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 3k4o_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLTILKLGGS ILSDKNVPYS IKWDNLERIA MEIKNALDYY KNQNKEIKLI DATA SEQUENCE LVHGGGAFGH PVAKKYLKIE DGKKIFINME KGFWEIQRAM RRFNNIIIDT DATA SEQUENCE LQSYDIPAVS IQPSSFVVFG DKLIFDTSAI KEMLKRNLVP VIHGDIVIDD DATA SEQUENCE KNGYRIISGD DIVPYLANEL KADLILYATD VDGVLIDNKP IKRIDKNNIY DATA SEQUENCE KILNYLXXXX XXXXXXGMKY KIEMIRKNKC RGFVFNGNKA NNIYKALLGE DATA SEQUENCE VEGTEIDFS 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 0.000 176.265 176.300 -0.058 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.024 0.000 1.302 2 L N 2.338 123.524 121.223 -0.062 0.000 2.282 2 L HA 0.710 5.049 4.340 -0.001 0.000 0.288 2 L C -0.847 175.970 176.870 -0.087 0.000 1.033 2 L CA 0.556 55.350 54.840 -0.077 0.000 0.807 2 L CB 1.473 43.489 42.059 -0.072 0.000 1.209 2 L HN 0.376 nan 8.230 nan 0.000 0.423 3 T N 6.210 120.705 114.554 -0.098 0.000 2.863 3 T HA 0.617 4.966 4.350 -0.001 0.000 0.285 3 T C -0.359 174.285 174.700 -0.093 0.000 1.009 3 T CA -0.221 61.819 62.100 -0.100 0.000 0.989 3 T CB 1.237 70.043 68.868 -0.103 0.000 1.004 3 T HN 0.445 nan 8.240 nan 0.000 0.455 4 I N 3.212 123.718 120.570 -0.107 0.000 2.382 4 I HA 0.383 4.552 4.170 -0.001 0.000 0.285 4 I C -0.637 175.406 176.117 -0.123 0.000 1.007 4 I CA -0.658 60.577 61.300 -0.110 0.000 1.142 4 I CB 1.385 39.306 38.000 -0.133 0.000 1.289 4 I HN 0.290 nan 8.210 nan 0.000 0.453 5 L N 7.021 128.200 121.223 -0.073 0.000 2.282 5 L HA 0.449 4.789 4.340 -0.001 0.000 0.288 5 L C -0.356 176.479 176.870 -0.058 0.000 1.033 5 L CA -0.497 54.317 54.840 -0.043 0.000 0.807 5 L CB 1.110 43.182 42.059 0.021 0.000 1.209 5 L HN 0.522 nan 8.230 nan 0.000 0.423 6 K N 6.502 126.837 120.400 -0.108 0.000 2.265 6 K HA 0.398 4.718 4.320 -0.001 0.000 0.267 6 K C -1.128 175.475 176.600 0.005 0.000 0.994 6 K CA -0.558 55.693 56.287 -0.062 0.000 0.860 6 K CB 1.171 33.584 32.500 -0.144 0.000 1.099 6 K HN 0.632 nan 8.250 nan 0.000 0.448 7 L N 3.759 125.016 121.223 0.057 0.000 2.270 7 L HA 0.289 4.629 4.340 -0.001 0.000 0.286 7 L C 1.073 177.999 176.870 0.094 0.000 1.059 7 L CA -0.873 54.003 54.840 0.060 0.000 0.839 7 L CB 1.171 43.263 42.059 0.054 0.000 1.221 7 L HN 0.686 nan 8.230 nan 0.000 0.431 8 G N 1.873 110.712 108.800 0.064 0.000 2.368 8 G HA2 0.118 4.078 3.960 -0.001 0.000 0.233 8 G HA3 0.118 4.078 3.960 -0.001 0.000 0.233 8 G C 1.104 176.066 174.900 0.105 0.000 1.267 8 G CA 0.186 45.333 45.100 0.079 0.000 0.873 8 G HN 0.851 nan 8.290 nan 0.000 0.539 9 G N 1.166 110.041 108.800 0.126 0.000 2.469 9 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.219 9 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.219 9 G C 2.239 177.193 174.900 0.090 0.000 1.150 9 G CA 1.824 47.012 45.100 0.147 0.000 0.763 9 G HN 1.128 nan 8.290 nan 0.000 0.561 10 S N 1.236 116.965 115.700 0.048 0.000 2.400 10 S HA -0.169 4.300 4.470 -0.001 0.000 0.232 10 S C 2.330 176.947 174.600 0.029 0.000 1.025 10 S CA 1.457 59.670 58.200 0.023 0.000 0.993 10 S CB -0.511 62.694 63.200 0.008 0.000 0.808 10 S HN 0.775 nan 8.310 nan 0.000 0.478 11 I N -2.168 118.426 120.570 0.040 0.000 3.578 11 I HA 0.283 4.453 4.170 -0.001 0.000 0.295 11 I C 1.639 177.779 176.117 0.039 0.000 1.280 11 I CA 0.505 61.826 61.300 0.035 0.000 1.347 11 I CB -0.220 37.799 38.000 0.031 0.000 1.051 11 I HN 0.198 nan 8.210 nan 0.000 0.460 12 L N -0.443 120.822 121.223 0.070 0.000 2.642 12 L HA 0.326 4.665 4.340 -0.001 0.000 0.233 12 L C 0.987 177.920 176.870 0.105 0.000 1.077 12 L CA 0.071 54.961 54.840 0.083 0.000 0.879 12 L CB 0.380 42.519 42.059 0.134 0.000 1.151 12 L HN 0.272 nan 8.230 nan 0.000 0.495 13 S N -1.318 114.432 115.700 0.083 0.000 2.671 13 S HA 0.342 4.811 4.470 -0.001 0.000 0.277 13 S C -1.942 172.643 174.600 -0.025 0.000 1.165 13 S CA -0.635 57.570 58.200 0.009 0.000 0.822 13 S CB 1.996 65.160 63.200 -0.059 0.000 1.150 13 S HN 0.065 nan 8.310 nan 0.000 0.479 14 D N 1.525 121.889 120.400 -0.059 0.000 2.453 14 D HA 0.259 4.899 4.640 -0.001 0.000 0.238 14 D C 1.046 177.291 176.300 -0.091 0.000 1.088 14 D CA -0.492 53.473 54.000 -0.058 0.000 0.854 14 D CB 1.345 42.118 40.800 -0.045 0.000 1.076 14 D HN 0.586 nan 8.370 nan 0.000 0.533 15 K N 3.649 123.996 120.400 -0.088 0.000 2.218 15 K HA -0.182 4.137 4.320 -0.001 0.000 0.205 15 K C 0.482 177.017 176.600 -0.109 0.000 1.046 15 K CA 1.118 57.337 56.287 -0.113 0.000 0.933 15 K CB -0.230 32.202 32.500 -0.113 0.000 0.728 15 K HN 0.275 nan 8.250 nan 0.000 0.454 16 N N 0.812 119.461 118.700 -0.085 0.000 2.494 16 N HA -0.014 4.725 4.740 -0.001 0.000 0.182 16 N C -0.234 175.228 175.510 -0.079 0.000 1.076 16 N CA 0.459 53.466 53.050 -0.072 0.000 0.908 16 N CB 0.380 38.836 38.487 -0.052 0.000 0.967 16 N HN 0.026 nan 8.380 nan 0.000 0.449 17 V N 2.794 122.649 119.914 -0.099 0.000 2.340 17 V HA 0.280 4.400 4.120 -0.001 0.000 0.277 17 V C -2.380 173.597 176.094 -0.196 0.000 1.017 17 V CA -1.830 60.405 62.300 -0.108 0.000 0.820 17 V CB 1.758 33.542 31.823 -0.065 0.000 1.028 17 V HN -0.174 nan 8.190 nan 0.000 0.436 18 P HA 0.084 nan 4.420 nan 0.000 0.262 18 P C -0.482 176.468 177.300 -0.585 0.000 1.182 18 P CA 0.569 63.328 63.100 -0.567 0.000 0.761 18 P CB -0.035 31.322 31.700 -0.571 0.000 0.795 19 Y N -0.651 119.232 120.300 -0.696 0.000 4.032 19 Y HA -0.220 4.329 4.550 -0.001 0.000 0.230 19 Y C 0.826 176.488 175.900 -0.396 0.000 1.202 19 Y CA 0.815 58.344 58.100 -0.952 0.000 1.878 19 Y CB -2.629 35.495 38.460 -0.559 0.000 1.586 19 Y HN 0.311 nan 8.280 nan 0.000 0.673 20 S N 0.688 116.268 115.700 -0.200 0.000 2.585 20 S HA 0.803 5.272 4.470 -0.001 0.000 0.277 20 S C -0.281 174.312 174.600 -0.011 0.000 1.241 20 S CA -0.570 57.597 58.200 -0.055 0.000 1.041 20 S CB 0.783 63.935 63.200 -0.081 0.000 0.987 20 S HN 0.226 nan 8.310 nan 0.000 0.512 21 I N 3.501 123.987 120.570 -0.140 0.000 2.534 21 I HA 0.312 4.482 4.170 -0.001 0.000 0.288 21 I C -0.441 175.382 176.117 -0.490 0.000 1.077 21 I CA -0.565 60.481 61.300 -0.424 0.000 1.051 21 I CB 2.045 39.371 38.000 -1.124 0.000 1.234 21 I HN 0.764 nan 8.210 nan 0.000 0.425 22 K N 5.347 125.585 120.400 -0.270 0.000 2.222 22 K HA 0.140 4.460 4.320 -0.001 0.000 0.243 22 K C 0.438 176.994 176.600 -0.073 0.000 1.160 22 K CA -0.161 56.061 56.287 -0.109 0.000 1.090 22 K CB 0.244 32.730 32.500 -0.024 0.000 1.694 22 K HN 0.508 nan 8.250 nan 0.000 0.361 23 W N 1.373 122.723 121.300 0.083 0.000 2.302 23 W HA -0.259 4.402 4.660 0.002 0.000 0.320 23 W C 1.493 178.050 176.519 0.063 0.000 1.241 23 W CA 0.900 58.289 57.345 0.073 0.000 1.264 23 W CB -0.127 29.376 29.460 0.070 0.000 1.154 23 W HN 0.503 nan 8.180 nan 0.000 0.483 24 D N -0.658 119.910 120.400 0.280 0.000 2.117 24 D HA -0.188 4.452 4.640 -0.001 0.000 0.197 24 D C 1.684 178.057 176.300 0.121 0.000 0.987 24 D CA 1.343 55.450 54.000 0.179 0.000 0.829 24 D CB -0.917 39.964 40.800 0.136 0.000 0.961 24 D HN 0.343 nan 8.370 nan 0.000 0.460 25 N N 0.037 118.792 118.700 0.091 0.000 2.084 25 N HA -0.144 4.595 4.740 -0.001 0.000 0.190 25 N C 1.905 177.438 175.510 0.038 0.000 1.030 25 N CA 0.389 53.472 53.050 0.055 0.000 0.849 25 N CB -0.020 38.491 38.487 0.040 0.000 1.012 25 N HN -0.006 nan 8.380 nan 0.000 0.423 26 L N 2.065 123.311 121.223 0.039 0.000 2.013 26 L HA -0.172 4.168 4.340 -0.001 0.000 0.212 26 L C 1.804 178.688 176.870 0.023 0.000 1.073 26 L CA 1.784 56.633 54.840 0.014 0.000 0.753 26 L CB -0.631 41.430 42.059 0.003 0.000 0.890 26 L HN 0.152 nan 8.230 nan 0.000 0.432 27 E N -0.855 119.403 120.200 0.097 0.000 2.072 27 E HA -0.245 4.105 4.350 -0.001 0.000 0.191 27 E C 2.326 178.870 176.600 -0.093 0.000 0.985 27 E CA 1.188 57.642 56.400 0.089 0.000 0.801 27 E CB -0.207 29.637 29.700 0.240 0.000 0.750 27 E HN 0.443 nan 8.360 nan 0.000 0.452 28 R N 0.909 121.396 120.500 -0.021 0.000 2.073 28 R HA -0.159 4.181 4.340 -0.001 0.000 0.234 28 R C 2.265 178.505 176.300 -0.100 0.000 1.134 28 R CA 1.377 57.449 56.100 -0.047 0.000 0.952 28 R CB -0.283 30.022 30.300 0.009 0.000 0.850 28 R HN 0.147 nan 8.270 nan 0.000 0.433 29 I N 0.938 121.469 120.570 -0.065 0.000 2.163 29 I HA -0.297 3.873 4.170 -0.001 0.000 0.243 29 I C 2.644 178.685 176.117 -0.125 0.000 1.085 29 I CA 1.476 62.746 61.300 -0.051 0.000 1.347 29 I CB -0.476 37.512 38.000 -0.019 0.000 1.044 29 I HN 0.346 nan 8.210 nan 0.000 0.408 30 A N 0.419 123.101 122.820 -0.230 0.000 1.883 30 A HA -0.289 4.031 4.320 -0.001 0.000 0.217 30 A C 2.425 179.690 177.584 -0.532 0.000 1.186 30 A CA 2.055 53.882 52.037 -0.350 0.000 0.624 30 A CB -0.712 18.035 19.000 -0.422 0.000 0.822 30 A HN 0.474 nan 8.150 nan 0.000 0.444 31 M N -0.559 118.580 119.600 -0.769 0.000 2.080 31 M HA -0.216 4.263 4.480 -0.001 0.000 0.260 31 