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 3k96_1_A DATA FIRST_RESID 3 DATA SEQUENCE PFKHPIAILG AGSWGTALAL VLARKGQKVR LWSYESDHVD EMQAEGVNNR DATA SEQUENCE YLPNYPFPET LKAYCDLKAS LEGVTDILIV VPSFAFHEVI TRMKPLIDAK DATA SEQUENCE TRIAWGTKGL AKGSRLLHEV VATELGQVPM AVISGPSLAT EVAANLPTAV DATA SEQUENCE SLASNNSQFS KDLIERLHGQ RFRVYKNDDM IGVELCGSVK NILAIATGIS DATA SEQUENCE DGLKLGSNAR AALITRGLTE MGRLVSVFGG KQETLTGLAG LGDLVLTCTD DATA SEQUENCE NQSRNRRFGL ALGEGVDKKE AQQAIGQAIE GLYNTDQVHA LAQKHAIEMP DATA SEQUENCE LTFQVHRILH EDLDPQQAVQ ELLERS 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 176.932 177.300 -0.613 0.000 1.155 3 P CA 0.000 62.718 63.100 -0.636 0.000 0.800 3 P CB 0.000 31.137 31.700 -0.938 0.000 0.726 4 F N 0.836 120.779 119.950 -0.010 0.000 2.928 4 F HA 0.448 4.975 4.527 -0.000 0.000 0.337 4 F C 1.617 177.387 175.800 -0.050 0.000 1.259 4 F CA -0.707 57.286 58.000 -0.010 0.000 1.267 4 F CB 0.786 39.780 39.000 -0.010 0.000 0.986 4 F HN -0.276 nan 8.300 nan 0.000 0.507 5 K N -0.422 119.950 120.400 -0.046 0.000 2.057 5 K HA -0.036 4.284 4.320 -0.000 0.000 0.206 5 K C 0.608 177.094 176.600 -0.190 0.000 1.050 5 K CA 0.878 57.057 56.287 -0.179 0.000 0.935 5 K CB -0.050 32.226 32.500 -0.373 0.000 0.715 5 K HN 0.315 nan 8.250 nan 0.000 0.439 6 H N 0.847 119.948 119.070 0.052 0.000 2.562 6 H HA 0.188 4.744 4.556 -0.000 0.000 0.352 6 H C -2.219 173.134 175.328 0.041 0.000 1.125 6 H CA -2.268 53.801 56.048 0.035 0.000 1.379 6 H CB 0.427 30.201 29.762 0.021 0.000 1.464 6 H HN -0.014 nan 8.280 nan 0.000 0.563 7 P HA 0.197 nan 4.420 nan 0.000 0.274 7 P C -0.077 177.245 177.300 0.036 0.000 1.231 7 P CA -0.327 62.807 63.100 0.057 0.000 0.790 7 P CB 1.046 32.754 31.700 0.013 0.000 0.951 8 I N 0.764 121.334 120.570 -0.001 0.000 2.460 8 I HA 0.624 4.793 4.170 -0.000 0.000 0.298 8 I C -0.710 175.369 176.117 -0.062 0.000 0.989 8 I CA -0.975 60.316 61.300 -0.015 0.000 1.173 8 I CB 1.417 39.411 38.000 -0.010 0.000 1.338 8 I HN 0.320 nan 8.210 nan 0.000 0.456 9 A N 8.152 130.932 122.820 -0.068 0.000 2.292 9 A HA 0.696 5.016 4.320 -0.000 0.000 0.319 9 A C -0.762 176.790 177.584 -0.053 0.000 1.206 9 A CA -0.540 51.441 52.037 -0.093 0.000 0.835 9 A CB 0.582 19.501 19.000 -0.134 0.000 1.164 9 A HN 0.684 nan 8.150 nan 0.000 0.505 10 I N 3.348 123.894 120.570 -0.041 0.000 2.355 10 I HA 0.237 4.407 4.170 -0.000 0.000 0.288 10 I C -0.789 175.376 176.117 0.081 0.000 0.999 10 I CA -0.210 61.081 61.300 -0.014 0.000 1.163 10 I CB 1.399 39.352 38.000 -0.078 0.000 1.316 10 I HN 0.493 nan 8.210 nan 0.000 0.454 11 L N 6.783 128.085 121.223 0.131 0.000 2.255 11 L HA 0.701 5.041 4.340 -0.000 0.000 0.289 11 L C 0.373 177.419 176.870 0.292 0.000 1.046 11 L CA -0.482 54.552 54.840 0.324 0.000 0.816 11 L CB 0.915 43.095 42.059 0.200 0.000 1.197 11 L HN 0.884 nan 8.230 nan 0.000 0.427 12 G N 2.555 111.510 108.800 0.258 0.000 3.220 12 G HA2 0.144 4.103 3.960 -0.000 0.000 0.636 12 G HA3 0.144 4.103 3.960 -0.000 0.000 0.636 12 G C -0.280 174.613 174.900 -0.011 0.000 1.226 12 G CA -0.330 44.819 45.100 0.081 0.000 1.177 12 G HN 0.792 nan 8.290 nan 0.000 0.527 13 A N 1.595 124.371 122.820 -0.073 0.000 2.833 13 A HA 0.758 5.078 4.320 -0.000 0.000 0.293 13 A C 1.445 179.048 177.584 0.032 0.000 1.338 13 A CA 1.028 53.079 52.037 0.024 0.000 0.959 13 A CB -0.201 18.839 19.000 0.066 0.000 1.094 13 A HN 1.973 nan 8.150 nan 0.000 0.569 14 G N -0.408 108.297 108.800 -0.159 0.000 2.553 14 G HA2 0.324 4.284 3.960 -0.000 0.000 0.278 14 G HA3 0.324 4.284 3.960 -0.000 0.000 0.278 14 G C 1.334 176.224 174.900 -0.017 0.000 1.349 14 G CA 0.434 45.323 45.100 -0.353 0.000 1.037 14 G HN 0.708 nan 8.290 nan 0.000 0.508 15 S N -1.486 114.249 115.700 0.059 0.000 2.356 15 S HA -0.199 4.271 4.470 -0.000 0.000 0.223 15 S C 1.974 176.714 174.600 0.233 0.000 1.032 15 S CA 1.660 59.974 58.200 0.190 0.000 1.005 15 S CB -0.809 62.512 63.200 0.200 0.000 0.867 15 S HN 0.745 nan 8.310 nan 0.000 0.449 16 W N 2.516 123.816 121.300 -0.000 0.000 2.379 16 W HA -0.048 4.611 4.660 -0.000 0.000 0.307 16 W C 2.400 178.914 176.519 -0.008 0.000 1.200 16 W CA 0.854 58.200 57.345 0.003 0.000 1.297 16 W CB -0.684 28.786 29.460 0.018 0.000 1.140 16 W HN 0.470 nan 8.180 nan 0.000 0.507 17 G N 0.268 109.020 108.800 -0.080 0.000 2.469 17 G HA2 -0.306 3.653 3.960 -0.000 0.000 0.219 17 G HA3 -0.306 3.653 3.960 -0.000 0.000 0.219 17 G C 1.326 176.105 174.900 -0.203 0.000 1.150 17 G CA 1.731 46.705 45.100 -0.211 0.000 0.763 17 G HN 0.286 nan 8.290 nan 0.000 0.561 18 T N 1.438 115.946 114.554 -0.076 0.000 2.857 18 T HA 0.120 4.470 4.350 -0.000 0.000 0.266 18 T C 2.815 177.449 174.700 -0.109 0.000 1.048 18 T CA 1.308 63.378 62.100 -0.050 0.000 1.139 18 T CB -0.292 68.647 68.868 0.118 0.000 0.874 18 T HN 0.377 nan 8.240 nan 0.000 0.455 19 A N 1.332 124.095 122.820 -0.095 0.000 1.902 19 A HA 0.030 4.349 4.320 -0.000 0.000 0.217 19 A C 2.284 179.663 177.584 -0.341 0.000 1.181 19 A CA 1.153 53.110 52.037 -0.134 0.000 0.623 19 A CB -0.878 18.168 19.000 0.077 0.000 0.818 19 A HN 0.453 nan 8.150 nan 0.000 0.443 20 L N -0.753 120.130 121.223 -0.566 0.000 2.083 20 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 20 L C 3.071 179.675 176.870 -0.443 0.000 1.083 20 L CA 1.047 55.486 54.840 -0.668 0.000 0.752 20 L CB -0.452 41.118 42.059 -0.815 0.000 0.899 20 L HN 0.445 nan 8.230 nan 0.000 0.433 21 A N -0.176 122.433 122.820 -0.351 0.000 1.933 21 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 21 A C 2.237 179.655 177.584 -0.277 0.000 1.175 21 A CA 1.360 53.220 52.037 -0.295 0.000 0.628 21 A CB -0.572 18.251 19.000 -0.296 0.000 0.814 21 A HN 0.367 nan 8.150 nan 0.000 0.444 22 L N -0.820 120.254 121.223 -0.249 0.000 2.072 22 L HA -0.126 4.214 4.340 -0.000 0.000 0.205 22 L C 2.529 179.274 176.870 -0.208 0.000 1.079 22 