000 1.096 100 F CB 1.729 40.747 39.000 0.029 0.000 1.129 100 F HN 0.178 nan 8.300 nan 0.000 0.486 101 V N 2.805 122.820 119.914 0.168 0.000 2.334 101 V HA 0.396 4.518 4.120 0.003 0.000 0.281 101 V C -0.321 175.842 176.094 0.114 0.000 1.016 101 V CA -0.720 61.647 62.300 0.112 0.000 0.832 101 V CB 1.268 33.124 31.823 0.056 0.000 0.999 101 V HN 0.839 nan 8.190 nan 0.000 0.439 102 T N 2.271 116.890 114.554 0.108 0.000 2.855 102 T HA 0.931 5.283 4.350 0.003 0.000 0.281 102 T C -0.206 174.527 174.700 0.055 0.000 1.007 102 T CA -0.586 61.565 62.100 0.085 0.000 1.009 102 T CB 2.216 71.133 68.868 0.082 0.000 0.983 102 T HN 1.103 nan 8.240 nan 0.000 0.455 103 A N 1.187 124.030 122.820 0.039 0.000 2.597 103 A HA 0.816 5.138 4.320 0.003 0.000 0.292 103 A C -0.170 177.420 177.584 0.010 0.000 1.057 103 A CA -0.716 51.333 52.037 0.021 0.000 0.674 103 A CB 0.895 19.904 19.000 0.016 0.000 1.278 103 A HN 1.236 nan 8.150 nan 0.000 0.416 104 G N 1.386 110.185 108.800 -0.002 0.000 2.339 104 G HA2 0.524 4.486 3.960 0.003 0.000 0.287 104 G HA3 0.524 4.486 3.960 0.003 0.000 0.287 104 G C 0.001 174.892 174.900 -0.015 0.000 1.163 104 G CA -0.360 44.733 45.100 -0.011 0.000 0.872 104 G HN 0.499 nan 8.290 nan 0.000 0.464 105 M N 1.562 121.151 119.600 -0.018 0.000 2.274 105 M HA 0.463 4.945 4.480 0.003 0.000 0.344 105 M C 1.252 177.541 176.300 -0.019 0.000 1.161 105 M CA 0.477 55.767 55.300 -0.017 0.000 1.126 105 M CB 1.056 33.645 32.600 -0.019 0.000 1.522 105 M HN 0.958 nan 8.290 nan 0.000 0.461 106 G N 1.515 110.307 108.800 -0.014 0.000 2.545 106 G HA2 -0.120 3.842 3.960 0.003 0.000 0.195 106 G HA3 -0.120 3.842 3.960 0.003 0.000 0.195 106 G C 0.396 175.292 174.900 -0.007 0.000 1.009 106 G CA -0.119 44.975 45.100 -0.010 0.000 0.703 106 G HN 0.988 nan 8.290 nan 0.000 0.479 107 G N -0.287 108.506 108.800 -0.012 0.000 2.783 107 G HA2 0.558 4.520 3.960 0.003 0.000 0.182 107 G HA3 0.558 4.520 3.960 0.003 0.000 0.182 107 G C 1.198 176.093 174.900 -0.008 0.000 1.516 107 G CA 0.846 45.938 45.100 -0.012 0.000 1.079 107 G HN 1.220 nan 8.290 nan 0.000 0.573 108 G N -1.928 106.867 108.800 -0.009 0.000 2.853 108 G HA2 0.144 4.106 3.960 0.003 0.000 0.202 108 G HA3 0.144 4.106 3.960 0.003 0.000 0.202 108 G C 1.632 176.529 174.900 -0.005 0.000 1.118 108 G CA 1.346 46.443 45.100 -0.006 0.000 0.831 108 G HN 0.509 nan 8.290 nan 0.000 0.613 109 T N 1.221 115.771 114.554 -0.007 0.000 2.770 109 T HA 0.034 4.386 4.350 0.003 0.000 0.263 109 T C 2.444 177.143 174.700 -0.002 0.000 1.039 109 T CA 1.486 63.584 62.100 -0.004 0.000 1.142 109 T CB -0.537 68.328 68.868 -0.005 0.000 0.868 109 T HN 0.292 nan 8.240 nan 0.000 0.435 110 G N 1.609 110.407 108.800 -0.005 0.000 2.453 110 G HA2 -0.231 3.731 3.960 0.003 0.000 0.215 110 G HA3 -0.231 3.731 3.960 0.003 0.000 0.215 110 G C 1.737 176.637 174.900 -0.000 0.000 1.201 110 G CA 1.556 46.656 45.100 -0.001 0.000 0.784 110 G HN 0.462 nan 8.290 nan 0.000 0.545 111 T N 0.785 115.337 114.554 -0.004 0.000 2.699 111 T HA -0.076 4.276 4.350 0.003 0.000 0.268 111 T C 2.355 177.054 174.700 -0.001 0.000 1.036 111 T CA 1.705 63.803 62.100 -0.003 0.000 1.147 111 T CB -0.427 68.438 68.868 -0.005 0.000 0.862 111 T HN 0.390 nan 8.240 nan 0.000 0.446 112 G N 0.246 109.046 108.800 -0.001 0.000 2.490 112 G HA2 0.289 4.251 3.960 0.003 0.000 0.211 112 G HA3 0.289 4.251 3.960 0.003 0.000 0.211 112 G C 1.671 176.571 174.900 0.001 0.000 1.159 112 G CA 0.590 45.690 45.100 -0.000 0.000 0.819 112 G HN 0.563 nan 8.290 nan 0.000 0.539 113 A N 0.750 123.571 122.820 0.002 0.000 2.044 113 A HA 0.605 4.927 4.320 0.003 0.000 0.213 113 A C 2.628 180.216 177.584 0.007 0.000 1.169 113 A CA 1.452 53.492 52.037 0.004 0.000 0.724 113 A CB -0.398 18.606 19.000 0.005 0.000 0.840 113 A HN 0.574 nan 8.150 nan 0.000 0.463 114 A N 0.937 123.762 122.820 0.008 0.000 1.908 114 A HA -0.032 4.290 4.320 0.003 0.000 0.218 114 A C 0.141 177.730 177.584 0.009 0.000 1.181 114 A CA 1.907 53.951 52.037 0.012 0.000 0.627 114 A CB -1.587 17.422 19.000 0.015 0.000 0.818 114 A HN 0.432 nan 8.150 nan 0.000 0.445 115 P HA -0.105 nan 4.420 nan 0.000 0.215 115 P C 1.619 178.919 177.300 0.000 0.000 1.153 115 P CA 1.314 64.415 63.100 0.002 0.000 0.853 115 P CB -0.138 31.562 31.700 0.000 0.000 0.788 116 V N -0.455 119.459 119.914 0.001 0.000 2.343 116 V HA -0.225 3.897 4.120 0.003 0.000 0.247 116 V C 2.330 178.424 176.094 -0.000 0.000 1.051 116 V CA 1.630 63.929 62.300 -0.000 0.000 1.036 116 V CB -1.065 30.759 31.823 0.001 0.000 0.654 116 V HN 0.063 nan 8.190 nan 0.000 0.451 117 I N 0.247 120.819 120.570 0.003 0.000 2.315 117 I HA -0.186 3.986 4.170 0.003 0.000 0.248 117 I C 2.632 178.750 176.117 0.001 0.000 1.117 117 I CA 1.260 62.563 61.300 0.005 0.000 1.404 117 I CB -0.536 37.472 38.000 0.013 0.000 1.071 117 I HN 0.278 nan 8.210 nan 0.000 0.419 118 A N 0.225 123.045 122.820 -0.000 0.000 1.877 118 A HA -0.288 4.034 4.320 0.003 0.000 0.216 118 A C 2.250 179.825 177.584 -0.015 0.000 1.186 118 A CA 1.866 53.899 52.037 -0.008 0.000 0.620 118 A CB -0.646 18.350 19.000 -0.006 0.000 0.822 118 A HN 0.365 nan 8.150 nan 0.000 0.443 119 Q N 0.046 119.839 119.800 -0.011 0.000 2.124 119 Q HA -0.084 4.258 4.340 0.003 0.000 0.202 119 Q C 1.742 177.733 176.000 -0.015 0.000 0.977 119 Q CA 1.783 57.578 55.803 -0.013 0.000 0.850 119 Q CB -0.490 28.243 28.738 -0.010 0.000 0.901 119 Q HN 0.721 nan 8.270 nan 0.000 0.429 120 I N -0.217 120.346 120.570 -0.012 0.000 2.226 120 I HA -0.270 3.902 4.170 0.003 0.000 0.245 120 I C 2.181 178.287 176.117 -0.018 0.000 1.100 120 I CA 0.919 62.212 61.300 -0.013 0.000 1.374 120 I CB -0.551 37.444 38.000 -0.008 0.000 1.057 120 I HN 0.253 nan 8.210 nan 0.000 0.413 121 A N 0.739 123.547 122.820 -0.020 0.000 1.883 121 A HA -0.279 4.043 4.320 0.003 0.000 0.217 121 A C 2.388 179.948 177.584 -0.040 0.000 1.186 121 A CA 2.018 54.038 52.037 -0.030 0.000 0.624 121 A CB -0.534 18.447 19.000 -0.032 0.000 0.822 121 A HN 0.321 nan 8.150 nan 0.000 0.444 122 K N -0.689 119.688 120.400 -0.038 0.000 2.025 122 K HA -0.159 4.163 4.320 0.003 0.000 0.207 122 K C 1.429 178.006 176.600 -0.038 0.000 1.049 122 K CA 1.466 57.728 56.287 -0.042 0.000 0.933 122 K CB -0.183 32.296 32.500 -0.035 0.000 0.714 122 K HN 0.382 nan 8.250 nan 0.000 0.438 123 D N 0.904 121.286 120.400 -0.029 0.000 2.182 123 D HA -0.174 4.468 4.640 0.003 0.000 0.201 123 D C 1.565 177.847 176.300 -0.030 0.000 0.986 123 D CA 0.990 54.974 54.000 -0.026 0.000 0.847 123 D CB -0.074 40.714 40.800 -0.020 0.000 0.942 123 D HN 0.255 nan 8.370 nan 0.000 0.467 124 L N -0.545 120.659 121.223 -0.033 0.000 2.610 124 L HA 0.108 4.450 4.340 0.003 0.000 0.232 124 L C 1.670 178.511 176.870 -0.048 0.000 1.149 124 L CA 0.480 55.298 54.840 -0.036 0.000 0.872 124 L CB -0.259 41.780 42.059 -0.034 0.000 0.992 124 L HN 0.151 nan 8.230 nan 0.000 0.447 125 G N -0.336 108.432 108.800 -0.054 0.000 2.176 125 G HA2 -0.292 3.670 3.960 0.003 0.000 0.253 125 G HA3 -0.292 3.670 3.960 0.003 0.000 0.253 125 G C 0.441 175.284 174.900 -0.095 0.000 0.979 125 G CA 0.017 45.075 45.100 -0.070 0.000 0.641 125 G HN 0.518 nan 8.290 nan 0.000 0.530 126 A N 0.030 122.795 122.820 -0.092 0.000 2.425 126 A HA 0.653 4.975 4.320 0.003 0.000 0.249 126 A C 0.549 178.060 177.584 -0.121 0.000 1.084 126 A CA 0.120 52.087 52.037 -0.116 0.000 0.781 126 A CB 0.614 19.558 19.000 -0.093 0.000 1.019 126 A HN 1.520 nan 8.150 nan 0.000 0.490 127 L N 2.692 123.824 121.223 -0.151 0.000 2.500 127 L HA 0.291 4.633 4.340 0.003 0.000 0.272 127 L C 0.111 176.885 176.870 -0.160 0.000 1.149 127 L CA 1.120 55.882 54.840 -0.130 0.000 0.897 127 L