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 3cpx_1_A DATA FIRST_RESID -6 DATA SEQUENCE ENLYFQGXQL LKELCSIHAP SGNEEPLKDF ILEYIRSNAG SWSYQPVIYA DATA SEQUENCE DNDLQDCIVL VFGNPRTAVF AHXDSIGFTV SYNNHLHPIG SPSAKEGYRL DATA SEQUENCE VGKDSNGDIE GVLKIVDEEW XLETDRLIDR GTEVTFKPDF REEGDFILTP DATA SEQUENCE YLDDRLGVWT ALELAKTLEH GIIAFTCWEE HGGGSVAYLA RWIYETFHVK DATA SEQUENCE QSLICDITWV TEGVEAGKGV AISXRDRXIP RKKYVNRIIE LARQTDIPFQ DATA SEQUENCE LEVEGAGASD GRELQLSPYP WDWCFIGAPE KDAHTPNECV HKKDIESXVG DATA SEQUENCE LYKYLXEKL 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 -6 E HA 0.000 nan 4.350 nan 0.000 0.291 -6 E C 0.000 176.400 176.600 -0.333 0.000 1.382 -6 E CA 0.000 56.437 56.400 0.062 0.000 0.976 -6 E CB 0.000 29.805 29.700 0.174 0.000 0.812 -5 N N 1.906 120.156 118.700 -0.750 0.000 2.289 -5 N HA 0.013 4.753 4.740 -0.000 0.000 0.184 -5 N C 1.670 176.768 175.510 -0.685 0.000 1.016 -5 N CA 2.307 54.311 53.050 -1.743 0.000 0.872 -5 N CB -1.454 36.615 38.487 -0.696 0.000 0.973 -5 N HN 0.893 nan 8.380 nan 0.000 0.433 -4 L N -1.785 119.234 121.223 -0.340 0.000 2.633 -4 L HA 0.163 4.503 4.340 -0.000 0.000 0.235 -4 L C 1.280 177.815 176.870 -0.558 0.000 1.163 -4 L CA 1.235 55.843 54.840 -0.386 0.000 0.859 -4 L CB -1.736 40.034 42.059 -0.483 0.000 0.973 -4 L HN 0.245 nan 8.230 nan 0.000 0.451 -3 Y N -3.078 117.191 120.300 -0.051 0.000 2.471 -3 Y HA 0.444 4.994 4.550 -0.000 0.000 0.249 -3 Y C 0.867 176.980 175.900 0.355 0.000 1.116 -3 Y CA -1.614 56.538 58.100 0.087 0.000 1.240 -3 Y CB 0.224 38.713 38.460 0.048 0.000 1.251 -3 Y HN 0.239 nan 8.280 nan 0.000 0.527 -2 F N 1.945 122.125 119.950 0.383 0.000 2.657 -2 F HA 0.023 4.550 4.527 -0.000 0.000 0.347 -2 F C 0.749 176.754 175.800 0.342 0.000 1.180 -2 F CA -0.096 58.087 58.000 0.305 0.000 1.383 -2 F CB 0.150 39.289 39.000 0.232 0.000 1.077 -2 F HN 0.080 nan 8.300 nan 0.000 0.622 -1 Q N -0.144 119.937 119.800 0.469 0.000 2.857 -1 Q HA 0.515 4.855 4.340 -0.000 0.000 0.319 -1 Q C 0.330 176.537 176.000 0.345 0.000 0.963 -1 Q CA -0.347 55.683 55.803 0.378 0.000 0.770 -1 Q CB 1.245 30.162 28.738 0.298 0.000 1.492 -1 Q HN 0.837 nan 8.270 nan 0.000 0.493 3 L N 1.175 122.501 121.223 0.172 0.000 2.179 3 L HA 0.025 4.365 4.340 -0.000 0.000 0.208 3 L C 1.807 178.805 176.870 0.213 0.000 1.096 3 L CA 1.216 56.257 54.840 0.336 0.000 0.779 3 L CB -0.065 42.256 42.059 0.437 0.000 0.922 3 L HN 0.468 nan 8.230 nan 0.000 0.443 4 L N 0.429 121.695 121.223 0.072 0.000 2.156 4 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 4 L C 2.530 179.301 176.870 -0.166 0.000 1.095 4 L CA 1.626 56.436 54.840 -0.050 0.000 0.770 4 L CB -0.567 41.336 42.059 -0.260 0.000 0.914 4 L HN 0.159 nan 8.230 nan 0.000 0.439 5 K N -0.628 119.409 120.400 -0.605 0.000 2.057 5 K HA -0.249 4.071 4.320 -0.000 0.000 0.207 5 K C 2.085 178.510 176.600 -0.292 0.000 1.049 5 K CA 1.651 57.406 56.287 -0.886 0.000 0.931 5 K CB -0.001 31.798 32.500 -1.168 0.000 0.714 5 K HN 0.297 nan 8.250 nan 0.000 0.440 6 E N 0.885 120.979 120.200 -0.176 0.000 2.047 6 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 6 E C 1.955 178.401 176.600 -0.257 0.000 0.987 6 E CA 1.106 57.422 56.400 -0.141 0.000 0.799 6 E CB -0.175 29.524 29.700 -0.003 0.000 0.752 6 E HN 0.308 nan 8.360 nan 0.000 0.449 7 L N -0.302 120.813 121.223 -0.180 0.000 2.042 7 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 7 L C 2.410 179.242 176.870 -0.064 0.000 1.076 7 L CA 1.167 55.921 54.840 -0.144 0.000 0.749 7 L CB -0.365 41.700 42.059 0.009 0.000 0.893 7 L HN 0.336 nan 8.230 nan 0.000 0.432 8 C N -0.796 118.513 119.300 0.014 0.000 2.456 8 C HA -0.057 4.403 4.460 -0.000 0.000 0.279 8 C C 3.011 178.081 174.990 0.133 0.000 1.427 8 C CA 0.895 59.990 59.018 0.128 0.000 1.778 8 C CB -0.931 26.939 27.740 0.215 0.000 1.842 8 C HN 0.668 nan 8.230 nan 0.000 0.531 9 S N 0.038 115.755 115.700 0.030 0.000 2.501 9 S HA 0.194 4.664 4.470 -0.000 0.000 0.220 9 S C 0.438 175.052 174.600 0.025 0.000 0.997 9 S CA 0.232 58.455 58.200 0.040 0.000 0.919 9 S CB -0.470 62.723 63.200 -0.011 0.000 0.778 9 S HN 0.581 nan 8.310 nan 0.000 0.523 10 I N 3.258 123.798 120.570 -0.049 0.000 2.436 10 I HA 0.115 4.285 4.170 -0.000 0.000 0.289 10 I C 0.482 176.587 176.117 -0.019 0.000 1.083 10 I CA -0.395 60.866 61.300 -0.064 0.000 1.372 10 I CB 0.076 37.974 38.000 -0.170 0.000 1.408 10 I HN 0.273 nan 8.210 nan 0.000 0.516 11 H N 7.111 126.144 119.070 -0.062 0.000 3.191 11 H HA 0.332 4.888 4.556 -0.000 0.000 0.261 11 H C -0.160 175.099 175.328 -0.114 0.000 1.013 11 H CA -0.053 55.954 56.048 -0.068 0.000 1.457 11 H CB 0.377 30.117 29.762 -0.036 0.000 1.535 11 H HN 0.685 nan 8.280 nan 0.000 0.518 12 A N 7.485 130.022 122.820 -0.472 0.000 3.307 12 A HA 0.279 4.599 4.320 -0.000 0.000 0.289 12 A C -2.935 174.366 177.584 -0.472 0.000 1.138 12 A CA -1.198 50.597 52.037 -0.404 0.000 0.860 12 A CB 0.331 19.179 19.000 -0.253 0.000 1.318 12 A HN 0.561 nan 8.150 nan 0.000 0.551 13 P HA 0.276 nan 4.420 nan 0.000 0.276 13 P C 0.174 177.264 177.300 -0.349 0.000 1.261 13 P CA 0.000 62.835 63.100 -0.442 0.000 0.800 13 P CB 0.746 32.204 31.700 -0.404 0.000 1.066 14 S N -0.237 115.289 115.700 -0.290 0.000 2.573 14 S HA 0.259 4.729 4.470 -0.000 0.000 0.297 14 S C 1.568 175.956 174.600 -0.354 0.000 1.280 14 S CA 1.285 59.313 58.200 -0.286 0.000 1.061 14 S CB -1.006 62.152 63.200 -0.069 0.000 0.812 14 S HN 0.955 nan 8.310 nan 0.000 0.500 15 G N 2.491 110.856 108.800 -0.725 0.000 2.199 15 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.254 15 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.254 15 G C 0.160 174.835 174.900 -0.375 0.000 0.982 15 G CA 0.207 44.985 45.100 -0.537 0.000 0.632 15 G HN 0.686 nan 8.290 nan 0.000 0.529 16 N N 0.286 118.767 118.700 -0.365 0.000 2.636 16 N HA 0.335 5.075 4.740 -0.000 0.000 0.287 16 N C 0.773 176.136 175.510 -0.245 0.000 1.817 16 N CA 0.003 52.910 53.050 -0.238 0.000 0.842 16 N CB 0.598 38.997 38.487 -0.146 0.000 1.353 16 N HN 0.272 nan 8.380 nan 0.000 0.500 17 E N -0.201 119.824 120.200 -0.292 0.000 2.489 17 E HA 0.022 4.372 4.350 -0.000 0.000 0.193 17 E C 1.329 177.840 176.600 -0.149 0.000 1.057 17 E CA 0.113 56.375 56.400 -0.230 0.000 0.866 17 E CB 0.335 29.889 29.700 -0.242 0.000 0.916 17 E HN 0.523 nan 8.360 nan 0.000 0.500 18 E N 0.949 121.070 120.200 -0.132 0.000 2.114 18 E HA -0.196 4.154 4.350 -0.000 0.000 0.199 18 E C -0.756 175.814 176.600 -0.050 0.000 1.008 18 E CA 1.467 57.820 56.400 -0.079 0.000 0.810 18 E CB -0.444 29.219 29.700 -0.062 0.000 0.739 18 E HN 0.180 nan 8.360 nan 0.000 0.456 19 P HA -0.140 nan 4.420 nan 0.000 0.218 19 P C 1.382 178.681 177.300 -0.002 0.000 1.149 19 P CA 0.829 63.920 63.100 -0.015 0.000 0.817 19 P CB -0.030 31.666 31.700 -0.007 0.000 0.785 20 L N 0.060 121.261 121.223 -0.037 0.000 2.131 20 L HA -0.013 4.327 4.340 -0.000 0.000 0.206 20 L C 2.259 179.126 176.870 -0.005 0.000 1.087 20 L CA 1.823 56.651 54.840 -0.019 0.000 0.767 20 L CB -1.096 40.918 42.059 -0.075 0.000 0.917 20 L HN -0.209 nan 8.230 nan 0.000 0.441 21 K N -0.529 119.845 120.400 -0.043 0.000 2.044 21 K HA -0.235 4.085 4.320 -0.000 0.000 0.210 21 K C 1.671 178.244 176.600 -0.045 0.000 1.049 21 K CA 2.016 58.269 56.287 -0.055 0.000 0.927 21 K CB -0.187 32.288 32.500 -0.041 0.000 0.713 21 K HN 0.340 nan 8.250 nan 0.000 0.443 22 D N -0.041 120.350 120.400 -0.016 0.000 2.117 22 D HA -0.168 4.472 4.640 -0.000 0.000 0.197 22 D C 1.648 177.945 176.300 -0.004 0.000 0.987 22 D CA 0.997 54.990 54.000 -0.012 0.000 0.829 22 D CB -0.299 40.502 40.800 0.001 0.000 0.961 22 D HN 0.248 nan 8.370 nan 0.000 0.460 23 F N 1.167 121.061 119.950 -0.094 0.000 2.113 23 F HA -0.048 4.479 4.527 -0.000 0.000 0.297 23 F C 2.150 177.893 175.800 -0.096 0.000 1.103 23 F CA 0.975 58.918 58.000 -0.095 0.000 1.248 23 F CB -0.206 38.732 39.000 -0.104 0.000 0.999 23 F HN -0.146 nan 8.300 nan 0.000 0.475 24 I N -0.347 120.170 120.570 -0.089 0.000 2.454 24 I HA -0.268 3.902 4.170 -0.000 0.000 0.254 24 I C 2.035 178.025 176.117 -0.212 0.000 1.156 24 I CA 0.591 61.749 61.300 -0.236 0.000 1.433 24 I CB -0.389 37.375 38.000 -0.394 0.000 1.082 24 I HN 0.227 nan 8.210 nan 0.000 0.432 25 L N 0.261 121.377 121.223 -0.177 0.000 2.127 25 L HA -0.080 4.260 4.340 -0.000 0.000 0.203 25 L C 2.403 179.160 176.870 -0.189 0.000 1.080 25 L CA 1.691 56.447 54.840 -0.140 0.000 0.768 25 L CB -0.740 41.259 42.059 -0.099 0.000 0.924 25 L HN 0.152 nan 8.230 nan 0.000 0.444 26 E N -1.689 118.371 120.200 -0.234 0.000 2.153 26 E HA -0.285 4.065 4.350 -0.000 0.000 0.194 26 E C 2.031 178.405 176.600 -0.377 0.000 0.988 26 E CA 1.374 57.606 56.400 -0.280 0.000 0.811 26 E CB -0.114 29.424 29.700 -0.271 0.000 0.746 26 E HN 0.515 nan 8.360 nan 0.000 0.466 27 Y N 0.880 120.834 120.300 -0.577 0.000 2.184 27 Y HA -0.125 4.425 4.550 -0.000 0.000 0.290 27 Y C 2.035 177.703 175.900 -0.386 0.000 1.129 27 Y CA 1.256 58.999 58.100 -0.594 0.000 1.144 27 Y CB -0.087 37.923 38.460 -0.749 0.000 0.995 27 Y HN -0.081 nan 8.280 nan 0.000 0.513 28 I N 0.201 120.677 120.570 -0.156 0.000 2.286 28 I HA -0.306 3.864 4.170 -0.000 0.000 0.248 28 I C 2.159 178.020 176.117 -0.426 0.000 1.115 28 I CA 1.433 62.623 61.300 -0.184 0.000 1.392 28 I CB -0.337 37.666 38.000 0.006 0.000 1.065 28 I HN 0.170 nan 8.210 nan 0.000 0.418 29 R N 0.098 120.388 120.500 -0.350 0.000 2.276 29 R HA -0.010 4.330 4.340 -0.000 0.000 0.203 29 R C 2.075 178.147 176.300 -0.379 0.000 1.017 29 R CA 1.082 56.984 56.100 -0.329 0.000 1.010 29 R CB -0.065 30.093 30.300 -0.238 0.000 0.900 29 R HN 0.368 nan 8.270 nan 0.000 0.469 30 S N 0.265 115.663 115.700 -0.503 0.000 2.475 30 S HA 0.105 4.575 4.470 -0.000 0.000 0.224 30 S C 1.245 175.558 174.600 -0.479 0.000 1.042 30 S CA 0.135 58.034 58.200 -0.501 0.000 0.935 30 S CB 0.212 62.915 63.200 -0.828 0.000 0.801 30 S HN 0.329 nan 8.310 nan 0.000 0.509 31 N N 1.358 119.645 118.700 -0.688 0.000 2.294 31 N HA 0.292 5.032 4.740 -0.000 0.000 0.186 31 N C 1.563 176.361 175.510 -1.186 0.000 1.107 31 N CA 0.729 53.354 53.050 -0.708 0.000 0.884 31 N CB -0.015 38.056 38.487 -0.694 0.000 1.030 31 N HN 0.375 nan 8.380 nan 0.000 0.482 32 A N 1.004 123.008 