L CA 0.858 55.590 54.840 -0.181 0.000 0.752 22 L CB -0.552 41.440 42.059 -0.112 0.000 0.906 22 L HN 0.228 nan 8.230 nan 0.000 0.436 23 V N 0.400 120.135 119.914 -0.299 0.000 2.282 23 V HA -0.324 3.796 4.120 -0.000 0.000 0.249 23 V C 2.367 178.292 176.094 -0.282 0.000 1.057 23 V CA 1.911 64.007 62.300 -0.340 0.000 1.032 23 V CB -0.397 31.063 31.823 -0.606 0.000 0.645 23 V HN 0.343 nan 8.190 nan 0.000 0.447 24 L N -0.247 120.800 121.223 -0.292 0.000 2.044 24 L HA -0.054 4.285 4.340 -0.000 0.000 0.205 24 L C 2.729 179.473 176.870 -0.211 0.000 1.075 24 L CA 1.455 56.137 54.840 -0.263 0.000 0.747 24 L CB -0.872 41.031 42.059 -0.260 0.000 0.903 24 L HN 0.328 nan 8.230 nan 0.000 0.435 25 A N 0.235 122.944 122.820 -0.185 0.000 1.972 25 A HA -0.197 4.122 4.320 -0.000 0.000 0.219 25 A C 2.353 179.878 177.584 -0.099 0.000 1.169 25 A CA 1.401 53.357 52.037 -0.135 0.000 0.635 25 A CB -0.499 18.417 19.000 -0.140 0.000 0.810 25 A HN 0.313 nan 8.150 nan 0.000 0.446 26 R N -0.336 120.104 120.500 -0.100 0.000 2.193 26 R HA -0.080 4.260 4.340 -0.000 0.000 0.229 26 R C 1.440 177.699 176.300 -0.069 0.000 1.110 26 R CA 1.480 57.540 56.100 -0.066 0.000 0.988 26 R CB -0.157 30.107 30.300 -0.061 0.000 0.871 26 R HN 0.483 nan 8.270 nan 0.000 0.458 27 K N -0.952 119.385 120.400 -0.105 0.000 2.444 27 K HA 0.130 4.450 4.320 -0.000 0.000 0.193 27 K C 0.883 177.435 176.600 -0.080 0.000 1.024 27 K CA 0.550 56.777 56.287 -0.100 0.000 1.077 27 K CB 0.846 33.252 32.500 -0.157 0.000 0.833 27 K HN 0.326 nan 8.250 nan 0.000 0.517 28 G N 1.076 109.832 108.800 -0.072 0.000 2.176 28 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.232 28 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.232 28 G C -0.220 174.654 174.900 -0.043 0.000 0.986 28 G CA -0.378 44.699 45.100 -0.038 0.000 0.643 28 G HN 0.330 nan 8.290 nan 0.000 0.522 29 Q N 0.737 120.475 119.800 -0.104 0.000 2.364 29 Q HA 0.429 4.768 4.340 -0.000 0.000 0.267 29 Q C 0.230 176.192 176.000 -0.064 0.000 0.999 29 Q CA 0.237 55.980 55.803 -0.101 0.000 0.886 29 Q CB 0.677 29.272 28.738 -0.239 0.000 1.243 29 Q HN 0.380 nan 8.270 nan 0.000 0.415 30 K N 1.406 121.794 120.400 -0.021 0.000 2.322 30 K HA 0.323 4.643 4.320 -0.000 0.000 0.283 30 K C -0.915 175.662 176.600 -0.038 0.000 1.042 30 K CA -0.223 56.056 56.287 -0.014 0.000 0.958 30 K CB 0.804 33.314 32.500 0.017 0.000 0.984 30 K HN 0.246 nan 8.250 nan 0.000 0.473 31 V N 3.710 123.590 119.914 -0.056 0.000 2.709 31 V HA 0.387 4.507 4.120 -0.000 0.000 0.308 31 V C -0.493 175.561 176.094 -0.067 0.000 1.062 31 V CA -1.024 61.224 62.300 -0.086 0.000 0.901 31 V CB 1.951 33.688 31.823 -0.142 0.000 1.003 31 V HN 0.713 nan 8.190 nan 0.000 0.425 32 R N 3.279 123.724 120.500 -0.090 0.000 2.393 32 R HA 0.642 4.982 4.340 -0.000 0.000 0.315 32 R C -1.383 174.884 176.300 -0.055 0.000 0.952 32 R CA -0.751 55.294 56.100 -0.093 0.000 0.842 32 R CB 1.985 32.054 30.300 -0.385 0.000 1.163 32 R HN 0.501 nan 8.270 nan 0.000 0.450 33 L N 3.957 125.196 121.223 0.028 0.000 2.287 33 L HA 0.448 4.788 4.340 -0.000 0.000 0.287 33 L C -1.357 175.617 176.870 0.174 0.000 1.022 33 L CA -0.510 54.350 54.840 0.033 0.000 0.814 33 L CB 0.879 42.882 42.059 -0.093 0.000 1.217 33 L HN 0.663 nan 8.230 nan 0.000 0.420 34 W N 5.186 126.477 121.300 -0.014 0.000 2.606 34 W HA 0.699 5.359 4.660 -0.000 0.000 0.332 34 W C -0.840 175.685 176.519 0.010 0.000 1.052 34 W CA -0.401 56.960 57.345 0.026 0.000 1.223 34 W CB 1.800 31.272 29.460 0.020 0.000 1.383 34 W HN 0.609 nan 8.180 nan 0.000 0.524 35 S N 4.140 119.371 115.700 -0.782 0.000 2.536 35 S HA 0.263 4.733 4.470 -0.000 0.000 0.287 35 S C 0.116 173.883 174.600 -1.387 0.000 1.101 35 S CA -0.655 56.999 58.200 -0.909 0.000 0.950 35 S CB 0.515 63.484 63.200 -0.385 0.000 1.056 35 S HN 0.590 nan 8.310 nan 0.000 0.481 36 Y N 1.675 121.291 120.300 -1.140 0.000 2.544 36 Y HA 0.430 4.979 4.550 -0.000 0.000 0.286 36 Y C 0.376 176.114 175.900 -0.270 0.000 1.141 36 Y CA -0.179 57.485 58.100 -0.726 0.000 1.299 36 Y CB -0.538 37.679 38.460 -0.405 0.000 1.030 36 Y HN 0.554 nan 8.280 nan 0.000 0.543 37 E N 1.244 121.268 120.200 -0.294 0.000 1.932 37 E HA 0.128 4.477 4.350 -0.000 0.000 0.275 37 E C 0.608 177.189 176.600 -0.032 0.000 1.159 37 E CA -0.044 56.311 56.400 -0.074 0.000 0.905 37 E CB 0.909 30.558 29.700 -0.084 0.000 1.059 37 E HN 0.296 nan 8.360 nan 0.000 0.400 38 S N 2.725 118.421 115.700 -0.007 0.000 2.383 38 S HA -0.173 4.297 4.470 -0.000 0.000 0.229 38 S C 1.146 175.753 174.600 0.012 0.000 1.030 38 S CA 1.061 59.260 58.200 -0.002 0.000 1.002 38 S CB -0.022 63.194 63.200 0.025 0.000 0.829 38 S HN 0.503 nan 8.310 nan 0.000 0.467 39 D N 0.095 120.512 120.400 0.029 0.000 2.264 39 D HA -0.078 4.561 4.640 -0.000 0.000 0.208 39 D C 1.568 177.905 176.300 0.062 0.000 0.966 39 D CA 0.693 54.711 54.000 0.030 0.000 0.864 39 D CB -0.383 40.431 40.800 0.022 0.000 0.933 39 D HN 0.604 nan 8.370 nan 0.000 0.499 40 H N 0.181 119.219 119.070 -0.053 0.000 2.357 40 H HA -0.070 4.486 4.556 -0.000 0.000 0.301 40 H C 1.883 177.189 175.328 -0.037 0.000 1.082 40 H CA 0.865 56.882 56.048 -0.052 0.000 1.342 40 H CB 0.366 30.092 29.762 -0.060 0.000 1.389 40 H HN -0.079 nan 8.280 nan 0.000 0.511 41 V N 1.407 121.247 119.914 -0.123 0.000 2.407 41 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 41 V C 1.994 178.041 176.094 -0.078 0.000 1.055 41 V CA 1.916 64.128 62.300 -0.146 0.000 1.049 41 V CB -0.415 31.352 31.823 -0.093 0.000 0.662 41 V HN 0.490 nan 8.190 nan 0.000 0.455 42 D N 0.044 120.420 120.400 -0.041 0.000 2.104 42 D HA -0.182 4.458 4.640 -0.000 0.000 0.194 42 D C 2.196 178.475 176.300 -0.035 0.000 0.994 42 D CA 1.457 55.439 54.000 -0.030 0.000 0.830 42 D CB -0.150 40.641 40.800 -0.015 0.000 0.959 42 D HN 0.580 nan 8.370 nan 0.000 0.452 43 E N 0.124 120.309 