CB 0.085 42.082 42.059 -0.103 0.000 1.178 127 L HN 0.593 nan 8.230 nan 0.000 0.473 128 T N 5.260 119.730 114.554 -0.140 0.000 2.788 128 T HA 0.502 4.854 4.350 0.003 0.000 0.296 128 T C -0.422 174.181 174.700 -0.162 0.000 1.009 128 T CA -0.391 61.618 62.100 -0.151 0.000 0.949 128 T CB 0.888 69.703 68.868 -0.090 0.000 0.946 128 T HN 0.316 nan 8.240 nan 0.000 0.453 129 V N 3.010 122.765 119.914 -0.265 0.000 2.417 129 V HA 0.730 4.852 4.120 0.003 0.000 0.291 129 V C 0.739 176.792 176.094 -0.069 0.000 1.024 129 V CA -0.824 61.357 62.300 -0.198 0.000 0.861 129 V CB 1.806 33.426 31.823 -0.339 0.000 0.985 129 V HN 0.964 nan 8.190 nan 0.000 0.436 130 G N 3.121 111.925 108.800 0.006 0.000 2.367 130 G HA2 0.595 4.557 3.960 0.003 0.000 0.314 130 G HA3 0.595 4.557 3.960 0.003 0.000 0.314 130 G C -0.982 173.973 174.900 0.092 0.000 1.130 130 G CA -0.413 44.719 45.100 0.054 0.000 0.864 130 G HN 0.603 nan 8.290 nan 0.000 0.486 131 V N 2.718 122.700 119.914 0.114 0.000 2.398 131 V HA 0.535 4.657 4.120 0.003 0.000 0.282 131 V C 0.039 176.172 176.094 0.067 0.000 1.014 131 V CA -0.666 61.696 62.300 0.104 0.000 0.838 131 V CB 0.784 32.692 31.823 0.142 0.000 1.018 131 V HN 0.913 nan 8.190 nan 0.000 0.432 132 V N 1.602 121.540 119.914 0.040 0.000 3.102 132 V HA 0.970 5.092 4.120 0.003 0.000 0.312 132 V C -0.081 176.012 176.094 -0.002 0.000 1.135 132 V CA -0.539 61.773 62.300 0.019 0.000 1.022 132 V CB 2.368 34.199 31.823 0.013 0.000 1.056 132 V HN 0.804 nan 8.190 nan 0.000 0.436 133 T N 0.079 114.621 114.554 -0.019 0.000 2.855 133 T HA 0.644 4.996 4.350 0.003 0.000 0.281 133 T C -0.315 174.343 174.700 -0.070 0.000 1.007 133 T CA -0.673 61.394 62.100 -0.056 0.000 1.009 133 T CB 1.708 70.535 68.868 -0.068 0.000 0.983 133 T HN 1.045 nan 8.240 nan 0.000 0.455 134 R N 2.748 123.187 120.500 -0.100 0.000 2.357 134 R HA 0.413 4.755 4.340 0.003 0.000 0.296 134 R C -2.375 173.822 176.300 -0.171 0.000 1.052 134 R CA -2.189 53.847 56.100 -0.106 0.000 0.988 134 R CB 0.690 30.933 30.300 -0.095 0.000 1.025 134 R HN 0.490 nan 8.270 nan 0.000 0.469 135 P HA -0.020 nan 4.420 nan 0.000 0.272 135 P C -0.677 176.474 177.300 -0.247 0.000 1.223 135 P CA 0.047 63.051 63.100 -0.160 0.000 0.784 135 P CB 0.387 32.051 31.700 -0.059 0.000 0.923 136 F N 0.357 120.135 119.950 -0.287 0.000 2.607 136 F HA -0.031 4.497 4.527 0.003 0.000 0.374 136 F C 2.290 177.824 175.800 -0.443 0.000 1.104 136 F CA 0.859 58.560 58.000 -0.498 0.000 1.296 136 F CB -0.643 37.619 39.000 -1.230 0.000 1.085 136 F HN 0.290 nan 8.300 nan 0.000 0.584 137 T N 3.235 117.758 114.554 -0.053 0.000 2.760 137 T HA -0.279 4.073 4.350 0.003 0.000 0.269 137 T C 1.624 176.344 174.700 0.033 0.000 1.047 137 T CA 1.845 63.944 62.100 -0.001 0.000 1.139 137 T CB -0.564 68.339 68.868 0.060 0.000 0.855 137 T HN 0.591 nan 8.240 nan 0.000 0.471 138 F N 1.666 121.684 119.950 0.114 0.000 2.771 138 F HA 0.230 4.759 4.527 0.003 0.000 0.299 138 F C 1.546 177.394 175.800 0.079 0.000 1.177 138 F CA -0.073 57.961 58.000 0.057 0.000 1.450 138 F CB -0.833 38.158 39.000 -0.015 0.000 1.114 138 F HN 0.182 nan 8.300 nan 0.000 0.587 139 E N 0.805 120.987 120.200 -0.029 0.000 2.442 139 E HA 0.344 4.696 4.350 0.003 0.000 0.195 139 E C 1.187 177.841 176.600 0.090 0.000 1.030 139 E CA 0.341 56.795 56.400 0.091 0.000 0.869 139 E CB -0.069 29.642 29.700 0.017 0.000 0.857 139 E HN 0.550 nan 8.360 nan 0.000 0.505 140 G N 1.277 110.118 108.800 0.068 0.000 2.603 140 G HA2 -0.239 3.723 3.960 0.003 0.000 0.686 140 G HA3 -0.239 3.723 3.960 0.003 0.000 0.686 140 G C 0.003 174.922 174.900 0.032 0.000 1.286 140 G CA -0.222 44.912 45.100 0.058 0.000 0.871 140 G HN 0.083 nan 8.290 nan 0.000 0.568 141 R N 0.447 120.964 120.500 0.029 0.000 2.092 141 R HA 0.047 4.389 4.340 0.003 0.000 0.231 141 R C 2.508 178.816 176.300 0.013 0.000 1.119 141 R CA 2.414 58.525 56.100 0.017 0.000 0.970 141 R CB -0.412 29.899 30.300 0.017 0.000 0.864 141 R HN 0.604 nan 8.270 nan 0.000 0.440 142 K N -0.127 120.284 120.400 0.018 0.000 2.026 142 K HA -0.122 4.200 4.320 0.003 0.000 0.208 142 K C 1.964 178.570 176.600 0.011 0.000 1.048 142 K CA 1.197 57.492 56.287 0.014 0.000 0.929 142 K CB -0.028 32.483 32.500 0.018 0.000 0.713 142 K HN 0.063 nan 8.250 nan 0.000 0.439 143 R N 0.473 120.981 120.500 0.014 0.000 2.091 143 R HA -0.137 4.205 4.340 0.003 0.000 0.238 143 R C 2.317 178.614 176.300 -0.004 0.000 1.136 143 R CA 1.285 57.390 56.100 0.008 0.000 0.959 143 R CB -0.388 29.922 30.300 0.016 0.000 0.856 143 R HN 0.405 nan 8.270 nan 0.000 0.437 144 Q N 0.545 120.341 119.800 -0.007 0.000 2.124 144 Q HA -0.096 4.246 4.340 0.003 0.000 0.202 144 Q C 2.259 178.250 176.000 -0.014 0.000 0.977 144 Q CA 0.959 56.752 55.803 -0.017 0.000 0.850 144 Q CB -0.231 28.497 28.738 -0.016 0.000 0.901 144 Q HN 0.328 nan 8.270 nan 0.000 0.429 145 L N 0.577 121.796 121.223 -0.007 0.000 2.044 145 L HA -0.207 4.135 4.340 0.003 0.000 0.205 145 L C 2.437 179.304 176.870 -0.006 0.000 1.075 145 L CA 1.199 56.036 54.840 -0.005 0.000 0.747 145 L CB -0.082 41.977 42.059 -0.001 0.000 0.903 145 L HN 0.227 nan 8.230 nan 0.000 0.435 146 Q N -0.730 119.068 119.800 -0.004 0.000 2.124 146 Q HA -0.198 4.144 4.340 0.003 0.000 0.202 146 Q C 2.276 178.272 176.000 -0.008 0.000 0.977 146 Q CA 1.451 57.252 55.803 -0.004 0.000 0.850 146 Q CB -0.253 28.484 28.738 -0.002 0.000 0.901 146 Q HN 0.668 nan 8.270 nan 0.000 0.429 147 A N 1.334 124.147 122.820 -0.012 0.000 1.877 147 A HA -0.147 4.175 4.320 0.003 0.000 0.216 147 A C 2.356 179.930 177.584 -0.017 0.000 1.186 147 A CA 1.625 53.652 52.037 -0.017 0.000 0.620 147 A CB -0.890 18.094 19.000 -0.026 0.000 0.822 147 A HN 0.400 nan 8.150 nan 0.000 0.443 148 A N -0.484 122.325 122.820 -0.017 0.000 1.917 148 A HA 0.012 4.334 4.320 0.003 0.000 0.219 148 A C 2.414 179.991 177.584 -0.011 0.000 1.182 148 A CA 2.224 54.251 52.037 -0.016 0.000 0.633 148 A CB -1.445 17.546 19.000 -0.015 0.000 0.819 148 A HN 0.774 nan 8.150 nan 0.000 0.448 149 G N -0.888 107.907 108.800 -0.009 0.000 2.404 149 G HA2 0.058 4.020 3.960 0.003 0.000 0.215 149 G HA3 0.058 4.020 3.960 0.003 0.000 0.215 149 G C 1.539 176.436 174.900 -0.006 0.000 1.174 149 G CA 1.203 46.300 45.100 -0.006 0.000 0.780 149 G HN 0.740 nan 8.290 nan 0.000 0.537 150 G N 0.820 109.617 108.800 -0.006 0.000 2.422 150 G HA2 -0.123 3.839 3.960 0.003 0.000 0.218 150 G HA3 -0.123 3.839 3.960 0.003 0.000 0.218 150 G C 1.764 176.661 174.900 -0.005 0.000 1.146 150 G CA 0.678 45.775 45.100 -0.005 0.000 0.769 150 G HN 0.440 nan 8.290 nan 0.000 0.547 151 I N 1.560 122.125 120.570 -0.008 0.000 2.226 151 I HA -0.202 3.970 4.170 0.003 0.000 0.245 151 I C 3.195 179.310 176.117 -0.004 0.000 1.100 151 I CA 1.538 62.834 61.300 -0.007 0.000 1.374 151 I CB -0.160 37.832 38.000 -0.013 0.000 1.057 151 I HN 0.368 nan 8.210 nan 0.000 0.413 152 S N 1.243 116.940 115.700 -0.005 0.000 2.368 152 S HA -0.121 4.351 4.470 0.003 0.000 0.224 152 S C 2.290 176.889 174.600 -0.002 0.000 1.029 152 S CA 0.840 59.039 58.200 -0.003 0.000 0.988 152 S CB -0.488 62.710 63.200 -0.004 0.000 0.838 152 S HN 0.370 nan 8.310 nan 0.000 0.462 153 A N 2.457 125.276 122.820 -0.002 0.000 1.892 153 A HA -0.047 4.275 4.320 0.003 0.000 0.218 153 A C 2.416 179.999 177.584 -0.001 0.000 1.188 153 A CA 2.005 54.041 52.037 -0.002 0.000 0.631 153 A CB -0.831 18.168 19.000 -0.002 0.000 0.822 153 A HN 0.524 nan 8.150 nan 0.000 0.447 154 M N 0.468 120.068 119.600 -0.000 0.000 2.108 154 M HA -0.163 4.319 4.480 0.003 0.000 0.261 154 M C 2.112 178.413 176.300 0.001 0.000 1.066 154 M CA 2.246 57.547 55.300 0.001 0.000 1.107 154 M CB -0.909 