122.820 -1.360 0.000 2.076 32 A HA -0.035 4.285 4.320 -0.000 0.000 0.220 32 A C 2.202 179.312 177.584 -0.790 0.000 1.160 32 A CA 1.793 52.862 52.037 -1.614 0.000 0.653 32 A CB -0.899 17.567 19.000 -0.890 0.000 0.801 32 A HN 0.317 nan 8.150 nan 0.000 0.455 33 G N -0.450 108.029 108.800 -0.536 0.000 2.484 33 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.218 33 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.218 33 G C 1.698 176.498 174.900 -0.166 0.000 1.130 33 G CA 1.302 46.243 45.100 -0.265 0.000 0.784 33 G HN 0.847 nan 8.290 nan 0.000 0.543 34 S N -1.224 114.353 115.700 -0.205 0.000 2.558 34 S HA 0.123 4.593 4.470 -0.000 0.000 0.217 34 S C 0.629 175.350 174.600 0.203 0.000 0.975 34 S CA -0.628 57.571 58.200 -0.002 0.000 0.912 34 S CB -0.066 63.157 63.200 0.038 0.000 0.776 34 S HN 0.238 nan 8.310 nan 0.000 0.526 35 W N 2.137 123.447 121.300 0.018 0.000 2.129 35 W HA 0.525 5.185 4.660 -0.000 0.000 0.349 35 W C 1.548 178.087 176.519 0.032 0.000 1.279 35 W CA -1.819 55.561 57.345 0.059 0.000 1.306 35 W CB -0.120 29.424 29.460 0.140 0.000 1.140 35 W HN 0.087 nan 8.180 nan 0.000 0.613 36 S N 0.098 115.988 115.700 0.316 0.000 2.402 36 S HA -0.096 4.374 4.470 -0.000 0.000 0.229 36 S C -0.413 174.048 174.600 -0.231 0.000 1.021 36 S CA 1.236 59.491 58.200 0.092 0.000 0.974 36 S CB -0.307 63.075 63.200 0.303 0.000 0.800 36 S HN 0.312 nan 8.310 nan 0.000 0.484 37 Y N 0.277 120.742 120.300 0.275 0.000 2.470 37 Y HA 0.506 5.056 4.550 -0.000 0.000 0.341 37 Y C -0.660 175.455 175.900 0.359 0.000 1.021 37 Y CA -1.392 56.870 58.100 0.270 0.000 1.025 37 Y CB 1.099 39.716 38.460 0.263 0.000 1.266 37 Y HN -0.177 nan 8.280 nan 0.000 0.448 38 Q N 5.119 125.077 119.800 0.263 0.000 2.294 38 Q HA 0.397 4.737 4.340 -0.000 0.000 0.257 38 Q C -2.419 173.536 176.000 -0.075 0.000 0.955 38 Q CA -1.875 53.985 55.803 0.096 0.000 0.936 38 Q CB 0.834 29.563 28.738 -0.016 0.000 1.188 38 Q HN 0.289 nan 8.270 nan 0.000 0.420 39 P HA 0.236 nan 4.420 nan 0.000 0.281 39 P C -0.879 176.242 177.300 -0.298 0.000 1.264 39 P CA -0.572 62.160 63.100 -0.613 0.000 0.824 39 P CB 1.050 32.031 31.700 -1.199 0.000 1.092 40 V N 2.153 121.931 119.914 -0.227 0.000 2.465 40 V HA 0.230 4.350 4.120 -0.000 0.000 0.279 40 V C 0.713 176.708 176.094 -0.166 0.000 1.045 40 V CA -0.397 61.801 62.300 -0.170 0.000 0.938 40 V CB 0.495 32.286 31.823 -0.053 0.000 0.986 40 V HN 0.333 nan 8.190 nan 0.000 0.467 41 I N 5.376 125.801 120.570 -0.242 0.000 2.353 41 I HA 0.390 4.560 4.170 -0.000 0.000 0.293 41 I C -1.038 174.925 176.117 -0.256 0.000 0.992 41 I CA -0.369 60.850 61.300 -0.134 0.000 1.268 41 I CB 0.954 38.889 38.000 -0.108 0.000 1.387 41 I HN 0.510 nan 8.210 nan 0.000 0.478 42 Y N 5.144 125.489 120.300 0.076 0.000 2.338 42 Y HA 0.696 5.246 4.550 -0.000 0.000 0.328 42 Y C 0.050 175.956 175.900 0.009 0.000 0.965 42 Y CA -0.716 57.416 58.100 0.054 0.000 1.208 42 Y CB 1.871 40.402 38.460 0.119 0.000 1.132 42 Y HN 0.593 nan 8.280 nan 0.000 0.469 43 A N 3.015 125.888 122.820 0.087 0.000 2.437 43 A HA 0.820 5.140 4.320 -0.000 0.000 0.293 43 A C -1.443 176.139 177.584 -0.004 0.000 1.038 43 A CA -0.444 51.617 52.037 0.039 0.000 0.708 43 A CB 1.397 20.413 19.000 0.026 0.000 1.251 43 A HN 0.630 nan 8.150 nan 0.000 0.409 44 D N -0.038 120.345 120.400 -0.027 0.000 2.946 44 D HA 0.315 4.955 4.640 -0.000 0.000 0.337 44 D C 0.348 176.613 176.300 -0.059 0.000 1.332 44 D CA -0.440 53.530 54.000 -0.050 0.000 0.935 44 D CB 0.702 41.451 40.800 -0.085 0.000 1.440 44 D HN 0.264 nan 8.370 nan 0.000 0.540 45 N N -0.073 118.587 118.700 -0.067 0.000 2.376 45 N HA -0.013 4.727 4.740 -0.000 0.000 0.177 45 N C 0.170 175.612 175.510 -0.114 0.000 1.024 45 N CA 0.771 53.780 53.050 -0.069 0.000 0.893 45 N CB 0.104 38.559 38.487 -0.054 0.000 0.980 45 N HN 0.253 nan 8.380 nan 0.000 0.439 46 D N -0.342 119.968 120.400 -0.151 0.000 2.340 46 D HA 0.161 4.801 4.640 -0.000 0.000 0.220 46 D C 0.855 176.950 176.300 -0.342 0.000 1.039 46 D CA 0.229 54.090 54.000 -0.231 0.000 0.866 46 D CB 0.329 41.006 40.800 -0.205 0.000 0.913 46 D HN 0.218 nan 8.370 nan 0.000 0.523 47 L N -0.351 120.727 121.223 -0.241 0.000 3.016 47 L HA 0.170 4.510 4.340 -0.000 0.000 0.267 47 L C 0.808 177.686 176.870 0.013 0.000 1.182 47 L CA -0.108 54.652 54.840 -0.134 0.000 0.997 47 L CB 0.232 42.260 42.059 -0.052 0.000 1.354 47 L HN -0.106 nan 8.230 nan 0.000 0.569 48 Q N 0.393 120.150 119.800 -0.073 0.000 1.918 48 Q HA -0.333 4.007 4.340 -0.000 0.000 0.390 48 Q C -0.070 175.963 176.000 0.054 0.000 0.761 48 Q CA 2.053 57.879 55.803 0.040 0.000 0.885 48 Q CB -0.762 28.097 28.738 0.202 0.000 3.219 48 Q HN 0.309 nan 8.270 nan 0.000 0.778 49 D N 0.025 120.470 120.400 0.074 0.000 2.388 49 D HA 0.227 4.867 4.640 -0.000 0.000 0.221 49 D C -0.156 176.177 176.300 0.056 0.000 1.133 49 D CA 0.117 54.128 54.000 0.019 0.000 0.831 49 D CB -0.136 40.627 40.800 -0.061 0.000 0.962 49 D HN 0.180 nan 8.370 nan 0.000 0.502 50 C N 0.654 120.035 119.300 0.136 0.000 2.500 50 C HA 0.520 4.980 4.460 -0.000 0.000 0.367 50 C C 0.755 175.846 174.990 0.168 0.000 1.283 50 C CA -0.620 58.505 59.018 0.179 0.000 2.456 50 C CB 0.657 28.550 27.740 0.255 0.000 2.457 50 C HN 0.159 nan 8.230 nan 0.000 0.632 51 I N 1.239 121.951 120.570 0.236 0.000 2.545 51 I HA 0.563 4.733 4.170 -0.000 0.000 0.292 51 I C -0.906 175.398 176.117 0.312 0.000 1.040 51 I CA -0.403 61.056 61.300 0.266 0.000 1.068 51 I CB 1.665 39.852 38.000 0.311 0.000 1.251 51 I HN 0.247 nan 8.210 nan 0.000 0.424 52 V N 6.605 126.694 119.914 0.292 0.000 2.577 52 V HA 0.460 4.580 4.120 -0.000 0.000 0.303 52 V C -0.344 175.946 176.094 0.326 0.000 1.042 52 V CA -0.511 61.956 62.300 0.278 0.000 0.872 52 V CB 2.158 34.178 31.823 0.328 0.000 0.998 52 V HN 0.475 nan 8.190 nan 0.000 0.423 53 L N 4.862 126.216 121.223 0.217 0.000 2.317 53 L HA 0.721 5.061 4.340 -0.000 0.000 0.281 53 L C -0.791 176.111 176.870 0.053 0.000 1.024 53 L CA -0.852 54.077 54.840 0.149 0.000 0.810 53 L CB 2.047 44.240 42.059 0.224 0.000 1.240 53 L HN 0.379 nan 8.230 nan 0.000 0.427 54 V N 3.203 123.080 119.914 -0.061 0.000 2.409 54 V HA 0.366 4.486 4.120 -0.000 0.000 0.290 54 V C -0.558 175.410 176.094 -0.210 0.000 1.017 54 V CA -0.450 61.769 62.300 -0.135 0.000 0.841 54 V CB 1.213 32.908 31.823 -0.212 0.000 1.003 54 V HN 0.372 nan 8.190 nan 0.000 0.426 55 F N 3.321 123.220 119.950 -0.086 0.000 2.411 55 F HA 0.668 5.195 4.527 -0.000 0.000 0.350 55 F C 1.447 177.123 175.800 -0.206 0.000 1.114 55 F CA 0.882 58.827 58.000 -0.092 0.000 1.135 55 F CB 1.239 40.181 39.000 -0.096 0.000 1.120 55 F HN 0.777 nan 8.300 nan 0.000 0.495 56 G N 2.899 111.641 108.800 -0.096 0.000 2.698 56 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.337 56 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.337 56 G C 0.072 174.903 174.900 -0.115 0.000 1.286 56 G CA 0.561 45.498 45.100 -0.271 0.000 1.000 56 G HN 0.710 nan 8.290 nan 0.000 0.547 57 N N 2.608 121.271 118.700 -0.063 0.000 2.800 57 N HA 0.454 5.194 4.740 -0.000 0.000 0.240 57 N C -2.331 173.331 175.510 0.254 0.000 1.096 57 N CA -1.652 51.523 53.050 0.208 0.000 0.877 57 N CB 1.274 39.936 38.487 0.293 0.000 1.138 57 N HN 0.396 nan 8.380 nan 0.000 0.509 58 P HA 0.222 nan 4.420 nan 0.000 0.275 58 P C -0.099 177.231 177.300 0.051 0.000 1.228 58 P CA -0.064 63.066 63.100 0.049 0.000 0.786 58 P CB 1.779 33.428 31.700 -0.086 0.000 0.927 59 R N 0.191 120.717 120.500 0.043 0.000 2.412 59 R HA 0.216 4.556 4.340 -0.000 0.000 0.212 59 R C 0.167 176.498 176.300 0.053 0.000 0.878 59 R CA 0.357 56.476 56.100 0.033 0.000 1.022 59 R CB 0.513 30.820 30.300 0.012 0.000 1.265 59 R HN 0.458 nan 8.270 nan 0.000 0.620 60 T N 0.421 115.014 114.554 0.066 0.000 2.900 60 T HA 0.642 4.992 4.350 -0.000 0.000 0.295 60 T C -1.298 173.468 174.700 0.111 0.000 1.044 60 T CA -0.665 61.509 62.100 0.124 0.000 0.995 60 T CB 2.284 71.219 68.868 0.112 0.000 1.072 60 T HN 0.148 nan 8.240 nan 0.000 0.473 61 A N 1.787 124.732 122.820 0.208 0.000 2.318 61 A HA 0.791 5.111 4.320 -0.000 0.000 0.317 61 A C -0.390 177.178 177.584 -0.026 0.000 1.159 61 A CA -0.775 51.288 52.037 0.043 0.000 0.799 61 A CB 1.141 20.211 19.000 0.115 0.000 1.194 61 A HN 0.797 nan 8.150 nan 0.000 0.479 62 V N 3.303 123.084 119.914 -0.222 0.000 2.435 62 V HA 0.824 4.944 4.120 -0.000 0.000 0.290 62 V C -1.469 174.345 176.094 -0.465 0.000 1.030 62 V CA -0.628 61.582 62.300 -0.149 0.000 0.881 62 V CB 0.745 32.532 31.823 -0.060 0.000 0.983 62 V HN 0.621 nan 8.190 nan 0.000 0.445 63 F N 5.370 125.255 119.950 -0.108 0.000 2.467 63 F HA 0.846 5.373 4.527 -0.000 0.000 0.336 63 F C 0.436 176.143 175.800 -0.156 0.000 1.123 63 F CA -0.213 57.695 58.000 -0.153 0.000 0.964 63 F CB 2.060 40.982 39.000 -0.129 0.000 1.136 63 F HN 0.770 nan 8.300 nan 0.000 0.447 64 A N 2.508 125.305 122.820 -0.038 0.000 2.374 64 A HA 0.686 5.006 4.320 -0.000 0.000 0.305 64 A C -0.971 176.682 177.584 0.115 0.000 1.053 64 A CA -0.708 51.316 52.037 -0.023 0.000 0.726 64 A CB 0.433 19.366 19.000 -0.112 0.000 1.229 64 A HN 0.944 nan 8.150 nan 0.000 0.431 68 S N -0.039 115.493 115.700 -0.281 0.000 2.638 68 S HA 0.761 5.231 4.470 -0.000 0.000 0.302 68 S C 0.626 174.995 174.600 -0.384 0.000 1.096 68 S CA -0.954 56.993 58.200 -0.421 0.000 0.953 68 S CB 1.308 63.840 63.200 -1.112 0.000 1.107 68 S HN 0.714 nan 8.310 nan 0.000 0.503 69 I N -0.326 120.050 120.570 -0.323 0.000 3.138 69 I HA 0.801 4.971 4.170 -0.000 0.000 0.288 69 I C 0.711 176.590 176.117 -0.397 0.000 1.148 69 I CA -0.071 61.028 61.300 -0.335 0.000 1.315 69 I CB -0.098 37.657 38.000 -0.408 0.000 1.426 69 I HN 1.079 nan 8.210 nan 0.000 0.615 70 G N 2.109 110.600 108.800 -0.515 0.000 2.399 70 G HA2 0.423 4.383 3.960 -0.000 0.000 0.256 70 G HA3 0.423 4.383 3.960 -0.000 0.000 0.256 70 G C -1.766 172.698 174.900 -0.728 0.000 1.236 70 G CA -0.860 43.915 45.100 -0.541 0.000 0.914 70 G HN 0.629 nan 8.290 nan 0.000 0.482 71 F N 0.052 119.919 119.950 -0.138 0.000 2.591 71 F HA 0.641 5.168 4.527 -0.000 0.000 0.309 71 F C 0.034 175.816 175.800 -0.030 0.000 1.098 71 F CA -0.669 57.290 58.000 -0.069 0.000 0.937 71 F CB 2.777 41.739 39.000 -0.065 0.000 1.250 71 F HN 