120.200 -0.024 0.000 2.058 43 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 43 E C 2.298 178.859 176.600 -0.064 0.000 0.997 43 E CA 0.911 57.296 56.400 -0.026 0.000 0.801 43 E CB -0.111 29.604 29.700 0.026 0.000 0.746 43 E HN 0.281 nan 8.360 nan 0.000 0.450 44 M N 0.452 120.000 119.600 -0.087 0.000 2.132 44 M HA -0.200 4.280 4.480 -0.000 0.000 0.263 44 M C 2.323 178.581 176.300 -0.070 0.000 1.065 44 M CA 1.482 56.718 55.300 -0.108 0.000 1.122 44 M CB -0.202 32.380 32.600 -0.030 0.000 1.365 44 M HN 0.099 nan 8.290 nan 0.000 0.411 45 Q N 0.052 119.829 119.800 -0.038 0.000 2.084 45 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 45 Q C 2.283 178.257 176.000 -0.043 0.000 0.978 45 Q CA 1.672 57.459 55.803 -0.027 0.000 0.844 45 Q CB -0.269 28.445 28.738 -0.040 0.000 0.898 45 Q HN 0.582 nan 8.270 nan 0.000 0.426 46 A N 1.217 124.006 122.820 -0.052 0.000 1.898 46 A HA -0.200 4.119 4.320 -0.000 0.000 0.216 46 A C 1.702 179.244 177.584 -0.069 0.000 1.181 46 A CA 1.532 53.538 52.037 -0.052 0.000 0.620 46 A CB -0.228 18.745 19.000 -0.045 0.000 0.819 46 A HN 0.321 nan 8.150 nan 0.000 0.442 47 E N -1.983 118.157 120.200 -0.100 0.000 2.340 47 E HA 0.288 4.638 4.350 -0.000 0.000 0.194 47 E C 1.028 177.514 176.600 -0.190 0.000 0.996 47 E CA 0.273 56.595 56.400 -0.130 0.000 0.869 47 E CB 0.067 29.686 29.700 -0.134 0.000 0.835 47 E HN 0.709 nan 8.360 nan 0.000 0.493 48 G N 1.646 110.291 108.800 -0.258 0.000 2.198 48 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.257 48 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.257 48 G C -0.178 174.276 174.900 -0.743 0.000 1.042 48 G CA 0.489 45.377 45.100 -0.352 0.000 0.791 48 G HN 0.280 nan 8.290 nan 0.000 0.502 49 V N -1.091 118.258 119.914 -0.940 0.000 3.264 49 V HA 0.732 4.852 4.120 -0.000 0.000 0.294 49 V C -1.423 174.311 176.094 -0.600 0.000 1.429 49 V CA -0.683 61.080 62.300 -0.895 0.000 1.053 49 V CB 2.187 33.801 31.823 -0.348 0.000 1.128 49 V HN 0.364 nan 8.190 nan 0.000 0.452 50 N N 3.322 121.899 118.700 -0.205 0.000 2.817 50 N HA 0.330 5.070 4.740 -0.000 0.000 0.234 50 N C 0.414 175.974 175.510 0.083 0.000 1.066 50 N CA -0.142 52.964 53.050 0.095 0.000 0.926 50 N CB 0.379 39.076 38.487 0.350 0.000 1.176 50 N HN 0.649 nan 8.380 nan 0.000 0.506 51 N N 1.921 120.623 118.700 0.004 0.000 2.244 51 N HA -0.028 4.712 4.740 -0.000 0.000 0.183 51 N C 1.266 176.729 175.510 -0.077 0.000 1.016 51 N CA 0.793 53.825 53.050 -0.030 0.000 0.866 51 N CB 0.175 38.627 38.487 -0.058 0.000 0.980 51 N HN 0.521 nan 8.380 nan 0.000 0.430 52 R N -0.703 119.709 120.500 -0.146 0.000 2.096 52 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 52 R C 0.891 176.826 176.300 -0.609 0.000 1.127 52 R CA 1.263 57.065 56.100 -0.497 0.000 0.968 52 R CB -0.053 29.670 30.300 -0.962 0.000 0.861 52 R HN 0.361 nan 8.270 nan 0.000 0.440 53 Y N -2.322 118.008 120.300 0.050 0.000 2.423 53 Y HA 0.269 4.818 4.550 -0.000 0.000 0.257 53 Y C 0.151 176.118 175.900 0.113 0.000 1.087 53 Y CA -0.378 57.761 58.100 0.066 0.000 1.258 53 Y CB 0.925 39.420 38.460 0.058 0.000 1.237 53 Y HN -0.123 nan 8.280 nan 0.000 0.517 54 L N 2.327 123.702 121.223 0.253 0.000 2.481 54 L HA 0.463 4.803 4.340 -0.000 0.000 0.263 54 L C -2.951 174.067 176.870 0.247 0.000 1.537 54 L CA -1.857 53.140 54.840 0.262 0.000 0.741 54 L CB 0.636 42.859 42.059 0.274 0.000 0.974 54 L HN -0.252 nan 8.230 nan 0.000 0.519 55 P HA 0.239 nan 4.420 nan 0.000 0.272 55 P C -0.301 177.018 177.300 0.031 0.000 1.223 55 P CA 0.443 63.581 63.100 0.063 0.000 0.784 55 P CB 0.576 32.285 31.700 0.014 0.000 0.923 56 N N -2.245 116.397 118.700 -0.096 0.000 2.979 56 N HA -0.205 4.535 4.740 -0.000 0.000 0.234 56 N C -1.074 174.096 175.510 -0.567 0.000 0.938 56 N CA 0.678 53.544 53.050 -0.307 0.000 0.961 56 N CB -1.946 36.314 38.487 -0.378 0.000 1.089 56 N HN 0.453 nan 8.380 nan 0.000 0.576 57 Y N -0.163 120.152 120.300 0.026 0.000 2.787 57 Y HA 0.401 4.951 4.550 -0.000 0.000 0.352 57 Y C -2.370 173.568 175.900 0.063 0.000 1.027 57 Y CA -2.098 56.035 58.100 0.055 0.000 1.219 57 Y CB 0.841 39.354 38.460 0.088 0.000 1.110 57 Y HN -0.108 nan 8.280 nan 0.000 0.614 58 P HA -0.031 nan 4.420 nan 0.000 0.267 58 P C -0.429 177.006 177.300 0.224 0.000 1.200 58 P CA 0.097 63.219 63.100 0.037 0.000 0.772 58 P CB 0.555 32.258 31.700 0.004 0.000 0.855 59 F N 2.468 122.438 119.950 0.033 0.000 2.471 59 F HA 0.261 4.787 4.527 -0.000 0.000 0.353 59 F C -1.381 174.427 175.800 0.012 0.000 1.113 59 F CA -2.496 55.516 58.000 0.021 0.000 1.262 59 F CB -1.333 37.673 39.000 0.010 0.000 1.146 59 F HN 0.223 nan 8.300 nan 0.000 0.578 60 P HA 0.104 nan 4.420 nan 0.000 0.274 60 P C 0.652 178.005 177.300 0.088 0.000 1.256 60 P CA -0.276 62.880 63.100 0.093 0.000 0.795 60 P CB 0.720 32.442 31.700 0.037 0.000 1.038 61 E N 0.351 120.586 120.200 0.058 0.000 2.160 61 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 61 E C 1.268 177.892 176.600 0.040 0.000 0.991 61 E CA 1.990 58.422 56.400 0.052 0.000 0.810 61 E CB -0.932 28.789 29.700 0.036 0.000 0.742 61 E HN 0.539 nan 8.360 nan 0.000 0.466 62 T N -1.598 112.967 114.554 0.018 0.000 3.160 62 T HA 0.031 4.380 4.350 -0.000 0.000 0.257 62 T C 0.490 175.177 174.700 -0.021 0.000 1.147 62 T CA -0.072 62.029 62.100 0.001 0.000 1.064 62 T CB -0.049 68.810 68.868 -0.015 0.000 0.949 62 T HN 0.052 nan 8.240 nan 0.000 0.526 63 L N 1.749 122.949 121.223 -0.038 0.000 2.280 63 L HA 0.623 4.963 4.340 -0.000 0.000 0.287 63 L C -1.082 175.751 176.870 -0.062 0.000 1.023 63 L CA -0.712 54.047 54.840 -0.135 0.000 0.819 63 L CB 0.988 42.850 42.059 -0.328 0.000 1.212 63 L HN -0.127 nan 8.230 nan 0.000 0.420 64 K N 4.561 124.961 120.400 0.000 0.000 2.378 64 K HA 0.735 5.055 4.320 -0.000 0.000 0.252 64 K C -0.928 175.781 176.600 0.182 0.000 0.931 64 K CA -0.564 55.793 