31.694 32.600 0.004 0.000 1.356 154 M HN 0.708 nan 8.290 nan 0.000 0.406 155 K N -1.082 119.319 120.400 0.002 0.000 2.486 155 K HA -0.069 4.253 4.320 0.003 0.000 0.194 155 K C 1.209 177.810 176.600 0.001 0.000 1.033 155 K CA 0.840 57.129 56.287 0.004 0.000 1.004 155 K CB -0.176 32.329 32.500 0.008 0.000 0.798 155 K HN 0.126 nan 8.250 nan 0.000 0.495 156 E N 1.059 121.258 120.200 -0.001 0.000 2.347 156 E HA -0.000 4.351 4.350 0.003 0.000 0.196 156 E C 1.342 177.939 176.600 -0.006 0.000 1.008 156 E CA 1.008 57.407 56.400 -0.003 0.000 0.852 156 E CB 0.208 29.907 29.700 -0.003 0.000 0.783 156 E HN 0.511 nan 8.360 nan 0.000 0.505 157 A N -0.370 122.446 122.820 -0.006 0.000 2.431 157 A HA 0.299 4.621 4.320 0.003 0.000 0.239 157 A C 0.443 178.018 177.584 -0.015 0.000 1.230 157 A CA 0.063 52.094 52.037 -0.010 0.000 0.928 157 A CB 0.327 19.323 19.000 -0.007 0.000 1.006 157 A HN 0.080 nan 8.150 nan 0.000 0.520 158 V N -4.311 115.594 119.914 -0.015 0.000 3.126 158 V HA 0.506 4.628 4.120 0.003 0.000 0.314 158 V C 0.091 176.171 176.094 -0.024 0.000 1.138 158 V CA -0.608 61.678 62.300 -0.024 0.000 1.034 158 V CB 1.478 33.289 31.823 -0.019 0.000 1.075 158 V HN 0.116 nan 8.190 nan 0.000 0.442 159 D N 0.643 121.021 120.400 -0.037 0.000 2.137 159 D HA 0.095 4.737 4.640 0.003 0.000 0.202 159 D C 0.447 176.737 176.300 -0.017 0.000 0.970 159 D CA 1.652 55.634 54.000 -0.030 0.000 0.837 159 D CB 0.412 41.186 40.800 -0.043 0.000 0.981 159 D HN 0.749 nan 8.370 nan 0.000 0.475 160 T N 0.476 115.020 114.554 -0.018 0.000 2.952 160 T HA 0.423 4.775 4.350 0.003 0.000 0.305 160 T C -1.161 173.547 174.700 0.013 0.000 1.064 160 T CA -0.607 61.496 62.100 0.006 0.000 1.008 160 T CB 2.539 71.415 68.868 0.014 0.000 1.078 160 T HN -0.151 nan 8.240 nan 0.000 0.459 161 L N 3.857 125.097 121.223 0.029 0.000 2.316 161 L HA 0.624 4.966 4.340 0.003 0.000 0.280 161 L C -1.007 175.892 176.870 0.048 0.000 1.006 161 L CA -0.542 54.319 54.840 0.034 0.000 0.836 161 L CB 0.508 42.581 42.059 0.024 0.000 1.221 161 L HN 0.644 nan 8.230 nan 0.000 0.418 162 I N 5.788 126.394 120.570 0.059 0.000 2.396 162 I HA 0.253 4.425 4.170 0.003 0.000 0.289 162 I C -0.458 175.683 176.117 0.039 0.000 1.056 162 I CA -0.450 60.888 61.300 0.062 0.000 1.365 162 I CB 1.046 39.094 38.000 0.080 0.000 1.407 162 I HN 0.243 nan 8.210 nan 0.000 0.509 163 V N 8.168 128.095 119.914 0.022 0.000 2.357 163 V HA 0.380 4.502 4.120 0.003 0.000 0.284 163 V C 0.098 176.181 176.094 -0.019 0.000 1.018 163 V CA -0.466 61.832 62.300 -0.004 0.000 0.841 163 V CB 1.486 33.299 31.823 -0.017 0.000 0.991 163 V HN 0.475 nan 8.190 nan 0.000 0.437 164 I N 8.157 128.709 120.570 -0.029 0.000 2.304 164 I HA 0.339 4.511 4.170 0.003 0.000 0.291 164 I C -2.152 173.909 176.117 -0.093 0.000 1.018 164 I CA -1.857 59.414 61.300 -0.048 0.000 1.260 164 I CB 2.012 39.989 38.000 -0.038 0.000 1.390 164 I HN 0.433 nan 8.210 nan 0.000 0.475 165 P HA 0.191 nan 4.420 nan 0.000 0.280 165 P C -0.176 177.000 177.300 -0.207 0.000 1.386 165 P CA -0.295 62.722 63.100 -0.137 0.000 0.899 165 P CB 0.680 32.321 31.700 -0.098 0.000 1.098 166 N N 2.512 120.990 118.700 -0.371 0.000 2.192 166 N HA -0.177 4.564 4.740 0.003 0.000 0.188 166 N C 1.052 176.250 175.510 -0.520 0.000 1.013 166 N CA 1.335 53.956 53.050 -0.715 0.000 0.863 166 N CB -0.437 37.138 38.487 -1.520 0.000 0.990 166 N HN 0.398 nan 8.380 nan 0.000 0.430 167 D N 0.501 120.752 120.400 -0.249 0.000 2.116 167 D HA -0.141 4.501 4.640 0.003 0.000 0.193 167 D C 1.808 178.147 176.300 0.066 0.000 0.998 167 D CA 0.879 54.901 54.000 0.036 0.000 0.836 167 D CB -0.067 40.749 40.800 0.027 0.000 0.951 167 D HN 0.192 nan 8.370 nan 0.000 0.449 168 R N 0.433 120.930 120.500 -0.005 0.000 2.193 168 R HA -0.003 4.339 4.340 0.003 0.000 0.229 168 R C 2.427 178.750 176.300 0.039 0.000 1.110 168 R CA 0.093 56.200 56.100 0.013 0.000 0.988 168 R CB -0.697 29.595 30.300 -0.014 0.000 0.871 168 R HN 0.396 nan 8.270 nan 0.000 0.458 169 I N 0.910 121.512 120.570 0.053 0.000 2.335 169 I HA -0.282 3.890 4.170 0.003 0.000 0.251 169 I C 2.042 178.236 176.117 0.129 0.000 1.129 169 I CA 1.200 62.559 61.300 0.098 0.000 1.402 169 I CB -0.334 37.752 38.000 0.144 0.000 1.069 169 I HN 0.075 nan 8.210 nan 0.000 0.424 170 L N 0.297 121.624 121.223 0.173 0.000 2.191 170 L HA -0.172 4.170 4.340 0.003 0.000 0.212 170 L C 1.983 178.892 176.870 0.065 0.000 1.103 170 L CA 1.228 56.140 54.840 0.119 0.000 0.769 170 L CB -0.591 41.551 42.059 0.138 0.000 0.908 170 L HN 0.283 nan 8.230 nan 0.000 0.438 171 E N -0.092 120.143 120.200 0.058 0.000 2.511 171 E HA -0.024 4.328 4.350 0.003 0.000 0.196 171 E C 1.686 178.303 176.600 0.029 0.000 1.066 171 E CA 0.504 56.926 56.400 0.036 0.000 0.871 171 E CB 0.249 29.966 29.700 0.029 0.000 0.863 171 E HN 0.597 nan 8.360 nan 0.000 0.520 172 I N -0.111 120.480 120.570 0.036 0.000 4.124 172 I HA 0.007 4.179 4.170 0.003 0.000 0.311 172 I C 0.811 176.944 176.117 0.027 0.000 1.259 172 I CA -0.055 61.263 61.300 0.029 0.000 1.315 172 I CB 0.892 38.911 38.000 0.032 0.000 1.223 172 I HN -0.071 nan 8.210 nan 0.000 0.441 173 V N -1.369 118.564 119.914 0.033 0.000 2.997 173 V HA 0.411 4.533 4.120 0.003 0.000 0.311 173 V C -0.138 175.962 176.094 0.010 0.000 1.066 173 V CA -0.861 61.453 62.300 0.022 0.000 1.039 173 V CB 0.994 32.832 31.823 0.026 0.000 1.081 173 V HN -0.033 nan 8.190 nan 0.000 0.467 174 D N 1.565 121.966 120.400 0.001 0.000 2.390 174 D HA 0.096 4.738 4.640 0.003 0.000 0.236 174 D C 1.000 177.291 176.300 -0.015 0.000 1.189 174 D CA 0.079 54.075 54.000 -0.006 0.000 0.887 174 D CB 0.957 41.752 40.800 -0.009 0.000 1.198 174 D HN 0.683 nan 8.370 nan 0.000 0.444 175 K N 0.470 120.861 120.400 -0.016 0.000 2.044 175 K HA -0.157 4.165 4.320 0.003 0.000 0.210 175 K C 0.568 177.144 176.600 -0.040 0.000 1.049 175 K CA 1.025 57.298 56.287 -0.023 0.000 0.927 175 K CB -0.231 32.257 32.500 -0.019 0.000 0.713 175 K HN 0.341 nan 8.250 nan 0.000 0.443 176 N N 0.993 119.669 118.700 -0.040 0.000 2.482 176 N HA 0.105 4.847 4.740 0.003 0.000 0.242 176 N C -1.423 174.052 175.510 -0.058 0.000 1.100 176 N CA -0.063 52.955 53.050 -0.053 0.000 0.946 176 N CB 0.735 39.196 38.487 -0.043 0.000 1.227 176 N HN 0.004 nan 8.380 nan 0.000 0.508 177 T N 2.818 117.321 114.554 -0.085 0.000 3.050 177 T HA 0.287 4.639 4.350 0.003 0.000 0.310 177 T C -2.183 172.430 174.700 -0.145 0.000 0.978 177 T CA -1.023 61.021 62.100 -0.093 0.000 1.013 177 T CB 1.674 70.493 68.868 -0.081 0.000 1.000 177 T HN 0.299 nan 8.240 nan 0.000 0.447 178 P HA 0.252 nan 4.420 nan 0.000 0.274 178 P C 1.130 178.309 177.300 -0.202 0.000 1.264 178 P CA -0.582 62.425 63.100 -0.156 0.000 0.795 178 P CB 0.810 32.454 31.700 -0.093 0.000 1.064 179 M N -0.596 118.873 119.600 -0.219 0.000 2.059 179 M HA -0.168 4.314 4.480 0.003 0.000 0.259 179 M C 1.827 178.096 176.300 -0.052 0.000 1.072 179 M CA 1.783 56.940 55.300 -0.238 0.000 1.117 179 M CB -0.618 31.921 32.600 -0.101 0.000 1.320 179 M HN 0.114 nan 8.290 nan 0.000 0.408 180 L N 0.366 121.633 121.223 0.073 0.000 2.064 180 L HA -0.264 4.078 4.340 0.003 0.000 0.216 180 L C 2.322 179.267 176.870 0.124 0.000 1.077 180 L CA 1.939 56.871 54.840 0.154 0.000 0.766 180 L CB -1.431 40.681 42.059 0.088 0.000 0.890 180 L HN 0.351 nan 8.230 nan 0.000 0.435 181 E N -0.856 119.364 120.200 0.034 0.000 2.076 181 E HA -0.025 4.327 4.350 0.003 0.000 0.190 181 E C 2.238 178.852 176.600 0.024 0.000 0.979 181 E CA 1.074 57.490 56.400 0.027 0.000 0.807 181 E CB -0.189 29.507 29.700 -0.006 0.000 0.761 181 E HN 0.341 nan 8.360 nan 0.000 0.454 182 A N -0.016 122.765 122.820 -0.066 