0.342 nan 8.300 nan 0.000 0.447 72 T N 2.495 117.163 114.554 0.190 0.000 2.771 72 T HA 0.470 4.820 4.350 -0.000 0.000 0.281 72 T C -0.356 174.427 174.700 0.137 0.000 0.982 72 T CA -0.553 61.622 62.100 0.125 0.000 0.978 72 T CB 1.325 70.241 68.868 0.080 0.000 0.930 72 T HN 0.280 nan 8.240 nan 0.000 0.447 73 V N 4.311 124.283 119.914 0.096 0.000 2.555 73 V HA 0.244 4.364 4.120 -0.000 0.000 0.286 73 V C 1.061 177.181 176.094 0.044 0.000 1.044 73 V CA 0.131 62.471 62.300 0.067 0.000 1.026 73 V CB 0.869 32.726 31.823 0.057 0.000 0.981 73 V HN 1.144 nan 8.190 nan 0.000 0.480 74 S N 4.857 120.558 115.700 0.001 0.000 3.641 74 S HA 0.433 4.903 4.470 -0.000 0.000 0.180 74 S C -0.369 174.191 174.600 -0.067 0.000 0.854 74 S CA -0.349 57.751 58.200 -0.168 0.000 1.343 74 S CB 0.151 63.142 63.200 -0.349 0.000 0.685 74 S HN 0.394 nan 8.310 nan 0.000 0.724 75 Y N 2.040 122.416 120.300 0.126 0.000 2.334 75 Y HA 0.516 5.066 4.550 -0.000 0.000 0.328 75 Y C 0.659 176.647 175.900 0.146 0.000 1.130 75 Y CA -1.748 56.409 58.100 0.095 0.000 1.163 75 Y CB -0.195 38.291 38.460 0.044 0.000 1.207 75 Y HN 0.492 nan 8.280 nan 0.000 0.471 76 N N 2.592 121.462 118.700 0.284 0.000 2.716 76 N HA -0.288 4.452 4.740 -0.000 0.000 0.250 76 N C -0.313 175.342 175.510 0.243 0.000 1.033 76 N CA 1.094 54.290 53.050 0.243 0.000 0.727 76 N CB -0.942 37.704 38.487 0.266 0.000 0.950 76 N HN 0.838 nan 8.380 nan 0.000 0.541 77 N N -1.642 117.156 118.700 0.162 0.000 2.828 77 N HA -0.201 4.539 4.740 -0.000 0.000 0.248 77 N C -0.043 175.481 175.510 0.023 0.000 1.044 77 N CA 1.150 54.244 53.050 0.072 0.000 0.851 77 N CB -1.263 37.240 38.487 0.026 0.000 1.136 77 N HN 0.665 nan 8.380 nan 0.000 0.572 78 H N -0.132 118.947 119.070 0.015 0.000 2.703 78 H HA 0.381 4.937 4.556 -0.000 0.000 0.377 78 H C 0.789 176.077 175.328 -0.067 0.000 1.392 78 H CA 0.317 56.351 56.048 -0.023 0.000 1.458 78 H CB 0.796 30.534 29.762 -0.040 0.000 1.529 78 H HN 0.040 nan 8.280 nan 0.000 0.619 79 L N 0.514 121.742 121.223 0.008 0.000 2.424 79 L HA 0.305 4.645 4.340 -0.000 0.000 0.258 79 L C -0.617 176.172 176.870 -0.134 0.000 0.995 79 L CA -0.694 54.138 54.840 -0.013 0.000 0.821 79 L CB 2.577 44.655 42.059 0.032 0.000 1.383 79 L HN 0.534 nan 8.230 nan 0.000 0.410 80 H N 1.017 120.209 119.070 0.202 0.000 2.747 80 H HA 0.452 5.008 4.556 -0.000 0.000 0.371 80 H C -2.545 172.897 175.328 0.190 0.000 1.161 80 H CA -1.675 54.484 56.048 0.185 0.000 1.167 80 H CB 2.675 32.493 29.762 0.093 0.000 1.732 80 H HN 0.249 nan 8.280 nan 0.000 0.544 81 P HA 0.272 nan 4.420 nan 0.000 0.282 81 P C -0.249 177.041 177.300 -0.016 0.000 1.249 81 P CA -0.336 62.753 63.100 -0.018 0.000 0.806 81 P CB 1.406 33.099 31.700 -0.012 0.000 0.984 82 I N 2.012 122.461 120.570 -0.201 0.000 2.328 82 I HA 0.430 4.600 4.170 -0.000 0.000 0.287 82 I C 1.173 177.250 176.117 -0.068 0.000 1.012 82 I CA 0.142 61.357 61.300 -0.143 0.000 1.195 82 I CB 0.528 38.381 38.000 -0.246 0.000 1.350 82 I HN 0.689 nan 8.210 nan 0.000 0.464 83 G N 5.187 114.153 108.800 0.277 0.000 2.553 83 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.242 83 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.242 83 G C -0.055 174.856 174.900 0.019 0.000 1.277 83 G CA -0.027 45.127 45.100 0.090 0.000 0.910 83 G HN 0.819 nan 8.290 nan 0.000 0.576 84 S N 1.337 117.063 115.700 0.045 0.000 2.222 84 S HA 0.646 5.116 4.470 -0.000 0.000 0.173 84 S C -1.939 172.759 174.600 0.163 0.000 1.466 84 S CA -0.163 58.115 58.200 0.131 0.000 1.184 84 S CB 1.811 65.154 63.200 0.238 0.000 1.168 84 S HN 0.786 nan 8.310 nan 0.000 0.475 85 P HA 0.286 nan 4.420 nan 0.000 0.278 85 P C 0.023 177.431 177.300 0.180 0.000 1.258 85 P CA -0.365 62.725 63.100 -0.016 0.000 0.811 85 P CB 1.189 32.644 31.700 -0.408 0.000 1.063 86 S N 0.207 116.122 115.700 0.358 0.000 2.562 86 S HA 0.441 4.911 4.470 -0.000 0.000 0.281 86 S C -0.156 174.739 174.600 0.491 0.000 1.333 86 S CA -0.404 58.038 58.200 0.403 0.000 1.052 86 S CB -0.760 62.708 63.200 0.446 0.000 0.884 86 S HN 0.582 nan 8.310 nan 0.000 0.506 87 A N 5.592 128.548 122.820 0.227 0.000 2.323 87 A HA 0.681 5.001 4.320 -0.000 0.000 0.305 87 A C -0.677 176.764 177.584 -0.239 0.000 1.275 87 A CA -0.784 51.164 52.037 -0.148 0.000 0.804 87 A CB 0.626 19.313 19.000 -0.521 0.000 1.152 87 A HN 0.652 nan 8.150 nan 0.000 0.487 88 K N 2.125 122.178 120.400 -0.579 0.000 2.482 88 K HA 0.307 4.627 4.320 -0.000 0.000 0.251 88 K C -0.581 175.721 176.600 -0.498 0.000 0.936 88 K CA -0.491 55.440 56.287 -0.594 0.000 0.791 88 K CB 2.212 34.098 32.500 -1.023 0.000 1.213 88 K HN 0.850 nan 8.250 nan 0.000 0.428 89 E N 0.013 120.161 120.200 -0.088 0.000 2.442 89 E HA 0.096 4.446 4.350 -0.000 0.000 0.262 89 E C 0.845 177.385 176.600 -0.100 0.000 1.004 89 E CA 1.299 57.696 56.400 -0.004 0.000 0.928 89 E CB 0.319 30.061 29.700 0.070 0.000 0.937 89 E HN 0.871 nan 8.360 nan 0.000 0.446 90 G N 2.553 111.337 108.800 -0.027 0.000 2.279 90 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.223 90 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.223 90 G C -0.188 174.768 174.900 0.094 0.000 1.015 90 G CA -0.301 44.806 45.100 0.011 0.000 0.621 90 G HN 0.473 nan 8.290 nan 0.000 0.506 91 Y N 2.175 122.458 120.300 -0.027 0.000 2.881 91 Y HA 0.241 4.791 4.550 -0.000 0.000 0.335 91 Y C 1.521 177.425 175.900 0.007 0.000 1.263 91 Y CA -0.070 58.013 58.100 -0.029 0.000 1.572 91 Y CB 0.137 38.607 38.460 0.017 0.000 1.237 91 Y HN 0.258 nan 8.280 nan 0.000 0.568 92 R N 4.080 124.680 120.500 0.167 0.000 2.267 92 R HA 0.422 4.762 4.340 -0.000 0.000 0.319 92 R C -0.845 175.555 176.300 0.167 0.000 1.067 92 R CA -0.193 55.974 56.100 0.111 0.000 0.936 92 R CB 0.300 30.635 30.300 0.058 0.000 1.006 92 R HN 0.547 nan 8.270 nan 0.000 0.452 93 L N 3.888 125.189 121.223 0.130 0.000 2.362 93 L HA 0.653 4.993 4.340 -0.000 0.000 0.271 93 L C -0.509 176.417 176.870 0.094 0.000 1.002 93 L CA -1.171 53.753 54.840 0.139 0.000 0.818 93 L CB 1.980 44.084 42.059 0.074 0.000 1.298 93 L HN 0.363 nan 8.230 nan 0.000 0.420 94 V N -1.067 118.914 119.914 0.112 0.000 3.040 94 V HA 1.099 5.219 4.120 -0.000 0.000 0.312 94 V C -0.255 175.829 176.094 -0.018 0.000 1.115 94 V CA -0.153 62.175 62.300 0.048 0.000 0.998 94 V CB 1.599 33.453 31.823 0.053 0.000 1.042 94 V HN 0.897 nan 8.190 nan 0.000 0.433 95 G N 0.596 109.320 108.800 -0.126 0.000 2.494 95 G HA2 0.885 4.845 3.960 -0.000 0.000 0.308 95 G HA3 0.885 4.845 3.960 -0.000 0.000 0.308 95 G C -1.006 173.763 174.900 -0.219 0.000 1.263 95 G CA -0.089 44.837 45.100 -0.290 0.000 0.840 95 G HN 1.605 nan 8.290 nan 0.000 0.479 96 K N 0.310 120.596 120.400 -0.190 0.000 2.571 96 K HA 0.691 5.011 4.320 -0.000 0.000 0.252 96 K C -0.881 175.685 176.600 -0.056 0.000 0.956 96 K CA 0.062 56.286 56.287 -0.105 0.000 0.822 96 K CB 1.506 33.941 32.500 -0.107 0.000 1.286 96 K HN 1.287 nan 8.250 nan 0.000 0.439 97 D N -0.660 119.723 120.400 -0.029 0.000 2.723 97 D HA 0.350 4.990 4.640 -0.000 0.000 0.247 97 D C 1.296 177.593 176.300 -0.004 0.000 1.134 97 D CA 0.526 54.521 54.000 -0.008 0.000 1.099 97 D CB 0.694 41.498 40.800 0.006 0.000 1.287 97 D HN 0.548 nan 8.370 nan 0.000 0.634 98 S N -1.413 114.290 115.700 0.005 0.000 2.537 98 S HA -0.115 4.355 4.470 -0.000 0.000 0.240 98 S C 0.522 175.125 174.600 0.004 0.000 0.981 98 S CA 0.759 58.963 58.200 0.006 0.000 0.948 98 S CB -0.975 62.232 63.200 0.012 0.000 0.759 98 S HN 0.510 nan 8.310 nan 0.000 0.531 99 N N 0.912 119.614 118.700 0.003 0.000 2.275 99 N HA 0.494 5.234 4.740 -0.000 0.000 0.236 99 N C 0.525 176.034 175.510 -0.002 0.000 1.154 99 N CA 0.191 53.243 53.050 0.003 0.000 0.866 99 N CB 1.149 39.640 38.487 0.007 0.000 1.093 99 N HN 0.561 nan 8.380 nan 0.000 0.515 100 G N 0.334 109.130 108.800 -0.007 0.000 2.512 100 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.210 100 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.210 100 G C -1.340 173.547 174.900 -0.022 0.000 1.295 100 G CA -0.854 44.239 45.100 -0.012 0.000 0.934 100 G HN 0.148 nan 8.290 nan 0.000 0.554 101 D N 0.247 120.634 120.400 -0.023 0.000 2.357 101 D HA 0.598 5.238 4.640 -0.000 0.000 0.242 101 D C 0.649 176.933 176.300 -0.027 0.000 1.153 101 D CA 0.541 54.521 54.000 -0.033 0.000 0.918 101 D CB 0.778 41.562 40.800 -0.027 0.000 1.181 101 D HN 0.581 nan 8.370 nan 0.000 0.435 102 I N 0.483 121.031 120.570 -0.037 0.000 2.533 102 I HA 0.320 4.490 4.170 -0.000 0.000 0.290 102 I C -0.298 175.811 176.117 -0.015 0.000 1.056 102 I CA -0.658 60.628 61.300 -0.023 0.000 1.057 102 I CB 2.218 40.203 38.000 -0.026 0.000 1.240 102 I HN 0.154 nan 8.210 nan 0.000 0.423 103 E N 3.818 124.017 120.200 -0.002 0.000 2.278 103 E HA 0.757 5.107 4.350 -0.000 0.000 0.272 103 E C -1.049 175.558 176.600 0.011 0.000 0.890 103 E CA -0.501 55.905 56.400 0.009 0.000 0.770 103 E CB 2.282 31.988 29.700 0.010 0.000 1.212 103 E HN 0.847 nan 8.360 nan 0.000 0.415 104 G N 1.278 110.089 108.800 0.017 0.000 2.600 104 G HA2 0.546 4.506 3.960 -0.000 0.000 0.293 104 G HA3 0.546 4.506 3.960 -0.000 0.000 0.293 104 G C -1.470 173.442 174.900 0.019 0.000 1.408 104 G CA -0.449 44.658 45.100 0.011 0.000 0.782 104 G HN 0.394 nan 8.290 nan 0.000 0.482 105 V N -0.111 119.808 119.914 0.008 0.000 2.960 105 V HA 0.605 4.725 4.120 -0.000 0.000 0.315 105 V C -0.704 175.381 176.094 -0.014 0.000 1.087 105 V CA -0.878 61.432 62.300 0.017 0.000 0.982 105 V CB 1.968 33.805 31.823 0.024 0.000 1.039 105 V HN 0.696 nan 8.190 nan 0.000 0.437 106 L N 3.540 124.754 121.223 -0.015 0.000 2.281 106 L HA 0.665 5.005 4.340 -0.000 0.000 0.285 106 L C 0.222 177.127 176.870 0.058 0.000 1.074 106 L CA 0.332 55.134 54.840 -0.063 0.000 0.817 106 L CB 0.441 42.392 42.059 -0.180 0.000 1.168 106 L HN 0.852 nan 8.230 nan 0.000 0.434 107 K N 3.827 124.297 120.400 0.117 0.000 2.324 107 K HA 0.797 5.117 4.320 -0.000 0.000 0.253 107 K C 0.179 176.913 176.600 0.223 0.000 0.932 107 K CA 0.081 56.451 56.287 0.139 0.000 0.799 107 K CB 1.141 33.659 32.500 0.030 0.000 1.154 107 K HN 0.824 nan 8.250 nan 0.000 0.425 108 I N 1.195 121.815 120.570 0.084 0.000 3.810 108 I HA 0.317 4.487 4.170 -0.000 0.000 0.322 108 I C 0.924 176.864 176.117 -0.296 0.000 