M C 2.005 178.205 176.300 -0.165 0.000 1.068 31 M CA 2.246 57.236 55.300 -0.516 0.000 1.109 31 M CB -0.324 32.090 32.600 -0.310 0.000 1.342 31 M HN 0.553 nan 8.290 nan 0.000 0.405 32 E N 0.327 120.465 120.200 -0.103 0.000 2.085 32 E HA -0.211 4.138 4.350 -0.001 0.000 0.194 32 E C 1.918 178.589 176.600 0.119 0.000 0.994 32 E CA 1.734 58.148 56.400 0.022 0.000 0.801 32 E CB -0.283 29.460 29.700 0.072 0.000 0.743 32 E HN 0.613 nan 8.360 nan 0.000 0.453 33 I N 1.040 121.641 120.570 0.052 0.000 2.226 33 I HA -0.268 3.901 4.170 -0.001 0.000 0.245 33 I C 2.476 178.652 176.117 0.099 0.000 1.100 33 I CA 0.911 62.257 61.300 0.076 0.000 1.374 33 I CB -0.193 37.824 38.000 0.027 0.000 1.057 33 I HN 0.000 nan 8.210 nan 0.000 0.413 34 K N 1.633 122.070 120.400 0.062 0.000 2.026 34 K HA -0.177 4.143 4.320 -0.001 0.000 0.208 34 K C 1.768 178.459 176.600 0.151 0.000 1.048 34 K CA 1.726 58.077 56.287 0.106 0.000 0.929 34 K CB -0.402 32.173 32.500 0.126 0.000 0.713 34 K HN 0.206 nan 8.250 nan 0.000 0.439 35 N N 0.496 119.281 118.700 0.142 0.000 2.166 35 N HA -0.137 4.603 4.740 -0.001 0.000 0.186 35 N C 1.609 177.367 175.510 0.414 0.000 1.019 35 N CA 1.439 54.593 53.050 0.173 0.000 0.856 35 N CB -0.422 38.029 38.487 -0.061 0.000 0.993 35 N HN 0.360 nan 8.380 nan 0.000 0.426 36 A N 1.340 124.452 122.820 0.488 0.000 1.873 36 A HA -0.024 4.295 4.320 -0.001 0.000 0.215 36 A C 2.391 180.239 177.584 0.440 0.000 1.186 36 A CA 0.819 53.139 52.037 0.473 0.000 0.616 36 A CB -0.707 18.448 19.000 0.259 0.000 0.823 36 A HN 0.194 nan 8.150 nan 0.000 0.442 37 L N -0.503 120.878 121.223 0.264 0.000 2.083 37 L HA -0.183 4.156 4.340 -0.001 0.000 0.209 37 L C 1.946 178.960 176.870 0.240 0.000 1.083 37 L CA 1.334 56.289 54.840 0.192 0.000 0.752 37 L CB -0.623 41.499 42.059 0.105 0.000 0.899 37 L HN 0.305 nan 8.230 nan 0.000 0.433 38 D N -0.967 119.578 120.400 0.241 0.000 2.144 38 D HA -0.207 4.433 4.640 -0.001 0.000 0.200 38 D C 1.872 178.307 176.300 0.225 0.000 0.978 38 D CA 1.005 55.123 54.000 0.197 0.000 0.833 38 D CB -0.094 40.808 40.800 0.169 0.000 0.961 38 D HN 0.285 nan 8.370 nan 0.000 0.470 39 Y N 0.628 121.052 120.300 0.207 0.000 2.097 39 Y HA -0.321 4.228 4.550 -0.001 0.000 0.282 39 Y C 2.039 177.982 175.900 0.071 0.000 1.152 39 Y CA 1.618 59.803 58.100 0.140 0.000 1.136 39 Y CB -0.665 37.890 38.460 0.158 0.000 0.975 39 Y HN -0.055 nan 8.280 nan 0.000 0.498 40 Y N 1.042 121.362 120.300 0.033 0.000 2.145 40 Y HA -0.266 4.283 4.550 -0.001 0.000 0.286 40 Y C 2.564 178.406 175.900 -0.097 0.000 1.145 40 Y CA 2.324 60.383 58.100 -0.067 0.000 1.148 40 Y CB -0.660 37.826 38.460 0.042 0.000 0.981 40 Y HN 0.269 nan 8.280 nan 0.000 0.507 41 K N -0.195 120.280 120.400 0.125 0.000 2.211 41 K HA -0.164 4.155 4.320 -0.001 0.000 0.203 41 K C 1.785 178.378 176.600 -0.012 0.000 1.050 41 K CA 1.581 57.900 56.287 0.053 0.000 0.945 41 K CB -0.340 32.197 32.500 0.063 0.000 0.732 41 K HN 0.153 nan 8.250 nan 0.000 0.451 42 N N 0.961 119.631 118.700 -0.049 0.000 2.309 42 N HA -0.118 4.621 4.740 -0.001 0.000 0.182 42 N C 1.098 176.519 175.510 -0.148 0.000 1.018 42 N CA 0.945 53.945 53.050 -0.083 0.000 0.876 42 N CB 0.149 38.587 38.487 -0.082 0.000 0.972 42 N HN 0.362 nan 8.380 nan 0.000 0.434 43 Q N 0.390 120.047 119.800 -0.239 0.000 2.360 43 Q HA 0.024 4.364 4.340 -0.001 0.000 0.202 43 Q C -0.086 175.839 176.000 -0.125 0.000 0.915 43 Q CA -0.071 55.585 55.803 -0.246 0.000 0.943 43 Q CB -0.381 28.106 28.738 -0.419 0.000 1.064 43 Q HN 0.314 nan 8.270 nan 0.000 0.511 44 N N 1.336 119.992 118.700 -0.074 0.000 2.740 44 N HA -0.158 4.581 4.740 -0.001 0.000 0.248 44 N C -1.021 174.485 175.510 -0.007 0.000 1.062 44 N CA 0.470 53.504 53.050 -0.027 0.000 0.704 44 N CB -0.410 38.060 38.487 -0.027 0.000 0.968 44 N HN -0.054 nan 8.380 nan 0.000 0.547 45 K N 1.381 121.792 120.400 0.019 0.000 2.307 45 K HA 0.258 4.577 4.320 -0.001 0.000 0.263 45 K C -0.699 175.983 176.600 0.136 0.000 0.973 45 K CA -0.577 55.758 56.287 0.079 0.000 0.846 45 K CB 1.203 33.759 32.500 0.094 0.000 1.100 45 K HN 0.323 nan 8.250 nan 0.000 0.438 46 E N 4.825 125.075 120.200 0.083 0.000 2.265 46 E HA 0.101 4.450 4.350 -0.001 0.000 0.272 46 E C -0.858 175.760 176.600 0.031 0.000 1.067 46 E CA 0.012 56.442 56.400 0.050 0.000 0.900 46 E CB 0.137 29.852 29.700 0.024 0.000 1.017 46 E HN 0.586 nan 8.360 nan 0.000 0.431 47 I N 4.384 124.937 120.570 -0.028 0.000 2.439 47 I HA 0.343 4.513 4.170 -0.001 0.000 0.285 47 I C -1.021 175.023 176.117 -0.122 0.000 1.021 47 I CA -0.867 60.346 61.300 -0.144 0.000 1.091 47 I CB 0.869 38.594 38.000 -0.457 0.000 1.242 47 I HN 0.410 nan 8.210 nan 0.000 0.439 48 K N 7.243 127.586 120.400 -0.096 0.000 2.258 48 K HA 0.477 4.797 4.320 -0.001 0.000 0.284 48 K C -1.143 175.405 176.600 -0.088 0.000 1.051 48 K CA -0.589 55.655 56.287 -0.072 0.000 0.923 48 K CB 1.778 34.247 32.500 -0.052 0.000 1.046 48 K HN 0.423 nan 8.250 nan 0.000 0.474 49 L N 4.708 125.890 121.223 -0.069 0.000 2.385 49 L HA 0.527 4.866 4.340 -0.001 0.000 0.273 49 L C -1.389 175.461 176.870 -0.033 0.000 0.990 49 L CA -0.443 54.358 54.840 -0.064 0.000 0.821 49 L CB 1.361 43.379 42.059 -0.069 0.000 1.279 49 L HN 0.583 nan 8.230 nan 0.000 0.412 50 I N 5.704 126.255 120.570 -0.033 0.000 2.465 50 I HA 0.417 4.587 4.170 -0.001 0.000 0.291 50 I C -0.898 175.215 176.117 -0.006 0.000 1.014 50 I CA -0.595 60.698 61.300 -0.011 0.000 1.093 50 I CB 1.851 39.841 38.000 -0.016 0.000 1.267 50 I HN 0.486 nan 8.210 nan 0.000 0.431 51 L N 6.713 127.948 121.223 0.020 0.000 2.317 51 L HA 0.681 5.020 4.340 -0.001 0.000 0.281 51 L C -0.781 176.119 176.870 0.051 0.000 1.024 51 L CA -0.894 53.966 54.840 0.033 0.000 0.810 51 L CB 2.009 44.097 42.059 0.049 0.000 1.240 51 L HN 0.252 nan 8.230 nan 0.000 0.427 52 V N 1.205 121.146 119.914 0.047 0.000 2.735 52 V HA 0.528 4.647 4.120 -0.001 0.000 0.310 52 V C -1.040 175.120 176.094 0.110 0.000 1.061 52 V CA -0.710 61.616 62.300 0.043 0.000 0.913 52 V CB 1.865 33.699 31.823 0.019 0.000 1.005 52 V HN 0.944 nan 8.190 nan 0.000 0.428 53 H N 1.043 120.155 119.070 0.070 0.000 2.961 53 H HA 0.849 5.405 4.556 -0.000 0.000 0.371 53 H C -0.081 175.344 175.328 0.162 0.000 1.190 53 H CA -0.149 55.948 56.048 0.081 0.000 1.138 53 H CB 1.653 31.405 29.762 -0.016 0.000 1.816 53 H HN 0.799 nan 8.280 nan 0.000 0.551 54 G N -0.369 108.636 108.800 0.341 0.000 2.525 54 G HA2 0.382 4.341 3.960 -0.001 0.000 0.287 54 G HA3 0.382 4.341 3.960 -0.001 0.000 0.287 54 G C 0.859 176.035 174.900 0.459 0.000 1.350 54 G CA -0.718 44.556 45.100 0.289 0.000 1.039 54 G HN 0.960 nan 8.290 nan 0.000 0.513 55 G N -1.280 107.683 108.800 0.273 0.000 2.744 55 G HA2 0.362 4.322 3.960 -0.001 0.000 0.211 55 G HA3 0.362 4.322 3.960 -0.001 0.000 0.211 55 G C 1.382 176.278 174.900 -0.006 0.000 1.143 55 G CA 0.980 46.208 45.100 0.213 0.000 0.788 55 G HN 1.657 nan 8.290 nan 0.000 0.534 56 G N 0.592 109.412 108.800 0.034 0.000 2.685 56 G HA2 -0.092 3.868 3.960 -0.001 0.000 0.329 56 G HA3 -0.092 3.868 3.960 -0.001 0.000 0.329 56 G C 1.261 176.045 174.900 -0.193 0.000 1.271 56 G CA 1.296 46.321 45.100 -0.123 0.000 1.003 56 G HN 1.356 nan 8.290 nan 0.000 0.549 57 A N -0.926 121.715 122.820 -0.298 0.000 2.507 57 A HA 0.727 5.046 4.320 -0.001 0.000 0.270 57 A C 1.336 178.607 177.584 -0.522 0.000 1.318 57 A CA 0.754 52.595 52.037 -0.327 0.000 0.924 57 A CB -0.109 18.695 19.000 -0.326 0.000 1.061 57 A HN 0.511 nan 8.150 nan 0.000 0.516 58 F N -1.535 118.138 119.950 -0.461 0.000 2.557 58 F HA 0.210 4.736 4.527 -0.002 0.000 0.278 58 F C 2.389 178.067 175.800 -0.204 0.000 1.051 58 F CA 0.813 58.616 58.000 -0.328 0.000 1.357 58 F CB -0.179 38.654 39.000 -0.278 0.000 1.104 58 F HN 0.332 nan 8.300 nan 0.000 0.654 59 G N -0.526 108.287 108.800 0.022 0.000 2.575 59 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.215 59 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.215 59 G C 1.301 176.197 174.900 -0.006 0.000 1.262 59 G CA 1.414 46.529 45.100 0.026 0.000 0.807 59 G HN 0.349 nan 8.290 nan 0.000 0.567 60 H N 2.353 121.365 119.070 -0.098 0.000 2.272 60 H HA -0.125 4.430 4.556 -0.001 0.000 0.289 60 H C 0.273 175.516 175.328 -0.142 0.000 1.100 60 H CA 2.724 58.706 56.048 -0.109 0.000 1.209 60 H CB -1.098 28.588 29.762 -0.128 0.000 1.348 60 H HN 0.280 nan 8.280 nan 0.000 0.481 61 P HA -0.197 nan 4.420 nan 0.000 0.216 61 P C 1.690 178.826 177.300 -0.273 0.000 1.157 61 P CA 2.094 64.960 63.100 -0.390 0.000 0.880 61 P CB 0.009 31.361 31.700 -0.581 0.000 0.791 62 V N -0.548 119.271 119.914 -0.159 0.000 2.379 62 V HA -0.084 4.036 4.120 -0.001 0.000 0.243 62 V C 2.447 178.573 176.094 0.054 0.000 1.035 62 V CA 1.811 64.104 62.300 -0.012 0.000 1.035 62 V CB -1.744 30.113 31.823 