56.287 0.116 0.000 0.794 64 K CB 2.079 34.689 32.500 0.184 0.000 1.181 64 K HN 0.678 nan 8.250 nan 0.000 0.425 65 A N 2.800 125.713 122.820 0.154 0.000 2.327 65 A HA 0.645 4.964 4.320 -0.000 0.000 0.283 65 A C -1.194 176.486 177.584 0.159 0.000 1.127 65 A CA -0.196 51.942 52.037 0.169 0.000 0.810 65 A CB 0.206 19.273 19.000 0.112 0.000 1.066 65 A HN 0.556 nan 8.150 nan 0.000 0.492 66 Y N 0.123 120.469 120.300 0.076 0.000 2.462 66 Y HA 0.383 4.933 4.550 -0.000 0.000 0.346 66 Y C 1.125 177.132 175.900 0.177 0.000 0.976 66 Y CA -0.694 57.486 58.100 0.133 0.000 1.044 66 Y CB 2.098 40.666 38.460 0.179 0.000 1.230 66 Y HN 0.857 nan 8.280 nan 0.000 0.455 67 C N -2.164 117.301 119.300 0.275 0.000 3.065 67 C HA 0.321 4.780 4.460 -0.000 0.000 0.285 67 C C 0.196 175.459 174.990 0.454 0.000 1.257 67 C CA -0.092 59.050 59.018 0.207 0.000 1.691 67 C CB -0.641 27.143 27.740 0.073 0.000 2.089 67 C HN 0.808 nan 8.230 nan 0.000 0.630 68 D N 0.725 121.400 120.400 0.458 0.000 2.280 68 D HA 0.364 5.003 4.640 -0.000 0.000 0.236 68 D C 0.779 177.217 176.300 0.231 0.000 1.082 68 D CA -0.504 53.709 54.000 0.356 0.000 0.834 68 D CB 1.111 42.038 40.800 0.211 0.000 1.100 68 D HN 0.110 nan 8.370 nan 0.000 0.486 69 L N 5.119 126.350 121.223 0.014 0.000 1.994 69 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 69 L C 2.107 178.798 176.870 -0.300 0.000 1.071 69 L CA 1.860 56.369 54.840 -0.552 0.000 0.745 69 L CB -0.547 41.117 42.059 -0.658 0.000 0.892 69 L HN 0.553 nan 8.230 nan 0.000 0.431 70 K N -0.775 119.540 120.400 -0.142 0.000 2.044 70 K HA -0.221 4.098 4.320 -0.000 0.000 0.210 70 K C 1.972 178.534 176.600 -0.064 0.000 1.049 70 K CA 1.644 57.872 56.287 -0.098 0.000 0.927 70 K CB -0.327 32.146 32.500 -0.045 0.000 0.713 70 K HN 0.447 nan 8.250 nan 0.000 0.443 71 A N 0.843 123.671 122.820 0.013 0.000 1.933 71 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 71 A C 2.120 179.702 177.584 -0.003 0.000 1.175 71 A CA 2.223 54.311 52.037 0.084 0.000 0.628 71 A CB -0.767 18.365 19.000 0.219 0.000 0.814 71 A HN 0.606 nan 8.150 nan 0.000 0.444 72 S N -0.262 115.372 115.700 -0.109 0.000 2.402 72 S HA 0.003 4.473 4.470 -0.000 0.000 0.229 72 S C 1.585 175.982 174.600 -0.339 0.000 1.021 72 S CA 1.339 59.281 58.200 -0.429 0.000 0.974 72 S CB -0.488 62.527 63.200 -0.308 0.000 0.800 72 S HN 0.446 nan 8.310 nan 0.000 0.484 73 L N 0.507 121.589 121.223 -0.236 0.000 2.567 73 L HA 0.347 4.687 4.340 -0.000 0.000 0.225 73 L C 0.765 177.553 176.870 -0.135 0.000 1.119 73 L CA -0.023 54.703 54.840 -0.191 0.000 0.871 73 L CB -0.253 41.689 42.059 -0.195 0.000 1.036 73 L HN 0.235 nan 8.230 nan 0.000 0.459 74 E N 0.983 121.119 120.200 -0.106 0.000 2.299 74 E HA 0.280 4.629 4.350 -0.000 0.000 0.272 74 E C 1.020 177.588 176.600 -0.054 0.000 1.043 74 E CA 0.773 57.135 56.400 -0.063 0.000 0.895 74 E CB 0.419 30.104 29.700 -0.025 0.000 1.011 74 E HN 0.290 nan 8.360 nan 0.000 0.432 75 G N 2.775 111.543 108.800 -0.053 0.000 2.159 75 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.256 75 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.256 75 G C -0.195 174.670 174.900 -0.059 0.000 0.977 75 G CA 0.153 45.231 45.100 -0.036 0.000 0.652 75 G HN 0.518 nan 8.290 nan 0.000 0.531 76 V N 0.610 120.468 119.914 -0.093 0.000 2.540 76 V HA 0.724 4.844 4.120 -0.000 0.000 0.302 76 V C 1.058 177.080 176.094 -0.121 0.000 1.035 76 V CA 0.394 62.635 62.300 -0.099 0.000 0.873 76 V CB 1.832 33.590 31.823 -0.108 0.000 0.992 76 V HN 0.685 nan 8.190 nan 0.000 0.428 77 T N -1.606 112.872 114.554 -0.127 0.000 2.959 77 T HA 0.221 4.571 4.350 -0.000 0.000 0.254 77 T C 0.125 174.767 174.700 -0.096 0.000 1.003 77 T CA -0.110 61.914 62.100 -0.127 0.000 0.950 77 T CB 0.293 69.064 68.868 -0.161 0.000 1.090 77 T HN 0.469 nan 8.240 nan 0.000 0.503 78 D N 1.611 121.986 120.400 -0.043 0.000 2.280 78 D HA 0.575 5.215 4.640 -0.000 0.000 0.236 78 D C -0.633 175.690 176.300 0.038 0.000 1.082 78 D CA -0.324 53.695 54.000 0.031 0.000 0.834 78 D CB 1.424 42.300 40.800 0.126 0.000 1.100 78 D HN 0.438 nan 8.370 nan 0.000 0.486 79 I N 2.013 122.622 120.570 0.066 0.000 2.545 79 I HA 0.306 4.476 4.170 -0.000 0.000 0.292 79 I C -0.901 175.286 176.117 0.115 0.000 1.040 79 I CA -1.141 60.187 61.300 0.046 0.000 1.068 79 I CB 2.225 40.225 38.000 -0.000 0.000 1.251 79 I HN 0.032 nan 8.210 nan 0.000 0.424 80 L N 7.902 129.170 121.223 0.075 0.000 2.345 80 L HA 0.576 4.915 4.340 -0.000 0.000 0.274 80 L C -0.817 176.118 176.870 0.109 0.000 0.999 80 L CA -0.116 54.779 54.840 0.092 0.000 0.849 80 L CB 0.896 42.958 42.059 0.005 0.000 1.220 80 L HN 0.401 nan 8.230 nan 0.000 0.422 81 I N 5.658 126.356 120.570 0.214 0.000 2.342 81 I HA 0.318 4.488 4.170 -0.000 0.000 0.291 81 I C -0.101 176.187 176.117 0.285 0.000 1.010 81 I CA -0.495 60.942 61.300 0.228 0.000 1.308 81 I CB 1.332 39.471 38.000 0.233 0.000 1.400 81 I HN 0.339 nan 8.210 nan 0.000 0.488 82 V N 7.152 127.188 119.914 0.203 0.000 2.724 82 V HA 0.108 4.228 4.120 -0.000 0.000 0.341 82 V C 0.063 176.257 176.094 0.166 0.000 1.254 82 V CA -0.484 61.928 62.300 0.187 0.000 1.261 82 V CB 0.562 32.407 31.823 0.036 0.000 1.445 82 V HN 0.580 nan 8.190 nan 0.000 0.652 83 V N -1.408 118.625 119.914 0.198 0.000 3.109 83 V HA 0.768 4.887 4.120 -0.000 0.000 0.317 83 V C -2.467 173.641 176.094 0.024 0.000 1.074 83 V CA -2.706 59.676 62.300 0.137 0.000 1.033 83 V CB 1.425 33.376 31.823 0.213 0.000 1.111 83 V HN 0.298 nan 8.190 nan 0.000 0.458 84 P HA 0.170 nan 4.420 nan 0.000 0.270 84 P C 0.971 178.021 177.300 -0.416 0.000 1.223 84 P CA 0.434 63.248 63.100 -0.475 0.000 0.785 84 P CB 0.617 31.574 31.700 -1.238 0.000 0.923 85 S N 1.309 116.841 115.700 -0.280 0.000 2.400 85 S HA -0.226 4.243 4.470 -0.000 0.000 0.232 85 S C 1.552 176.144 174.600 -0.014 0.000 1.025 85 S CA 1.413 59.586 