1.288 108 I CA -0.177 60.913 61.300 -0.349 0.000 1.143 108 I CB -0.929 36.763 38.000 -0.513 0.000 1.012 108 I HN 0.541 nan 8.210 nan 0.000 0.423 109 V N 2.025 121.854 119.914 -0.142 0.000 2.877 109 V HA 0.152 4.271 4.120 -0.000 0.000 0.294 109 V C 1.435 177.456 176.094 -0.121 0.000 1.280 109 V CA 1.480 63.715 62.300 -0.108 0.000 1.372 109 V CB -1.428 30.351 31.823 -0.073 0.000 0.867 109 V HN 1.427 nan 8.190 nan 0.000 0.513 110 D N 2.168 122.515 120.400 -0.088 0.000 2.755 110 D HA 0.145 4.785 4.640 -0.000 0.000 0.227 110 D C 0.998 177.233 176.300 -0.108 0.000 1.211 110 D CA 2.001 55.960 54.000 -0.069 0.000 0.663 110 D CB -1.935 38.857 40.800 -0.014 0.000 0.983 110 D HN 2.292 nan 8.370 nan 0.000 0.407 111 E N -1.955 118.140 120.200 -0.175 0.000 3.449 111 E HA -0.314 4.036 4.350 -0.000 0.000 0.289 111 E C 0.448 176.862 176.600 -0.309 0.000 0.870 111 E CA 2.510 58.776 56.400 -0.224 0.000 0.946 111 E CB -2.168 27.456 29.700 -0.126 0.000 1.476 111 E HN 1.551 nan 8.360 nan 0.000 0.466 112 E N -1.804 118.240 120.200 -0.260 0.000 2.195 112 E HA 0.554 4.904 4.350 -0.000 0.000 0.271 112 E C -0.132 176.318 176.600 -0.250 0.000 0.923 112 E CA -1.028 55.254 56.400 -0.196 0.000 0.790 112 E CB 0.838 30.562 29.700 0.040 0.000 1.155 112 E HN 0.467 nan 8.360 nan 0.000 0.402 116 E N 2.395 122.573 120.200 -0.036 0.000 2.089 116 E HA 0.727 5.077 4.350 -0.000 0.000 0.284 116 E C -0.359 176.234 176.600 -0.011 0.000 1.023 116 E CA 0.370 56.757 56.400 -0.021 0.000 0.819 116 E CB 1.630 31.323 29.700 -0.012 0.000 1.076 116 E HN 0.771 nan 8.360 nan 0.000 0.396 117 T N 0.320 114.870 114.554 -0.007 0.000 2.598 117 T HA 0.269 4.619 4.350 -0.000 0.000 0.289 117 T C -0.074 174.628 174.700 0.003 0.000 1.056 117 T CA 0.372 62.472 62.100 -0.001 0.000 1.088 117 T CB 0.962 69.829 68.868 -0.001 0.000 1.519 117 T HN 0.478 nan 8.240 nan 0.000 0.488 118 D N 0.873 121.276 120.400 0.005 0.000 2.091 118 D HA 0.003 4.643 4.640 -0.000 0.000 0.199 118 D C 1.053 177.359 176.300 0.009 0.000 0.980 118 D CA 0.950 54.954 54.000 0.006 0.000 0.831 118 D CB 0.218 41.021 40.800 0.006 0.000 0.987 118 D HN 0.405 nan 8.370 nan 0.000 0.460 119 R N 0.196 120.703 120.500 0.011 0.000 2.922 119 R HA 0.417 4.757 4.340 -0.000 0.000 0.256 119 R C -0.854 175.458 176.300 0.021 0.000 1.138 119 R CA -1.005 55.105 56.100 0.015 0.000 0.995 119 R CB 0.580 30.889 30.300 0.015 0.000 1.226 119 R HN 0.010 nan 8.270 nan 0.000 0.481 120 L N 1.600 122.839 121.223 0.028 0.000 2.410 120 L HA 0.249 4.589 4.340 -0.000 0.000 0.273 120 L C -0.426 176.467 176.870 0.039 0.000 1.144 120 L CA -0.139 54.724 54.840 0.040 0.000 0.863 120 L CB 0.108 42.194 42.059 0.046 0.000 1.140 120 L HN 0.417 nan 8.230 nan 0.000 0.463 121 I N 4.008 124.604 120.570 0.044 0.000 2.440 121 I HA 0.186 4.356 4.170 -0.000 0.000 0.294 121 I C 0.260 176.410 176.117 0.055 0.000 0.995 121 I CA -0.532 60.792 61.300 0.040 0.000 1.306 121 I CB 0.671 38.692 38.000 0.034 0.000 1.407 121 I HN 0.557 nan 8.210 nan 0.000 0.501 122 D N 5.595 126.023 120.400 0.046 0.000 2.506 122 D HA 0.014 4.654 4.640 -0.000 0.000 0.234 122 D C 0.588 176.929 176.300 0.068 0.000 1.143 122 D CA 0.190 54.223 54.000 0.054 0.000 0.871 122 D CB 0.525 41.350 40.800 0.041 0.000 1.190 122 D HN 0.269 nan 8.370 nan 0.000 0.459 123 R N 0.795 121.349 120.500 0.089 0.000 2.570 123 R HA 0.299 4.639 4.340 -0.000 0.000 0.277 123 R C 1.316 177.662 176.300 0.077 0.000 1.039 123 R CA 0.645 56.808 56.100 0.104 0.000 1.065 123 R CB 0.282 30.677 30.300 0.158 0.000 0.964 123 R HN 0.726 nan 8.270 nan 0.000 0.428 124 G N 2.055 110.894 108.800 0.064 0.000 2.157 124 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.248 124 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.248 124 G C 0.170 175.100 174.900 0.051 0.000 0.979 124 G CA 0.201 45.333 45.100 0.052 0.000 0.650 124 G HN 0.589 nan 8.290 nan 0.000 0.529 125 T N 1.679 116.266 114.554 0.055 0.000 2.834 125 T HA 0.446 4.796 4.350 -0.000 0.000 0.298 125 T C 0.378 175.124 174.700 0.075 0.000 0.966 125 T CA 0.288 62.421 62.100 0.056 0.000 1.141 125 T CB 1.082 69.975 68.868 0.042 0.000 0.905 125 T HN 0.428 nan 8.240 nan 0.000 0.535 126 E N 1.681 121.943 120.200 0.103 0.000 2.343 126 E HA 0.473 4.823 4.350 -0.000 0.000 0.269 126 E C 0.014 176.747 176.600 0.221 0.000 1.047 126 E CA -0.663 55.821 56.400 0.140 0.000 0.874 126 E CB 0.876 30.647 29.700 0.119 0.000 1.033 126 E HN 0.488 nan 8.360 nan 0.000 0.409 127 V N -0.848 119.199 119.914 0.221 0.000 2.914 127 V HA 0.809 4.929 4.120 -0.000 0.000 0.314 127 V C -0.180 176.072 176.094 0.264 0.000 1.084 127 V CA -0.646 61.808 62.300 0.258 0.000 0.963 127 V CB 2.257 34.168 31.823 0.145 0.000 1.025 127 V HN 0.584 nan 8.190 nan 0.000 0.432 128 T N 2.296 117.024 114.554 0.290 0.000 2.906 128 T HA 0.668 5.018 4.350 -0.000 0.000 0.295 128 T C -0.908 173.960 174.700 0.280 0.000 1.075 128 T CA -0.225 62.027 62.100 0.254 0.000 1.005 128 T CB 1.255 70.362 68.868 0.397 0.000 1.136 128 T HN 0.526 nan 8.240 nan 0.000 0.498 129 F N 2.623 122.734 119.950 0.268 0.000 2.578 129 F HA 0.216 4.743 4.527 -0.000 0.000 0.376 129 F C 1.115 176.931 175.800 0.027 0.000 1.085 129 F CA -0.631 57.367 58.000 -0.004 0.000 1.260 129 F CB 0.174 38.951 39.000 -0.371 0.000 1.095 129 F HN 0.339 nan 8.300 nan 0.000 0.573 130 K N 5.700 126.226 120.400 0.209 0.000 2.412 130 K HA 0.140 4.460 4.320 -0.000 0.000 0.284 130 K C -2.404 174.239 176.600 0.072 0.000 1.046 130 K CA -1.382 54.977 56.287 0.119 0.000 0.999 130 K CB 0.282 32.824 32.500 0.070 0.000 0.941 130 K HN 0.208 nan 8.250 nan 0.000 0.474 131 P HA -0.060 nan 4.420 nan 0.000 0.263 131 P C -1.136 176.195 177.300 0.052 0.000 1.175 131 P CA 0.488 63.638 63.100 0.083 0.000 0.761 131 P CB 0.430 32.185 31.700 0.092 0.000 0.794 132 D N 2.860 123.289 120.400 0.048 0.000 2.826 132 D HA 0.120 4.760 4.640 -0.000 0.000 0.239 132 D C -1.734 174.591 176.300 0.042 0.000 1.329 132 D CA -0.419 53.597 54.000 0.028 0.000 0.854 132 D CB -0.494 40.283 40.800 -0.040 0.000 1.494 132 D HN 0.034 nan 8.370 nan 0.000 0.540 133 F N 2.481 122.404 119.950 -0.046 0.000 2.420 133 F HA 0.550 5.077 4.527 -0.000 0.000 0.352 133 F C 0.096 175.867 175.800 -0.048 0.000 1.108 133 F CA 0.022 57.992 58.000 -0.050 0.000 1.162 133 F CB 0.481 39.454 39.000 -0.046 0.000 1.118 133 F HN 0.062 nan 8.300 nan 0.000 0.510 134 R N 4.101 124.339 120.500 -0.435 0.000 2.673 134 R HA 0.363 4.703 4.340 -0.000 0.000 0.281 134 R C -1.508 174.578 176.300 -0.356 0.000 0.991 134 R CA -1.011 54.937 56.100 -0.255 0.000 0.896 134 R CB 2.163 32.361 30.300 -0.170 0.000 1.201 134 R HN 0.586 nan 8.270 nan 0.000 0.457 135 E N 1.477 121.585 120.200 -0.153 0.000 2.191 135 E HA 0.225 4.575 4.350 -0.000 0.000 0.263 135 E C -1.327 175.241 176.600 -0.052 0.000 0.881 135 E CA -0.383 55.951 56.400 -0.110 0.000 0.757 135 E CB 1.410 31.098 29.700 -0.021 0.000 1.147 135 E HN 0.430 nan 8.360 nan 0.000 0.414 136 E N 3.176 123.361 120.200 -0.025 0.000 2.642 136 E HA 0.321 4.671 4.350 -0.000 0.000 0.284 136 E C 0.033 176.693 176.600 0.100 0.000 1.039 136 E CA -0.166 56.247 56.400 0.022 0.000 0.777 136 E CB 1.396 31.100 29.700 0.007 0.000 1.473 136 E HN 0.824 nan 8.360 nan 0.000 0.388 137 G N 3.449 112.282 108.800 0.054 0.000 2.543 137 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.286 137 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.286 137 G C 0.312 175.167 174.900 -0.075 0.000 1.153 137 G CA 0.336 45.464 45.100 0.047 0.000 0.968 137 G HN 0.541 nan 8.290 nan 0.000 0.544 138 D N 1.029 121.297 120.400 -0.221 0.000 2.339 138 D HA 0.347 4.987 4.640 -0.000 0.000 0.217 138 D C 0.533 176.328 176.300 -0.841 0.000 1.050 138 D CA 0.464 54.080 54.000 -0.640 0.000 0.856 138 D CB 0.024 40.255 40.800 -0.948 0.000 0.922 138 D HN 0.198 nan 8.370 nan 0.000 0.518 139 F N 0.180 119.999 119.950 -0.218 0.000 2.523 139 F HA 0.493 5.020 4.527 -0.000 0.000 0.329 139 F C 0.496 176.177 175.800 -0.197 0.000 1.061 139 F CA -1.044 56.849 58.000 -0.178 0.000 0.967 139 F CB 1.744 40.684 39.000 -0.100 0.000 1.218 139 F HN -0.374 nan 8.300 nan 0.000 0.480 140 I N 3.259 123.835 120.570 0.011 0.000 2.418 140 I HA 0.355 4.525 4.170 -0.000 0.000 0.287 140 I C -1.409 174.595 176.117 -0.189 0.000 1.008 140 I CA -0.697 60.481 61.300 -0.203 0.000 1.104 140 I CB 1.691 39.522 38.000 -0.283 0.000 1.264 140 I HN 0.276 nan 8.210 nan 0.000 0.438 141 L N 6.062 127.111 121.223 -0.289 0.000 2.343 141 L HA 0.699 5.039 4.340 -0.000 0.000 0.278 141 L C -0.109 176.576 176.870 -0.308 0.000 0.996 141 L CA -0.059 54.640 54.840 -0.235 0.000 0.831 141 L CB 1.853 43.803 42.059 -0.181 0.000 1.232 141 L HN 0.563 nan 8.230 nan 0.000 0.413 142 T N 3.235 117.650 114.554 -0.232 0.000 2.886 142 T HA 0.573 4.923 4.350 -0.000 0.000 0.330 142 T C -2.996 171.618 174.700 -0.144 0.000 1.488 142 T CA -1.266 60.728 62.100 -0.177 0.000 1.054 142 T CB 2.016 70.816 68.868 -0.114 0.000 1.348 142 T HN 0.145 nan 8.240 nan 0.000 0.489 143 P HA 0.298 nan 4.420 nan 0.000 0.272 143 P C -0.597 176.620 177.300 -0.138 0.000 1.223 143 P CA 0.381 63.280 63.100 -0.335 0.000 0.784 143 P CB -0.164 31.192 31.700 -0.574 0.000 0.923 144 Y N -1.960 118.405 120.300 0.108 0.000 3.929 144 Y HA -0.191 4.359 4.550 -0.000 0.000 0.225 144 Y C 1.523 177.454 175.900 0.051 0.000 1.200 144 Y CA -0.172 57.973 58.100 0.075 0.000 1.791 144 Y CB -2.942 35.548 38.460 0.050 0.000 1.561 144 Y HN 0.289 nan 8.280 nan 0.000 0.657 145 L N -0.200 121.117 121.223 0.158 0.000 2.127 145 L HA -0.162 4.178 4.340 -0.000 0.000 0.211 145 L C 1.312 178.245 176.870 0.106 0.000 1.089 145 L CA 1.875 56.776 54.840 0.101 0.000 0.757 145 L CB -0.085 42.008 42.059 0.057 0.000 0.899 145 L HN 0.277 nan 8.230 nan 0.000 0.434 146 D N 0.007 120.501 120.400 0.157 0.000 2.380 146 D HA 0.043 4.683 4.640 -0.000 0.000 0.230 146 D C -0.368 176.005 176.300 0.123 0.000 1.154 146 D CA -0.015 54.078 54.000 0.157 0.000 0.859 146 D CB 0.786 41.751 40.800 0.274 0.000 1.045 146 D HN -0.045 nan 8.370 nan 0.000 0.495 147 D N 2.755 123.068 120.400 -0.145 0.000 2.696 147 D HA 0.105 4.745 4.640 -0.000 0.000 0.269 147 D C 0.939 177.151 176.300 -0.147 0.000 1.319 147 D CA -0.261 53.570 54.000 -0.283 0.000 0.826 147 D CB 0.237 40.458 40.800 -0.966 0.000 1.086 147 D HN 0.173 nan 8.370 nan 0.000 0.481 148 R N 0.053 120.541 120.500 -0.021 0.000 2.189 148 R HA -0.001 4.339 4.340 -0.000 0.000 0.223 148 R C 1.842 178.209 176.300 0.112 0.000 1.092 148 R CA 0.245 56.373 56.100 0.045 0.000 0.989 148 R CB -0.441 29.907 30.300 0.081 0.000 0.876 148 R HN 0.374 nan 8.270 nan 0.000 0.457 149 L N -0.098 121.177 121.223 0.086 0.000 2.240 149 L HA 0.020 4.360 4.340 -0.000 0.000 0.211 149 L C 1.908 178.877 176.870 0.165 0.000 1.106 149 L CA 1.101 56.012 54.840 0.117 0.000 0.793 149 L CB -0.410 41.680 42.059 0.052 0.000 0.927 149 L HN 0.210 nan 8.230 nan 0.000 0.446 150 G N -0.928 107.907 108.800 0.057 0.000 2.403 150 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.216 150 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.216 150 G C 1.489 176.410 174.900 0.035 0.000 1.154 150 G CA 0.699 45.789 45.100 -0.015 0.000 0.784 150 G HN 0.237 nan 8.290 nan 0.000 0.538 151 V N -0.416 119.568 119.914 0.115 0.000 2.407 151 V HA -0.134 3.986 4.120 -0.000 0.000 0.248 151 V C 2.226 178.465 176.094 0.241 0.000 1.055 151 V CA 1.738 64.191 62.300 0.256 0.000 1.049 151 V CB -0.517 31.414 31.823 0.180 0.000 0.662 151 V HN 0.630 nan 8.190 nan 0.000 0.455 152 W N 1.024 122.339 121.300 0.026 0.000 2.381 152 W HA -0.185 4.475 4.660 -0.000 0.000 0.301 152 W C 2.508 179.021 176.519 -0.010 0.000 1.205 152 W CA 2.112 59.463 57.345 0.010 0.000 1.285 152 W CB -0.349 29.120 29.460 0.016 0.000 1.133 152 W HN 0.130 nan 8.180 nan 0.000 0.521 153 T N 0.648 115.335 114.554 0.222 0.000 2.746 153 T HA -0.217 4.133 4.350 -0.000 0.000 0.267 153 T C 1.934 176.485 174.700 -0.249 0.000 1.039 153 T CA 2.011 64.103 62.100 -0.013 0.000 1.142 153 T CB -0.906 67.947 68.868 -0.025 0.000 0.866 153 T HN 0.259 nan 8.240 nan 0.000 0.444 154 A N 1.195 123.902 122.820 -0.188 0.000 1.908 154 A HA -0.017 4.303 4.320 -0.000 0.000 0.218 154 A C 2.271 179.758 177.584 -0.161 0.000 1.181 154 A CA 1.283 53.194 52.037 -0.210 0.000 0.627 154 A CB -0.842 18.051 19.000 -0.178 0.000 0.818 154 A HN 0.494 nan 8.150 nan 0.000 0.445 155 L N -0.854 120.304 121.223 -0.108 0.000 2.141 155 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 155 L C 2.635 179.264 176.870 -0.401 0.000 1.094 155 L CA 0.937 55.686 54.840 -0.152 0.000 0.763 155 L CB -0.419 41.583 42.059 -0.095 0.000 0.908 155 L HN 0.343 nan 8.230 nan 0.000 0.437 156 E N 0.281 120.158 120.200 -0.539 0.000 2.028 156 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 156 E C 2.264 178.594 176.600 -0.451 0.000 0.988 156 E CA 0.935 57.003 56.400 -0.553 0.000 0.799 156 E CB -0.296 29.017 29.700 -0.643 0.000 0.755 156 E HN 0.410 nan 8.360 nan 0.000 0.447 157 L N 0.632 121.616 121.223 -0.399 0.000 2.081 157 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 157 L C 2.194 178.745 176.870 -0.532 0.000 1.080 157 L CA 1.526 56.147 54.840 -0.366 0.000 0.754 157 L CB -0.303 41.562 42.059 -0.322 0.000 0.893 157 L HN 0.055 nan 8.230 nan 0.000 0.433 158 A N -0.612 121.801 122.820 -0.677 0.000 2.067 158 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 158 A C 2.150 179.024 177.584 -1.184 0.000 1.158 158 A CA 1.249 52.698 52.037 -0.979 0.000 0.661 158 A CB -0.301 18.107 19.000 -0.986 0.000 0.801 158 A HN 0.422 nan 8.150 nan 0.000 0.452 159 K N -0.695 119.085 120.400 -1.034 0.000 2.209 159 K HA -0.107 4.213 4.320 -0.000 0.000 0.204 159 K C 1.692 178.129 176.600 -0.272 0.000 1.048 159 K CA 1.740 57.559 56.287 -0.780 0.000 0.940 159 K CB -0.081 32.186 32.500 -0.388 0.000 0.729 159 K HN 0.742 nan 8.250 nan 0.000 0.451 160 T N -2.413 111.984 114.554 -0.262 0.000 2.969 160 T HA 0.131 4.481 4.350 -0.000 0.000 0.258 160 T C 0.405 175.041 174.700 -0.107 0.000 0.962 160 T CA -0.556 61.499 62.100 -0.075 0.000 0.903 160 T CB -0.034 68.799 68.868 -0.058 0.000 1.177 160 T HN -0.071 nan 8.240 nan 0.000 0.511 161 L N 2.797 123.803 121.223 -0.362 0.000 2.578 161 L HA 0.221 4.561 4.340 -0.000 0.000 0.279 161 L C 1.327 177.945 176.870 -0.420 0.000 1.227 161 L CA 0.673 55.212 54.840 -0.502 0.000 0.900 161 L CB 0.518 42.006 42.059 -0.952 0.000 1.144 161 L HN 0.356 nan 8.230 nan 0.000 0.496 162 E N 3.306 123.250 120.200 -0.427 0.000 2.152 162 E HA 0.076 4.426 4.350 -0.000 0.000 0.195 162 E C -0.304 176.053 176.600 -0.405 0.000 0.934 162 E CA 0.093 56.072 56.400 -0.702 0.000 0.869 162 E CB 0.225 29.466 29.700 -0.766 0.000 0.842 162 E HN 0.716 nan 8.360 nan 0.000 0.472 163 H N -0.701 118.240 119.070 -0.215 0.000 2.589 163 H HA 0.569 5.125 4.556 -0.000 0.000 0.335 163 H C -0.253 175.028 175.328 -0.077 0.000 1.019 163 H CA -0.157 55.838 56.048 -0.089 0.000 1.213 163 H CB 1.711 31.418 29.762 -0.091 0.000 1.472 163 H HN 0.379 nan 8.280 nan 0.000 0.508 164 G N 2.215 111.049 108.800 0.057 0.000 2.336 164 G HA2 0.217 4.177 3.960 -0.000 0.000 0.300 164 G HA3 0.217 4.177 3.960 -0.000 0.000 0.300 164 G C -1.781 173.146 174.900 0.046 0.000 1.375 164 G CA -0.911 44.198 45.100 0.014 0.000 0.885 164 G HN 0.457 nan 8.290 nan 0.000 0.599 165 I N 0.374 120.924 120.570 -0.032 0.000 2.509 165 I HA 0.557 4.727 4.170 -0.000 0.000 0.293 165 I C -0.376 175.660 176.117 -0.136 0.000 1.020 165 I CA -0.923 60.330 61.300 -0.078 0.000 1.088 165 I CB 2.062 39.951 38.000 -0.185 0.000 1.267 165 I HN 0.305 nan 8.210 nan 0.000 0.430 166 I N 5.291 125.799 120.570 -0.104 0.000 2.418 166 I HA 0.585 4.755 4.170 -0.000 0.000 0.287 166 I C -0.307 175.586 176.117 -0.375 0.000 1.008 166 I CA -0.452 60.675 61.300 -0.288 0.000 1.104 166 I CB 1.927 39.808 38.000 -0.199 0.000 1.264 166 I HN 0.576 nan 8.210 nan 0.000 0.438 167 A N 6.564 129.025 122.820 -0.598 0.000 2.356 167 A HA 0.811 5.131 4.320 -0.000 0.000 0.310 167 A C -1.234 176.080 177.584 -0.450 0.000 1.075 167 A CA -0.343 51.447 52.037 -0.412 0.000 0.746 167 A CB 0.671 19.425 19.000 -0.411 0.000 1.221 167 A HN 0.514 nan 8.150 nan 0.000 0.443 168 F N 1.964 121.939 119.950 0.041 0.000 2.404 168 F HA 0.497 5.024 4.527 -0.000 0.000 0.354 168 F C 1.240 177.093 175.800 0.087 0.000 1.122 168 F CA -0.060 57.973 58.000 0.056 0.000 1.080 168 F CB 2.011 41.035 39.000 0.040 0.000 1.131 168 F HN 0.630 nan 8.300 nan 0.000 0.471 169 T N -0.548 114.153 114.554 0.246 0.000 2.923 169 T HA 0.749 5.099 4.350 -0.000 0.000 0.281 169 T C -0.570 174.216 174.700 0.144 0.000 0.995 169 T CA -0.733 61.480 62.100 0.189 0.000 0.985 169 T CB 1.575 70.546 68.868 0.172 0.000 1.114 169 T HN 0.579 nan 8.240 nan 0.000 0.548 170 C N 0.594 119.963 119.300 0.116 0.000 2.712 170 C HA 0.647 5.107 4.460 -0.000 0.000 0.308 170 C C 0.021 175.153 174.990 0.237 0.000 1.201 170 C CA -0.525 58.506 59.018 0.022 0.000 1.554 170 C CB 0.330 27.966 27.740 -0.173 0.000 2.117 170 C HN 1.056 nan 8.230 nan 0.000 0.480 171 W N 0.970 122.260 121.300 -0.017 0.000 3.520 171 W HA -0.175 4.485 4.660 -0.000 0.000 0.305 171 W C 1.543 178.016 176.519 -0.077 0.000 1.150 171 W CA 1.344 58.671 57.345 -0.031 0.000 0.656 171 W CB -1.378 28.073 29.460 -0.015 0.000 2.198 171 W HN 0.998 nan 8.180 nan 0.000 1.417 172 E N 1.217 121.446 120.200 0.048 0.000 2.160 172 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 172 E C 1.596 178.083 176.600 -0.188 0.000 0.991 172 E CA 1.631 57.939 56.400 -0.154 0.000 0.810 172 E CB 0.110 29.555 29.700 -0.426 0.000 0.742 172 E HN 0.309 nan 8.360 nan 0.000 0.466 173 E N -0.522 119.591 120.200 -0.144 0.000 2.435 173 E HA -0.078 4.272 4.350 -0.000 0.000 0.195 173 E C 0.250 176.881 176.600 0.051 0.000 1.029 173 E CA 0.473 56.831 56.400 -0.071 0.000 0.865 173 E CB -0.071 29.586 29.700 -0.072 0.000 0.833 173 E HN 0.289 nan 8.360 nan 0.000 0.510 174 H N -1.212 117.861 119.070 0.004 0.000 2.439 174 H HA 0.321 4.877 4.556 -0.000 0.000 0.228 174 H C 0.658 176.001 175.328 0.025 0.000 1.423 174 H CA 0.494 56.563 56.048 0.035 0.000 1.386 174 H CB 0.067 29.875 29.762 0.078 0.000 1.641 174 H HN 0.158 nan 8.280 nan 0.000 0.508 175 G N 1.002 109.752 108.800 -0.083 0.000 2.205 175 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.261 175 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.261 175 G C 1.088 175.926 174.900 -0.102 0.000 0.980 175 G CA 0.546 45.576 45.100 -0.116 0.000 0.632 175 G HN 1.441 nan 8.290 nan 0.000 0.533 176 G N -0.581 108.206 108.800 -0.023 0.000 2.575 176 G HA2 0.377 4.337 3.960 -0.000 0.000 0.267 176 G HA3 0.377 4.337 3.960 -0.000 0.000 0.267 176 G C 1.482 176.280 174.900 -0.169 0.000 1.264 176 G CA 1.923 47.009 45.100 -0.024 0.000 0.935 176 G HN 2.581 nan 8.290 nan 0.000 0.568 177 G N -2.874 105.817 108.800 -0.183 0.000 2.183 177 G HA2 0.172 4.132 3.960 -0.000 0.000 0.168 177 G HA3 0.172 4.132 3.960 -0.000 0.000 0.168 177 G C 1.263 176.038 174.900 -0.208 0.000 1.008 177 G CA 1.563 46.501 45.100 -0.269 0.000 0.677 177 G HN 2.410 nan 8.290 nan 0.000 0.498 178 S N -1.316 114.281 115.700 -0.172 0.000 2.641 178 S HA 0.247 4.717 4.470 -0.000 0.000 0.239 178 S C 2.026 176.131 174.600 -0.825 0.000 1.081 178 S CA 1.285 59.159 58.200 -0.543 0.000 0.904 178 S CB 0.137 63.357 63.200 0.033 0.000 0.803 178 S HN 0.606 nan 8.310 nan 0.000 0.510 179 V N 3.025 122.701 119.914 -0.396 0.000 2.469 179 V HA -0.110 4.010 4.120 -0.000 0.000 0.251 179 V C 3.123 179.001 176.094 -0.361 0.000 1.064 179 V CA 1.709 63.785 62.300 -0.375 0.000 1.066 179 V CB -1.402 30.160 31.823 -0.433 0.000 0.667 179 V HN 0.672 nan 8.190 nan 0.000 0.461 180 A N 0.419 123.050 122.820 -0.314 0.000 1.917 180 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 180 A C 2.068 179.653 177.584 0.002 0.000 1.182 180 A CA 2.410 54.368 52.037 -0.132 0.000 0.633 180 A CB -0.718 18.245 19.000 -0.061 0.000 0.819 180 A HN 0.823 nan 8.150 nan 0.000 0.448 181 Y N -1.584 118.757 120.300 0.069 0.000 2.420 181 Y HA 0.301 4.851 4.550 -0.000 0.000 0.292 181 Y C 1.698 177.697 175.900 0.166 0.000 1.119 181 Y CA 0.312 58.476 58.100 0.106 0.000 1.229 181 Y CB -0.726 37.782 38.460 0.079 0.000 1.026 181 Y HN 0.122 nan 8.280 nan 0.000 0.554 182 L N 0.605 121.903 121.223 0.125 0.000 2.093 182 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 182 L C 2.796 179.850 176.870 0.306 0.000 1.085 182 L CA 1.100 56.123 54.840 0.305 