0.057 0.000 0.673 62 V HN 0.064 nan 8.190 nan 0.000 0.457 63 A N 0.077 122.917 122.820 0.033 0.000 1.940 63 A HA -0.299 4.020 4.320 -0.001 0.000 0.219 63 A C 2.287 179.883 177.584 0.020 0.000 1.176 63 A CA 2.330 54.438 52.037 0.119 0.000 0.631 63 A CB -0.566 18.497 19.000 0.105 0.000 0.814 63 A HN 0.514 nan 8.150 nan 0.000 0.446 64 K N -0.045 120.239 120.400 -0.194 0.000 2.113 64 K HA -0.197 4.122 4.320 -0.001 0.000 0.208 64 K C 1.895 178.351 176.600 -0.239 0.000 1.047 64 K CA 1.821 57.935 56.287 -0.289 0.000 0.928 64 K CB -0.158 32.011 32.500 -0.552 0.000 0.716 64 K HN 0.498 nan 8.250 nan 0.000 0.446 65 K N -0.785 119.442 120.400 -0.290 0.000 2.209 65 K HA -0.152 4.167 4.320 -0.001 0.000 0.204 65 K C 0.878 177.083 176.600 -0.659 0.000 1.048 65 K CA 1.233 57.216 56.287 -0.507 0.000 0.940 65 K CB 0.047 32.107 32.500 -0.733 0.000 0.729 65 K HN 0.271 nan 8.250 nan 0.000 0.451 66 Y N -0.101 120.181 120.300 -0.030 0.000 2.584 66 Y HA 0.275 4.824 4.550 -0.001 0.000 0.254 66 Y C 0.064 175.963 175.900 -0.001 0.000 1.177 66 Y CA -0.274 57.842 58.100 0.027 0.000 1.216 66 Y CB 0.524 39.037 38.460 0.088 0.000 1.172 66 Y HN -0.161 nan 8.280 nan 0.000 0.529 67 L N 2.416 123.607 121.223 -0.053 0.000 2.325 67 L HA 0.447 4.786 4.340 -0.001 0.000 0.281 67 L C -0.373 176.401 176.870 -0.159 0.000 1.004 67 L CA -0.675 54.035 54.840 -0.216 0.000 0.823 67 L CB 1.735 43.630 42.059 -0.273 0.000 1.236 67 L HN 0.090 nan 8.230 nan 0.000 0.415 68 K N 3.259 123.571 120.400 -0.146 0.000 2.378 68 K HA 0.650 4.970 4.320 -0.001 0.000 0.244 68 K C -1.242 175.300 176.600 -0.095 0.000 1.039 68 K CA -0.948 55.280 56.287 -0.099 0.000 0.863 68 K CB 2.370 34.834 32.500 -0.060 0.000 1.326 68 K HN 0.221 nan 8.250 nan 0.000 0.460 69 I N 2.137 122.666 120.570 -0.069 0.000 2.330 69 I HA 0.119 4.289 4.170 -0.001 0.000 0.289 69 I C 0.955 177.048 176.117 -0.040 0.000 1.001 69 I CA -0.084 61.181 61.300 -0.058 0.000 1.193 69 I CB 1.135 39.104 38.000 -0.052 0.000 1.345 69 I HN 1.006 nan 8.210 nan 0.000 0.461 70 E N 3.653 123.833 120.200 -0.033 0.000 2.358 70 E HA -0.143 4.207 4.350 -0.001 0.000 0.195 70 E C 0.194 176.784 176.600 -0.017 0.000 1.010 70 E CA 1.496 57.886 56.400 -0.018 0.000 0.856 70 E CB 0.533 30.228 29.700 -0.009 0.000 0.795 70 E HN 0.889 nan 8.360 nan 0.000 0.504 71 D N -4.386 116.000 120.400 -0.023 0.000 1.502 71 D HA -0.019 4.621 4.640 -0.001 0.000 0.842 71 D C 0.962 177.247 176.300 -0.025 0.000 0.381 71 D CA 0.467 54.454 54.000 -0.021 0.000 1.367 71 D CB -0.657 40.134 40.800 -0.015 0.000 0.980 71 D HN 0.100 nan 8.370 nan 0.000 0.382 72 G N -0.221 108.562 108.800 -0.028 0.000 3.912 72 G HA2 0.196 4.155 3.960 -0.001 0.000 0.203 72 G HA3 0.196 4.155 3.960 -0.001 0.000 0.203 72 G C -0.009 174.867 174.900 -0.039 0.000 1.112 72 G CA -0.094 44.986 45.100 -0.032 0.000 0.871 72 G HN 0.374 nan 8.290 nan 0.000 0.549 73 K N 1.059 121.436 120.400 -0.039 0.000 2.280 73 K HA 0.567 4.887 4.320 -0.001 0.000 0.234 73 K C -0.700 175.857 176.600 -0.072 0.000 1.028 73 K CA -0.806 55.452 56.287 -0.047 0.000 0.882 73 K CB 1.195 33.678 32.500 -0.029 0.000 1.194 73 K HN 0.172 nan 8.250 nan 0.000 0.458 74 K N 1.296 121.638 120.400 -0.097 0.000 2.248 74 K HA 0.417 4.737 4.320 -0.001 0.000 0.281 74 K C -0.406 176.084 176.600 -0.183 0.000 1.054 74 K CA -0.702 55.480 56.287 -0.176 0.000 0.903 74 K CB 0.554 32.912 32.500 -0.238 0.000 1.077 74 K HN 0.329 nan 8.250 nan 0.000 0.474 75 I N 4.062 124.519 120.570 -0.189 0.000 2.389 75 I HA 0.285 4.454 4.170 -0.001 0.000 0.288 75 I C -0.645 175.398 176.117 -0.123 0.000 0.999 75 I CA -1.052 60.194 61.300 -0.091 0.000 1.129 75 I CB 0.760 38.752 38.000 -0.013 0.000 1.288 75 I HN 0.570 nan 8.210 nan 0.000 0.444 76 F N 6.951 126.961 119.950 0.099 0.000 2.427 76 F HA 0.459 4.985 4.527 -0.001 0.000 0.352 76 F C 0.816 176.677 175.800 0.102 0.000 1.100 76 F CA -0.303 57.758 58.000 0.101 0.000 1.191 76 F CB 0.790 39.872 39.000 0.136 0.000 1.128 76 F HN 0.304 nan 8.300 nan 0.000 0.533 77 I N 0.059 120.802 120.570 0.289 0.000 2.892 77 I HA 0.504 4.673 4.170 -0.001 0.000 0.306 77 I C -0.359 175.912 176.117 0.257 0.000 1.078 77 I CA -1.247 60.182 61.300 0.215 0.000 1.032 77 I CB 1.983 40.064 38.000 0.135 0.000 1.229 77 I HN 0.510 nan 8.210 nan 0.000 0.435 78 N N 3.526 122.338 118.700 0.187 0.000 2.705 78 N HA -0.156 4.583 4.740 -0.001 0.000 0.255 78 N C 0.518 176.077 175.510 0.081 0.000 1.008 78 N CA 0.621 53.780 53.050 0.180 0.000 0.742 78 N CB -0.498 38.152 38.487 0.272 0.000 0.906 78 N HN 0.678 nan 8.380 nan 0.000 0.541 79 M N -0.277 119.297 119.600 -0.043 0.000 2.659 79 M HA 0.017 4.496 4.480 -0.001 0.000 0.243 79 M C 1.623 177.847 176.300 -0.127 0.000 1.111 79 M CA 0.655 55.800 55.300 -0.258 0.000 1.070 79 M CB -0.355 31.848 32.600 -0.661 0.000 1.525 79 M HN 0.221 nan 8.290 nan 0.000 0.517 80 E N -0.048 120.137 120.200 -0.025 0.000 2.268 80 E HA -0.142 4.207 4.350 -0.001 0.000 0.195 80 E C 1.745 178.359 176.600 0.022 0.000 0.995 80 E CA 0.673 57.080 56.400 0.012 0.000 0.836 80 E CB 0.308 30.029 29.700 0.035 0.000 0.763 80 E HN 0.334 nan 8.360 nan 0.000 0.491 81 K N -0.647 119.742 120.400 -0.018 0.000 2.344 81 K HA 0.084 4.403 4.320 -0.001 0.000 0.200 81 K C 2.048 178.488 176.600 -0.267 0.000 1.132 81 K CA 0.669 56.952 56.287 -0.008 0.000 0.935 81 K CB 0.053 32.617 32.500 0.105 0.000 1.089 81 K HN 0.112 nan 8.250 nan 0.000 0.496 82 G N 0.708 109.054 108.800 -0.757 0.000 2.422 82 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.218 82 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.218 82 G C 1.504 176.037 174.900 -0.612 0.000 1.146 82 G CA 0.467 44.699 45.100 -1.446 0.000 0.769 82 G HN 0.200 nan 8.290 nan 0.000 0.547 83 F N 0.069 119.753 119.950 -0.444 0.000 2.075 83 F HA -0.042 4.485 4.527 -0.001 0.000 0.297 83 F C 2.426 178.182 175.800 -0.073 0.000 1.113 83 F CA 1.881 59.724 58.000 -0.261 0.000 1.218 83 F CB -0.165 38.737 39.000 -0.164 0.000 0.984 83 F HN 0.295 nan 8.300 nan 0.000 0.472 84 W N 1.583 122.932 121.300 0.082 0.000 2.355 84 W HA -0.198 4.462 4.660 -0.001 0.000 0.309 84 W C 1.953 178.457 176.519 -0.025 0.000 1.206 84 W CA 1.812 59.192 57.345 0.058 0.000 1.284 84 W CB -0.374 29.118 29.460 0.053 0.000 1.145 84 W HN 0.123 nan 8.180 nan 0.000 0.502 85 E N 0.605 120.604 120.200 -0.335 0.000 2.118 85 E HA -0.256 4.094 4.350 -0.001 0.000 0.195 85 E C 2.071 178.461 176.600 -0.350 0.000 0.992 85 E CA 1.807 57.957 56.400 -0.416 0.000 0.804 85 E CB -0.443 29.174 29.700 -0.139 0.000 0.741 85 E HN 0.431 nan 8.360 nan 0.000 0.458 86 I N 0.935 121.324 120.570 -0.302 0.000 2.286 86 I HA -0.239 3.931 4.170 -0.001 0.000 0.245 86 I C 2.605 178.568 176.117 -0.257 0.000 1.104 86 I CA 0.880 62.043 61.300 -0.229 0.000 1.397 86 I CB -0.276 37.575 38.000 -0.249 0.000 1.072 86 I HN 0.095 nan 8.210 nan 0.000 0.417 87 Q N 0.557 120.163 119.800 -0.323 0.000 2.061 87 Q HA -0.273 4.066 4.340 -0.001 0.000 0.204 87 Q C 2.377 178.196 176.000 -0.302 0.000 0.984 87 Q CA 1.757 57.429 55.803 -0.217 0.000 0.846 87 Q CB -0.214 28.528 28.738 0.006 0.000 0.902 87 Q HN 0.387 nan 8.270 nan 0.000 0.421 88 R N 0.107 120.193 120.500 -0.691 0.000 2.083 88 R HA -0.176 4.163 4.340 -0.001 0.000 0.237 88 R C 2.172 178.318 176.300 -0.257 0.000 1.137 88 R CA 1.361 57.039 56.100 -0.703 0.000 0.951 88 R CB -0.266 29.356 30.300 -1.131 0.000 0.851 88 R HN 0.246 nan 8.270 nan 0.000 0.434 89 A N 0.751 123.479 122.820 -0.155 0.000 1.877 89 A HA -0.176 4.144 4.320 -0.001 0.000 0.216 89 A C 2.147 179.790 177.584 0.097 0.000 1.186 89 A CA 1.525 53.625 52.037 0.106 0.000 0.620 89 A CB -0.372 18.716 19.000 0.147 0.000 0.822 89 A HN 0.279 nan 8.150 nan 0.000 0.443 90 M N -0.672 118.916 119.600 -0.019 0.000 2.175 90 M HA -0.075 4.404 4.480 -0.001 0.000 0.264 90 M C 2.146 178.304 176.300 -0.236 0.000 1.063 90 M CA 1.410 56.659 55.300 -0.084 0.000 1.119 90 M CB -1.228 31.330 32.600 -0.069 0.000 1.377 90 M HN 0.405 nan 8.290 nan 0.000 0.415 91 R N -0.469 119.936 120.500 -0.159 0.000 2.096 91 R HA -0.083 4.256 4.340 -0.001 0.000 0.235 91 R C 2.368 178.611 176.300 -0.096 0.000 1.127 91 R CA 1.187 57.221 56.100 -0.111 0.000 0.968 91 R CB -0.207 30.092 30.300 -0.002 0.000 0.861 91 R HN 0.364 nan 8.270 nan 0.000 0.440 92 R N -0.485 119.970 120.500 -0.075 0.000 2.073 92 R HA -0.137 4.202 4.340 -0.001 0.000 0.234 92 R C 2.071 178.236 176.300 -0.225 0.000 1.134 92 R CA 1.525 57.584 56.100 -0.069 0.000 0.952 92 R CB -0.411 29.925 30.300 0.061 0.000 0.850 92 R HN 0.138 nan 8.270 nan 0.000 0.433 93 F N 2.149 121.696 119.950 -0.672 0.000 2.102 93 F HA -0.199 4.327 4.527 -0.002 0.000 0.298 93 F C 2.018 177.550 175.800 -0.448 0.000 1.105 93 F CA 1.633 59.114 58.000 -0.866 0.000 1.239 93 F CB -0.680 37.809 39.000 -0.852 