0.000 1.917 182 A HA -0.195 4.127 4.320 0.003 0.000 0.219 182 A C 1.978 179.597 177.584 0.057 0.000 1.182 182 A CA 1.638 53.616 52.037 -0.098 0.000 0.633 182 A CB -0.969 17.782 19.000 -0.415 0.000 0.819 182 A HN 0.341 nan 8.150 nan 0.000 0.448 183 F N -0.484 119.571 119.950 0.175 0.000 2.407 183 F HA 0.022 4.551 4.527 0.004 0.000 0.299 183 F C 2.478 178.353 175.800 0.126 0.000 1.097 183 F CA 0.953 59.075 58.000 0.203 0.000 1.422 183 F CB -0.293 38.807 39.000 0.166 0.000 1.067 183 F HN 0.136 nan 8.300 nan 0.000 0.539 184 R N -0.075 120.575 120.500 0.250 0.000 2.115 184 R HA -0.103 4.239 4.340 0.003 0.000 0.226 184 R C 1.824 178.199 176.300 0.125 0.000 1.100 184 R CA 1.076 57.268 56.100 0.154 0.000 0.980 184 R CB -0.212 30.150 30.300 0.102 0.000 0.875 184 R HN 0.207 nan 8.270 nan 0.000 0.445 185 E N 0.276 120.552 120.200 0.127 0.000 2.208 185 E HA -0.055 4.297 4.350 0.003 0.000 0.193 185 E C 1.729 178.400 176.600 0.118 0.000 0.988 185 E CA 0.956 57.419 56.400 0.104 0.000 0.828 185 E CB 0.068 29.821 29.700 0.089 0.000 0.763 185 E HN 0.312 nan 8.360 nan 0.000 0.478 186 A N 1.190 124.115 122.820 0.175 0.000 1.930 186 A HA -0.196 4.126 4.320 0.003 0.000 0.217 186 A C 1.541 179.194 177.584 0.115 0.000 1.175 186 A CA 1.588 53.717 52.037 0.153 0.000 0.627 186 A CB -0.362 18.788 19.000 0.248 0.000 0.815 186 A HN 0.116 nan 8.150 nan 0.000 0.443 187 D N -0.170 120.305 120.400 0.124 0.000 2.149 187 D HA -0.174 4.468 4.640 0.003 0.000 0.198 187 D C 1.669 178.000 176.300 0.052 0.000 0.990 187 D CA 1.666 55.712 54.000 0.077 0.000 0.839 187 D CB -0.367 40.473 40.800 0.067 0.000 0.948 187 D HN 0.540 nan 8.370 nan 0.000 0.460 188 N N -0.154 118.579 118.700 0.055 0.000 2.333 188 N HA -0.083 4.659 4.740 0.003 0.000 0.178 188 N C 1.639 177.169 175.510 0.033 0.000 1.018 188 N CA 0.349 53.422 53.050 0.038 0.000 0.882 188 N CB 0.226 38.736 38.487 0.039 0.000 0.984 188 N HN -0.082 nan 8.380 nan 0.000 0.434 189 V N 0.741 120.678 119.914 0.038 0.000 2.379 189 V HA -0.123 3.999 4.120 0.003 0.000 0.245 189 V C 2.268 178.377 176.094 0.026 0.000 1.044 189 V CA 1.066 63.383 62.300 0.029 0.000 1.036 189 V CB -0.534 31.304 31.823 0.025 0.000 0.664 189 V HN 0.307 nan 8.190 nan 0.000 0.453 190 L N 0.053 121.294 121.223 0.031 0.000 2.012 190 L HA -0.225 4.117 4.340 0.003 0.000 0.210 190 L C 2.809 179.691 176.870 0.020 0.000 1.073 190 L CA 2.127 56.986 54.840 0.031 0.000 0.748 190 L CB -0.676 41.405 42.059 0.037 0.000 0.891 190 L HN 0.312 nan 8.230 nan 0.000 0.431 191 R N 0.305 120.814 120.500 0.016 0.000 2.091 191 R HA -0.230 4.112 4.340 0.003 0.000 0.238 191 R C 2.171 178.465 176.300 -0.010 0.000 1.136 191 R CA 1.876 57.978 56.100 0.003 0.000 0.959 191 R CB -0.228 30.076 30.300 0.007 0.000 0.856 191 R HN 0.446 nan 8.270 nan 0.000 0.437 192 Q N -0.641 119.161 119.800 0.003 0.000 2.124 192 Q HA -0.069 4.273 4.340 0.003 0.000 0.202 192 Q C 2.072 178.073 176.000 0.002 0.000 0.977 192 Q CA 1.573 57.378 55.803 0.002 0.000 0.850 192 Q CB -0.206 28.539 28.738 0.012 0.000 0.901 192 Q HN 0.591 nan 8.270 nan 0.000 0.429 193 G N -0.132 108.675 108.800 0.013 0.000 2.421 193 G HA2 -0.227 3.735 3.960 0.003 0.000 0.216 193 G HA3 -0.227 3.735 3.960 0.003 0.000 0.216 193 G C 1.457 176.369 174.900 0.019 0.000 1.171 193 G CA 0.970 46.091 45.100 0.035 0.000 0.775 193 G HN 0.218 nan 8.290 nan 0.000 0.543 194 V N 0.556 120.435 119.914 -0.059 0.000 2.237 194 V HA -0.243 3.879 4.120 0.003 0.000 0.245 194 V C 2.762 178.655 176.094 -0.336 0.000 1.046 194 V CA 2.381 64.497 62.300 -0.307 0.000 1.007 194 V CB -0.709 30.899 31.823 -0.357 0.000 0.638 194 V HN 0.501 nan 8.190 nan 0.000 0.445 195 Q N 0.191 119.883 119.800 -0.180 0.000 2.096 195 Q HA -0.173 4.169 4.340 0.003 0.000 0.204 195 Q C 2.240 178.200 176.000 -0.065 0.000 0.982 195 Q CA 2.043 57.774 55.803 -0.120 0.000 0.850 195 Q CB -0.621 28.084 28.738 -0.055 0.000 0.901 195 Q HN 0.656 nan 8.270 nan 0.000 0.422 196 G N 0.774 109.557 108.800 -0.028 0.000 2.507 196 G HA2 -0.258 3.704 3.960 0.003 0.000 0.221 196 G HA3 -0.258 3.704 3.960 0.003 0.000 0.221 196 G C 1.305 176.221 174.900 0.027 0.000 1.119 196 G CA 1.224 46.328 45.100 0.008 0.000 0.751 196 G HN 0.403 nan 8.290 nan 0.000 0.574 197 I N 0.942 121.539 120.570 0.044 0.000 2.364 197 I HA -0.080 4.092 4.170 0.003 0.000 0.241 197 I C 3.143 179.312 176.117 0.088 0.000 1.082 197 I CA 1.181 62.553 61.300 0.120 0.000 1.401 197 I CB -0.307 37.875 38.000 0.303 0.000 1.126 197 I HN 0.294 nan 8.210 nan 0.000 0.429 198 S N 0.306 116.008 115.700 0.005 0.000 2.400 198 S HA -0.223 4.248 4.470 0.003 0.000 0.232 198 S C 1.642 176.227 174.600 -0.026 0.000 1.025 198 S CA 1.511 59.704 58.200 -0.012 0.000 0.993 198 S CB -0.519 62.547 63.200 -0.223 0.000 0.808 198 S HN 0.323 nan 8.310 nan 0.000 0.478 199 D N 1.809 122.187 120.400 -0.037 0.000 2.144 199 D HA 0.018 4.660 4.640 0.003 0.000 0.199 199 D C 1.836 178.120 176.300 -0.025 0.000 0.984 199 D CA 0.925 54.909 54.000 -0.027 0.000 0.834 199 D CB -0.353 40.436 40.800 -0.018 0.000 0.955 199 D HN 0.438 nan 8.370 nan 0.000 0.465 200 L N -0.295 120.915 121.223 -0.022 0.000 2.217 200 L HA -0.019 4.322 4.340 0.003 0.000 0.211 200 L C 2.059 178.878 176.870 -0.084 0.000 1.107 200 L CA 0.584 55.402 54.840 -0.037 0.000 0.783 200 L CB -0.017 42.032 42.059 -0.017 0.000 0.919 200 L HN 0.026 nan 8.230 nan 0.000 0.442 201 I N -1.090 119.420 120.570 -0.100 0.000 3.526 201 I HA 0.025 4.197 4.170 0.003 0.000 0.294 201 I C 2.595 178.624 176.117 -0.147 0.000 1.229 201 I CA 0.480 61.655 61.300 -0.208 0.000 1.408 201 I CB -0.016 37.830 38.000 -0.256 0.000 1.127 201 I HN 0.047 nan 8.210 nan 0.000 0.439 202 A N 0.454 123.236 122.820 -0.063 0.000 1.865 202 A HA -0.082 4.240 4.320 0.003 0.000 0.217 202 A C 1.212 178.776 177.584 -0.033 0.000 1.191 202 A CA 1.778 53.798 52.037 -0.029 0.000 0.623 202 A CB -0.874 18.114 19.000 -0.020 0.000 0.826 202 A HN 0.367 nan 8.150 nan 0.000 0.444 203 T N -1.214 113.317 114.554 -0.038 0.000 2.823 203 T HA 0.488 4.839 4.350 0.003 0.000 0.279 203 T C -1.996 172.674 174.700 -0.049 0.000 0.998 203 T CA -1.320 60.759 62.100 -0.034 0.000 0.994 203 T CB 1.659 70.514 68.868 -0.022 0.000 0.960 203 T HN -0.016 nan 8.240 nan 0.000 0.448 204 P HA -0.011 nan 4.420 nan 0.000 0.216 204 P C 0.809 178.076 177.300 -0.056 0.000 1.167 204 P CA 2.027 65.093 63.100 -0.057 0.000 0.914 204 P CB -0.356 31.319 31.700 -0.041 0.000 0.793 205 G N -3.230 105.546 108.800 -0.041 0.000 2.629 205 G HA2 -0.146 3.815 3.960 0.003 0.000 0.686 205 G HA3 -0.146 3.815 3.960 0.003 0.000 0.686 205 G C 0.233 175.111 174.900 -0.037 0.000 1.232 205 G CA -0.462 44.616 45.100 -0.037 0.000 0.803 205 G HN 0.156 nan 8.290 nan 0.000 0.638 206 L N 0.674 121.879 121.223 -0.031 0.000 2.017 206 L HA 0.133 4.474 4.340 0.003 0.000 0.208 206 L C 1.877 178.717 176.870 -0.049 0.000 1.073 206 L CA 1.219 56.040 54.840 -0.031 0.000 0.745 206 L CB -0.344 41.703 42.059 -0.020 0.000 0.894 206 L HN 0.569 nan 8.230 nan 0.000 0.432 207 I N 0.887 121.418 120.570 -0.064 0.000 2.421 207 I HA -0.025 4.147 4.170 0.003 0.000 0.291 207 I C 0.380 176.438 176.117 -0.098 0.000 1.089 207 I CA 0.208 61.444 61.300 -0.106 0.000 1.354 207 I CB -0.191 37.712 38.000 -0.160 0.000 1.413 207 I HN 0.216 nan 8.210 nan 0.000 0.513 208 N N 6.541 125.186 118.700 -0.092 0.000 2.518 208 N HA 0.433 5.174 4.740 0.003 0.000 0.266 208 N C -0.906 174.547 175.510 -0.094 0.000 1.196 208 N CA -0.273 52.729 53.050 -0.080 0.000 0.947 208 N CB 0.813 39.262 38.487 -0.064 0.000 1.098 208 N HN 0.452 nan 8.380 nan 0.000 0.450 209 L N 3.179 124.347 121.223 -0.091 0.000 2.666 209 L