0.000 0.755 182 L CB -0.793 41.423 42.059 0.261 0.000 0.904 182 L HN 0.411 nan 8.230 nan 0.000 0.435 183 A N 0.322 123.196 122.820 0.091 0.000 1.930 183 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 183 A C 2.461 180.200 177.584 0.258 0.000 1.175 183 A CA 1.655 53.768 52.037 0.126 0.000 0.627 183 A CB -0.508 18.430 19.000 -0.103 0.000 0.815 183 A HN 0.364 nan 8.150 nan 0.000 0.443 184 R N -1.967 118.529 120.500 -0.006 0.000 2.062 184 R HA -0.187 4.153 4.340 -0.000 0.000 0.231 184 R C 2.040 178.295 176.300 -0.075 0.000 1.136 184 R CA 1.800 57.601 56.100 -0.499 0.000 0.948 184 R CB -0.490 29.711 30.300 -0.164 0.000 0.845 184 R HN 0.636 nan 8.270 nan 0.000 0.430 185 W N 1.211 122.517 121.300 0.010 0.000 2.381 185 W HA -0.059 4.601 4.660 -0.000 0.000 0.301 185 W C 1.696 178.274 176.519 0.099 0.000 1.205 185 W CA 1.342 58.713 57.345 0.043 0.000 1.285 185 W CB -0.220 29.292 29.460 0.087 0.000 1.133 185 W HN 0.061 nan 8.180 nan 0.000 0.521 186 I N -0.645 120.040 120.570 0.192 0.000 2.226 186 I HA -0.325 3.845 4.170 -0.000 0.000 0.245 186 I C 2.320 178.491 176.117 0.090 0.000 1.100 186 I CA 1.683 63.077 61.300 0.157 0.000 1.374 186 I CB -0.831 37.467 38.000 0.496 0.000 1.057 186 I HN 0.015 nan 8.210 nan 0.000 0.413 187 Y N 1.606 121.931 120.300 0.043 0.000 2.242 187 Y HA -0.198 4.352 4.550 -0.000 0.000 0.291 187 Y C 2.338 178.115 175.900 -0.206 0.000 1.137 187 Y CA 1.613 59.632 58.100 -0.135 0.000 1.181 187 Y CB -0.061 38.314 38.460 -0.142 0.000 0.989 187 Y HN 0.152 nan 8.280 nan 0.000 0.527 188 E N -1.262 118.805 120.200 -0.222 0.000 2.230 188 E HA -0.072 4.278 4.350 -0.000 0.000 0.192 188 E C 1.709 177.976 176.600 -0.556 0.000 0.987 188 E CA 1.350 57.579 56.400 -0.285 0.000 0.841 188 E CB 0.144 29.782 29.700 -0.102 0.000 0.783 188 E HN 0.429 nan 8.360 nan 0.000 0.481 189 T N -0.464 113.609 114.554 -0.802 0.000 3.039 189 T HA 0.064 4.414 4.350 -0.000 0.000 0.250 189 T C 0.910 174.721 174.700 -1.482 0.000 1.052 189 T CA 0.494 61.885 62.100 -1.180 0.000 1.125 189 T CB 0.101 67.948 68.868 -1.702 0.000 0.908 189 T HN 0.056 nan 8.240 nan 0.000 0.473 190 F N -0.143 119.315 119.950 -0.820 0.000 2.706 190 F HA 0.333 4.860 4.527 -0.000 0.000 0.313 190 F C 0.417 175.885 175.800 -0.553 0.000 1.096 190 F CA -0.806 56.817 58.000 -0.629 0.000 1.219 190 F CB -0.297 38.468 39.000 -0.392 0.000 1.051 190 F HN 0.196 nan 8.300 nan 0.000 0.568 191 H N -1.251 117.666 119.070 -0.255 0.000 2.820 191 H HA -0.119 4.437 4.556 -0.000 0.000 0.295 191 H C -0.438 174.732 175.328 -0.263 0.000 1.187 191 H CA 0.000 55.810 56.048 -0.398 0.000 1.144 191 H CB -2.051 27.531 29.762 -0.300 0.000 1.354 191 H HN 0.013 nan 8.280 nan 0.000 0.395 192 V N 1.317 121.150 119.914 -0.135 0.000 2.465 192 V HA 0.176 4.296 4.120 -0.000 0.000 0.279 192 V C 1.162 176.994 176.094 -0.437 0.000 1.045 192 V CA 0.616 62.841 62.300 -0.125 0.000 0.938 192 V CB 1.618 33.451 31.823 0.017 0.000 0.986 192 V HN 0.575 nan 8.190 nan 0.000 0.467 193 K N 2.909 123.043 120.400 -0.443 0.000 2.589 193 K HA 0.396 4.716 4.320 -0.000 0.000 0.198 193 K C -0.106 176.292 176.600 -0.336 0.000 1.114 193 K CA -0.457 55.355 56.287 -0.792 0.000 1.070 193 K CB 0.642 32.929 32.500 -0.354 0.000 0.860 193 K HN 0.591 nan 8.250 nan 0.000 0.536 194 Q N 1.617 121.396 119.800 -0.036 0.000 2.337 194 Q HA 0.393 4.733 4.340 -0.000 0.000 0.266 194 Q C -0.985 175.335 176.000 0.534 0.000 1.023 194 Q CA -0.831 55.080 55.803 0.179 0.000 0.829 194 Q CB 2.295 31.142 28.738 0.182 0.000 1.306 194 Q HN 0.396 nan 8.270 nan 0.000 0.449 195 S N 1.882 117.938 115.700 0.593 0.000 2.618 195 S HA 0.776 5.246 4.470 -0.000 0.000 0.277 195 S C -1.119 173.808 174.600 0.545 0.000 1.138 195 S CA -0.852 57.724 58.200 0.627 0.000 0.844 195 S CB 1.183 64.789 63.200 0.676 0.000 1.127 195 S HN 0.498 nan 8.310 nan 0.000 0.474 196 L N 1.769 123.258 121.223 0.444 0.000 2.410 196 L HA 0.551 4.891 4.340 -0.000 0.000 0.270 196 L C -1.140 175.948 176.870 0.363 0.000 0.983 196 L CA -1.002 54.052 54.840 0.357 0.000 0.822 196 L CB 1.830 44.048 42.059 0.264 0.000 1.285 196 L HN 0.605 nan 8.230 nan 0.000 0.409 197 I N 2.145 122.877 120.570 0.270 0.000 2.297 197 I HA 0.103 4.273 4.170 -0.000 0.000 0.291 197 I C 0.103 176.155 176.117 -0.108 0.000 1.033 197 I CA -0.332 61.024 61.300 0.094 0.000 1.253 197 I CB 1.201 39.225 38.000 0.041 0.000 1.396 197 I HN 0.614 nan 8.210 nan 0.000 0.476 198 C N 6.975 126.236 119.300 -0.065 0.000 2.116 198 C HA 0.487 4.947 4.460 -0.000 0.000 0.367 198 C C 0.022 174.880 174.990 -0.220 0.000 1.039 198 C CA 0.020 58.935 59.018 -0.171 0.000 1.465 198 C CB -1.412 26.106 27.740 -0.370 0.000 1.783 198 C HN 0.797 nan 8.230 nan 0.000 0.470 199 D N 2.612 122.790 120.400 -0.369 0.000 2.610 199 D HA 0.537 5.177 4.640 -0.000 0.000 0.271 199 D C -1.127 175.137 176.300 -0.061 0.000 1.174 199 D CA -0.423 53.452 54.000 -0.208 0.000 0.949 199 D CB 1.711 42.424 40.800 -0.145 0.000 1.430 199 D HN 0.220 nan 8.370 nan 0.000 0.467 200 I N 0.965 121.643 120.570 0.179 0.000 2.412 200 I HA 0.359 4.529 4.170 -0.000 0.000 0.296 200 I C 1.038 177.288 176.117 0.222 0.000 0.987 200 I CA -0.411 61.017 61.300 0.212 0.000 1.180 200 I CB 0.932 39.003 38.000 0.119 0.000 1.340 200 I HN 0.285 nan 8.210 nan 0.000 0.455 201 T N 4.631 119.265 114.554 0.133 0.000 2.844 201 T HA 0.527 4.877 4.350 -0.000 0.000 0.274 201 T C -0.950 173.617 174.700 -0.222 0.000 0.991 201 T CA -0.469 61.492 62.100 -0.233 0.000 0.983 201 T CB 0.880 69.660 68.868 -0.148 0.000 1.310 201 T HN 0.355 nan 8.240 nan 0.000 0.596 202 W N 1.366 122.690 121.300 0.040 0.000 2.449 202 W HA 0.538 5.198 4.660 -0.000 0.000 0.331 202 W C -0.515 176.030 176.519 0.043 0.000 1.119 202 W CA -0.844 56.520 57.345 0.033 0.000 1.240 202 W CB 0.636 30.095 29.460 -0.002 0.000 1.251 202 W HN 0.277 nan 8.180 nan 0.000 0.576 203 V N 2.784 122.875 119.914 0.294 0.000 2.555 203 V HA 0.321 4.441 4.120 -0.000 0.000 0.286 203 V C 0.319 176.512 176.094 0.164 0.000 1.044 203 V CA 0.659 63.073 62.300 0.191 0.000 1.026 203 V CB 0.886 32.798 31.823 0.148 0.000 0.981 203 V HN 0.581 nan 8.190 nan 0.000 0.480 204 T N 2.547 117.171 114.554 0.117 0.000 2.843 204 T HA 0.235 4.585 4.350 -0.000 0.000 0.302 204 T C 0.832 175.557 174.700 0.042 0.000 1.232 204 T CA -0.456 61.686 62.100 0.069 0.000 1.009 204 T CB 1.763 70.682 68.868 0.085 0.000 1.254 204 T HN 0.830 nan 8.240 nan 0.000 0.504 205 E N 0.615 120.825 120.200 0.017 0.000 2.267 205 E HA -0.068 4.282 4.350 -0.000 0.000 0.197 205 E C 1.584 178.193 176.600 0.015 0.000 0.998 205 E CA 1.772 58.178 56.400 0.010 0.000 0.830 205 E CB -0.555 29.143 29.700 -0.003 0.000 0.751 205 E HN 0.769 nan 8.360 nan 0.000 0.491 206 G N 0.390 109.204 108.800 0.024 0.000 2.719 206 G HA2 0.186 4.146 3.960 -0.000 0.000 0.211 206 G HA3 0.186 4.146 3.960 -0.000 0.000 0.211 206 G C 0.271 175.194 174.900 0.038 0.000 1.140 206 G CA 0.147 45.262 45.100 0.026 0.000 0.790 206 G HN 0.125 nan 8.290 nan 0.000 0.529 207 V N 1.795 121.743 119.914 0.057 0.000 2.325 207 V HA 0.335 4.455 4.120 -0.000 0.000 0.280 207 V C -0.873 175.263 176.094 0.070 0.000 1.016 207 V CA -0.908 61.435 62.300 0.072 0.000 0.818 207 V CB 1.308 33.198 31.823 0.111 0.000 1.019 207 V HN 0.252 nan 8.190 nan 0.000 0.434 208 E N 2.772 122.998 120.200 0.043 0.000 2.242 208 E HA 0.703 5.053 4.350 -0.000 0.000 0.275 208 E C 0.103 176.722 176.600 0.031 0.000 1.002 208 E CA -0.732 55.690 56.400 0.036 0.000 0.841 208 E CB 2.041 31.745 29.700 0.007 0.000 1.109 208 E HN 0.755 nan 8.360 nan 0.000 0.394 209 A N 1.501 124.356 122.820 0.059 0.000 2.520 209 A HA 0.381 4.701 4.320 -0.000 0.000 0.245 209 A C 1.264 178.761 177.584 -0.145 0.000 1.072 209 A CA 0.769 52.847 52.037 0.068 0.000 0.761 209 A CB -0.581 18.570 19.000 0.252 0.000 1.004 209 A HN 0.869 nan 8.150 nan 0.000 0.499 210 G N 1.345 109.954 108.800 -0.319 0.000 2.184 210 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.264 210 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.264 210 G C 0.828 175.549 174.900 -0.298 0.000 0.975 210 G CA 0.718 45.378 45.100 -0.734 0.000 0.642 210 G HN 1.058 nan 8.290 nan 0.000 0.536 211 K N 0.118 120.429 120.400 -0.149 0.000 2.410 211 K HA 0.555 4.875 4.320 -0.000 0.000 0.200 211 K C 1.140 177.711 176.600 -0.048 0.000 1.023 211 K CA 1.170 57.403 56.287 -0.090 0.000 1.149 211 K CB 0.122 32.580 32.500 -0.070 0.000 0.859 211 K HN 2.250 nan 8.250 nan 0.000 0.514 212 G N -0.467 108.325 108.800 -0.014 0.000 2.515 212 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.686 212 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.686 212 G C -0.523 174.441 174.900 0.106 0.000 1.274 212 G CA -0.559 44.571 45.100 0.050 0.000 0.874 212 G HN 0.277 nan 8.290 nan 0.000 0.631 213 V N 0.593 120.598 119.914 0.150 0.000 2.999 213 V HA 0.533 4.653 4.120 -0.000 0.000 0.307 213 V C 1.155 177.373 176.094 0.207 0.000 1.084 213 V CA 0.974 63.382 62.300 0.180 0.000 1.155 213 V CB 1.066 33.000 31.823 0.185 0.000 0.975 213 V HN 2.393 nan 8.190 nan 0.000 0.490 214 A N 7.251 130.197 122.820 0.209 0.000 2.304 214 A HA 0.732 5.052 4.320 -0.000 0.000 0.323 214 A C -0.504 177.212 177.584 0.221 0.000 1.195 214 A CA -0.655 51.512 52.037 0.217 0.000 0.826 214 A CB 0.535 19.656 19.000 0.203 0.000 1.184 214 A HN 0.792 nan 8.150 nan 0.000 0.496 215 I N 2.460 123.144 120.570 0.189 0.000 2.328 215 I HA 0.229 4.399 4.170 -0.000 0.000 0.287 215 I C 0.813 177.012 176.117 0.136 0.000 1.012 215 I CA -0.088 61.285 61.300 0.121 0.000 1.195 215 I CB 1.572 39.574 38.000 0.004 0.000 1.350 215 I HN 0.667 nan 8.210 nan 0.000 0.464 219 D N 0.055 120.540 120.400 0.141 0.000 4.015 219 D HA 0.248 4.888 4.640 -0.000 0.000 0.190 219 D C -0.381 175.994 176.300 0.125 0.000 1.509 219 D CA -0.608 53.467 54.000 0.126 0.000 1.262 219 D CB -0.030 40.827 40.800 0.094 0.000 1.462 219 D HN 0.550 nan 8.370 nan 0.000 0.500 223 P HA 0.398 nan 4.420 nan 0.000 0.282 223 P C -0.582 176.580 177.300 -0.230 0.000 1.287 223 P CA -0.664 62.095 63.100 -0.568 0.000 0.792 223 P CB 0.733 31.663 31.700 -1.284 0.000 1.163 224 R N 0.604 121.001 120.500 -0.171 0.000 2.449 224 R HA -0.008 4.332 4.340 -0.000 0.000 0.296 224 R C 1.348 