0.000 0.991 93 F HN -0.040 nan 8.300 nan 0.000 0.474 94 N N 0.474 119.006 118.700 -0.279 0.000 2.104 94 N HA -0.217 4.523 4.740 -0.001 0.000 0.190 94 N C 1.707 177.127 175.510 -0.149 0.000 1.024 94 N CA 1.809 54.750 53.050 -0.182 0.000 0.853 94 N CB -0.544 37.859 38.487 -0.139 0.000 1.008 94 N HN 0.381 nan 8.380 nan 0.000 0.424 95 N N -0.195 118.440 118.700 -0.108 0.000 2.084 95 N HA -0.111 4.629 4.740 -0.001 0.000 0.190 95 N C 1.739 177.216 175.510 -0.054 0.000 1.030 95 N CA 1.303 54.327 53.050 -0.043 0.000 0.849 95 N CB -0.114 38.370 38.487 -0.005 0.000 1.012 95 N HN 0.303 nan 8.380 nan 0.000 0.423 96 I N 1.258 121.770 120.570 -0.097 0.000 2.208 96 I HA -0.271 3.899 4.170 -0.001 0.000 0.245 96 I C 2.139 178.192 176.117 -0.108 0.000 1.097 96 I CA 1.079 62.352 61.300 -0.045 0.000 1.363 96 I CB -0.167 37.792 38.000 -0.068 0.000 1.051 96 I HN 0.131 nan 8.210 nan 0.000 0.413 97 I N 0.439 120.826 120.570 -0.306 0.000 2.202 97 I HA -0.279 3.890 4.170 -0.001 0.000 0.242 97 I C 2.413 178.453 176.117 -0.127 0.000 1.091 97 I CA 1.557 62.665 61.300 -0.320 0.000 1.368 97 I CB -0.202 37.412 38.000 -0.643 0.000 1.058 97 I HN 0.130 nan 8.210 nan 0.000 0.410 98 I N 0.479 121.000 120.570 -0.082 0.000 2.315 98 I HA -0.275 3.894 4.170 -0.001 0.000 0.248 98 I C 1.985 178.119 176.117 0.028 0.000 1.117 98 I CA 1.195 62.493 61.300 -0.003 0.000 1.404 98 I CB -0.483 37.531 38.000 0.023 0.000 1.071 98 I HN 0.232 nan 8.210 nan 0.000 0.419 99 D N 0.528 120.946 120.400 0.030 0.000 2.144 99 D HA -0.134 4.506 4.640 -0.001 0.000 0.199 99 D C 2.210 178.563 176.300 0.088 0.000 0.984 99 D CA 1.523 55.558 54.000 0.058 0.000 0.834 99 D CB -0.217 40.622 40.800 0.065 0.000 0.955 99 D HN 0.287 nan 8.370 nan 0.000 0.465 100 T N 1.180 115.799 114.554 0.107 0.000 2.737 100 T HA -0.049 4.301 4.350 -0.001 0.000 0.265 100 T C 2.290 177.126 174.700 0.227 0.000 1.038 100 T CA 0.506 62.714 62.100 0.180 0.000 1.144 100 T CB -0.239 68.735 68.868 0.176 0.000 0.866 100 T HN 0.112 nan 8.240 nan 0.000 0.434 101 L N 0.864 122.167 121.223 0.133 0.000 2.017 101 L HA -0.132 4.208 4.340 -0.001 0.000 0.208 101 L C 3.026 179.994 176.870 0.163 0.000 1.073 101 L CA 1.162 56.083 54.840 0.135 0.000 0.745 101 L CB -0.598 41.498 42.059 0.062 0.000 0.894 101 L HN 0.182 nan 8.230 nan 0.000 0.432 102 Q N -0.159 119.707 119.800 0.111 0.000 2.226 102 Q HA -0.160 4.179 4.340 -0.001 0.000 0.204 102 Q C 2.455 178.501 176.000 0.077 0.000 0.975 102 Q CA 1.745 57.599 55.803 0.085 0.000 0.866 102 Q CB -0.259 28.514 28.738 0.057 0.000 0.915 102 Q HN 0.646 nan 8.270 nan 0.000 0.440 103 S N -1.045 114.706 115.700 0.085 0.000 2.507 103 S HA -0.107 4.362 4.470 -0.001 0.000 0.235 103 S C 1.101 175.613 174.600 -0.148 0.000 0.988 103 S CA 0.553 58.737 58.200 -0.026 0.000 0.944 103 S CB -0.209 62.962 63.200 -0.048 0.000 0.762 103 S HN 0.356 nan 8.310 nan 0.000 0.526 104 Y N 1.455 121.774 120.300 0.030 0.000 2.636 104 Y HA 0.289 4.838 4.550 -0.001 0.000 0.260 104 Y C -0.011 175.909 175.900 0.033 0.000 1.177 104 Y CA -0.626 57.494 58.100 0.032 0.000 1.209 104 Y CB 0.215 38.697 38.460 0.038 0.000 1.166 104 Y HN 0.119 nan 8.280 nan 0.000 0.531 105 D N 0.454 120.926 120.400 0.120 0.000 2.870 105 D HA -0.216 4.424 4.640 -0.001 0.000 0.228 105 D C -0.374 175.985 176.300 0.097 0.000 1.147 105 D CA 0.822 54.874 54.000 0.088 0.000 0.757 105 D CB -1.363 39.477 40.800 0.067 0.000 1.091 105 D HN 0.371 nan 8.370 nan 0.000 0.429 106 I N 1.597 122.235 120.570 0.113 0.000 2.312 106 I HA 0.123 4.293 4.170 -0.001 0.000 0.291 106 I C -1.439 174.718 176.117 0.067 0.000 1.031 106 I CA -1.764 59.589 61.300 0.088 0.000 1.293 106 I CB 1.118 39.170 38.000 0.088 0.000 1.403 106 I HN -0.272 nan 8.210 nan 0.000 0.484 107 P HA 0.047 nan 4.420 nan 0.000 0.237 107 P C -0.108 177.217 177.300 0.041 0.000 1.701 107 P CA -0.045 63.080 63.100 0.043 0.000 0.955 107 P CB -0.230 31.491 31.700 0.035 0.000 1.937 108 A N 1.626 124.474 122.820 0.047 0.000 2.371 108 A HA 0.489 4.808 4.320 -0.001 0.000 0.257 108 A C 0.439 178.053 177.584 0.050 0.000 1.089 108 A CA -0.238 51.828 52.037 0.049 0.000 0.794 108 A CB 0.500 19.531 19.000 0.051 0.000 1.029 108 A HN 0.329 nan 8.150 nan 0.000 0.488 109 V N -0.381 119.566 119.914 0.055 0.000 3.078 109 V HA 0.818 4.937 4.120 -0.001 0.000 0.311 109 V C 0.002 176.143 176.094 0.079 0.000 1.138 109 V CA -0.411 61.924 62.300 0.059 0.000 1.007 109 V CB 1.469 33.320 31.823 0.048 0.000 1.045 109 V HN 1.051 nan 8.190 nan 0.000 0.432 110 S N 2.851 118.604 115.700 0.088 0.000 2.499 110 S HA 0.703 5.172 4.470 -0.001 0.000 0.279 110 S C -0.538 174.136 174.600 0.124 0.000 1.219 110 S CA -0.594 57.680 58.200 0.124 0.000 1.062 110 S CB 0.240 63.521 63.200 0.135 0.000 0.978 110 S HN 0.637 nan 8.310 nan 0.000 0.489 111 I N 5.114 125.766 120.570 0.136 0.000 2.420 111 I HA 0.304 4.473 4.170 -0.001 0.000 0.282 111 I C 0.042 176.190 176.117 0.052 0.000 1.019 111 I CA -0.238 61.144 61.300 0.137 0.000 1.130 111 I CB 1.192 39.293 38.000 0.168 0.000 1.262 111 I HN 0.760 nan 8.210 nan 0.000 0.454 112 Q N 8.186 128.072 119.800 0.143 0.000 2.430 112 Q HA 0.347 4.687 4.340 -0.001 0.000 0.245 112 Q C -1.890 174.132 176.000 0.037 0.000 1.021 112 Q CA -1.528 54.315 55.803 0.067 0.000 0.867 112 Q CB 1.903 30.786 28.738 0.242 0.000 1.210 112 Q HN 0.298 nan 8.270 nan 0.000 0.487 113 P HA -0.244 nan 4.420 nan 0.000 0.216 113 P C 1.226 178.279 177.300 -0.412 0.000 1.153 113 P CA 1.849 64.564 63.100 -0.640 0.000 0.858 113 P CB 0.158 31.521 31.700 -0.561 0.000 0.789 114 S N -1.316 114.304 115.700 -0.132 0.000 2.423 114 S HA -0.186 4.284 4.470 -0.001 0.000 0.238 114 S C 1.925 176.640 174.600 0.192 0.000 1.028 114 S CA 1.902 60.138 58.200 0.060 0.000 1.000 114 S CB -1.594 61.654 63.200 0.080 0.000 0.797 114 S HN 0.076 nan 8.310 nan 0.000 0.487 115 S N 0.807 116.624 115.700 0.195 0.000 2.489 115 S HA 0.254 4.723 4.470 -0.001 0.000 0.228 115 S C 1.005 175.790 174.600 0.308 0.000 0.995 115 S CA 0.794 59.153 58.200 0.265 0.000 0.934 115 S CB -0.346 63.026 63.200 0.286 0.000 0.771 115 S HN 0.936 nan 8.310 nan 0.000 0.522 116 F N -2.241 117.683 119.950 -0.042 0.000 3.064 116 F HA 0.483 5.010 4.527 -0.001 0.000 0.384 116 F C -0.308 175.423 175.800 -0.114 0.000 1.083 116 F CA -0.593 57.367 58.000 -0.067 0.000 1.037 116 F CB 0.321 39.280 39.000 -0.068 0.000 1.322 116 F HN -0.236 nan 8.300 nan 0.000 0.535 117 V N 2.988 122.463 119.914 -0.732 0.000 2.607 117 V HA 0.546 4.665 4.120 -0.001 0.000 0.289 117 V C -0.079 175.882 176.094 -0.222 0.000 1.053 117 V CA -0.744 61.178 62.300 -0.629 0.000 0.996 117 V CB 1.637 32.916 31.823 -0.906 0.000 0.995 117 V HN 0.073 nan 8.190 nan 0.000 0.476 118 V N 4.929 124.770 119.914 -0.121 0.000 2.577 118 V HA 0.441 4.560 4.120 -0.001 0.000 0.303 118 V C -0.537 175.571 176.094 0.022 0.000 1.042 118 V CA -0.558 61.732 62.300 -0.017 0.000 0.872 118 V CB 1.611 33.421 31.823 -0.021 0.000 0.998 118 V HN 0.648 nan 8.190 nan 0.000 0.423 119 F N 2.644 122.552 119.950 -0.070 0.000 2.362 119 F HA 0.893 5.419 4.527 -0.001 0.000 0.311 119 F C 1.069 176.855 175.800 -0.024 0.000 1.161 119 F CA 1.489 59.464 58.000 -0.041 0.000 1.085 119 F CB 1.685 40.675 39.000 -0.018 0.000 1.311 119 F HN 0.829 nan 8.300 nan 0.000 0.524 120 G N 1.514 110.307 108.800 -0.011 0.000 2.341 120 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.196 120 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.196 120 G C -1.157 173.702 174.900 -0.068 0.000 1.231 120 G CA -0.506 44.605 45.100 0.018 0.000 1.155 120 G HN 0.776 nan 8.290 nan 0.000 0.529 121 D N 1.509 121.891 120.400 -0.030 0.000 2.376 121 D HA 0.373 5.012 4.640 -0.001 0.000 0.278 121 D C 0.482 176.748 176.300 -0.057 0.000 1.384 121 D CA 1.478 55.460 54.000 -0.031 0.000 1.033 121 D CB -0.426 40.367 40.800 -0.011 0.000 1.102 121 D HN 0.830 nan 8.370 nan 0.000 0.530 122 K N 2.686 123.036 120.400 -0.083 0.000 6.958 122 K HA -0.224 4.095 4.320 -0.001 0.000 0.778 122 K C -1.116 175.396 176.600 -0.147 0.000 2.415 122 K CA -0.341 55.896 56.287 -0.083 0.000 1.749 122 K CB -0.337 32.148 32.500 -0.025 0.000 2.102 122 K HN 0.508 nan 8.250 nan 0.000 0.285 123 L N 6.427 127.510 121.223 -0.234 0.000 2.513 123 L HA 0.197 4.537 4.340 -0.001 0.000 0.272 123 L C 0.002 176.761 176.870 -0.184 0.000 1.187 123 L CA 0.739 55.369 54.840 -0.350 0.000 0.895 123 L CB 0.347 42.087 42.059 -0.531 0.000 1.147 123 L HN 0.407 nan 8.230 nan 0.000 0.483 124 I N 7.179 127.670 120.570 -0.131 0.000 2.291 124 I HA 0.221 4.391 4.170 -0.001 0.000 0.290 124 I C -0.659 175.468 176.117 0.017 0.000 1.050 124 I CA 0.096 61.386 61.300 -0.015 0.000 1.245 124 I CB 0.026 38.024 38.000 -0.004 0.000 1.405 124 I HN 0.538 nan 8.210 nan 0.000 0.478 125 F N 6.026 125.915 