58.200 -0.046 0.000 0.993 85 S CB -1.512 61.755 63.200 0.112 0.000 0.808 85 S HN 0.545 nan 8.310 nan 0.000 0.478 86 F N 1.303 121.100 119.950 -0.255 0.000 2.699 86 F HA 0.626 5.153 4.527 -0.000 0.000 0.298 86 F C 1.833 177.566 175.800 -0.112 0.000 1.154 86 F CA -0.249 57.362 58.000 -0.647 0.000 1.457 86 F CB -0.598 37.630 39.000 -1.288 0.000 1.106 86 F HN 0.304 nan 8.300 nan 0.000 0.585 87 A N -0.988 121.743 122.820 -0.147 0.000 2.431 87 A HA 0.215 4.535 4.320 -0.000 0.000 0.239 87 A C 1.569 179.097 177.584 -0.093 0.000 1.230 87 A CA -0.370 51.592 52.037 -0.125 0.000 0.928 87 A CB -1.098 17.757 19.000 -0.242 0.000 1.006 87 A HN 0.373 nan 8.150 nan 0.000 0.520 88 F N 1.851 121.750 119.950 -0.085 0.000 2.095 88 F HA -0.270 4.257 4.527 -0.000 0.000 0.298 88 F C 2.744 178.507 175.800 -0.062 0.000 1.104 88 F CA 2.435 60.396 58.000 -0.065 0.000 1.232 88 F CB -0.160 38.803 39.000 -0.062 0.000 0.987 88 F HN 0.641 nan 8.300 nan 0.000 0.475 89 H N 0.463 119.613 119.070 0.134 0.000 2.387 89 H HA -0.197 4.359 4.556 -0.000 0.000 0.299 89 H C 1.674 176.976 175.328 -0.043 0.000 1.099 89 H CA 1.780 57.858 56.048 0.049 0.000 1.315 89 H CB -1.241 28.573 29.762 0.087 0.000 1.380 89 H HN 0.592 nan 8.280 nan 0.000 0.513 90 E N 1.348 121.066 120.200 -0.802 0.000 2.158 90 E HA -0.036 4.313 4.350 -0.000 0.000 0.191 90 E C 2.311 178.731 176.600 -0.300 0.000 0.982 90 E CA 0.972 57.054 56.400 -0.531 0.000 0.823 90 E CB -0.317 29.046 29.700 -0.561 0.000 0.766 90 E HN 0.277 nan 8.360 nan 0.000 0.468 91 V N 1.785 121.519 119.914 -0.300 0.000 2.307 91 V HA -0.229 3.891 4.120 -0.000 0.000 0.245 91 V C 2.440 178.360 176.094 -0.289 0.000 1.045 91 V CA 1.202 63.357 62.300 -0.242 0.000 1.024 91 V CB -0.403 31.291 31.823 -0.214 0.000 0.651 91 V HN 0.310 nan 8.190 nan 0.000 0.449 92 I N 0.463 120.817 120.570 -0.359 0.000 2.208 92 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 92 I C 2.569 178.584 176.117 -0.171 0.000 1.097 92 I CA 1.975 63.102 61.300 -0.289 0.000 1.363 92 I CB -1.657 36.177 38.000 -0.277 0.000 1.051 92 I HN 0.343 nan 8.210 nan 0.000 0.413 93 T N 0.776 115.248 114.554 -0.137 0.000 2.684 93 T HA -0.203 4.147 4.350 -0.000 0.000 0.267 93 T C 2.013 176.654 174.700 -0.098 0.000 1.036 93 T CA 1.406 63.453 62.100 -0.088 0.000 1.148 93 T CB -0.242 68.589 68.868 -0.062 0.000 0.863 93 T HN 0.314 nan 8.240 nan 0.000 0.436 94 R N 0.268 120.693 120.500 -0.125 0.000 2.235 94 R HA 0.181 4.521 4.340 -0.000 0.000 0.213 94 R C 2.222 178.431 176.300 -0.152 0.000 1.059 94 R CA 0.804 56.831 56.100 -0.121 0.000 0.997 94 R CB -0.206 30.024 30.300 -0.117 0.000 0.884 94 R HN 0.425 nan 8.270 nan 0.000 0.462 95 M N -0.106 119.390 119.600 -0.172 0.000 2.558 95 M HA -0.015 4.465 4.480 -0.000 0.000 0.255 95 M C 1.536 177.762 176.300 -0.123 0.000 1.113 95 M CA 1.012 56.207 55.300 -0.174 0.000 1.097 95 M CB 0.163 32.649 32.600 -0.190 0.000 1.426 95 M HN -0.026 nan 8.290 nan 0.000 0.488 96 K N 0.810 121.152 120.400 -0.098 0.000 2.059 96 K HA -0.167 4.152 4.320 -0.000 0.000 0.212 96 K C -0.860 175.702 176.600 -0.064 0.000 1.050 96 K CA 1.390 57.635 56.287 -0.070 0.000 0.927 96 K CB -1.291 31.177 32.500 -0.052 0.000 0.714 96 K HN 0.256 nan 8.250 nan 0.000 0.447 97 P HA -0.003 nan 4.420 nan 0.000 0.245 97 P C 0.467 177.727 177.300 -0.066 0.000 1.212 97 P CA 0.861 63.928 63.100 -0.056 0.000 0.774 97 P CB 0.173 31.843 31.700 -0.050 0.000 0.999 98 L N -1.930 119.242 121.223 -0.085 0.000 2.766 98 L HA 0.196 4.536 4.340 -0.000 0.000 0.242 98 L C 0.533 177.348 176.870 -0.092 0.000 1.136 98 L CA -0.356 54.427 54.840 -0.095 0.000 0.933 98 L CB 0.094 42.075 42.059 -0.130 0.000 1.241 98 L HN -0.135 nan 8.230 nan 0.000 0.522 99 I N 1.643 122.164 120.570 -0.082 0.000 2.575 99 I HA 0.097 4.267 4.170 -0.000 0.000 0.285 99 I C 0.138 176.215 176.117 -0.068 0.000 1.085 99 I CA 0.168 61.423 61.300 -0.076 0.000 1.403 99 I CB 0.577 38.539 38.000 -0.064 0.000 1.409 99 I HN 0.144 nan 8.210 nan 0.000 0.557 100 D N 4.204 124.561 120.400 -0.073 0.000 2.553 100 D HA 0.448 5.088 4.640 -0.000 0.000 0.249 100 D C 0.587 176.848 176.300 -0.066 0.000 1.062 100 D CA -0.528 53.432 54.000 -0.067 0.000 1.085 100 D CB 0.957 41.714 40.800 -0.072 0.000 1.350 100 D HN 0.386 nan 8.370 nan 0.000 0.575 101 A N -0.053 122.731 122.820 -0.059 0.000 1.978 101 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 101 A C 1.557 179.101 177.584 -0.067 0.000 1.170 101 A CA 2.119 54.123 52.037 -0.055 0.000 0.636 101 A CB -0.729 18.244 19.000 -0.046 0.000 0.810 101 A HN 0.664 nan 8.150 nan 0.000 0.448 102 K N -1.293 119.057 120.400 -0.084 0.000 2.478 102 K HA 0.216 4.536 4.320 -0.000 0.000 0.205 102 K C -0.522 175.997 176.600 -0.135 0.000 1.033 102 K CA -0.133 56.092 56.287 -0.103 0.000 1.091 102 K CB -0.017 32.423 32.500 -0.100 0.000 0.844 102 K HN 0.052 nan 8.250 nan 0.000 0.507 103 T N 2.632 117.111 114.554 -0.124 0.000 2.928 103 T HA 0.100 4.450 4.350 -0.000 0.000 0.305 103 T C -0.270 174.316 174.700 -0.190 0.000 1.035 103 T CA 0.121 62.139 62.100 -0.137 0.000 1.145 103 T CB 0.419 69.225 68.868 -0.103 0.000 0.963 103 T HN 0.274 nan 8.240 nan 0.000 0.545 104 R N 2.637 122.980 120.500 -0.263 0.000 2.621 104 R HA 0.614 4.954 4.340 -0.000 0.000 0.292 104 R C -0.834 175.345 176.300 -0.201 0.000 0.969 104 R CA -0.756 55.048 56.100 -0.494 0.000 0.887 104 R CB 1.928 31.513 30.300 -1.192 0.000 1.180 104 R HN 0.524 nan 8.270 nan 0.000 0.450 105 I N 1.999 122.573 120.570 0.008 0.000 2.418 105 I HA 0.473 4.643 4.170 -0.000 0.000 0.287 105 I C -0.357 176.069 176.117 0.514 0.000 1.008 105 I CA -0.591 60.874 61.300 0.275 0.000 1.104 105 I CB 1.997 40.150 38.000 0.254 0.000 1.264 105 I HN 0.654 nan 8.210 nan 0.000 0.438 106 A N 6.189 129.276 122.820 0.446 0.000 2.354 106 A HA 0.929 5.249 4.320 -0.000 0.000 0.321 106 A C -1.707 