177.633 176.300 -0.024 0.000 1.047 224 R CA -0.055 56.016 56.100 -0.049 0.000 1.018 224 R CB 0.383 30.676 30.300 -0.011 0.000 0.962 224 R HN 0.403 nan 8.270 nan 0.000 0.428 225 K N 4.357 124.745 120.400 -0.020 0.000 2.063 225 K HA -0.210 4.110 4.320 -0.000 0.000 0.208 225 K C 1.630 178.229 176.600 -0.002 0.000 1.048 225 K CA 1.910 58.186 56.287 -0.019 0.000 0.928 225 K CB 0.049 32.543 32.500 -0.011 0.000 0.713 225 K HN 0.571 nan 8.250 nan 0.000 0.442 226 K N -1.286 119.128 120.400 0.023 0.000 2.283 226 K HA -0.181 4.139 4.320 -0.000 0.000 0.202 226 K C 1.967 178.607 176.600 0.066 0.000 1.048 226 K CA 1.194 57.501 56.287 0.032 0.000 0.948 226 K CB -0.458 32.063 32.500 0.034 0.000 0.742 226 K HN 0.203 nan 8.250 nan 0.000 0.458 227 Y N 1.941 122.200 120.300 -0.067 0.000 2.231 227 Y HA -0.042 4.508 4.550 -0.000 0.000 0.294 227 Y C 2.050 177.899 175.900 -0.086 0.000 1.120 227 Y CA 0.626 58.683 58.100 -0.071 0.000 1.141 227 Y CB -0.153 38.256 38.460 -0.086 0.000 1.022 227 Y HN -0.161 nan 8.280 nan 0.000 0.523 228 V N 1.146 120.983 119.914 -0.128 0.000 2.490 228 V HA -0.290 3.830 4.120 -0.000 0.000 0.250 228 V C 1.985 177.968 176.094 -0.185 0.000 1.061 228 V CA 2.042 64.208 62.300 -0.224 0.000 1.064 228 V CB -0.691 31.049 31.823 -0.138 0.000 0.670 228 V HN 0.429 nan 8.190 nan 0.000 0.461 229 N N 0.203 118.838 118.700 -0.109 0.000 2.244 229 N HA -0.144 4.596 4.740 -0.000 0.000 0.183 229 N C 1.952 177.400 175.510 -0.104 0.000 1.016 229 N CA 1.234 54.236 53.050 -0.079 0.000 0.866 229 N CB -0.394 38.070 38.487 -0.037 0.000 0.980 229 N HN 0.476 nan 8.380 nan 0.000 0.430 230 R N 0.676 121.100 120.500 -0.127 0.000 2.092 230 R HA 0.114 4.454 4.340 -0.000 0.000 0.231 230 R C 2.032 178.220 176.300 -0.187 0.000 1.119 230 R CA 0.723 56.749 56.100 -0.124 0.000 0.970 230 R CB -0.136 30.112 30.300 -0.088 0.000 0.864 230 R HN 0.148 nan 8.270 nan 0.000 0.440 231 I N 0.310 120.703 120.570 -0.296 0.000 2.252 231 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 231 I C 2.009 177.959 176.117 -0.279 0.000 1.102 231 I CA 1.206 62.310 61.300 -0.327 0.000 1.385 231 I CB -0.102 37.639 38.000 -0.432 0.000 1.064 231 I HN 0.212 nan 8.210 nan 0.000 0.414 232 I N 0.430 120.853 120.570 -0.244 0.000 2.315 232 I HA -0.262 3.908 4.170 -0.000 0.000 0.248 232 I C 2.568 178.586 176.117 -0.165 0.000 1.117 232 I CA 1.193 62.343 61.300 -0.249 0.000 1.404 232 I CB -0.338 37.596 38.000 -0.110 0.000 1.071 232 I HN 0.275 nan 8.210 nan 0.000 0.419 233 E N 1.487 121.625 120.200 -0.102 0.000 2.051 233 E HA -0.215 4.135 4.350 -0.000 0.000 0.192 233 E C 2.376 178.958 176.600 -0.030 0.000 0.991 233 E CA 1.213 57.587 56.400 -0.043 0.000 0.799 233 E CB -0.003 29.675 29.700 -0.036 0.000 0.748 233 E HN 0.442 nan 8.360 nan 0.000 0.449 234 L N 0.398 121.592 121.223 -0.048 0.000 2.046 234 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 234 L C 2.677 179.594 176.870 0.078 0.000 1.077 234 L CA 1.092 55.959 54.840 0.046 0.000 0.747 234 L CB -0.454 41.603 42.059 -0.003 0.000 0.896 234 L HN 0.222 nan 8.230 nan 0.000 0.432 235 A N -0.114 122.630 122.820 -0.127 0.000 1.972 235 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 235 A C 2.293 179.813 177.584 -0.106 0.000 1.169 235 A CA 1.282 53.155 52.037 -0.274 0.000 0.635 235 A CB -0.439 18.039 19.000 -0.871 0.000 0.810 235 A HN 0.342 nan 8.150 nan 0.000 0.446 236 R N -0.628 119.861 120.500 -0.018 0.000 2.307 236 R HA 0.017 4.357 4.340 -0.000 0.000 0.199 236 R C 1.468 177.793 176.300 0.042 0.000 1.000 236 R CA 0.655 56.823 56.100 0.113 0.000 1.023 236 R CB -0.056 30.319 30.300 0.125 0.000 0.908 236 R HN 0.657 nan 8.270 nan 0.000 0.473 237 Q N -0.543 119.257 119.800 0.001 0.000 2.403 237 Q HA 0.061 4.401 4.340 -0.000 0.000 0.203 237 Q C 0.041 175.958 176.000 -0.138 0.000 0.932 237 Q CA 0.489 56.283 55.803 -0.015 0.000 0.945 237 Q CB 0.873 29.663 28.738 0.087 0.000 1.045 237 Q HN 0.044 nan 8.270 nan 0.000 0.511 238 T N -0.024 114.420 114.554 -0.183 0.000 2.952 238 T HA 0.150 4.500 4.350 -0.000 0.000 0.286 238 T C -0.219 174.428 174.700 -0.088 0.000 1.024 238 T CA -0.597 61.349 62.100 -0.257 0.000 1.029 238 T CB 1.227 69.901 68.868 -0.324 0.000 1.094 238 T HN -0.093 nan 8.240 nan 0.000 0.515 239 D N 0.824 121.171 120.400 -0.088 0.000 2.395 239 D HA 0.281 4.921 4.640 -0.000 0.000 0.213 239 D C 0.277 176.574 176.300 -0.005 0.000 1.110 239 D CA 0.031 54.011 54.000 -0.032 0.000 0.835 239 D CB 0.097 40.875 40.800 -0.036 0.000 0.965 239 D HN 0.423 nan 8.370 nan 0.000 0.505 240 I N 2.995 123.568 120.570 0.005 0.000 2.496 240 I HA 0.122 4.292 4.170 -0.000 0.000 0.285 240 I C -1.966 174.235 176.117 0.139 0.000 1.080 240 I CA -1.520 59.812 61.300 0.054 0.000 1.404 240 I CB 0.841 38.867 38.000 0.043 0.000 1.403 240 I HN -0.250 nan 8.210 nan 0.000 0.539 241 P HA 0.327 nan 4.420 nan 0.000 0.284 241 P C -1.151 176.247 177.300 0.163 0.000 1.253 241 P CA -0.126 63.003 63.100 0.049 0.000 0.800 241 P CB 0.786 32.480 31.700 -0.011 0.000 0.961 242 F N -0.771 119.178 119.950 -0.002 0.000 2.645 242 F HA 0.627 5.154 4.527 -0.000 0.000 0.310 242 F C -1.175 174.632 175.800 0.011 0.000 1.102 242 F CA -1.183 56.823 58.000 0.011 0.000 0.952 242 F CB 1.509 40.511 39.000 0.004 0.000 1.326 242 F HN 0.183 nan 8.300 nan 0.000 0.456 243 Q N 1.858 121.766 119.800 0.180 0.000 2.365 243 Q HA 0.548 4.888 4.340 -0.000 0.000 0.269 243 Q C -1.707 174.423 176.000 0.216 0.000 1.061 243 Q CA -1.286 54.566 55.803 0.083 0.000 0.816 243 Q CB 2.993 31.763 28.738 0.053 0.000 1.325 243 Q HN 0.546 nan 8.270 nan 0.000 0.446 244 L N 2.373 123.692 121.223 0.160 0.000 2.295 244 L HA 0.208 4.548 4.340 -0.000 0.000 0.288 244 L C 0.203 177.137 176.870 0.106 0.000 1.079 244 L CA 0.331 55.266 54.840 0.159 0.000 0.830 244 L CB 0.475 42.616 42.059 0.137 0.000 1.200 244 L HN 0.626 nan 8.230 nan 0.000 0.438 245 E N 3.086 123.352 120.200 0.110 0.000 2.283 245 E HA 0.445 4.795 4.350 -0.000 0.000 0.278 245 E C -1.339 175.304 176.600 0.071 0.000 1.027 245 E CA -0.417 56.038 56.400 0.092 0.000 0.843 245 E CB 1.139 30.895 29.700 0.093 0.000 1.062 245 E HN 0.331 nan 8.360 nan 0.000 0.401 246 V N 5.224 125.177 119.914 0.065 0.000 2.439 246 V HA 0.270 4.390 4.120 -0.000 0.000 0.277 246 V C -0.514 175.614 176.094 0.057 0.000 1.008 246 V CA -0.810 61.522 62.300 0.053 0.000 0.846 246 V CB 1.203 33.050 31.823 0.038 0.000 1.031 246 V HN 0.658 nan 8.190 nan 0.000 0.441 247 E N 2.329 122.573 120.200 0.073 0.000 2.235 247 E HA 0.579 4.929 4.350 -0.000 0.000 0.265 247 E C 0.779 177.418 176.600 0.065 0.000 0.940 247 E CA -0.262 56.187 56.400 0.082 0.000 0.819 247 E CB 2.529 32.335 29.700 0.177 0.000 1.206 247 E HN 0.614 nan 8.360 nan 0.000 0.409 248 G N -0.199 108.624 108.800 0.038 0.000 3.159 248 G HA2 0.440 4.400 3.960 -0.000 0.000 0.232 248 G HA3 0.440 4.400 3.960 -0.000 0.000 0.232 248 G C 0.181 175.104 174.900 0.038 0.000 1.116 248 G CA 0.607 45.725 45.100 0.031 0.000 0.767 248 G HN 0.475 nan 8.290 nan 0.000 0.547 249 A N -1.335 121.522 122.820 0.062 0.000 2.588 249 A HA 0.916 5.236 4.320 -0.000 0.000 0.290 249 A C 0.115 177.834 177.584 0.226 0.000 1.136 249 A CA -0.032 52.059 52.037 0.089 0.000 0.681 249 A CB 0.882 19.893 19.000 0.019 0.000 1.282 249 A HN 1.883 nan 8.150 nan 0.000 0.421 250 G N -1.660 107.278 108.800 0.229 0.000 2.785 250 G HA2 0.594 4.554 3.960 -0.000 0.000 0.686 250 G HA3 0.594 4.554 3.960 -0.000 0.000 0.686 250 G C -0.307 174.647 174.900 0.090 0.000 1.155 250 G CA -0.005 45.256 45.100 0.269 0.000 0.760 250 G HN 2.463 nan 8.290 nan 0.000 0.624 251 A N 0.967 123.808 122.820 0.035 0.000 2.435 251 A HA 1.125 5.445 4.320 -0.000 0.000 0.296 251 A C 0.436 178.011 177.584 -0.014 0.000 1.147 251 A CA 0.624 52.653 52.037 -0.015 0.000 0.775 251 A CB 1.869 20.845 19.000 -0.040 0.000 1.340 251 A HN 2.651 nan 8.150 nan 0.000 0.427 252 S N -1.008 114.665 115.700 -0.044 0.000 2.819 252 S HA 0.475 4.944 4.470 -0.000 0.000 0.299 252 S C -0.320 174.188 174.600 -0.153 0.000 1.192 252 S CA -0.232 57.976 58.200 0.014 0.000 0.847 252 S CB 0.656 64.044 63.200 0.313 0.000 1.224 252 S HN 0.416 nan 8.310 nan 0.000 0.537 253 D N 0.834 121.147 120.400 -0.144 0.000 2.309 253 D HA 0.075 4.715 4.640 -0.000 0.000 0.212 253 D C 1.927 177.942 176.300 -0.474 0.000 0.968 253 D CA 1.485 55.315 54.000 -0.283 0.000 0.882 253 D CB -0.856 39.802 40.800 -0.237 0.000 0.918 253 D HN 0.719 nan 8.370 nan 0.000 0.503 254 G N 0.653 109.165 108.800 -0.480 0.000 2.432 254 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.219 254 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.219 254 G C 1.659 175.778 174.900 -1.301 0.000 1.135 254 G CA 0.544 45.066 45.100 -0.962 0.000 0.767 254 G HN 0.262 nan 8.290 nan 0.000 0.550 255 R N 0.362 120.361 120.500 -0.834 0.000 2.092 255 R HA -0.014 4.326 4.340 -0.000 0.000 0.231 255 R C 2.320 178.363 176.300 -0.429 0.000 1.119 255 R CA 1.617 57.373 56.100 -0.574 0.000 0.970 255 R CB -0.258 29.851 30.300 -0.318 0.000 0.864 255 R HN 0.479 nan 8.270 nan 0.000 0.440 256 E N -0.203 119.742 120.200 -0.425 0.000 2.107 256 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 256 E C 1.667 178.048 176.600 -0.365 0.000 0.982 256 E CA 0.553 56.750 56.400 -0.338 0.000 0.809 256 E CB 0.169 29.669 29.700 -0.334 0.000 0.756 256 E HN 0.181 nan 8.360 nan 0.000 0.459 257 L N 0.998 121.905 121.223 -0.527 0.000 2.027 257 L HA -0.177 4.163 4.340 -0.000 0.000 0.206 257 L C 2.467 179.220 176.870 -0.195 0.000 1.074 257 L CA 1.680 56.208 54.840 -0.519 0.000 0.745 257 L CB -1.184 40.458 42.059 -0.695 0.000 0.898 257 L HN 0.207 nan 8.230 nan 0.000 0.433 258 Q N -0.321 119.322 119.800 -0.262 0.000 2.135 258 Q HA -0.158 4.182 4.340 -0.000 0.000 0.204 258 Q C 1.866 177.875 176.000 0.015 0.000 0.981 258 Q CA 1.717 57.521 55.803 0.003 0.000 0.856 258 Q CB -0.209 28.537 28.738 0.013 0.000 0.902 258 Q HN 0.531 nan 8.270 nan 0.000 0.425 259 L N 0.479 121.660 121.223 -0.070 0.000 2.607 259 L HA 0.238 4.578 4.340 -0.000 0.000 0.228 259 L C 0.815 177.662 176.870 -0.040 0.000 1.123 259 L CA 0.063 54.874 54.840 -0.049 0.000 0.890 259 L CB -0.103 41.911 42.059 -0.075 0.000 1.103 259 L HN 0.122 nan 8.230 nan 0.000 0.468 260 