HA 0.210 4.552 4.340 0.003 0.000 0.258 209 L C -1.414 175.381 176.870 -0.126 0.000 0.991 209 L CA -0.699 54.081 54.840 -0.100 0.000 0.916 209 L CB 0.655 42.655 42.059 -0.098 0.000 1.199 209 L HN 0.662 nan 8.230 nan 0.000 0.439 210 D N 1.771 122.110 120.400 -0.101 0.000 2.466 210 D HA 0.184 4.826 4.640 0.003 0.000 0.262 210 D C 0.991 177.218 176.300 -0.121 0.000 1.177 210 D CA -0.317 53.617 54.000 -0.110 0.000 1.035 210 D CB 0.514 41.305 40.800 -0.015 0.000 1.105 210 D HN 0.298 nan 8.370 nan 0.000 0.551 211 F N -0.059 119.887 119.950 -0.006 0.000 2.171 211 F HA -0.093 4.436 4.527 0.003 0.000 0.300 211 F C 2.684 178.477 175.800 -0.011 0.000 1.090 211 F CA 1.706 59.702 58.000 -0.007 0.000 1.293 211 F CB -0.343 38.651 39.000 -0.011 0.000 1.013 211 F HN 0.482 nan 8.300 nan 0.000 0.486 212 A N -0.039 122.885 122.820 0.174 0.000 1.908 212 A HA -0.233 4.089 4.320 0.003 0.000 0.218 212 A C 1.982 179.597 177.584 0.052 0.000 1.181 212 A CA 2.138 54.228 52.037 0.089 0.000 0.627 212 A CB -0.833 18.201 19.000 0.057 0.000 0.818 212 A HN 0.290 nan 8.150 nan 0.000 0.445 213 D N -0.280 120.137 120.400 0.027 0.000 2.104 213 D HA -0.123 4.519 4.640 0.003 0.000 0.194 213 D C 2.102 178.413 176.300 0.018 0.000 0.994 213 D CA 1.673 55.676 54.000 0.005 0.000 0.830 213 D CB -0.439 40.346 40.800 -0.025 0.000 0.959 213 D HN 0.244 nan 8.370 nan 0.000 0.452 214 V N 1.204 121.134 119.914 0.026 0.000 2.358 214 V HA -0.195 3.927 4.120 0.003 0.000 0.246 214 V C 2.338 178.466 176.094 0.057 0.000 1.047 214 V CA 1.379 63.704 62.300 0.042 0.000 1.035 214 V CB -0.345 31.506 31.823 0.045 0.000 0.658 214 V HN 0.168 nan 8.190 nan 0.000 0.452 215 K N -0.336 120.111 120.400 0.079 0.000 2.160 215 K HA -0.201 4.121 4.320 0.003 0.000 0.206 215 K C 2.244 178.861 176.600 0.027 0.000 1.047 215 K CA 1.799 58.117 56.287 0.052 0.000 0.930 215 K CB -0.494 32.037 32.500 0.052 0.000 0.720 215 K HN 0.429 nan 8.250 nan 0.000 0.450 216 T N 1.867 116.436 114.554 0.025 0.000 2.624 216 T HA -0.172 4.180 4.350 0.003 0.000 0.268 216 T C 1.790 176.494 174.700 0.006 0.000 1.041 216 T CA 2.012 64.119 62.100 0.013 0.000 1.159 216 T CB -0.208 68.667 68.868 0.012 0.000 0.863 216 T HN 0.384 nan 8.240 nan 0.000 0.434 217 I N -1.865 118.711 120.570 0.010 0.000 3.578 217 I HA 0.352 4.524 4.170 0.003 0.000 0.295 217 I C 0.949 177.068 176.117 0.004 0.000 1.280 217 I CA 0.452 61.753 61.300 0.001 0.000 1.347 217 I CB -0.350 37.653 38.000 0.005 0.000 1.051 217 I HN 0.006 nan 8.210 nan 0.000 0.460 218 M N 1.700 121.307 119.600 0.010 0.000 3.422 218 M HA 0.338 4.819 4.480 0.003 0.000 0.248 218 M C -0.373 175.928 176.300 0.001 0.000 1.433 218 M CA 0.222 55.526 55.300 0.008 0.000 1.592 218 M CB -0.523 32.081 32.600 0.008 0.000 1.078 218 M HN 0.135 nan 8.290 nan 0.000 0.578 219 S N 1.727 117.428 115.700 0.001 0.000 2.312 219 S HA 0.364 4.835 4.470 0.003 0.000 0.173 219 S C -0.638 173.967 174.600 0.008 0.000 1.488 219 S CA -0.772 57.429 58.200 0.000 0.000 1.239 219 S CB 0.377 63.574 63.200 -0.004 0.000 1.215 219 S HN 0.598 nan 8.310 nan 0.000 0.438 220 N N 2.093 120.802 118.700 0.014 0.000 2.511 220 N HA 0.289 5.031 4.740 0.003 0.000 0.249 220 N C -1.045 174.480 175.510 0.025 0.000 0.971 220 N CA -0.602 52.466 53.050 0.029 0.000 0.938 220 N CB 0.552 39.067 38.487 0.045 0.000 1.131 220 N HN 0.130 nan 8.380 nan 0.000 0.505 221 K N 1.499 121.916 120.400 0.028 0.000 2.234 221 K HA 0.499 4.821 4.320 0.003 0.000 0.282 221 K C 0.108 176.741 176.600 0.056 0.000 1.039 221 K CA 0.066 56.372 56.287 0.033 0.000 0.928 221 K CB 1.414 33.930 32.500 0.026 0.000 1.039 221 K HN 0.663 nan 8.250 nan 0.000 0.470 222 G N 1.552 110.384 108.800 0.053 0.000 2.719 222 G HA2 -0.183 3.779 3.960 0.003 0.000 0.686 222 G HA3 -0.183 3.779 3.960 0.003 0.000 0.686 222 G C -0.688 174.259 174.900 0.077 0.000 1.201 222 G CA -0.936 44.207 45.100 0.072 0.000 0.768 222 G HN 0.448 nan 8.290 nan 0.000 0.629 223 S N 0.891 116.620 115.700 0.049 0.000 2.525 223 S HA 0.535 5.007 4.470 0.003 0.000 0.285 223 S C 1.083 175.748 174.600 0.108 0.000 1.283 223 S CA 0.381 58.608 58.200 0.044 0.000 1.072 223 S CB 1.169 64.365 63.200 -0.006 0.000 0.867 223 S HN 1.912 nan 8.310 nan 0.000 0.492 224 A N 4.223 127.117 122.820 0.122 0.000 2.407 224 A HA 0.599 4.921 4.320 0.003 0.000 0.248 224 A C -0.019 177.652 177.584 0.146 0.000 1.082 224 A CA -0.407 51.739 52.037 0.181 0.000 0.785 224 A CB 0.073 19.148 19.000 0.124 0.000 1.020 224 A HN 0.817 nan 8.150 nan 0.000 0.489 225 L N 1.287 122.636 121.223 0.211 0.000 2.323 225 L HA 0.753 5.095 4.340 0.003 0.000 0.265 225 L C -0.115 176.825 176.870 0.117 0.000 1.012 225 L CA -0.691 54.221 54.840 0.119 0.000 0.820 225 L CB 1.949 44.049 42.059 0.068 0.000 1.334 225 L HN 0.950 nan 8.230 nan 0.000 0.427 226 M N 0.098 119.740 119.600 0.070 0.000 2.464 226 M HA 0.862 5.343 4.480 0.003 0.000 0.308 226 M C -0.736 175.589 176.300 0.043 0.000 1.127 226 M CA -0.359 54.976 55.300 0.060 0.000 0.913 226 M CB 2.293 34.923 32.600 0.051 0.000 1.689 226 M HN 0.487 nan 8.290 nan 0.000 0.445 227 G N 3.108 111.932 108.800 0.040 0.000 2.448 227 G HA2 0.814 4.776 3.960 0.003 0.000 0.324 227 G HA3 0.814 4.776 3.960 0.003 0.000 0.324 227 G C -1.532 173.379 174.900 0.020 0.000 1.203 227 G CA -0.877 44.239 45.100 0.027 0.000 0.954 227 G HN 0.792 nan 8.290 nan 0.000 0.480 228 I N 0.319 120.898 120.570 0.015 0.000 2.647 228 I HA 0.657 4.829 4.170 0.003 0.000 0.295 228 I C 0.201 176.324 176.117 0.010 0.000 1.078 228 I CA -0.767 60.541 61.300 0.013 0.000 1.048 228 I CB 2.906 40.916 38.000 0.015 0.000 1.239 228 I HN 0.666 nan 8.210 nan 0.000 0.421 229 G N 6.385 115.189 108.800 0.007 0.000 2.732 229 G HA2 0.767 4.729 3.960 0.003 0.000 0.295 229 G HA3 0.767 4.729 3.960 0.003 0.000 0.295 229 G C -1.182 173.722 174.900 0.007 0.000 1.456 229 G CA -0.339 44.765 45.100 0.006 0.000 1.050 229 G HN 0.414 nan 8.290 nan 0.000 0.525 230 I N 1.031 121.606 120.570 0.008 0.000 2.569 230 I HA 0.804 4.976 4.170 0.003 0.000 0.296 230 I C 0.140 176.262 176.117 0.009 0.000 1.028 230 I CA -0.989 60.317 61.300 0.009 0.000 1.082 230 I CB 2.243 40.249 38.000 0.011 0.000 1.264 230 I HN 0.678 nan 8.210 nan 0.000 0.429 231 A N 3.154 125.980 122.820 0.010 0.000 2.612 231 A HA 0.857 5.179 4.320 0.003 0.000 0.293 231 A C -0.613 176.977 177.584 0.011 0.000 1.075 231 A CA -0.505 51.538 52.037 0.010 0.000 0.680 231 A CB 1.939 20.945 19.000 0.010 0.000 1.279 231 A HN 0.735 nan 8.150 nan 0.000 0.411 232 T N -1.535 113.025 114.554 0.011 0.000 2.831 232 T HA 0.965 5.317 4.350 0.003 0.000 0.287 232 T C 0.591 175.298 174.700 0.012 0.000 1.070 232 T CA -0.018 62.089 62.100 0.011 0.000 1.010 232 T CB 1.033 69.907 68.868 0.010 0.000 1.264 232 T HN 2.772 nan 8.240 nan 0.000 0.532 233 G N -0.058 108.749 108.800 0.011 0.000 2.698 233 G HA2 -0.157 3.805 3.960 0.003 0.000 0.225 233 G HA3 -0.157 3.805 3.960 0.003 0.000 0.225 233 G C 0.224 175.132 174.900 0.014 0.000 1.345 233 G CA 0.298 45.404 45.100 0.011 0.000 0.871 233 G HN 0.961 nan 8.290 nan 0.000 0.540 234 E N -0.591 119.616 120.200 0.012 0.000 2.318 234 E HA -0.000 4.352 4.350 0.003 0.000 0.193 234 E C 1.515 178.127 176.600 0.021 0.000 0.998 234 E CA 0.571 56.979 56.400 0.014 0.000 0.859 234 E CB 0.070 29.774 29.700 0.007 0.000 0.812 234 E HN 0.297 nan 8.360 nan 0.000 0.492 235 N N 0.632 119.345 118.700 0.021 0.000 2.380 235 N HA 0.010 4.752 4.740 0.003 0.000 0.255 235 N C 1.016 176.542 175.510 0.027 0.000 1.158 235 N CA -0.114 52.953 53.050 0.028 0.000 0.878 235 N CB 0.056 38.557 38.487 0.024 0.000 1.138 235 N HN 0.164 nan 8.380 nan 0.000 0.509 236 R N -0.841 119.674 