119.950 -0.100 0.000 3.090 125 F HA 0.250 4.776 4.527 -0.001 0.000 0.381 125 F C -0.298 175.644 175.800 0.236 0.000 1.231 125 F CA -1.086 56.880 58.000 -0.057 0.000 1.177 125 F CB 0.832 39.570 39.000 -0.438 0.000 1.598 125 F HN 0.350 nan 8.300 nan 0.000 0.589 126 D N 3.571 124.379 120.400 0.681 0.000 2.401 126 D HA 0.043 4.683 4.640 -0.001 0.000 0.254 126 D C 1.039 177.672 176.300 0.554 0.000 1.192 126 D CA 0.415 54.707 54.000 0.487 0.000 0.885 126 D CB 1.577 42.558 40.800 0.303 0.000 1.147 126 D HN 0.607 nan 8.370 nan 0.000 0.478 127 T N -0.369 114.386 114.554 0.334 0.000 3.145 127 T HA 0.088 4.437 4.350 -0.001 0.000 0.255 127 T C 1.639 176.406 174.700 0.112 0.000 1.039 127 T CA -0.255 61.979 62.100 0.224 0.000 0.928 127 T CB 0.116 69.021 68.868 0.062 0.000 1.029 127 T HN 0.125 nan 8.240 nan 0.000 0.554 128 S N 2.104 117.858 115.700 0.091 0.000 2.359 128 S HA -0.061 4.409 4.470 -0.001 0.000 0.224 128 S C 2.547 177.158 174.600 0.020 0.000 1.035 128 S CA 1.330 59.553 58.200 0.039 0.000 1.018 128 S CB -0.771 62.445 63.200 0.027 0.000 0.876 128 S HN 0.800 nan 8.310 nan 0.000 0.448 129 A N 1.472 124.295 122.820 0.006 0.000 1.877 129 A HA -0.063 4.257 4.320 -0.001 0.000 0.216 129 A C 2.098 179.690 177.584 0.014 0.000 1.186 129 A CA 1.336 53.364 52.037 -0.016 0.000 0.620 129 A CB -0.784 18.171 19.000 -0.075 0.000 0.822 129 A HN 0.488 nan 8.150 nan 0.000 0.443 130 I N -0.500 120.101 120.570 0.052 0.000 2.208 130 I HA -0.305 3.865 4.170 -0.001 0.000 0.245 130 I C 2.488 178.620 176.117 0.024 0.000 1.097 130 I CA 1.674 63.009 61.300 0.058 0.000 1.363 130 I CB -0.336 37.724 38.000 0.100 0.000 1.051 130 I HN 0.331 nan 8.210 nan 0.000 0.413 131 K N 0.443 120.852 120.400 0.016 0.000 2.009 131 K HA -0.192 4.128 4.320 -0.001 0.000 0.210 131 K C 2.116 178.715 176.600 -0.002 0.000 1.049 131 K CA 1.286 57.572 56.287 -0.002 0.000 0.929 131 K CB -0.160 32.336 32.500 -0.006 0.000 0.714 131 K HN 0.219 nan 8.250 nan 0.000 0.440 132 E N 0.719 120.919 120.200 0.001 0.000 2.085 132 E HA -0.173 4.177 4.350 -0.001 0.000 0.194 132 E C 2.016 178.617 176.600 0.001 0.000 0.994 132 E CA 1.374 57.773 56.400 -0.001 0.000 0.801 132 E CB -0.149 29.549 29.700 -0.003 0.000 0.743 132 E HN 0.372 nan 8.360 nan 0.000 0.453 133 M N 0.116 119.719 119.600 0.005 0.000 2.117 133 M HA -0.143 4.337 4.480 -0.001 0.000 0.262 133 M C 2.402 178.706 176.300 0.006 0.000 1.065 133 M CA 1.189 56.495 55.300 0.009 0.000 1.114 133 M CB -0.326 32.284 32.600 0.017 0.000 1.361 133 M HN 0.044 nan 8.290 nan 0.000 0.408 134 L N -0.120 121.104 121.223 0.002 0.000 2.191 134 L HA -0.190 4.149 4.340 -0.001 0.000 0.212 134 L C 2.260 179.126 176.870 -0.008 0.000 1.103 134 L CA 1.175 56.011 54.840 -0.006 0.000 0.769 134 L CB -0.552 41.499 42.059 -0.014 0.000 0.908 134 L HN 0.280 nan 8.230 nan 0.000 0.438 135 K N -0.309 120.087 120.400 -0.006 0.000 2.288 135 K HA -0.047 4.272 4.320 -0.001 0.000 0.201 135 K C 1.606 178.205 176.600 -0.002 0.000 1.048 135 K CA 0.540 56.824 56.287 -0.005 0.000 0.956 135 K CB 0.137 32.634 32.500 -0.005 0.000 0.746 135 K HN 0.164 nan 8.250 nan 0.000 0.461 136 R N 0.340 120.840 120.500 0.001 0.000 2.317 136 R HA 0.114 4.454 4.340 -0.001 0.000 0.208 136 R C -0.091 176.213 176.300 0.006 0.000 0.914 136 R CA 0.024 56.127 56.100 0.004 0.000 1.060 136 R CB -0.850 29.453 30.300 0.006 0.000 1.015 136 R HN 0.300 nan 8.270 nan 0.000 0.498 137 N N 0.297 118.998 118.700 0.003 0.000 2.776 137 N HA -0.170 4.569 4.740 -0.001 0.000 0.250 137 N C -0.861 174.653 175.510 0.008 0.000 1.112 137 N CA 0.048 53.100 53.050 0.003 0.000 0.733 137 N CB -0.880 37.611 38.487 0.006 0.000 1.097 137 N HN 0.141 nan 8.380 nan 0.000 0.558 138 L N 0.487 121.716 121.223 0.010 0.000 2.421 138 L HA 0.446 4.786 4.340 -0.001 0.000 0.263 138 L C 0.670 177.550 176.870 0.016 0.000 1.122 138 L CA -0.643 54.207 54.840 0.017 0.000 0.804 138 L CB 1.237 43.308 42.059 0.019 0.000 1.150 138 L HN -0.177 nan 8.230 nan 0.000 0.457 139 V N 2.750 122.678 119.914 0.023 0.000 2.275 139 V HA 0.244 4.364 4.120 -0.001 0.000 0.272 139 V C -2.229 173.887 176.094 0.037 0.000 1.028 139 V CA -1.648 60.666 62.300 0.023 0.000 0.810 139 V CB 0.956 32.794 31.823 0.025 0.000 1.043 139 V HN 0.568 nan 8.190 nan 0.000 0.453 140 P HA 0.142 nan 4.420 nan 0.000 0.271 140 P C -0.562 176.779 177.300 0.069 0.000 1.220 140 P CA 0.122 63.258 63.100 0.060 0.000 0.768 140 P CB 0.791 32.530 31.700 0.065 0.000 0.848 141 V N 5.992 125.959 119.914 0.089 0.000 2.313 141 V HA 0.329 4.448 4.120 -0.001 0.000 0.278 141 V C 0.358 176.518 176.094 0.110 0.000 1.017 141 V CA -0.367 61.998 62.300 0.110 0.000 0.823 141 V CB 0.562 32.465 31.823 0.133 0.000 1.010 141 V HN 0.398 nan 8.190 nan 0.000 0.443 142 I N 5.311 125.915 120.570 0.057 0.000 2.498 142 I HA 0.639 4.809 4.170 -0.001 0.000 0.301 142 I C -0.068 175.940 176.117 -0.182 0.000 0.984 142 I CA -0.568 60.714 61.300 -0.031 0.000 1.204 142 I CB 1.619 39.656 38.000 0.061 0.000 1.362 142 I HN 0.839 nan 8.210 nan 0.000 0.471 143 H N 1.901 120.825 119.070 -0.244 0.000 2.946 143 H HA 0.708 5.263 4.556 -0.001 0.000 0.365 143 H C -0.174 175.035 175.328 -0.199 0.000 1.197 143 H CA -1.013 54.738 56.048 -0.495 0.000 1.131 143 H CB 0.738 30.062 29.762 -0.730 0.000 1.849 143 H HN 0.657 nan 8.280 nan 0.000 0.555 144 G N 0.337 109.164 108.800 0.045 0.000 2.491 144 G HA2 0.377 4.336 3.960 -0.001 0.000 0.238 144 G HA3 0.377 4.336 3.960 -0.001 0.000 0.238 144 G C -0.789 174.210 174.900 0.165 0.000 1.277 144 G CA 0.368 45.518 45.100 0.083 0.000 0.851 144 G HN 0.780 nan 8.290 nan 0.000 0.573 145 D N -0.466 119.956 120.400 0.038 0.000 2.671 145 D HA 0.260 4.899 4.640 -0.001 0.000 0.273 145 D C -1.048 175.181 176.300 -0.119 0.000 1.264 145 D CA -0.652 53.352 54.000 0.007 0.000 0.788 145 D CB 1.810 42.600 40.800 -0.016 0.000 1.324 145 D HN 0.295 nan 8.370 nan 0.000 0.424 146 I N 1.725 122.153 120.570 -0.237 0.000 2.472 146 I HA 0.518 4.688 4.170 -0.001 0.000 0.290 146 I C -0.498 175.411 176.117 -0.346 0.000 1.016 146 I CA -0.043 61.026 61.300 -0.384 0.000 1.348 146 I CB 0.842 38.420 38.000 -0.703 0.000 1.417 146 I HN 0.254 nan 8.210 nan 0.000 0.521 147 V N 6.082 125.895 119.914 -0.169 0.000 3.114 147 V HA 0.580 4.699 4.120 -0.001 0.000 0.308 147 V C -0.358 175.844 176.094 0.180 0.000 1.168 147 V CA -1.032 61.289 62.300 0.035 0.000 1.015 147 V CB 1.632 33.433 31.823 -0.037 0.000 1.050 147 V HN 0.572 nan 8.190 nan 0.000 0.433 148 I N 2.326 123.026 120.570 0.218 0.000 2.696 148 I HA 0.358 4.527 4.170 -0.001 0.000 0.284 148 I C -0.042 176.085 176.117 0.016 0.000 1.129 148 I CA 0.740 62.080 61.300 0.068 0.000 1.410 148 I CB 0.897 38.886 38.000 -0.019 0.000 1.399 148 I HN 0.922 nan 8.210 nan 0.000 0.579 149 D N 5.436 125.795 120.400 -0.068 0.000 2.469 149 D HA 0.049 4.688 4.640 -0.001 0.000 0.251 149 D C 0.715 176.992 176.300 -0.038 0.000 1.173 149 D CA -0.354 53.661 54.000 0.025 0.000 0.882 149 D CB 1.249 42.088 40.800 0.065 0.000 1.129 149 D HN 0.559 nan 8.370 nan 0.000 0.549 150 D N 3.328 123.721 120.400 -0.013 0.000 2.354 150 D HA -0.217 4.422 4.640 -0.001 0.000 0.216 150 D C 1.022 177.311 176.300 -0.019 0.000 0.970 150 D CA 0.951 54.932 54.000 -0.032 0.000 0.905 150 D CB 0.491 41.280 40.800 -0.018 0.000 0.903 150 D HN 0.436 nan 8.370 nan 0.000 0.508 151 K N -0.048 120.357 120.400 0.009 0.000 2.266 151 K HA 0.060 4.380 4.320 -0.001 0.000 0.209 151 K C 1.226 177.839 176.600 0.021 0.000 1.065 151 K CA -0.028 56.271 56.287 0.020 0.000 0.946 151 K CB 0.383 32.909 32.500 0.044 0.000 1.069 151 K HN -0.138 nan 8.250 nan 0.000 0.472 152 N N 0.253 118.979 118.700 0.044 0.000 2.314 152 N HA 0.077 4.816 4.740 -0.001 0.000 0.200 152 N C 0.819 176.349 175.510 0.034 0.000 1.135 152 N CA 0.897 53.987 53.050 0.066 0.000 0.835 152 N CB 1.227 39.784 38.487 0.116 0.000 0.989 152 N HN 0.569 nan 8.380 nan 0.000 0.478 153 G N 0.452 109.191 108.800 -0.102 0.000 3.444 153 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.222 153 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.222 153 G C -0.308 174.144 174.900 -0.748 0.000 1.358 153 G CA 0.367 45.233 45.100 -0.390 0.000 0.880 153 G HN 0.383 nan 8.290 nan 0.000 0.555 154 Y N -0.332 119.973 120.300 0.007 0.000 2.581 154 Y HA 0.878 5.427 4.550 -0.001 0.000 0.345 154 Y C 0.234 176.049 175.900 -0.142 0.000 1.036 154 Y CA -0.704 57.269 58.100 -0.211 0.000 1.042 154 Y CB 2.170 40.222 38.460 -0.680 0.000 1.289 154 Y HN 0.647 nan 8.280 nan 0.000 0.471 155 R N 0.856 121.302 120.500 -0.090 0.000 2.604 155 R HA 0.522 4.861 4.340 -0.001 0.000 0.261 155 R C -2.502 173.720 176.300 -0.130 0.000 1.080 155 R CA -0.450 55.639 56.100 -0.019 0.000 0.917 155 R CB 0.933 31.108 30.300 -0.207 0.000 1.252 155 R HN 0.730 nan 