S N -0.033 115.656 115.700 -0.019 0.000 2.600 260 S HA 0.201 4.671 4.470 -0.000 0.000 0.265 260 S C -1.868 172.714 174.600 -0.030 0.000 1.325 260 S CA -0.929 57.294 58.200 0.039 0.000 1.002 260 S CB 0.544 63.846 63.200 0.170 0.000 0.921 260 S HN -0.085 nan 8.310 nan 0.000 0.554 261 P HA 0.249 nan 4.420 nan 0.000 0.256 261 P C -1.194 175.492 177.300 -1.025 0.000 1.335 261 P CA 0.312 63.071 63.100 -0.568 0.000 0.808 261 P CB -0.469 30.815 31.700 -0.694 0.000 1.305 262 Y N -0.433 119.846 120.300 -0.035 0.000 2.425 262 Y HA 0.361 4.911 4.550 -0.000 0.000 0.344 262 Y C -1.946 173.841 175.900 -0.190 0.000 0.969 262 Y CA -3.296 54.642 58.100 -0.270 0.000 1.052 262 Y CB 1.218 39.494 38.460 -0.308 0.000 1.215 262 Y HN -0.189 nan 8.280 nan 0.000 0.451 263 P HA -0.058 nan 4.420 nan 0.000 0.237 263 P C -1.009 176.214 177.300 -0.128 0.000 1.701 263 P CA 0.173 63.175 63.100 -0.163 0.000 0.955 263 P CB -0.651 30.948 31.700 -0.168 0.000 1.937 264 W N 1.049 122.341 121.300 -0.013 0.000 2.266 264 W HA 0.165 4.825 4.660 -0.000 0.000 0.317 264 W C 0.673 177.222 176.519 0.051 0.000 1.310 264 W CA 0.114 57.486 57.345 0.046 0.000 1.207 264 W CB 0.447 29.956 29.460 0.083 0.000 1.199 264 W HN 0.104 nan 8.180 nan 0.000 0.544 265 D N 3.445 123.923 120.400 0.130 0.000 2.225 265 D HA 0.323 4.963 4.640 -0.000 0.000 0.249 265 D C -0.284 176.068 176.300 0.088 0.000 1.052 265 D CA 0.038 53.905 54.000 -0.221 0.000 0.909 265 D CB 0.874 41.029 40.800 -1.074 0.000 1.186 265 D HN 0.429 nan 8.370 nan 0.000 0.431 266 W N 0.837 122.160 121.300 0.039 0.000 3.074 266 W HA 0.563 5.223 4.660 -0.000 0.000 0.332 266 W C -1.606 175.192 176.519 0.465 0.000 1.253 266 W CA -1.173 56.351 57.345 0.299 0.000 1.180 266 W CB 0.647 30.206 29.460 0.164 0.000 1.445 266 W HN 0.455 nan 8.180 nan 0.000 0.573 267 C N 3.001 122.667 119.300 0.610 0.000 2.989 267 C HA 0.522 4.982 4.460 -0.000 0.000 0.397 267 C C -1.302 173.951 174.990 0.440 0.000 1.022 267 C CA -0.518 58.693 59.018 0.321 0.000 1.232 267 C CB 0.130 27.905 27.740 0.058 0.000 1.638 267 C HN 0.573 nan 8.230 nan 0.000 0.534 268 F N 7.245 127.398 119.950 0.337 0.000 2.413 268 F HA 0.735 5.262 4.527 -0.000 0.000 0.359 268 F C -0.263 175.640 175.800 0.172 0.000 1.122 268 F CA -0.662 57.514 58.000 0.294 0.000 1.160 268 F CB 0.342 39.529 39.000 0.311 0.000 1.146 268 F HN 0.492 nan 8.300 nan 0.000 0.514 269 I N 6.042 126.707 120.570 0.158 0.000 2.468 269 I HA 0.651 4.821 4.170 -0.000 0.000 0.285 269 I C 0.053 176.282 176.117 0.186 0.000 1.039 269 I CA -0.507 60.897 61.300 0.173 0.000 1.074 269 I CB 1.554 39.496 38.000 -0.095 0.000 1.228 269 I HN 0.728 nan 8.210 nan 0.000 0.436 270 G N 3.683 112.653 108.800 0.283 0.000 2.608 270 G HA2 0.707 4.667 3.960 -0.000 0.000 0.291 270 G HA3 0.707 4.667 3.960 -0.000 0.000 0.291 270 G C -1.538 173.519 174.900 0.261 0.000 1.425 270 G CA -0.599 44.651 45.100 0.250 0.000 0.787 270 G HN 0.704 nan 8.290 nan 0.000 0.484 271 A N 0.727 123.670 122.820 0.206 0.000 2.351 271 A HA 0.804 5.124 4.320 -0.000 0.000 0.257 271 A C -2.142 175.545 177.584 0.172 0.000 1.087 271 A CA -1.027 51.116 52.037 0.177 0.000 0.798 271 A CB 0.412 19.498 19.000 0.144 0.000 1.033 271 A HN 0.480 nan 8.150 nan 0.000 0.488 272 P HA 0.400 nan 4.420 nan 0.000 0.287 272 P C -1.151 176.236 177.300 0.144 0.000 1.270 272 P CA -0.325 62.864 63.100 0.148 0.000 0.844 272 P CB 1.414 33.206 31.700 0.153 0.000 1.068 273 E N -0.122 120.159 120.200 0.136 0.000 2.343 273 E HA 0.518 4.868 4.350 -0.000 0.000 0.270 273 E C -1.122 175.572 176.600 0.156 0.000 0.895 273 E CA -1.059 55.422 56.400 0.135 0.000 0.767 273 E CB 1.541 31.303 29.700 0.104 0.000 1.248 273 E HN -0.068 nan 8.360 nan 0.000 0.440 274 K N 1.234 121.707 120.400 0.122 0.000 2.110 274 K HA 0.220 4.540 4.320 -0.000 0.000 0.263 274 K C -0.710 175.941 176.600 0.085 0.000 0.975 274 K CA -0.235 56.110 56.287 0.097 0.000 0.895 274 K CB 0.536 33.055 32.500 0.031 0.000 1.060 274 K HN 0.829 nan 8.250 nan 0.000 0.448 275 D N -0.681 119.777 120.400 0.097 0.000 2.800 275 D HA -0.167 4.473 4.640 -0.000 0.000 0.232 275 D C 0.086 176.466 176.300 0.132 0.000 1.137 275 D CA 1.080 55.134 54.000 0.089 0.000 0.718 275 D CB -1.555 39.260 40.800 0.026 0.000 1.084 275 D HN 0.835 nan 8.370 nan 0.000 0.432 276 A N -0.653 122.289 122.820 0.203 0.000 2.586 276 A HA 0.031 4.351 4.320 -0.000 0.000 0.231 276 A C 1.151 178.922 177.584 0.312 0.000 1.055 276 A CA 1.357 53.533 52.037 0.231 0.000 0.756 276 A CB -0.097 19.040 19.000 0.228 0.000 0.988 276 A HN 0.619 nan 8.150 nan 0.000 0.509 277 H N -0.996 118.183 119.070 0.183 0.000 2.861 277 H HA -0.187 4.369 4.556 -0.000 0.000 0.289 277 H C 0.516 175.987 175.328 0.238 0.000 1.176 277 H CA 0.869 57.053 56.048 0.227 0.000 1.146 277 H CB -1.849 28.042 29.762 0.216 0.000 1.330 277 H HN 1.126 nan 8.280 nan 0.000 0.379 278 T N -3.617 111.047 114.554 0.183 0.000 2.926 278 T HA 0.370 4.720 4.350 -0.000 0.000 0.289 278 T C -2.324 172.066 174.700 -0.517 0.000 1.054 278 T CA -1.982 60.024 62.100 -0.156 0.000 1.015 278 T CB 2.759 71.580 68.868 -0.078 0.000 1.167 278 T HN -0.282 nan 8.240 nan 0.000 0.526 279 P HA 0.154 nan 4.420 nan 0.000 0.239 279 P C 0.256 177.263 177.300 -0.488 0.000 1.184 279 P CA 0.431 62.919 63.100 -1.019 0.000 0.760 279 P CB -0.045 30.934 31.700 -1.202 0.000 0.884 280 N N -0.478 118.017 118.700 -0.343 0.000 2.351 280 N HA 0.065 4.805 4.740 -0.000 0.000 0.254 280 N C -0.149 175.284 175.510 -0.129 0.000 1.241 280 N CA -0.087 52.842 53.050 -0.203 0.000 0.883 280 N CB 0.181 38.576 38.487 -0.153 0.000 1.202 280 N HN 0.255 nan 8.380 nan 0.000 0.512 281 E N 0.911 121.046 120.200 -0.107 0.000 2.652 281 E HA -0.059 4.291 4.350 -0.000 0.000 0.255 281 E C -0.315 176.259 176.600 -0.043 0.000 0.952 281 E CA 0.579 56.962 56.400 -0.028 0.000 0.947 281 E CB 0.672 30.383 29.700 0.019 0.000 0.912 281 E HN 0.165 nan 8.360 nan 0.000 0.489 282 C N 4.734 124.032 119.300 -0.003 0.000 2.397 282 C HA 0.612 5.072 4.460 -0.000 0.000 0.325 282 C C -0.630 174.433 174.990 0.122 0.000 1.201 282 C CA -0.513 58.512 59.018 0.013 0.000 1.377 282 C CB 0.563 28.265 27.740 -0.063 0.000 2.038 282 C HN 0.576 nan 8.230 nan 0.000 0.457 283 V N 6.246 126.255 119.914 0.158 0.000 2.914 283 V HA 0.564 4.684 4.120 -0.000 0.000 0.314 283 V C -0.769 175.463 176.094 0.229 0.000 1.084 283 V CA -0.337 62.082 62.300 0.198 0.000 0.963 283 V CB 1.892 33.769 31.823 0.091 0.000 1.025 283 V HN 0.960 nan 8.190 nan 0.000 0.432 284 H N 3.982 123.085 119.070 0.055 0.000 2.527 284 H HA 0.358 4.914 4.556 -0.000 0.000 0.321 284 H C 0.773 175.997 175.328 -0.173 0.000 1.087 284 H CA 0.094 55.994 56.048 -0.247 0.000 1.337 284 H CB 1.691 31.284 29.762 -0.282 0.000 1.440 284 H HN 0.757 nan 8.280 nan 0.000 0.490 285 K N 2.386 122.495 120.400 -0.484 0.000 2.152 285 K HA -0.178 4.142 4.320 -0.000 0.000 0.206 285 K C 2.141 178.702 176.600 -0.065 0.000 1.048 285 K CA 1.287 57.428 56.287 -0.245 0.000 0.933 285 K CB 0.251 32.586 32.500 -0.275 0.000 0.721 285 K HN 0.240 nan 8.250 nan 0.000 0.447 286 K N 1.066 121.500 120.400 0.057 0.000 2.283 286 K HA -0.126 4.194 4.320 -0.000 0.000 0.202 286 K C 0.986 177.677 176.600 0.151 0.000 1.048 286 K CA 1.670 58.059 56.287 0.170 0.000 0.948 286 K CB -0.271 32.393 32.500 0.273 0.000 0.742 286 K HN 0.238 nan 8.250 nan 0.000 0.458 287 D N -0.132 120.372 120.400 0.173 0.000 2.249 287 D HA 0.149 4.789 4.640 -0.000 0.000 0.205 287 D C 1.751 178.127 176.300 0.127 0.000 0.962 287 D CA 0.870 54.950 54.000 0.133 0.000 0.860 287 D CB 0.004 40.884 40.800 0.134 0.000 0.955 287 D HN 0.404 nan 8.370 nan 0.000 0.505 288 I N 0.732 121.360 120.570 0.096 0.000 2.353 288 I HA -0.141 4.029 4.170 -0.000 0.000 0.248 288 I C 2.339 178.555 176.117 0.165 0.000 1.119 288 I CA 0.831 62.193 61.300 0.103 0.000 1.417 288 I CB -0.015 37.978 38.000 -0.012 0.000 1.078 288 I HN -0.053 nan 8.210 nan 0.000 0.421 289 E N 0.698 120.976 120.200 0.129 0.000 2.158 289 E HA -0.056 4.294 4.350 -0.000 0.000 0.191 289 E C 1.034 177.713 176.600 0.131 0.000 0.982 289 E CA 0.281 56.763 56.400 0.136 0.000 0.823 289 E CB 0.348 30.106 29.700 0.097 0.000 0.766 289 E HN 0.362 nan 8.360 nan 0.000 0.468 293 G N 0.525 109.409 108.800 0.140 0.000 2.446 293 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.217 293 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.217 293 G C 1.369 176.336 174.900 0.113 0.000 1.168 293 G CA 1.678 46.841 45.100 0.105 0.000 0.771 293 G HN 0.374 nan 8.290 nan 0.000 0.551 294 L N -0.849 120.440 121.223 0.110 0.000 2.109 294 L HA 0.166 4.506 4.340 -0.000 0.000 0.207 294 L C 2.567 179.442 176.870 0.009 0.000 1.086 294 L CA 1.226 56.094 54.840 0.047 0.000 0.760 294 L CB -0.613 41.434 42.059 -0.020 0.000 0.910 294 L HN 0.308 nan 8.230 nan 0.000 0.437 295 Y N 0.218 120.533 120.300 0.024 0.000 2.145 295 Y HA -0.268 4.282 4.550 -0.000 0.000 0.286 295 Y C 2.513 178.395 175.900 -0.030 0.000 1.145 295 Y CA 1.969 60.060 58.100 -0.015 0.000 1.148 295 Y CB -0.254 38.182 38.460 -0.040 0.000 0.981 295 Y HN 0.143 nan 8.280 nan 0.000 0.507 296 K N -1.080 119.401 120.400 0.135 0.000 2.044 296 K HA -0.283 4.037 4.320 -0.000 0.000 0.210 296 K C 1.961 178.592 176.600 0.053 0.000 1.049 296 K CA 2.077 58.396 56.287 0.053 0.000 0.927 296 K CB -0.575 31.955 32.500 0.050 0.000 0.713 296 K HN 0.320 nan 8.250 nan 0.000 0.443 297 Y N 1.692 121.971 120.300 -0.035 0.000 2.184 297 Y HA -0.047 4.503 4.550 -0.000 0.000 0.290 297 Y C 0.968 176.823 175.900 -0.075 0.000 1.129 297 Y CA 0.831 58.899 58.100 -0.052 0.000 1.144 297 Y CB -0.136 38.294 38.460 -0.051 0.000 0.995 297 Y HN -0.118 nan 8.280 nan 0.000 0.513 301 K N 0.687 120.883 120.400 -0.340 0.000 2.308 301 K HA 0.297 4.617 4.320 -0.000 0.000 0.197 301 K C 1.266 177.748 176.600 -0.197 0.000 1.049 301 K CA 0.116 56.205 56.287 -0.329 0.000 0.991 301 K CB 0.383 32.556 32.500 -0.546 0.000 0.836 301 K HN 0.190 nan 8.250 nan 0.000 0.500 302 L N 0.000 121.130 121.223 -0.154 0.000 2.949 302 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 302 L CA 0.000 54.799 54.840 -0.068 0.000 0.813 302 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 302 L HN 0.000 nan 8.230 nan 0.000 0.502