176.074 177.584 0.329 0.000 1.125 106 A CA -0.456 51.704 52.037 0.206 0.000 0.799 106 A CB 1.198 20.194 19.000 -0.007 0.000 1.293 106 A HN 0.800 nan 8.150 nan 0.000 0.452 107 W N -0.924 120.479 121.300 0.173 0.000 3.107 107 W HA 0.639 5.299 4.660 -0.000 0.000 0.331 107 W C 0.133 176.750 176.519 0.163 0.000 1.204 107 W CA -0.455 57.010 57.345 0.200 0.000 1.184 107 W CB 1.199 30.863 29.460 0.340 0.000 1.421 107 W HN 0.829 nan 8.180 nan 0.000 0.544 108 G N 0.455 109.483 108.800 0.381 0.000 3.062 108 G HA2 0.166 4.126 3.960 -0.000 0.000 0.228 108 G HA3 0.166 4.126 3.960 -0.000 0.000 0.228 108 G C -0.018 175.164 174.900 0.469 0.000 1.094 108 G CA -0.119 45.217 45.100 0.393 0.000 0.782 108 G HN 0.435 nan 8.290 nan 0.000 0.541 109 T N 1.620 116.469 114.554 0.491 0.000 2.946 109 T HA 0.284 4.634 4.350 -0.000 0.000 0.311 109 T C -0.093 174.758 174.700 0.251 0.000 1.063 109 T CA 0.612 62.904 62.100 0.320 0.000 1.139 109 T CB 0.936 69.941 68.868 0.228 0.000 0.994 109 T HN 0.135 nan 8.240 nan 0.000 0.547 110 K N 1.469 121.949 120.400 0.132 0.000 2.397 110 K HA 0.652 4.972 4.320 -0.000 0.000 0.253 110 K C 0.025 176.648 176.600 0.038 0.000 0.932 110 K CA -0.876 55.465 56.287 0.089 0.000 0.795 110 K CB 2.300 34.848 32.500 0.080 0.000 1.159 110 K HN 0.944 nan 8.250 nan 0.000 0.424 111 G N 1.640 110.444 108.800 0.007 0.000 2.428 111 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.681 111 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.681 111 G C -1.223 173.642 174.900 -0.058 0.000 1.340 111 G CA -1.208 43.899 45.100 0.011 0.000 0.915 111 G HN 0.369 nan 8.290 nan 0.000 0.645 112 L N 0.756 121.950 121.223 -0.048 0.000 2.436 112 L HA 0.596 4.936 4.340 -0.000 0.000 0.265 112 L C 1.373 178.233 176.870 -0.017 0.000 1.168 112 L CA -0.125 54.657 54.840 -0.097 0.000 0.815 112 L CB 1.032 43.023 42.059 -0.113 0.000 1.109 112 L HN 1.069 nan 8.230 nan 0.000 0.462 113 A N 2.518 125.309 122.820 -0.049 0.000 2.242 113 A HA 0.296 4.616 4.320 -0.000 0.000 0.304 113 A C -0.096 177.535 177.584 0.078 0.000 1.100 113 A CA -0.611 51.484 52.037 0.096 0.000 0.860 113 A CB 0.352 19.409 19.000 0.094 0.000 1.168 113 A HN 0.738 nan 8.150 nan 0.000 0.503 114 K N -0.384 120.080 120.400 0.106 0.000 2.511 114 K HA 0.187 4.507 4.320 -0.000 0.000 0.277 114 K C 0.983 177.541 176.600 -0.070 0.000 1.025 114 K CA 1.419 57.674 56.287 -0.053 0.000 1.112 114 K CB -0.448 31.792 32.500 -0.433 0.000 0.859 114 K HN 1.800 nan 8.250 nan 0.000 0.485 115 G N 2.603 111.356 108.800 -0.079 0.000 2.132 115 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.234 115 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.234 115 G C 0.098 174.963 174.900 -0.059 0.000 0.989 115 G CA 0.148 45.210 45.100 -0.063 0.000 0.676 115 G HN 0.877 nan 8.290 nan 0.000 0.522 116 S N -1.542 114.107 115.700 -0.085 0.000 3.682 116 S HA -0.208 4.262 4.470 -0.000 0.000 0.354 116 S C 0.695 175.253 174.600 -0.069 0.000 1.034 116 S CA 1.688 59.840 58.200 -0.081 0.000 1.084 116 S CB -0.753 62.417 63.200 -0.051 0.000 0.903 116 S HN 1.052 nan 8.310 nan 0.000 0.470 117 R N -0.041 120.411 120.500 -0.080 0.000 2.368 117 R HA 0.546 4.886 4.340 -0.000 0.000 0.302 117 R C 0.002 176.196 176.300 -0.177 0.000 1.002 117 R CA -0.879 55.161 56.100 -0.101 0.000 0.929 117 R CB 0.580 30.838 30.300 -0.071 0.000 1.073 117 R HN 0.112 nan 8.270 nan 0.000 0.464 118 L N 3.125 124.207 121.223 -0.235 0.000 2.456 118 L HA -0.022 4.318 4.340 -0.000 0.000 0.272 118 L C 1.568 178.197 176.870 -0.401 0.000 1.189 118 L CA 0.558 55.212 54.840 -0.310 0.000 0.846 118 L CB 0.379 42.230 42.059 -0.346 0.000 1.111 118 L HN 0.633 nan 8.230 nan 0.000 0.475 119 L N 2.448 123.388 121.223 -0.471 0.000 2.083 119 L HA -0.218 4.122 4.340 -0.000 0.000 0.209 119 L C 2.454 178.933 176.870 -0.653 0.000 1.083 119 L CA 1.220 55.572 54.840 -0.813 0.000 0.752 119 L CB -0.767 40.412 42.059 -1.466 0.000 0.899 119 L HN 0.863 nan 8.230 nan 0.000 0.433 120 H N -0.714 118.193 119.070 -0.272 0.000 2.457 120 H HA -0.146 4.410 4.556 -0.000 0.000 0.294 120 H C 1.831 177.178 175.328 0.033 0.000 1.064 120 H CA 1.230 57.296 56.048 0.030 0.000 1.330 120 H CB -0.134 29.831 29.762 0.339 0.000 1.395 120 H HN 0.410 nan 8.280 nan 0.000 0.541 121 E N 1.687 121.521 120.200 -0.611 0.000 2.072 121 E HA -0.082 4.268 4.350 -0.000 0.000 0.190 121 E C 2.423 178.960 176.600 -0.105 0.000 0.982 121 E CA 0.913 57.134 56.400 -0.298 0.000 0.803 121 E CB 0.123 29.617 29.700 -0.343 0.000 0.755 121 E HN 0.386 nan 8.360 nan 0.000 0.453 122 V N 0.847 120.694 119.914 -0.112 0.000 2.343 122 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 122 V C 2.696 178.810 176.094 0.034 0.000 1.051 122 V CA 1.453 63.753 62.300 0.000 0.000 1.036 122 V CB -0.503 31.375 31.823 0.092 0.000 0.654 122 V HN 0.100 nan 8.190 nan 0.000 0.451 123 V N 0.336 120.274 119.914 0.041 0.000 2.261 123 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 123 V C 2.725 178.866 176.094 0.080 0.000 1.047 123 V CA 2.177 64.520 62.300 0.072 0.000 1.015 123 V CB -1.180 30.724 31.823 0.134 0.000 0.642 123 V HN 0.553 nan 8.190 nan 0.000 0.446 124 A N -0.349 122.535 122.820 0.107 0.000 1.877 124 A HA -0.226 4.094 4.320 -0.000 0.000 0.216 124 A C 2.404 180.027 177.584 0.064 0.000 1.186 124 A CA 2.586 54.687 52.037 0.107 0.000 0.620 124 A CB -1.096 17.999 19.000 0.159 0.000 0.822 124 A HN 0.500 nan 8.150 nan 0.000 0.443 125 T N 0.030 114.613 114.554 0.047 0.000 2.708 125 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 125 T C 1.779 176.492 174.700 0.022 0.000 1.037 125 T CA 1.601 63.720 62.100 0.032 0.000 1.146 125 T CB -0.194 68.687 68.868 0.022 0.000 0.865 125 T HN 0.497 nan 8.240 nan 0.000 0.435 126 E N 0.804 121.015 120.200 0.018 0.000 2.170 126 E HA 0.151 4.501 4.350 -0.000 0.000 0.191 126 E C 1.955 178.553 176.600 -0.003 0.000 0.981 126 E CA 0.601 57.004 56.400 0.005 0.000 0.830 126 E CB -0.053 29.647 29.700 -0.001 0.000 0.775 126 E HN 0.454 nan 8.360 nan 0.000 0.470 127 L N -0.587 120.637 121.223 0.002 0.000 2.766 127 L HA 0.334 4.674 4.340 -0.000 0.000 0.242 127 L C 0.791 177.663 176.870 0.003 0.000 1.136 127 L CA 0.110 54.946 54.840 -0.007 0.000 0.933 127 L CB 0.407 42.459 42.059 -0.012 0.000 1.241 127 L HN 0.064 nan 8.230 nan 0.000 0.522 128 G N 0.403 109.214 108.800 0.018 0.000 2.662 128 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.686 128 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.686 128 G C -0.505 174.419 174.900 0.039 0.000 1.271 128 G CA -0.856 44.258 45.100 0.022 0.000 0.816 128 G HN 0.024 nan 8.290 nan 0.000 0.608 129 Q N 0.280 120.105 119.800 0.041 0.000 3.107 129 Q HA 0.257 4.597 4.340 -0.000 0.000 0.268 129 Q C 1.281 177.305 176.000 0.040 0.000 1.382 129 Q CA 0.450 56.287 55.803 0.056 0.000 0.927 129 Q CB -0.161 28.608 28.738 0.050 0.000 1.755 129 Q HN 1.256 nan 8.270 nan 0.000 0.545 130 V N -1.062 118.876 119.914 0.041 0.000 3.083 130 V HA 0.491 4.611 4.120 -0.000 0.000 0.306 130 V C -2.329 173.774 176.094 0.014 0.000 1.077 130 V CA -2.435 59.866 62.300 0.003 0.000 1.073 130 V CB 0.243 32.059 31.823 -0.013 0.000 1.081 130 V HN 0.222 nan 8.190 nan 0.000 0.474 131 P HA 0.299 nan 4.420 nan 0.000 0.264 131 P C -0.534 176.794 177.300 0.047 0.000 1.193 131 P CA 0.523 63.589 63.100 -0.057 0.000 0.763 131 P CB 0.258 31.794 31.700 -0.273 0.000 0.810 132 M N 2.082 121.852 119.600 0.283 0.000 2.619 132 M HA 0.791 5.270 4.480 -0.000 0.000 0.297 132 M C -0.721 175.734 176.300 0.257 0.000 1.229 132 M CA -0.731 54.802 55.300 0.389 0.000 0.860 132 M CB 2.879 35.729 32.600 0.417 0.000 1.741 132 M HN 0.294 nan 8.290 nan 0.000 0.462 133 A N 1.124 123.899 122.820 -0.075 0.000 2.604 133 A HA 0.793 5.112 4.320 -0.000 0.000 0.295 133 A C -2.044 174.983 177.584 -0.928 0.000 1.067 133 A CA -0.703 51.086 52.037 -0.413 0.000 0.683 133 A CB 1.906 20.609 19.000 -0.495 0.000 1.281 133 A HN 0.663 nan 8.150 nan 0.000 0.407 134 V N 2.677 122.133 119.914 -0.764 0.000 2.656 134 V HA 0.734 4.854 4.120 -0.000 0.000 0.307 134 V C -1.188 174.692 176.094 -0.357 0.000 1.051 134 V CA -0.688 61.117 62.300 -0.825 0.000 0.893 134 V CB 1.387 32.855 31.823 -0.591 0.000 0.999 134 V HN 0.724 nan 8.190 nan 0.000 0.426 135 I N 5.666 126.103 120.570 -0.221 0.000 2.378 135 I HA 0.644 4.814 4.170 -0.000 0.000 0.291 135 I C -0.147 176.025 176.117 0.091 0.000 0.992 135 I CA -0.105 61.182 61.300 -0.021 0.000 1.154 135 I CB 1.815 39.858 38.000 0.072 0.000 1.315 135 I HN 0.647 nan 8.210 nan 0.000 0.448 136 S N 3.466 119.212 115.700 0.076 0.000 2.543 136 S HA 0.874 5.344 4.470 -0.000 0.000 0.273 136 S C -0.676 173.939 174.600 0.027 0.000 1.152 136 S CA -0.299 57.943 58.200 0.070 0.000 0.910 136 S CB 1.745 64.974 63.200 0.049 0.000 1.105 136 S HN 1.001 nan 8.310 nan 0.000 0.465 137 G N 2.978 111.768 108.800 -0.016 0.000 2.342 137 G HA2 0.486 4.446 3.960 -0.000 0.000 0.297 137 G HA3 0.486 4.446 3.960 -0.000 0.000 0.297 137 G C -3.520 171.318 174.900 -0.104 0.000 1.313 137 G CA -0.677 44.396 45.100 -0.045 0.000 0.830 137 G HN 0.460 nan 8.290 nan 0.000 0.506 138 P HA 0.282 nan 4.420 nan 0.000 0.274 138 P C -0.259 176.955 177.300 -0.142 0.000 1.291 138 P CA 0.101 63.138 63.100 -0.105 0.000 0.815 138 P CB 0.691 32.353 31.700 -0.063 0.000 0.897 139 S N 3.464 119.018 115.700 -0.245 0.000 2.488 139 S HA 0.268 4.738 4.470 -0.000 0.000 0.151 139 S C -0.103 174.266 174.600 -0.384 0.000 1.401 139 S CA -0.817 57.196 58.200 -0.312 0.000 1.221 139 S CB -0.562 62.330 63.200 -0.515 0.000 1.407 139 S HN 0.158 nan 8.310 nan 0.000 0.406 140 L N 2.241 123.359 121.223 -0.176 0.000 2.540 140 L HA 0.189 4.528 4.340 -0.000 0.000 0.276 140 L C 1.888 178.736 176.870 -0.037 0.000 1.212 140 L CA 0.037 54.812 54.840 -0.107 0.000 0.893 140 L CB 0.334 42.374 42.059 -0.032 0.000 1.138 140 L HN 0.771 nan 8.230 nan 0.000 0.491 141 A N 2.723 125.558 122.820 0.024 0.000 1.902 141 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 141 A C 2.251 179.896 177.584 0.102 0.000 1.181 141 A CA 2.092 54.250 52.037 0.201 0.000 0.623 141 A CB -0.761 18.405 19.000 0.275 0.000 0.818 141 A HN 0.909 nan 8.150 nan 0.000 0.443 142 T N -1.621 112.972 114.554 0.065 0.000 2.788 142 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 142 T C 1.582 176.280 174.700 -0.002 0.000 1.044 142 T CA 1.570 63.692 62.100 0.037 0.000 1.139 142 T CB -0.454 68.473 68.868 0.099 0.000 0.867 142 T HN 0.644 nan 8.240 nan 0.000 0.454 143 E N 0.695 120.914 120.200 0.031 0.000 2.152 143 E HA -0.012 4.338 4.350 -0.000 0.000 0.192 143 E C 2.410 179.035 176.600 0.041 0.000 0.983 143 E CA 0.788 57.212 56.400 0.039 0.000 0.818 143 E CB -0.221 29.505 29.700 0.044 0.000 0.758 143 E HN 0.360 nan 8.360 nan 0.000 0.467 144 V N 1.544 121.503 119.914 0.075 0.000 2.307 144 V HA -0.249 3.871 4.120 -0.000 0.000 0.245 144 V C 2.385 178.452 176.094 -0.045 0.000 1.045 144 V CA 1.839 64.211 62.300 0.119 0.000 1.024 144 V CB -0.673 31.327 31.823 0.296 0.000 0.651 144 V HN 0.294 nan 8.190 nan 0.000 0.449 145 A N 0.038 122.742 122.820 -0.194 0.000 1.978 145 A HA -0.103 4.217 4.320 -0.000 0.000 0.220 145 A C 2.240 179.541 177.584 -0.471 0.000 1.170 145 A CA 1.946 53.671 52.037 -0.520 0.000 0.636 145 A CB -0.624 17.724 19.000 -1.086 0.000 0.810 145 A HN 0.607 nan 8.150 nan 0.000 0.448 146 A N -1.389 121.292 122.820 -0.231 0.000 2.235 146 A HA 0.199 4.519 4.320 -0.000 0.000 0.208 146 A C 0.994 178.611 177.584 0.055 0.000 1.172 146 A CA 0.963 53.030 52.037 0.049 0.000 0.786 146 A CB -0.589 18.489 19.000 0.131 0.000 0.804 146 A HN 0.789 nan 8.150 nan 0.000 0.479 147 N N -1.791 116.920 118.700 0.018 0.000 2.776 147 N HA -0.136 4.604 4.740 -0.000 