8.270 nan 0.000 0.456 156 I N 5.615 126.178 120.570 -0.011 0.000 2.281 156 I HA 0.318 4.488 4.170 -0.001 0.000 0.293 156 I C 0.465 176.489 176.117 -0.154 0.000 1.085 156 I CA -0.573 60.698 61.300 -0.048 0.000 1.257 156 I CB 0.773 38.821 38.000 0.081 0.000 1.430 156 I HN 0.567 nan 8.210 nan 0.000 0.489 157 I N 6.663 127.113 120.570 -0.200 0.000 2.556 157 I HA 0.064 4.233 4.170 -0.001 0.000 0.284 157 I C 0.790 176.891 176.117 -0.026 0.000 1.114 157 I CA 0.438 61.634 61.300 -0.174 0.000 1.418 157 I CB 0.686 38.640 38.000 -0.076 0.000 1.394 157 I HN 0.655 nan 8.210 nan 0.000 0.552 158 S N 4.610 120.338 115.700 0.047 0.000 2.739 158 S HA 0.494 4.964 4.470 -0.001 0.000 0.306 158 S C 1.054 175.730 174.600 0.126 0.000 1.115 158 S CA -0.193 58.063 58.200 0.093 0.000 0.985 158 S CB 1.450 64.721 63.200 0.119 0.000 1.133 158 S HN 0.795 nan 8.310 nan 0.000 0.541 159 G N 0.318 109.193 108.800 0.124 0.000 2.462 159 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.220 159 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.220 159 G C 0.772 175.771 174.900 0.166 0.000 1.121 159 G CA 0.756 45.934 45.100 0.130 0.000 0.758 159 G HN 0.778 nan 8.290 nan 0.000 0.559 160 D N 0.521 121.029 120.400 0.180 0.000 2.312 160 D HA -0.036 4.604 4.640 -0.001 0.000 0.211 160 D C 1.718 178.079 176.300 0.101 0.000 0.964 160 D CA 0.554 54.646 54.000 0.154 0.000 0.877 160 D CB 0.034 40.905 40.800 0.119 0.000 0.924 160 D HN 0.256 nan 8.370 nan 0.000 0.515 161 D N 0.182 120.691 120.400 0.182 0.000 2.149 161 D HA 0.024 4.664 4.640 -0.001 0.000 0.206 161 D C 2.395 178.821 176.300 0.210 0.000 0.967 161 D CA 0.193 54.333 54.000 0.232 0.000 0.848 161 D CB 0.251 41.277 40.800 0.376 0.000 0.998 161 D HN 0.231 nan 8.370 nan 0.000 0.474 162 I N 1.058 121.751 120.570 0.205 0.000 2.113 162 I HA -0.235 3.934 4.170 -0.001 0.000 0.238 162 I C 2.575 178.774 176.117 0.137 0.000 1.070 162 I CA 0.684 62.109 61.300 0.208 0.000 1.332 162 I CB -0.408 37.711 38.000 0.199 0.000 1.044 162 I HN -0.150 nan 8.210 nan 0.000 0.402 163 V N 1.980 121.948 119.914 0.090 0.000 2.231 163 V HA -0.225 3.895 4.120 -0.001 0.000 0.250 163 V C -0.109 175.989 176.094 0.006 0.000 1.058 163 V CA 2.601 64.908 62.300 0.012 0.000 1.022 163 V CB -2.334 29.462 31.823 -0.044 0.000 0.640 163 V HN 0.372 nan 8.190 nan 0.000 0.445 164 P HA -0.230 nan 4.420 nan 0.000 0.216 164 P C 1.650 178.950 177.300 0.000 0.000 1.153 164 P CA 1.919 65.037 63.100 0.030 0.000 0.848 164 P CB -0.233 31.494 31.700 0.046 0.000 0.787 165 Y N 1.339 121.598 120.300 -0.067 0.000 2.114 165 Y HA -0.209 4.340 4.550 -0.001 0.000 0.282 165 Y C 2.427 178.220 175.900 -0.179 0.000 1.165 165 Y CA 1.684 59.715 58.100 -0.115 0.000 1.148 165 Y CB -1.208 37.181 38.460 -0.120 0.000 0.972 165 Y HN -0.246 nan 8.280 nan 0.000 0.504 166 L N -0.496 120.608 121.223 -0.199 0.000 2.109 166 L HA -0.142 4.197 4.340 -0.001 0.000 0.207 166 L C 2.807 179.529 176.870 -0.246 0.000 1.086 166 L CA 0.880 55.543 54.840 -0.295 0.000 0.760 166 L CB -1.042 40.918 42.059 -0.164 0.000 0.910 166 L HN 0.345 nan 8.230 nan 0.000 0.437 167 A N 0.788 123.505 122.820 -0.172 0.000 1.883 167 A HA -0.296 4.024 4.320 -0.001 0.000 0.217 167 A C 2.060 179.543 177.584 -0.168 0.000 1.186 167 A CA 2.506 54.455 52.037 -0.146 0.000 0.624 167 A CB -0.752 18.185 19.000 -0.105 0.000 0.822 167 A HN 0.510 nan 8.150 nan 0.000 0.444 168 N N -0.671 117.909 118.700 -0.200 0.000 2.109 168 N HA -0.151 4.588 4.740 -0.001 0.000 0.188 168 N C 1.699 177.054 175.510 -0.259 0.000 1.034 168 N CA 1.681 54.609 53.050 -0.204 0.000 0.846 168 N CB -0.315 38.057 38.487 -0.191 0.000 1.010 168 N HN 0.351 nan 8.380 nan 0.000 0.425 169 E N 0.040 119.992 120.200 -0.413 0.000 2.160 169 E HA -0.064 4.286 4.350 -0.001 0.000 0.195 169 E C 1.085 177.525 176.600 -0.267 0.000 0.991 169 E CA 1.170 57.312 56.400 -0.429 0.000 0.810 169 E CB -0.151 29.093 29.700 -0.761 0.000 0.742 169 E HN 0.539 nan 8.360 nan 0.000 0.466 170 L N -0.238 120.847 121.223 -0.230 0.000 2.808 170 L HA 0.260 4.600 4.340 -0.001 0.000 0.246 170 L C -0.093 176.703 176.870 -0.125 0.000 1.153 170 L CA -0.171 54.577 54.840 -0.154 0.000 0.956 170 L CB 0.025 42.002 42.059 -0.137 0.000 1.270 170 L HN -0.035 nan 8.230 nan 0.000 0.528 171 K N 0.754 121.075 120.400 -0.133 0.000 3.278 171 K HA -0.189 4.131 4.320 -0.001 0.000 0.270 171 K C 0.366 176.907 176.600 -0.098 0.000 0.955 171 K CA 0.359 56.580 56.287 -0.109 0.000 0.723 171 K CB -1.398 31.048 32.500 -0.090 0.000 1.382 171 K HN 0.370 nan 8.250 nan 0.000 0.461 172 A N 1.018 123.773 122.820 -0.108 0.000 2.462 172 A HA 0.072 4.392 4.320 -0.001 0.000 0.243 172 A C 1.092 178.619 177.584 -0.095 0.000 1.076 172 A CA -0.140 51.837 52.037 -0.101 0.000 0.773 172 A CB 0.317 19.249 19.000 -0.113 0.000 1.010 172 A HN 0.336 nan 8.150 nan 0.000 0.493 173 D N 0.148 120.498 120.400 -0.085 0.000 2.183 173 D HA 0.068 4.707 4.640 -0.001 0.000 0.205 173 D C 0.022 176.262 176.300 -0.100 0.000 0.962 173 D CA 1.109 55.063 54.000 -0.076 0.000 0.849 173 D CB 0.078 40.847 40.800 -0.051 0.000 0.978 173 D HN 0.334 nan 8.370 nan 0.000 0.488 174 L N 0.936 122.089 121.223 -0.116 0.000 2.436 174 L HA 0.351 4.690 4.340 -0.001 0.000 0.268 174 L C -1.596 175.167 176.870 -0.178 0.000 0.974 174 L CA -0.610 54.128 54.840 -0.169 0.000 0.826 174 L CB 2.290 44.263 42.059 -0.143 0.000 1.291 174 L HN -0.262 nan 8.230 nan 0.000 0.406 175 I N 6.046 126.480 120.570 -0.226 0.000 2.354 175 I HA 0.430 4.599 4.170 -0.001 0.000 0.292 175 I C -0.644 175.340 176.117 -0.222 0.000 0.989 175 I CA -0.418 60.742 61.300 -0.233 0.000 1.188 175 I CB 1.522 39.404 38.000 -0.196 0.000 1.342 175 I HN 0.535 nan 8.210 nan 0.000 0.457 176 L N 6.998 128.096 121.223 -0.209 0.000 2.356 176 L HA 0.410 4.750 4.340 -0.001 0.000 0.277 176 L C -1.344 175.420 176.870 -0.176 0.000 0.996 176 L CA -0.780 54.076 54.840 0.026 0.000 0.822 176 L CB 1.870 44.070 42.059 0.234 0.000 1.256 176 L HN 0.376 nan 8.230 nan 0.000 0.413 177 Y N 2.016 122.305 120.300 -0.018 0.000 2.575 177 Y HA 0.505 5.054 4.550 -0.001 0.000 0.326 177 Y C 0.496 176.032 175.900 -0.606 0.000 0.979 177 Y CA -0.617 57.366 58.100 -0.194 0.000 1.286 177 Y CB 1.675 40.069 38.460 -0.110 0.000 1.093 177 Y HN 0.596 nan 8.280 nan 0.000 0.501 178 A N 2.774 125.328 122.820 -0.445 0.000 2.354 178 A HA 0.597 4.917 4.320 -0.001 0.000 0.281 178 A C 0.337 177.764 177.584 -0.262 0.000 1.174 178 A CA 0.056 51.711 52.037 -0.637 0.000 0.828 178 A CB 0.521 19.382 19.000 -0.231 0.000 1.099 178 A HN 0.617 nan 8.150 nan 0.000 0.516 179 T N -0.103 114.301 114.554 -0.251 0.000 2.669 179 T HA 0.444 4.793 4.350 -0.001 0.000 0.283 179 T C 0.019 174.691 174.700 -0.047 0.000 1.019 179 T CA 0.246 62.290 62.100 -0.094 0.000 1.039 179 T CB 1.156 69.980 68.868 -0.073 0.000 1.374 179 T HN 0.633 nan 8.240 nan 0.000 0.523 180 D N 0.584 120.974 120.400 -0.017 0.000 2.328 180 D HA 0.160 4.799 4.640 -0.001 0.000 0.221 180 D C 0.747 177.052 176.300 0.009 0.000 1.072 180 D CA 0.013 54.015 54.000 0.003 0.000 0.850 180 D CB -0.513 40.290 40.800 0.005 0.000 0.922 180 D HN 0.402 nan 8.370 nan 0.000 0.516 181 V N -3.361 116.555 119.914 0.004 0.000 2.960 181 V HA 0.402 4.522 4.120 -0.001 0.000 0.315 181 V C 0.440 176.554 176.094 0.033 0.000 1.087 181 V CA -0.878 61.431 62.300 0.014 0.000 0.982 181 V CB 2.136 33.962 31.823 0.005 0.000 1.039 181 V HN -0.274 nan 8.190 nan 0.000 0.437 182 D N 1.542 121.967 120.400 0.041 0.000 2.392 182 D HA 0.338 4.978 4.640 -0.001 0.000 0.228 182 D C 0.826 177.170 176.300 0.074 0.000 1.003 182 D CA 1.752 55.790 54.000 0.064 0.000 0.917 182 D CB 0.502 41.329 40.800 0.045 0.000 0.890 182 D HN 1.176 nan 8.370 nan 0.000 0.532 183 G N -0.834 107.997 108.800 0.052 0.000 2.339 183 G HA2 -0.019 3.940 3.960 -0.001 0.000 0.275 183 G HA3 -0.019 3.940 3.960 -0.001 0.000 0.275 183 G C -1.289 173.621 174.900 0.015 0.000 1.323 183 G CA -0.766 44.367 45.100 0.054 0.000 0.927 183 G HN -0.034 nan 8.290 nan 0.000 0.486 184 V N 1.392 121.310 119.914 0.006 0.000 2.439 184 V HA 0.361 4.480 4.120 -0.001 0.000 0.271 184 V C 0.629 176.703 176.094 -0.034 0.000 1.040 184 V CA 0.037 62.325 62.300 -0.021 0.000 1.002 184 V CB 0.520 32.325 31.823 -0.030 0.000 1.000 184 V HN 0.523 nan 8.190 nan 0.000 0.477 185 L N 6.532 127.737 121.223 -0.030 0.000 2.265 185 L HA 0.501 4.840 4.340 -0.001 0.000 0.288 185 L C -0.440 176.371 176.870 -0.098 0.000 1.058 185 L CA -0.342 54.473 54.840 -0.042 0.000 0.809 185 L CB 1.031 43.086 42.059 -0.006 0.000 1.179 185 L HN 0.405 nan 8.230 nan 0.000 0.429 186 I N 3.496 123.951 120.570 -0.192 0.000 2.382 186 I HA 0.217 4.386 4.170 -0.001 0.000 0.286 186 I C -0.069 175.898 176.117 -0.251 0.000 1.002 186 I CA -0.236 60.784 61.300 -0.467 0.000 1.135 