120.500 0.025 0.000 2.127 236 R HA -0.090 4.252 4.340 0.003 0.000 0.238 236 R C 1.635 177.947 176.300 0.021 0.000 1.134 236 R CA 1.607 57.720 56.100 0.021 0.000 0.975 236 R CB -0.473 29.839 30.300 0.021 0.000 0.865 236 R HN 0.104 nan 8.270 nan 0.000 0.447 237 A N 1.791 124.629 122.820 0.029 0.000 1.855 237 A HA 0.034 4.356 4.320 0.003 0.000 0.215 237 A C 2.594 180.185 177.584 0.012 0.000 1.191 237 A CA 1.548 53.599 52.037 0.024 0.000 0.613 237 A CB -0.892 18.131 19.000 0.038 0.000 0.829 237 A HN 0.521 nan 8.150 nan 0.000 0.442 238 A N -0.602 122.230 122.820 0.019 0.000 1.972 238 A HA -0.174 4.148 4.320 0.003 0.000 0.219 238 A C 2.043 179.630 177.584 0.005 0.000 1.169 238 A CA 1.796 53.839 52.037 0.010 0.000 0.635 238 A CB -0.497 18.515 19.000 0.020 0.000 0.810 238 A HN 0.685 nan 8.150 nan 0.000 0.446 239 E N -0.207 119.999 120.200 0.009 0.000 2.107 239 E HA -0.064 4.288 4.350 0.003 0.000 0.191 239 E C 2.104 178.707 176.600 0.004 0.000 0.982 239 E CA 0.846 57.250 56.400 0.007 0.000 0.809 239 E CB -0.187 29.518 29.700 0.010 0.000 0.756 239 E HN 0.538 nan 8.360 nan 0.000 0.459 240 A N 1.268 124.090 122.820 0.004 0.000 1.872 240 A HA 0.003 4.324 4.320 0.003 0.000 0.214 240 A C 2.392 179.972 177.584 -0.007 0.000 1.187 240 A CA 1.511 53.549 52.037 0.001 0.000 0.614 240 A CB -0.679 18.323 19.000 0.003 0.000 0.826 240 A HN 0.379 nan 8.150 nan 0.000 0.442 241 A N -0.318 122.493 122.820 -0.015 0.000 1.908 241 A HA -0.174 4.148 4.320 0.003 0.000 0.218 241 A C 2.102 179.672 177.584 -0.023 0.000 1.181 241 A CA 2.296 54.316 52.037 -0.029 0.000 0.627 241 A CB -0.403 18.571 19.000 -0.043 0.000 0.818 241 A HN 0.423 nan 8.150 nan 0.000 0.445 242 K N -0.102 120.289 120.400 -0.014 0.000 2.025 242 K HA -0.029 4.293 4.320 0.003 0.000 0.207 242 K C 2.024 178.621 176.600 -0.005 0.000 1.049 242 K CA 1.619 57.901 56.287 -0.009 0.000 0.933 242 K CB -0.171 32.327 32.500 -0.004 0.000 0.714 242 K HN 0.462 nan 8.250 nan 0.000 0.438 243 K N -0.309 120.090 120.400 -0.002 0.000 2.103 243 K HA -0.141 4.181 4.320 0.003 0.000 0.207 243 K C 2.038 178.639 176.600 0.002 0.000 1.048 243 K CA 1.382 57.670 56.287 0.002 0.000 0.930 243 K CB -0.163 32.339 32.500 0.004 0.000 0.716 243 K HN 0.183 nan 8.250 nan 0.000 0.444 244 A N 1.783 124.602 122.820 -0.001 0.000 1.873 244 A HA -0.120 4.202 4.320 0.003 0.000 0.215 244 A C 2.113 179.699 177.584 0.003 0.000 1.186 244 A CA 1.437 53.474 52.037 0.000 0.000 0.616 244 A CB -0.708 18.288 19.000 -0.007 0.000 0.823 244 A HN 0.456 nan 8.150 nan 0.000 0.442 245 I N -3.731 116.837 120.570 -0.004 0.000 3.083 245 I HA 0.008 4.180 4.170 0.003 0.000 0.273 245 I C 1.463 177.586 176.117 0.010 0.000 1.297 245 I CA 1.597 62.898 61.300 0.002 0.000 1.452 245 I CB -0.018 37.976 38.000 -0.010 0.000 1.078 245 I HN 0.067 nan 8.210 nan 0.000 0.484 246 S N 0.051 115.756 115.700 0.007 0.000 2.539 246 S HA 0.183 4.655 4.470 0.003 0.000 0.221 246 S C 0.821 175.426 174.600 0.009 0.000 0.987 246 S CA -0.248 57.957 58.200 0.008 0.000 0.929 246 S CB 0.002 63.205 63.200 0.005 0.000 0.832 246 S HN 0.515 nan 8.310 nan 0.000 0.492 247 S N 2.745 118.451 115.700 0.010 0.000 2.549 247 S HA 0.136 4.608 4.470 0.003 0.000 0.286 247 S C -1.610 172.994 174.600 0.007 0.000 1.314 247 S CA -1.226 56.980 58.200 0.010 0.000 1.062 247 S CB 0.750 63.957 63.200 0.012 0.000 0.865 247 S HN 0.107 nan 8.310 nan 0.000 0.498 248 P HA -0.119 nan 4.420 nan 0.000 0.218 248 P C 0.993 178.289 177.300 -0.007 0.000 1.146 248 P CA 1.172 64.272 63.100 0.001 0.000 0.820 248 P CB 0.013 31.717 31.700 0.008 0.000 0.778 249 L N -2.430 118.791 121.223 -0.004 0.000 2.456 249 L HA -0.069 4.273 4.340 0.003 0.000 0.224 249 L C 1.079 177.941 176.870 -0.014 0.000 1.148 249 L CA 0.221 55.055 54.840 -0.011 0.000 0.825 249 L CB -0.516 41.542 42.059 -0.003 0.000 0.937 249 L HN 0.017 nan 8.230 nan 0.000 0.450 250 L N 0.439 121.659 121.223 -0.005 0.000 2.397 250 L HA 0.141 4.483 4.340 0.003 0.000 0.263 250 L C 1.231 178.080 176.870 -0.034 0.000 1.136 250 L CA 0.363 55.202 54.840 -0.001 0.000 1.019 250 L CB 0.171 42.249 42.059 0.032 0.000 1.352 250 L HN 0.030 nan 8.230 nan 0.000 0.420 251 E N 2.068 122.222 120.200 -0.076 0.000 2.516 251 E HA 0.087 4.439 4.350 0.003 0.000 0.199 251 E C 0.138 176.657 176.600 -0.135 0.000 1.069 251 E CA 0.334 56.677 56.400 -0.095 0.000 0.876 251 E CB 0.310 29.949 29.700 -0.102 0.000 0.843 251 E HN 0.647 nan 8.360 nan 0.000 0.530 252 A N 0.760 123.468 122.820 -0.187 0.000 2.374 252 A HA 0.638 4.960 4.320 0.003 0.000 0.305 252 A C -0.374 177.207 177.584 -0.004 0.000 1.053 252 A CA -0.587 51.333 52.037 -0.196 0.000 0.726 252 A CB 1.228 19.891 19.000 -0.562 0.000 1.229 252 A HN 0.113 nan 8.150 nan 0.000 0.431 253 A N 1.809 124.661 122.820 0.054 0.000 2.603 253 A HA 0.190 4.512 4.320 0.003 0.000 0.235 253 A C 1.099 178.816 177.584 0.222 0.000 1.035 253 A CA 0.535 52.635 52.037 0.105 0.000 0.755 253 A CB -0.280 18.763 19.000 0.072 0.000 0.954 253 A HN 1.506 nan 8.150 nan 0.000 0.511 254 I N 1.055 121.719 120.570 0.158 0.000 2.614 254 I HA -0.227 3.945 4.170 0.003 0.000 0.258 254 I C 1.703 177.851 176.117 0.051 0.000 1.189 254 I CA 2.055 63.432 61.300 0.129 0.000 1.462 254 I CB -0.210 37.824 38.000 0.058 0.000 1.092 254 I HN 0.917 nan 8.210 nan 0.000 0.442 255 D N -0.442 119.991 120.400 0.055 0.000 2.310 255 D HA -0.116 4.526 4.640 0.003 0.000 0.212 255 D C 2.009 178.324 176.300 0.025 0.000 0.965 255 D CA 0.894 54.907 54.000 0.022 0.000 0.879 255 D CB -0.516 40.298 40.800 0.023 0.000 0.921 255 D HN 0.323 nan 8.370 nan 0.000 0.510 256 G N -0.204 108.653 108.800 0.095 0.000 2.712 256 G HA2 0.215 4.177 3.960 0.003 0.000 0.212 256 G HA3 0.215 4.177 3.960 0.003 0.000 0.212 256 G C 0.578 175.427 174.900 -0.085 0.000 1.142 256 G CA 0.110 45.285 45.100 0.125 0.000 0.789 256 G HN 0.503 nan 8.290 nan 0.000 0.535 257 A N -0.097 122.499 122.820 -0.373 0.000 2.331 257 A HA 0.519 4.841 4.320 0.003 0.000 0.283 257 A C 1.076 178.442 177.584 -0.363 0.000 1.142 257 A CA -0.361 51.205 52.037 -0.784 0.000 0.812 257 A CB 0.737 19.186 19.000 -0.918 0.000 1.074 257 A HN 0.300 nan 8.150 nan 0.000 0.497 258 Q N 1.372 120.991 119.800 -0.301 0.000 2.230 258 Q HA 0.030 4.372 4.340 0.003 0.000 0.202 258 Q C 0.877 176.794 176.000 -0.137 0.000 0.963 258 Q CA 1.074 56.782 55.803 -0.159 0.000 0.866 258 Q CB 0.178 28.853 28.738 -0.106 0.000 0.931 258 Q HN 0.843 nan 8.270 nan 0.000 0.452 259 G N -0.233 108.462 108.800 -0.176 0.000 2.590 259 G HA2 0.528 4.490 3.960 0.003 0.000 0.310 259 G HA3 0.528 4.490 3.960 0.003 0.000 0.310 259 G C -1.465 173.368 174.900 -0.111 0.000 1.347 259 G CA -0.314 44.721 45.100 -0.108 0.000 0.963 259 G HN -0.045 nan 8.290 nan 0.000 0.494 260 V N 2.882 122.761 119.914 -0.058 0.000 2.623 260 V HA 0.488 4.610 4.120 0.003 0.000 0.304 260 V C -0.384 175.715 176.094 0.009 0.000 1.054 260 V CA -0.755 61.521 62.300 -0.039 0.000 0.882 260 V CB 1.721 33.509 31.823 -0.058 0.000 1.002 260 V HN 0.782 nan 8.190 nan 0.000 0.424 261 L N 5.740 126.976 121.223 0.022 0.000 2.287 261 L HA 0.722 5.064 4.340 0.003 0.000 0.287 261 L C -0.516 176.381 176.870 0.044 0.000 1.022 261 L CA -0.262 54.612 54.840 0.057 0.000 0.814 261 L CB 1.258 43.352 42.059 0.058 0.000 1.217 261 L HN 0.781 nan 8.230 nan 0.000 0.420 262 M N 5.550 125.192 119.600 0.070 0.000 2.364 262 M HA 0.376 4.858 4.480 0.003 0.000 0.334 262 M C -1.326 175.029 176.300 0.091 0.000 1.107 262 M CA -0.496 54.813 55.300 0.015 0.000 0.988 262 M CB 1.450 33.948 32.600 -0.170 0.000 1.673 262 M HN 0.621 nan 8.290 nan 0.000 0.441 263 N N 5.877 124.608 118.700 0.052 0.000 2.491 263 N HA 