186 I CB 1.317 38.993 38.000 -0.541 0.000 1.288 186 I HN 0.647 nan 8.210 nan 0.000 0.448 187 D N 4.896 125.250 120.400 -0.078 0.000 2.723 187 D HA -0.270 4.369 4.640 -0.001 0.000 0.236 187 D C 0.853 177.169 176.300 0.027 0.000 1.138 187 D CA 1.095 55.135 54.000 0.065 0.000 0.676 187 D CB -1.067 39.751 40.800 0.029 0.000 1.069 187 D HN 0.989 nan 8.370 nan 0.000 0.430 188 N N -0.942 117.777 118.700 0.031 0.000 2.741 188 N HA -0.274 4.465 4.740 -0.001 0.000 0.251 188 N C -0.364 175.145 175.510 -0.002 0.000 1.112 188 N CA 1.382 54.443 53.050 0.018 0.000 0.750 188 N CB -0.274 38.227 38.487 0.024 0.000 1.119 188 N HN 0.471 nan 8.380 nan 0.000 0.561 189 K N 0.858 121.244 120.400 -0.024 0.000 2.443 189 K HA 0.422 4.741 4.320 -0.001 0.000 0.252 189 K C -2.812 173.766 176.600 -0.037 0.000 0.933 189 K CA -1.858 54.414 56.287 -0.026 0.000 0.792 189 K CB 1.916 34.398 32.500 -0.030 0.000 1.185 189 K HN -0.121 nan 8.250 nan 0.000 0.425 190 P HA 0.098 nan 4.420 nan 0.000 0.276 190 P C -0.118 177.169 177.300 -0.022 0.000 1.253 190 P CA -0.190 62.902 63.100 -0.014 0.000 0.766 190 P CB 0.232 31.935 31.700 0.006 0.000 0.845 191 I N 0.460 121.012 120.570 -0.030 0.000 2.474 191 I HA 0.229 4.398 4.170 -0.001 0.000 0.287 191 I C 1.555 177.669 176.117 -0.006 0.000 1.048 191 I CA -0.692 60.590 61.300 -0.030 0.000 1.383 191 I CB 1.046 39.017 38.000 -0.048 0.000 1.412 191 I HN 0.314 nan 8.210 nan 0.000 0.531 192 K N 5.128 125.525 120.400 -0.006 0.000 2.057 192 K HA -0.051 4.269 4.320 -0.001 0.000 0.207 192 K C 0.855 177.467 176.600 0.020 0.000 1.049 192 K CA 1.215 57.502 56.287 0.000 0.000 0.931 192 K CB 0.272 32.768 32.500 -0.007 0.000 0.714 192 K HN 0.825 nan 8.250 nan 0.000 0.440 193 R N -0.384 120.130 120.500 0.024 0.000 2.710 193 R HA 0.377 4.716 4.340 -0.001 0.000 0.270 193 R C -1.740 174.579 176.300 0.032 0.000 1.021 193 R CA -0.638 55.490 56.100 0.047 0.000 0.889 193 R CB 1.302 31.633 30.300 0.051 0.000 1.243 193 R HN 0.051 nan 8.270 nan 0.000 0.464 194 I N 3.412 124.008 120.570 0.044 0.000 2.476 194 I HA 0.306 4.475 4.170 -0.001 0.000 0.281 194 I C -0.816 175.310 176.117 0.015 0.000 1.040 194 I CA -0.674 60.635 61.300 0.014 0.000 1.094 194 I CB 1.761 39.761 38.000 -0.000 0.000 1.219 194 I HN 0.569 nan 8.210 nan 0.000 0.450 195 D N 4.607 125.010 120.400 0.005 0.000 2.624 195 D HA 0.244 4.884 4.640 -0.001 0.000 0.257 195 D C 0.820 177.090 176.300 -0.051 0.000 1.167 195 D CA -0.502 53.503 54.000 0.008 0.000 1.086 195 D CB 0.943 41.768 40.800 0.042 0.000 1.210 195 D HN 0.449 nan 8.370 nan 0.000 0.631 196 K N -0.177 120.206 120.400 -0.029 0.000 2.504 196 K HA -0.002 4.318 4.320 -0.001 0.000 0.195 196 K C 0.612 177.205 176.600 -0.013 0.000 1.036 196 K CA 0.886 57.141 56.287 -0.054 0.000 0.984 196 K CB 0.004 32.517 32.500 0.022 0.000 0.788 196 K HN 0.079 nan 8.250 nan 0.000 0.488 197 N N 2.392 121.095 118.700 0.005 0.000 2.255 197 N HA -0.133 4.606 4.740 -0.001 0.000 0.192 197 N C 1.273 176.804 175.510 0.034 0.000 1.049 197 N CA 1.573 54.633 53.050 0.018 0.000 0.886 197 N CB -0.510 37.988 38.487 0.019 0.000 1.064 197 N HN 0.507 nan 8.380 nan 0.000 0.457 198 N N 1.094 119.809 118.700 0.024 0.000 2.550 198 N HA -0.036 4.703 4.740 -0.001 0.000 0.186 198 N C 1.590 177.114 175.510 0.023 0.000 1.110 198 N CA 0.033 53.100 53.050 0.027 0.000 0.912 198 N CB -0.029 38.461 38.487 0.004 0.000 0.968 198 N HN 0.252 nan 8.380 nan 0.000 0.448 199 I N 0.494 121.069 120.570 0.010 0.000 2.194 199 I HA -0.361 3.808 4.170 -0.001 0.000 0.246 199 I C 2.240 178.377 176.117 0.034 0.000 1.093 199 I CA 1.437 62.729 61.300 -0.013 0.000 1.355 199 I CB -0.253 37.703 38.000 -0.074 0.000 1.046 199 I HN 0.115 nan 8.210 nan 0.000 0.413 200 Y N 2.077 122.352 120.300 -0.041 0.000 2.081 200 Y HA -0.320 4.229 4.550 -0.001 0.000 0.280 200 Y C 2.433 178.331 175.900 -0.003 0.000 1.163 200 Y CA 2.138 60.225 58.100 -0.022 0.000 1.135 200 Y CB -0.343 38.108 38.460 -0.016 0.000 0.970 200 Y HN 0.116 nan 8.280 nan 0.000 0.498 201 K N -0.318 120.067 120.400 -0.025 0.000 2.217 201 K HA -0.063 4.256 4.320 -0.001 0.000 0.202 201 K C 2.053 178.616 176.600 -0.062 0.000 1.051 201 K CA 1.462 57.695 56.287 -0.089 0.000 0.952 201 K CB -0.142 32.369 32.500 0.018 0.000 0.736 201 K HN 0.389 nan 8.250 nan 0.000 0.453 202 I N 0.969 121.512 120.570 -0.046 0.000 2.353 202 I HA -0.229 3.940 4.170 -0.001 0.000 0.248 202 I C 1.959 178.073 176.117 -0.005 0.000 1.119 202 I CA 0.685 61.963 61.300 -0.037 0.000 1.417 202 I CB -0.114 37.853 38.000 -0.054 0.000 1.078 202 I HN 0.115 nan 8.210 nan 0.000 0.421 203 L N 0.670 121.862 121.223 -0.050 0.000 2.141 203 L HA -0.187 4.153 4.340 -0.001 0.000 0.209 203 L C 2.293 179.130 176.870 -0.055 0.000 1.094 203 L CA 1.620 56.431 54.840 -0.048 0.000 0.763 203 L CB -1.489 40.529 42.059 -0.067 0.000 0.908 203 L HN 0.422 nan 8.230 nan 0.000 0.437 204 N N -0.414 118.220 118.700 -0.110 0.000 2.250 204 N HA -0.239 4.501 4.740 -0.001 0.000 0.181 204 N C 2.008 177.506 175.510 -0.021 0.000 1.017 204 N CA 0.852 53.839 53.050 -0.105 0.000 0.866 204 N CB -0.009 38.368 38.487 -0.185 0.000 0.985 204 N HN 0.289 nan 8.380 nan 0.000 0.429 205 Y N 1.561 121.804 120.300 -0.096 0.000 2.181 205 Y HA -0.003 4.546 4.550 -0.001 0.000 0.288 205 Y C 0.988 176.856 175.900 -0.052 0.000 1.146 205 Y CA 1.074 59.136 58.100 -0.064 0.000 1.164 205 Y CB -0.223 38.205 38.460 -0.054 0.000 0.982 205 Y HN -0.044 nan 8.280 nan 0.000 0.515 218 M N 1.148 120.744 119.600 -0.006 0.000 2.260 218 M HA 0.007 4.486 4.480 -0.001 0.000 0.261 218 M C 2.035 178.322 176.300 -0.023 0.000 1.066 218 M CA 1.330 56.602 55.300 -0.047 0.000 1.082 218 M CB -0.742 31.835 32.600 -0.038 0.000 1.388 218 M HN 0.372 nan 8.290 nan 0.000 0.419 219 K N -0.383 120.034 120.400 0.029 0.000 1.973 219 K HA -0.202 4.117 4.320 -0.001 0.000 0.210 219 K C 2.093 178.745 176.600 0.087 0.000 1.045 219 K CA 1.243 57.558 56.287 0.047 0.000 0.937 219 K CB -0.388 32.148 32.500 0.059 0.000 0.721 219 K HN 0.150 nan 8.250 nan 0.000 0.438 220 Y N 2.020 122.311 120.300 -0.015 0.000 2.298 220 Y HA -0.258 4.291 4.550 -0.001 0.000 0.287 220 Y C 2.052 177.952 175.900 -0.001 0.000 1.164 220 Y CA 1.820 59.922 58.100 0.004 0.000 1.229 220 Y CB -0.085 38.383 38.460 0.012 0.000 0.977 220 Y HN 0.083 nan 8.280 nan 0.000 0.538 221 K N -0.056 120.298 120.400 -0.078 0.000 2.021 221 K HA -0.051 4.268 4.320 -0.001 0.000 0.205 221 K C 2.002 178.504 176.600 -0.164 0.000 1.047 221 K CA 1.505 57.666 56.287 -0.210 0.000 0.943 221 K CB -0.285 32.047 32.500 -0.280 0.000 0.725 221 K HN 0.364 nan 8.250 nan 0.000 0.439 222 I N 1.435 121.940 120.570 -0.108 0.000 2.614 222 I HA -0.193 3.977 4.170 -0.001 0.000 0.258 222 I C 2.063 178.154 176.117 -0.044 0.000 1.189 222 I CA 0.667 61.926 61.300 -0.069 0.000 1.462 222 I CB -0.135 37.832 38.000 -0.056 0.000 1.092 222 I HN 0.241 nan 8.210 nan 0.000 0.442 223 E N 0.937 121.116 120.200 -0.036 0.000 2.007 223 E HA -0.192 4.157 4.350 -0.001 0.000 0.194 223 E C 2.259 178.855 176.600 -0.007 0.000 0.999 223 E CA 1.509 57.904 56.400 -0.007 0.000 0.811 223 E CB -0.287 29.439 29.700 0.043 0.000 0.762 223 E HN 0.493 nan 8.360 nan 0.000 0.450 224 M N 0.380 119.942 119.600 -0.064 0.000 2.296 224 M HA -0.035 4.445 4.480 -0.001 0.000 0.265 224 M C 2.438 178.755 176.300 0.027 0.000 1.064 224 M CA 0.766 56.044 55.300 -0.038 0.000 1.109 224 M CB -0.142 32.379 32.600 -0.133 0.000 1.396 224 M HN 0.048 nan 8.290 nan 0.000 0.430 225 I N 0.259 120.852 120.570 0.038 0.000 2.756 225 I HA -0.243 3.926 4.170 -0.001 0.000 0.262 225 I C 2.386 178.623 176.117 0.200 0.000 1.225 225 I CA 1.124 62.487 61.300 0.104 0.000 1.472 225 I CB -0.088 37.979 38.000 0.112 0.000 1.094 225 I HN 0.205 nan 8.210 nan 0.000 0.454 226 R N 1.354 121.959 120.500 0.174 0.000 2.090 226 R HA -0.080 4.260 4.340 -0.001 0.000 0.219 226 R C 2.148 178.676 176.300 0.381 0.000 1.100 226 R CA 1.298 57.568 56.100 0.282 0.000 0.991 226 R CB -0.361 29.924 30.300 -0.025 0.000 0.893 226 R HN 0.125 nan 8.270 nan 0.000 0.443 227 K N -0.202 120.307 120.400 0.182 0.000 2.555 227 K HA 0.038 4.357 4.320 -0.001 0.000 0.193 227 K C 0.062 176.718 176.600 0.093 0.000 1.032 227 K CA 1.100 57.468 56.287 0.135 0.000 1.004 227 K CB 0.015 32.563 32.500 0.081 0.000 0.804 227 K HN 0.363 nan 8.250 nan 0.000 0.496 228 N N 0.109 118.864 118.700 0.091 0.000 2.184 228 N HA -0.013 4.726 4.740 -0.001 0.000 0.234 228 N C -1.003 174.473 175.510 -0.056 0.000 1.282 228 N CA -0.105 52.948 53.050 0.005 0.000 0.877 228 N CB 0.752 39.234 38.487 -0.008 0.000 1.184 228 N HN 0.054 nan 8.380 nan 0.000 0.510 229 K N -0.572 119.782 120.400 -0.077 0.000 3.003 229 K HA -0.228 4.092 4.320 -0.001 0.000 0.257 229 K C -0.668 175.811 176.600 -0.202 0.000 0.958 229 K CA 0.561 56.574 56.287 -0.458 0.000 0.707 229 K CB -2.982 29.128 32.500 -0.650 0.000 1.279 229 K HN 0.136 nan 8.250 nan 0.000 0.479 230 C N 0.473 119.771 119.300 -0.004 0.000 2.560 230 C HA 0.504 4.964 4.460 -0.001 0.000 0.334 230 C C 0.724 175.733 174.990 0.032 0.000 1.404 230 C CA -0.694 58.321 59.018 -0.006 0.000 2.410 230 C CB 0.707 28.460 27.740 0.021 0.000 2.268 230 C HN 0.716 nan 8.230 nan 0.000 0.673 231 R N 0.156 120.643 120.500 -0.021 0.000 2.515 231 R HA 0.557 4.897 4.340 -0.001 0.000 0.291 231 R C -0.721 175.482 176.300 -0.162 0.000 1.046 231 R CA 0.133 56.207 56.100 -0.043 0.000 0.914 231 R CB 1.403 31.663 30.300 -0.067 0.000 1.191 231 R HN 1.063 nan 8.270 nan 0.000 0.435 232 G N 2.449 111.162 108.800 -0.144 0.000 2.682 232 G HA2 0.638 4.597 3.960 -0.001 0.000 0.290 232 G HA3 0.638 4.597 3.960 -0.001 0.000 0.290 232 G C -1.866 172.965 174.900 -0.115 0.000 1.425 232 G CA -0.471 44.478 45.100 -0.252 0.000 0.807 232 G HN 0.250 nan 8.290 nan 0.000 0.482 233 F N -0.204 119.896 119.950 0.250 0.000 2.507 233 F HA 0.601 5.127 4.527 -0.001 0.000 0.325 233 F C 0.013 176.049 175.800 0.393 0.000 1.116 233 F CA -1.476 56.700 58.000 0.294 0.000 0.930 233 F CB 2.382 41.554 39.000 0.288 0.000 1.146 233 F HN 0.193 nan 8.300 nan 0.000 0.447 234 V N 5.362 125.557 119.914 0.468 0.000 2.334 234 V HA 0.508 4.627 4.120 -0.001 0.000 0.281 234 V C -0.477 175.769 176.094 0.252 0.000 1.016 234 V CA -0.594 61.850 62.300 0.241 0.000 0.832 234 V CB 0.285 32.160 31.823 0.087 0.000 0.999 234 V HN 0.624 nan 8.190 nan 0.000 0.439 235 F N 2.102 122.141 119.950 0.147 0.000 2.691 235 F HA 0.643 5.169 4.527 -0.001 0.000 0.334 235 F C -0.212 175.635 175.800 0.078 0.000 1.107 235 F CA -1.410 56.645 58.000 0.092 0.000 0.991 235 F CB 1.375 40.425 39.000 0.083 0.000 1.400 235 F HN 0.218 nan 8.300 nan 0.000 0.503 236 N N 0.511 119.380 118.700 0.283 0.000 2.406 236 N HA 0.220 4.959 4.740 -0.001 0.000 0.251 236 N C 0.728 176.381 175.510 0.240 0.000 1.069 236 N CA 0.312 53.456 53.050 0.156 0.000 0.947 236 N CB 1.512 40.079 38.487 0.132 0.000 1.111 236 N HN 0.988 nan 8.380 nan 0.000 0.497 237 G N 2.926 111.779 108.800 0.088 0.000 2.650 237 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.214 237 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.214 237 G C 1.165 176.138 174.900 0.121 0.000 1.136 237 G CA 0.022 45.208 45.100 0.142 0.000 0.789 237 G HN 0.535 nan 8.290 nan 0.000 0.536 238 N N 0.182 118.935 118.700 0.090 0.000 2.463 238 N HA 0.010 4.750 4.740 -0.001 0.000 0.181 238 N C 0.775 176.330 175.510 0.075 0.000 1.078 238 N CA 0.284 53.376 53.050 0.070 0.000 0.902 238 N CB 0.259 38.776 38.487 0.051 0.000 0.970 238 N HN 0.337 nan 8.380 nan 0.000 0.451 239 K N 1.558 122.015 120.400 0.096 0.000 2.276 239 K HA 0.339 4.658 4.320 -0.001 0.000 0.285 239 K C -0.406 176.242 176.600 0.079 0.000 1.062 239 K CA -0.396 55.939 56.287 0.080 0.000 0.918 239 K CB 0.812 33.361 32.500 0.082 0.000 1.055 239 K HN -0.052 nan 8.250 nan 0.000 0.477 240 A N 4.702 127.556 122.820 0.056 0.000 2.598 240 A HA -0.064 4.256 4.320 -0.001 0.000 0.239 240 A C 0.375 177.989 177.584 0.050 0.000 1.032 240 A CA 0.571 52.636 52.037 0.046 0.000 0.760 240 A CB -0.218 18.798 19.000 0.028 0.000 0.946 240 A HN 1.135 nan 8.150 nan 0.000 0.512 241 N N 1.116 119.853 118.700 0.061 0.000 2.936 241 N HA -0.221 4.519 4.740 -0.001 0.000 0.236 241 N C 0.877 176.442 175.510 0.091 0.000 0.930 241 N CA 1.667 54.774 53.050 0.095 0.000 0.966 241 N CB -1.551 36.978 38.487 0.070 0.000 1.090 241 N HN 0.900 nan 8.380 nan 0.000 0.592 242 N N 0.853 119.592 118.700 0.064 0.000 2.084 242 N HA 0.016 4.756 4.740 -0.001 0.000 0.190 242 N C 1.864 177.310 175.510 -0.107 0.000 1.030 242 N CA 1.452 54.487 53.050 -0.025 0.000 0.849 242 N CB -0.056 38.499 38.487 0.114 0.000 1.012 242 N HN 0.294 nan 8.380 nan 0.000 0.423 243 I N 0.213 120.852 120.570 0.115 0.000 2.163 243 I HA -0.315 3.855 4.170 -0.001 0.000 0.243 243 I C 2.272 178.430 176.117 0.068 0.000 1.085 243 I CA 1.147 62.543 61.300 0.160 0.000 1.347 243 I CB -0.420 37.720 38.000 0.232 0.000 1.044 243 I HN 0.246 nan 8.210 nan 0.000 0.408 244 Y N 2.221 122.511 120.300 -0.017 0.000 2.097 244 Y HA -0.303 4.248 4.550 0.000 0.000 0.282 244 Y C 2.504 178.364 175.900 -0.067 0.000 1.152 244 Y CA 1.727 59.811 58.100 -0.027 0.000 1.136 244 Y CB -0.346 38.093 38.460 -0.035 0.000 0.975 244 Y HN -0.024 nan 8.280 nan 0.000 0.498 245 K N -0.013 120.273 120.400 -0.190 0.000 2.063 245 K HA -0.175 4.144 4.320 -0.001 0.000 0.208 245 K C 2.358 178.774 176.600 -0.307 0.000 1.048 245 K CA 1.311 57.413 56.287 -0.308 0.000 0.928 245 K CB -0.482 31.915 32.500 -0.172 0.000 0.713 245 K HN 0.427 nan 8.250 nan 0.000 0.442 246 A N 1.251 123.880 122.820 -0.319 0.000 1.933 246 A HA -0.116 4.203 4.320 -0.001 0.000 0.218 246 A C 2.053 179.587 177.584 -0.084 0.000 1.175 246 A CA 1.223 53.087 52.037 -0.287 0.000 0.628 246 A CB -0.535 18.076 19.000 -0.649 0.000 0.814 246 A HN 0.179 nan 8.150 nan 0.000 0.444 247 L N -1.218 119.950 121.223 -0.092 0.000 2.291 247 L HA -0.035 4.305 4.340 -0.001 0.000 0.214 247 L C 1.274 178.182 176.870 0.064 0.000 1.120 247 L CA 0.244 55.072 54.840 -0.020 0.000 0.799 247 L CB -0.164 41.884 42.059 -0.018 0.000 0.925 247 L HN 0.254 nan 8.230 nan 0.000 0.446 248 L N -0.187 120.998 121.223 -0.063 0.000 2.645 248 L HA 0.201 4.541 4.340 -0.001 0.000 0.234 248 L C 1.508 178.391 176.870 0.021 0.000 1.165 248 L CA 0.784 55.607 54.840 -0.028 0.000 0.944 248 L CB -0.535 41.260 42.059 -0.441 0.000 1.149 248 L HN 0.285 nan 8.230 nan 0.000 0.446 249 G N -0.954 107.895 108.800 0.082 0.000 2.179 249 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.260 249 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.260 249 G C 0.480 175.428 174.900 0.080 0.000 0.977 249 G CA 0.349 45.523 45.100 0.124 0.000 0.641 249 G HN 0.419 nan 8.290 nan 0.000 0.533 250 E N 0.373 120.543 120.200 -0.048 0.000 2.373 250 E HA 0.425 4.774 4.350 -0.001 0.000 0.267 250 E C 0.632 177.064 176.600 -0.281 0.000 1.032 250 E CA -0.525 55.788 56.400 -0.145 0.000 0.889 250 E CB 0.781 30.367 29.700 -0.190 0.000 0.984 250 E HN 0.144 nan 8.360 nan 0.000 0.425 251 V N 4.670 124.331 119.914 -0.421 0.000 2.614 251 V HA 0.133 4.253 4.120 -0.001 0.000 0.291 251 V C 0.015 175.772 176.094 -0.561 0.000 1.049 251 V CA 0.254 62.059 62.300 -0.826 0.000 1.038 251 V CB 1.087 32.529 31.823 -0.635 0.000 0.980 251 V HN 0.673 nan 8.190 nan 0.000 0.481 252 E N 2.581 122.425 120.200 -0.592 0.000 2.308 252 E HA 0.563 4.912 4.350 -0.001 0.000 0.275 252 E C 0.430 176.997 176.600 -0.054 0.000 0.890 252 E CA 0.314 56.533 56.400 -0.301 0.000 0.754 252 E CB 1.980 31.387 29.700 -0.488 0.000 1.207 252 E HN 0.883 nan 8.360 nan 0.000 0.426 253 G N 2.580 111.400 108.800 0.032 0.000 2.574 253 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.286 253 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.286 253 G C -0.180 174.765 174.900 0.075 0.000 1.212 253 G CA 0.278 45.446 45.100 0.113 0.000 0.979 253 G HN 0.483 nan 8.290 nan 0.000 0.557 254 T N 1.752 116.383 114.554 0.128 0.000 2.749 254 T HA 0.481 4.831 4.350 -0.001 0.000 0.295 254 T C 0.369 175.195 174.700 0.211 0.000 0.936 254 T CA 0.525 62.694 62.100 0.115 0.000 1.060 254 T CB 1.309 70.227 68.868 0.083 0.000 0.904 254 T HN 0.645 nan 8.240 nan 0.000 0.500 255 E N 3.592 123.909 120.200 0.195 0.000 2.197 255 E HA 0.361 4.711 4.350 -0.001 0.000 0.281 255 E C -0.732 176.021 176.600 0.255 0.000 0.995 255 E CA -0.599 56.026 56.400 0.375 0.000 0.808 255 E CB 0.572 30.457 29.700 0.308 0.000 1.093 255 E HN 0.573 nan 8.360 nan 0.000 0.394 256 I N 4.398 125.122 120.570 0.256 0.000 2.697 256 I HA 0.122 4.291 4.170 -0.001 0.000 0.279 256 I C -0.520 175.692 176.117 0.159 0.000 1.171 256 I CA -0.524 60.871 61.300 0.158 0.000 1.135 256 I CB 0.846 38.917 38.000 0.118 0.000 1.445 256 I HN 0.438 nan 8.210 nan 0.000 0.541 257 D N 4.623 125.126 120.400 0.171 0.000 2.517 257 D HA 0.023 4.662 4.640 -0.001 0.000 0.220 257 D C -0.107 176.322 176.300 0.215 0.000 1.158 257 D CA -0.192 53.902 54.000 0.158 0.000 0.992 257 D CB 0.126 41.018 40.800 0.153 0.000 1.058 257 D HN 0.389 nan 8.370 nan 0.000 0.516 258 F N 3.836 123.798 119.950 0.021 0.000 2.669 258 F HA 0.099 4.625 4.527 -0.001 0.000 0.353 258 F C 0.581 176.385 175.800 0.006 0.000 1.192 258 F CA -0.263 57.746 58.000 0.016 0.000 1.317 258 F CB -0.583 38.424 39.000 0.013 0.000 1.652 258 F HN 0.415 nan 8.300 nan 0.000 0.608 259 S N 0.000 115.744 115.700 0.074 0.000 2.498 259 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 259 S CA 0.000 58.163 58.200 -0.061 0.000 1.107 259 S CB 0.000 63.098 63.200 -0.171 0.000 0.593 259 S HN 0.000 nan 8.310 nan 0.000 0.517