0.373 5.115 4.740 0.003 0.000 0.274 263 N C -2.057 173.478 175.510 0.041 0.000 1.023 263 N CA -0.348 52.738 53.050 0.060 0.000 0.902 263 N CB 1.414 39.925 38.487 0.041 0.000 1.267 263 N HN 0.878 nan 8.380 nan 0.000 0.503 264 I N 2.798 123.402 120.570 0.057 0.000 2.321 264 I HA 0.368 4.540 4.170 0.003 0.000 0.291 264 I C -0.692 175.446 176.117 0.035 0.000 0.998 264 I CA -0.114 61.209 61.300 0.038 0.000 1.227 264 I CB 0.984 39.009 38.000 0.042 0.000 1.368 264 I HN 0.340 nan 8.210 nan 0.000 0.466 265 T N 5.648 120.217 114.554 0.024 0.000 2.829 265 T HA 0.807 5.159 4.350 0.003 0.000 0.280 265 T C -0.102 174.609 174.700 0.018 0.000 0.999 265 T CA -0.574 61.538 62.100 0.020 0.000 0.983 265 T CB 1.673 70.550 68.868 0.015 0.000 0.968 265 T HN 0.854 nan 8.240 nan 0.000 0.446 266 G N 0.716 109.527 108.800 0.018 0.000 2.663 266 G HA2 0.697 4.659 3.960 0.003 0.000 0.299 266 G HA3 0.697 4.659 3.960 0.003 0.000 0.299 266 G C -0.385 174.525 174.900 0.015 0.000 1.372 266 G CA -0.378 44.732 45.100 0.017 0.000 0.781 266 G HN 0.889 nan 8.290 nan 0.000 0.491 267 G N -1.668 107.141 108.800 0.015 0.000 2.537 267 G HA2 0.468 4.429 3.960 0.003 0.000 0.297 267 G HA3 0.468 4.429 3.960 0.003 0.000 0.297 267 G C 1.414 176.322 174.900 0.014 0.000 1.310 267 G CA 0.957 46.065 45.100 0.013 0.000 1.027 267 G HN 1.350 nan 8.290 nan 0.000 0.505 268 T N -1.365 113.197 114.554 0.012 0.000 2.869 268 T HA -0.220 4.132 4.350 0.003 0.000 0.270 268 T C 1.496 176.205 174.700 0.015 0.000 1.082 268 T CA 1.658 63.765 62.100 0.012 0.000 1.123 268 T CB -0.278 68.596 68.868 0.010 0.000 0.856 268 T HN 0.609 nan 8.240 nan 0.000 0.499 269 N N 0.848 119.558 118.700 0.016 0.000 2.268 269 N HA 0.067 4.809 4.740 0.003 0.000 0.204 269 N C 0.311 175.836 175.510 0.025 0.000 1.124 269 N CA -0.407 52.654 53.050 0.019 0.000 0.838 269 N CB -0.354 38.143 38.487 0.017 0.000 0.994 269 N HN 0.396 nan 8.380 nan 0.000 0.489 270 L N 2.448 123.686 121.223 0.025 0.000 2.559 270 L HA 0.076 4.418 4.340 0.003 0.000 0.274 270 L C 0.356 177.248 176.870 0.038 0.000 1.205 270 L CA -0.092 54.767 54.840 0.031 0.000 0.907 270 L CB 0.406 42.481 42.059 0.028 0.000 1.153 270 L HN 0.284 nan 8.230 nan 0.000 0.490 271 S N 4.563 120.293 115.700 0.051 0.000 2.617 271 S HA 0.301 4.773 4.470 0.003 0.000 0.283 271 S C 0.906 175.551 174.600 0.074 0.000 1.189 271 S CA -0.578 57.662 58.200 0.066 0.000 1.036 271 S CB 1.235 64.487 63.200 0.087 0.000 1.014 271 S HN 0.782 nan 8.310 nan 0.000 0.522 272 L N 2.394 123.664 121.223 0.077 0.000 2.043 272 L HA -0.053 4.289 4.340 0.003 0.000 0.212 272 L C 1.965 178.881 176.870 0.077 0.000 1.075 272 L CA 2.021 56.903 54.840 0.069 0.000 0.752 272 L CB -1.389 40.712 42.059 0.070 0.000 0.891 272 L HN 0.927 nan 8.230 nan 0.000 0.432 273 Y N 0.355 120.667 120.300 0.019 0.000 2.242 273 Y HA -0.195 4.356 4.550 0.003 0.000 0.291 273 Y C 2.457 178.370 175.900 0.021 0.000 1.137 273 Y CA 1.990 60.101 58.100 0.019 0.000 1.181 273 Y CB 0.005 38.473 38.460 0.013 0.000 0.989 273 Y HN 0.391 nan 8.280 nan 0.000 0.527 274 E N -0.979 119.296 120.200 0.124 0.000 2.072 274 E HA -0.188 4.164 4.350 0.003 0.000 0.191 274 E C 2.219 178.821 176.600 0.003 0.000 0.985 274 E CA 1.540 57.980 56.400 0.066 0.000 0.801 274 E CB -0.218 29.527 29.700 0.075 0.000 0.750 274 E HN 0.278 nan 8.360 nan 0.000 0.452 275 V N 1.170 121.092 119.914 0.013 0.000 2.287 275 V HA -0.294 3.828 4.120 0.003 0.000 0.248 275 V C 2.439 178.536 176.094 0.005 0.000 1.053 275 V CA 2.072 64.389 62.300 0.029 0.000 1.027 275 V CB -0.501 31.354 31.823 0.054 0.000 0.646 275 V HN 0.209 nan 8.190 nan 0.000 0.447 276 Q N 0.172 119.930 119.800 -0.069 0.000 2.124 276 Q HA -0.213 4.129 4.340 0.003 0.000 0.202 276 Q C 2.159 178.053 176.000 -0.176 0.000 0.977 276 Q CA 2.150 57.879 55.803 -0.123 0.000 0.850 276 Q CB -0.278 28.320 28.738 -0.234 0.000 0.901 276 Q HN 0.732 nan 8.270 nan 0.000 0.429 277 E N -0.846 119.219 120.200 -0.225 0.000 2.007 277 E HA -0.217 4.135 4.350 0.003 0.000 0.194 277 E C 1.837 178.379 176.600 -0.096 0.000 0.999 277 E CA 1.089 57.394 56.400 -0.158 0.000 0.811 277 E CB -0.319 29.334 29.700 -0.079 0.000 0.762 277 E HN 0.435 nan 8.360 nan 0.000 0.450 278 A N 1.323 124.100 122.820 -0.073 0.000 1.903 278 A HA -0.256 4.066 4.320 0.003 0.000 0.219 278 A C 2.423 179.914 177.584 -0.155 0.000 1.191 278 A CA 2.492 54.479 52.037 -0.084 0.000 0.638 278 A CB -1.076 17.890 19.000 -0.058 0.000 0.823 278 A HN 0.457 nan 8.150 nan 0.000 0.451 279 A N -0.713 122.000 122.820 -0.178 0.000 1.940 279 A HA -0.208 4.114 4.320 0.003 0.000 0.219 279 A C 1.875 179.300 177.584 -0.266 0.000 1.176 279 A CA 2.275 54.089 52.037 -0.370 0.000 0.631 279 A CB -0.623 18.282 19.000 -0.158 0.000 0.814 279 A HN 0.545 nan 8.150 nan 0.000 0.446 280 D N -0.415 119.899 120.400 -0.142 0.000 2.103 280 D HA -0.048 4.594 4.640 0.003 0.000 0.199 280 D C 1.774 178.017 176.300 -0.095 0.000 0.978 280 D CA 1.006 54.946 54.000 -0.100 0.000 0.829 280 D CB -0.190 40.563 40.800 -0.078 0.000 0.981 280 D HN 0.450 nan 8.370 nan 0.000 0.464 281 I N -0.201 120.314 120.570 -0.091 0.000 2.091 281 I HA -0.291 3.881 4.170 0.003 0.000 0.239 281 I C 2.426 178.492 176.117 -0.085 0.000 1.061 281 I CA 0.786 62.043 61.300 -0.071 0.000 1.317 281 I CB -0.289 37.676 38.000 -0.057 0.000 1.031 281 I HN -0.038 nan 8.210 nan 0.000 0.401 282 V N 0.992 120.831 119.914 -0.125 0.000 2.287 282 V HA -0.345 3.777 4.120 0.003 0.000 0.248 282 V C 2.682 178.696 176.094 -0.133 0.000 1.053 282 V CA 2.126 64.344 62.300 -0.138 0.000 1.027 282 V CB -1.172 30.528 31.823 -0.204 0.000 0.646 282 V HN 0.544 nan 8.190 nan 0.000 0.447 283 A N -0.602 122.122 122.820 -0.160 0.000 1.933 283 A HA -0.208 4.114 4.320 0.003 0.000 0.218 283 A C 2.457 180.003 177.584 -0.064 0.000 1.175 283 A CA 2.287 54.258 52.037 -0.110 0.000 0.628 283 A CB -0.614 18.329 19.000 -0.095 0.000 0.814 283 A HN 0.516 nan 8.150 nan 0.000 0.444 284 S N -0.490 115.175 115.700 -0.058 0.000 2.406 284 S HA 0.111 4.583 4.470 0.003 0.000 0.228 284 S C 2.084 176.666 174.600 -0.029 0.000 1.020 284 S CA 0.801 58.979 58.200 -0.036 0.000 0.965 284 S CB -0.238 62.943 63.200 -0.031 0.000 0.798 284 S HN 0.767 nan 8.310 nan 0.000 0.488 285 A N 1.011 123.810 122.820 -0.035 0.000 2.168 285 A HA 0.230 4.551 4.320 0.003 0.000 0.215 285 A C 1.222 178.794 177.584 -0.022 0.000 1.152 285 A CA 0.312 52.335 52.037 -0.024 0.000 0.716 285 A CB -0.058 18.928 19.000 -0.024 0.000 0.794 285 A HN 0.361 nan 8.150 nan 0.000 0.465 286 S N -0.531 115.149 115.700 -0.033 0.000 2.730 286 S HA 0.357 4.829 4.470 0.003 0.000 0.284 286 S C -0.367 174.217 174.600 -0.028 0.000 1.153 286 S CA -0.641 57.538 58.200 -0.035 0.000 0.995 286 S CB 1.018 64.187 63.200 -0.052 0.000 1.058 286 S HN 0.494 nan 8.310 nan 0.000 0.552 287 D N 0.630 121.011 120.400 -0.032 0.000 2.443 287 D HA 0.000 4.642 4.640 0.003 0.000 0.239 287 D C 1.058 177.345 176.300 -0.021 0.000 1.136 287 D CA 0.141 54.126 54.000 -0.024 0.000 0.879 287 D CB 0.575 41.356 40.800 -0.032 0.000 1.195 287 D HN 0.386 nan 8.370 nan 0.000 0.443 288 Q N 1.780 121.571 119.800 -0.014 0.000 2.364 288 Q HA -0.173 4.169 4.340 0.003 0.000 0.209 288 Q C 0.066 176.060 176.000 -0.010 0.000 0.977 288 Q CA 1.306 57.102 55.803 -0.010 0.000 0.885 288 Q CB 0.163 28.897 28.738 -0.006 0.000 0.941 288 Q HN 0.581 nan 8.270 nan 0.000 0.464 289 D N -0.691 119.701 120.400 -0.014 0.000 2.424 289 D HA 0.089 4.731 4.640 0.003 0.000 0.220 289 D C -0.360 175.928 176.300 -0.020 0.000 1.150 289 D CA -0.132 53.860 54.000 -0.014 0.000 0.831 289 D CB 0.892 41.685 40.800 -0.013 0.000 0.981 289 D HN -0.063 nan 8.370 nan 0.000 0.500 290 V N 1.355 121.254 119.914 -0.026 0.000 2.901 290 V HA -0.050 4.072 4.120 0.003 0.000 0.307 290 V C 0.166 176.249 176.094 -0.019 0.000 1.084 290 V CA 0.084 62.363 62.300 -0.036 0.000 1.184 290 V CB 0.857 32.654 31.823 -0.043 0.000 0.941 290 V HN 0.196 nan 8.190 nan 0.000 0.493 291 N N 6.445 125.131 118.700 -0.024 0.000 2.500 291 N HA 0.264 5.006 4.740 0.003 0.000 0.236 291 N C -0.711 174.805 175.510 0.010 0.000 1.022 291 N CA -0.213 52.834 53.050 -0.005 0.000 0.935 291 N CB 0.696 39.176 38.487 -0.011 0.000 1.147 291 N HN 0.791 nan 8.380 nan 0.000 0.512 292 M N 6.056 125.683 119.600 0.045 0.000 2.167 292 M HA 0.460 4.941 4.480 0.003 0.000 0.333 292 M C -0.817 175.585 176.300 0.170 0.000 1.030 292 M CA -0.774 54.583 55.300 0.095 0.000 0.963 292 M CB 0.852 33.512 32.600 0.100 0.000 1.589 292 M HN 0.426 nan 8.290 nan 0.000 0.431 293 I N 2.961 123.636 120.570 0.175 0.000 2.474 293 I HA 0.847 5.019 4.170 0.003 0.000 0.294 293 I C -1.576 174.733 176.117 0.320 0.000 1.005 293 I CA -0.768 60.629 61.300 0.161 0.000 1.113 293 I CB 1.578 39.611 38.000 0.055 0.000 1.289 293 I HN 0.856 nan 8.210 nan 0.000 0.436 294 F N 2.662 122.598 119.950 -0.023 0.000 2.686 294 F HA 0.988 5.516 4.527 0.003 0.000 0.311 294 F C -0.366 175.419 175.800 -0.025 0.000 1.128 294 F CA -0.666 57.321 58.000 -0.022 0.000 0.946 294 F CB 1.423 40.410 39.000 -0.021 0.000 1.336 294 F HN 0.766 nan 8.300 nan 0.000 0.457 295 G N -0.203 108.702 108.800 0.174 0.000 2.727 295 G HA2 0.602 4.563 3.960 0.003 0.000 0.289 295 G HA3 0.602 4.563 3.960 0.003 0.000 0.289 295 G C -2.045 172.911 174.900 0.093 0.000 1.418 295 G CA -1.103 44.024 45.100 0.046 0.000 0.818 295 G HN 0.839 nan 8.290 nan 0.000 0.486 296 S N -1.504 114.220 115.700 0.039 0.000 2.543 296 S HA 0.652 5.124 4.470 0.003 0.000 0.271 296 S C -1.491 173.119 174.600 0.017 0.000 1.148 296 S CA -0.334 57.890 58.200 0.041 0.000 0.914 296 S CB 1.505 64.727 63.200 0.037 0.000 1.096 296 S HN 1.783 nan 8.310 nan 0.000 0.471 297 V N 5.339 125.264 119.914 0.018 0.000 2.888 297 V HA 0.683 4.804 4.120 0.003 0.000 0.309 297 V C -1.759 174.342 176.094 0.011 0.000 1.114 297 V CA -0.862 61.444 62.300 0.009 0.000 0.940 297 V CB 1.754 33.580 31.823 0.004 0.000 1.021 297 V HN 0.798 nan 8.190 nan 0.000 0.426 298 I N 5.361 125.936 120.570 0.008 0.000 2.353 298 I HA 0.514 4.686 4.170 0.003 0.000 0.293 298 I C -0.026 176.096 176.117 0.008 0.000 0.992 298 I CA -0.067 61.239 61.300 0.009 0.000 1.268 298 I CB 1.224 39.229 38.000 0.008 0.000 1.387 298 I HN 0.770 nan 8.210 nan 0.000 0.478 299 N N 5.040 123.746 118.700 0.010 0.000 2.576 299 N HA 0.157 4.899 4.740 0.003 0.000 0.269 299 N C 0.669 176.184 175.510 0.009 0.000 1.058 299 N CA -0.217 52.838 53.050 0.009 0.000 0.860 299 N CB 1.215 39.708 38.487 0.009 0.000 1.249 299 N HN 0.347 nan 8.380 nan 0.000 0.525 300 E N 2.038 122.243 120.200 0.009 0.000 2.114 300 E HA -0.191 4.161 4.350 0.003 0.000 0.199 300 E C 0.991 177.596 176.600 0.008 0.000 1.008 300 E CA 1.774 58.179 56.400 0.008 0.000 0.810 300 E CB -0.086 29.619 29.700 0.008 0.000 0.739 300 E HN 0.690 nan 8.360 nan 0.000 0.456 301 N N -0.143 118.562 118.700 0.008 0.000 2.192 301 N HA -0.129 4.612 4.740 0.003 0.000 0.188 301 N C -0.067 175.448 175.510 0.008 0.000 1.013 301 N CA 0.101 53.156 53.050 0.008 0.000 0.863 301 N CB -0.198 38.294 38.487 0.008 0.000 0.990 301 N HN 0.100 nan 8.380 nan 0.000 0.430 302 L N 0.896 122.125 121.223 0.009 0.000 2.426 302 L HA 0.037 4.378 4.340 0.003 0.000 0.271 302 L C 0.957 177.833 176.870 0.010 0.000 1.169 302 L CA -0.006 54.840 54.840 0.010 0.000 0.836 302 L CB 0.975 43.041 42.059 0.011 0.000 1.112 302 L HN 0.010 nan 8.230 nan 0.000 0.465 303 K N 0.599 121.004 120.400 0.009 0.000 2.494 303 K HA 0.112 4.434 4.320 0.003 0.000 0.244 303 K C 0.789 177.395 176.600 0.010 0.000 1.137 303 K CA 0.239 56.531 56.287 0.009 0.000 0.872 303 K CB 0.213 32.718 32.500 0.008 0.000 1.456 303 K HN 0.452 nan 8.250 nan 0.000 0.435 304 D N 0.887 121.294 120.400 0.010 0.000 2.340 304 D HA 0.015 4.657 4.640 0.003 0.000 0.217 304 D C -0.569 175.739 176.300 0.012 0.000 1.081 304 D CA 0.258 54.264 54.000 0.011 0.000 0.842 304 D CB 0.554 41.359 40.800 0.010 0.000 0.934 304 D HN 0.221 nan 8.370 nan 0.000 0.511 305 E N 1.403 121.610 120.200 0.012 0.000 2.174 305 E HA 0.347 4.699 4.350 0.003 0.000 0.282 305 E C -0.300 176.309 176.600 0.013 0.000 0.992 305 E CA -0.562 55.845 56.400 0.012 0.000 0.803 305 E CB 1.212 30.919 29.700 0.011 0.000 1.090 305 E HN 0.132 nan 8.360 nan 0.000 0.396 306 I N 1.550 122.129 120.570 0.014 0.000 2.493 306 I HA 0.558 4.730 4.170 0.003 0.000 0.298 306 I C -1.236 174.888 176.117 0.012 0.000 0.998 306 I CA -0.961 60.348 61.300 0.015 0.000 1.137 306 I CB 1.765 39.775 38.000 0.017 0.000 1.310 306 I HN 0.183 nan 8.210 nan 0.000 0.445 307 V N 6.754 126.676 119.914 0.012 0.000 2.417 307 V HA 0.412 4.534 4.120 0.003 0.000 0.291 307 V C 0.015 176.115 176.094 0.009 0.000 1.024 307 V CA -0.574 61.732 62.300 0.010 0.000 0.861 307 V CB 1.596 33.425 31.823 0.011 0.000 0.985 307 V HN 0.603 nan 8.190 nan 0.000 0.436 308 V N 4.202 124.119 119.914 0.005 0.000 2.417 308 V HA 0.563 4.685 4.120 0.003 0.000 0.291 308 V C 0.136 176.231 176.094 0.002 0.000 1.024 308 V CA -0.234 62.066 62.300 -0.001 0.000 0.861 308 V CB 2.131 33.946 31.823 -0.014 0.000 0.985 308 V HN 0.968 nan 8.190 nan 0.000 0.436 309 T N 4.139 118.697 114.554 0.005 0.000 2.824 309 T HA 0.622 4.974 4.350 0.003 0.000 0.282 309 T C -0.566 174.139 174.700 0.009 0.000 0.993 309 T CA -0.478 61.629 62.100 0.011 0.000 0.967 309 T CB 1.825 70.704 68.868 0.019 0.000 0.960 309 T HN 0.303 nan 8.240 nan 0.000 0.441 310 V N 4.516 124.436 119.914 0.010 0.000 2.495 310 V HA 0.488 4.610 4.120 0.003 0.000 0.298 310 V C -0.657 175.458 176.094 0.034 0.000 1.031 310 V CA -0.910 61.396 62.300 0.010 0.000 0.871 310 V CB 1.568 33.389 31.823 -0.004 0.000 0.988 310 V HN 0.730 nan 8.190 nan 0.000 0.432 311 I N 4.237 124.830 120.570 0.040 0.000 2.378 311 I HA 0.681 4.853 4.170 0.003 0.000 0.291 311 I C 0.339 176.483 176.117 0.046 0.000 0.992 311 I CA -0.568 60.767 61.300 0.059 0.000 1.154 311 I CB 1.456 39.496 38.000 0.067 0.000 1.315 311 I HN 0.676 nan 8.210 nan 0.000 0.448 312 A N 5.110 127.979 122.820 0.081 0.000 2.318 312 A HA 0.838 5.160 4.320 0.003 0.000 0.317 312 A C 0.042 177.644 177.584 0.030 0.000 1.159 312 A CA -0.390 51.656 52.037 0.016 0.000 0.799 312 A CB 1.128 20.192 19.000 0.106 0.000 1.194 312 A HN 0.780 nan 8.150 nan 0.000 0.479 313 T N -1.411 113.049 114.554 -0.158 0.000 2.901 313 T HA 0.677 5.029 4.350 0.003 0.000 0.293 313 T C 0.499 175.049 174.700 -0.251 0.000 1.084 313 T CA 0.090 62.135 62.100 -0.092 0.000 1.008 313 T CB 1.370 70.225 68.868 -0.021 0.000 1.170 313 T HN 2.453 nan 8.240 nan 0.000 0.509 314 G N 0.674 109.421 108.800 -0.089 0.000 2.248 314 G HA2 -0.211 3.751 3.960 0.003 0.000 0.263 314 G HA3 -0.211 3.751 3.960 0.003 0.000 0.263 314 G C 0.228 175.062 174.900 -0.110 0.000 1.082 314 G CA 0.132 45.186 45.100 -0.077 0.000 0.863 314 G HN 0.700 nan 8.290 nan 0.000 0.495 315 F N -0.456 119.495 119.950 0.001 0.000 2.365 315 F HA 0.231 4.760 4.527 0.003 0.000 0.300 315 F C 2.054 177.853 175.800 -0.000 0.000 1.090 315 F CA 0.923 58.923 58.000 0.000 0.000 1.408 315 F CB -0.021 38.979 39.000 -0.001 0.000 1.060 315 F HN 0.275 nan 8.300 nan 0.000 0.534 316 L N 0.000 121.318 121.223 0.158 0.000 2.949 316 L HA 0.000 4.342 4.340 0.003 0.000 0.249 316 L CA 0.000 54.898 54.840 0.097 0.000 0.813 316 L CB 0.000 42.105 42.059 0.077 0.000 0.961 316 L HN 0.000 nan 8.230 nan 0.000 0.502