0.000 0.249 147 N C -0.551 174.994 175.510 0.059 0.000 1.111 147 N CA 0.624 53.700 53.050 0.043 0.000 0.711 147 N CB -2.075 36.436 38.487 0.040 0.000 1.065 147 N HN 0.479 nan 8.380 nan 0.000 0.556 148 L N 0.137 121.398 121.223 0.064 0.000 2.395 148 L HA 0.422 4.762 4.340 -0.000 0.000 0.269 148 L C -1.496 175.416 176.870 0.069 0.000 1.133 148 L CA -1.754 53.122 54.840 0.060 0.000 0.812 148 L CB 0.347 42.438 42.059 0.055 0.000 1.125 148 L HN 0.014 nan 8.230 nan 0.000 0.452 149 P HA 0.043 nan 4.420 nan 0.000 0.261 149 P C -0.975 176.347 177.300 0.037 0.000 1.183 149 P CA 0.336 63.461 63.100 0.043 0.000 0.761 149 P CB 0.509 32.227 31.700 0.031 0.000 0.785 150 T N 1.901 116.466 114.554 0.019 0.000 2.916 150 T HA 0.720 5.070 4.350 -0.000 0.000 0.305 150 T C -1.055 173.553 174.700 -0.152 0.000 1.119 150 T CA -0.453 61.627 62.100 -0.032 0.000 1.008 150 T CB 1.891 70.793 68.868 0.056 0.000 1.129 150 T HN 0.286 nan 8.240 nan 0.000 0.480 151 A N 2.014 124.761 122.820 -0.122 0.000 2.398 151 A HA 0.895 5.215 4.320 -0.000 0.000 0.301 151 A C -0.559 176.971 177.584 -0.091 0.000 1.041 151 A CA -0.764 51.230 52.037 -0.072 0.000 0.711 151 A CB 1.064 20.151 19.000 0.146 0.000 1.240 151 A HN 1.116 nan 8.150 nan 0.000 0.420 152 V N -0.544 119.293 119.914 -0.128 0.000 3.130 152 V HA 0.895 5.015 4.120 -0.000 0.000 0.310 152 V C -0.105 176.003 176.094 0.023 0.000 1.158 152 V CA -0.699 61.567 62.300 -0.057 0.000 1.029 152 V CB 1.583 33.373 31.823 -0.055 0.000 1.057 152 V HN 0.785 nan 8.190 nan 0.000 0.436 153 S N 1.762 117.481 115.700 0.032 0.000 2.617 153 S HA 0.820 5.290 4.470 -0.000 0.000 0.283 153 S C -0.621 173.976 174.600 -0.005 0.000 1.189 153 S CA -0.551 57.671 58.200 0.037 0.000 1.036 153 S CB 1.333 64.547 63.200 0.024 0.000 1.014 153 S HN 0.935 nan 8.310 nan 0.000 0.522 154 L N 2.220 123.426 121.223 -0.029 0.000 2.441 154 L HA 0.741 5.081 4.340 -0.000 0.000 0.270 154 L C -0.843 175.970 176.870 -0.096 0.000 0.973 154 L CA -0.357 54.432 54.840 -0.085 0.000 0.842 154 L CB 1.016 43.013 42.059 -0.104 0.000 1.239 154 L HN 0.764 nan 8.230 nan 0.000 0.406 155 A N 3.372 126.118 122.820 -0.123 0.000 2.337 155 A HA 0.853 5.173 4.320 -0.000 0.000 0.329 155 A C -0.733 176.765 177.584 -0.144 0.000 1.146 155 A CA -0.392 51.582 52.037 -0.105 0.000 0.800 155 A CB 1.889 20.846 19.000 -0.072 0.000 1.220 155 A HN 0.597 nan 8.150 nan 0.000 0.472 156 S N 0.081 115.726 115.700 -0.091 0.000 2.588 156 S HA 0.460 4.930 4.470 -0.000 0.000 0.275 156 S C 0.038 174.639 174.600 0.001 0.000 1.130 156 S CA -0.329 57.838 58.200 -0.055 0.000 0.855 156 S CB 1.107 64.275 63.200 -0.053 0.000 1.116 156 S HN 0.923 nan 8.310 nan 0.000 0.472 157 N N 2.330 121.060 118.700 0.049 0.000 2.270 157 N HA 0.108 4.848 4.740 -0.000 0.000 0.198 157 N C -0.344 175.207 175.510 0.068 0.000 1.117 157 N CA -0.107 52.971 53.050 0.048 0.000 0.845 157 N CB -0.167 38.355 38.487 0.059 0.000 0.980 157 N HN 0.472 nan 8.380 nan 0.000 0.486 158 N N -0.079 118.680 118.700 0.099 0.000 2.454 158 N HA 0.162 4.902 4.740 -0.000 0.000 0.291 158 N C -0.438 175.133 175.510 0.102 0.000 1.079 158 N CA -0.166 52.948 53.050 0.106 0.000 0.893 158 N CB 1.962 40.533 38.487 0.140 0.000 1.512 158 N HN -0.115 nan 8.380 nan 0.000 0.497 159 S N 2.329 118.067 115.700 0.063 0.000 2.382 159 S HA -0.180 4.290 4.470 -0.000 0.000 0.228 159 S C 1.530 176.167 174.600 0.061 0.000 1.027 159 S CA 1.189 59.416 58.200 0.046 0.000 0.991 159 S CB 0.016 63.232 63.200 0.028 0.000 0.823 159 S HN 0.681 nan 8.310 nan 0.000 0.469 160 Q N 0.414 120.263 119.800 0.081 0.000 2.119 160 Q HA 0.004 4.344 4.340 -0.000 0.000 0.201 160 Q C 1.696 177.798 176.000 0.169 0.000 0.972 160 Q CA 1.189 57.047 55.803 0.092 0.000 0.847 160 Q CB -0.459 28.322 28.738 0.071 0.000 0.903 160 Q HN 0.466 nan 8.270 nan 0.000 0.433 161 F N -0.041 119.909 119.950 -0.000 0.000 2.163 161 F HA -0.034 4.493 4.527 -0.000 0.000 0.297 161 F C 2.408 178.206 175.800 -0.004 0.000 1.094 161 F CA 1.441 59.441 58.000 0.000 0.000 1.290 161 F CB -1.033 37.965 39.000 -0.003 0.000 1.017 161 F HN 0.152 nan 8.300 nan 0.000 0.483 162 S N 0.029 115.731 115.700 0.002 0.000 2.365 162 S HA -0.297 4.173 4.470 -0.000 0.000 0.225 162 S C 2.335 176.893 174.600 -0.070 0.000 1.039 162 S CA 1.916 60.049 58.200 -0.112 0.000 1.033 162 S CB -0.559 62.606 63.200 -0.057 0.000 0.887 162 S HN 0.486 nan 8.310 nan 0.000 0.447 163 K N 0.239 120.636 120.400 -0.004 0.000 2.032 163 K HA -0.158 4.162 4.320 -0.000 0.000 0.209 163 K C 1.659 178.279 176.600 0.034 0.000 1.048 163 K CA 1.983 58.276 56.287 0.010 0.000 0.927 163 K CB -0.321 32.194 32.500 0.025 0.000 0.712 163 K HN 0.361 nan 8.250 nan 0.000 0.441 164 D N 0.707 121.150 120.400 0.071 0.000 2.117 164 D HA -0.151 4.489 4.640 -0.000 0.000 0.197 164 D C 2.007 178.364 176.300 0.095 0.000 0.987 164 D CA 0.998 55.071 54.000 0.122 0.000 0.829 164 D CB -0.154 40.761 40.800 0.193 0.000 0.961 164 D HN 0.234 nan 8.370 nan 0.000 0.460 165 L N 0.350 121.549 121.223 -0.040 0.000 2.056 165 L HA -0.089 4.250 4.340 -0.000 0.000 0.207 165 L C 2.538 179.381 176.870 -0.045 0.000 1.078 165 L CA 0.673 55.447 54.840 -0.111 0.000 0.749 165 L CB -0.249 41.606 42.059 -0.339 0.000 0.901 165 L HN -0.000 nan 8.230 nan 0.000 0.433 166 I N -0.270 120.273 120.570 -0.045 0.000 2.226 166 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 166 I C 2.615 178.769 176.117 0.061 0.000 1.100 166 I CA 1.348 62.639 61.300 -0.015 0.000 1.374 166 I CB -0.272 37.685 38.000 -0.073 0.000 1.057 166 I HN 0.357 nan 8.210 nan 0.000 0.413 167 E N 1.214 121.468 120.200 0.089 0.000 2.085 167 E HA -0.255 4.094 4.350 -0.000 0.000 0.194 167 E C 2.378 179.096 176.600 0.196 0.000 0.994 167 E CA 1.297 57.805 56.400 0.180 0.000 0.801 167 E CB 0.068 29.903 29.700 0.224 0.000 0.743 167 E HN 0.372 nan 8.360 nan 0.000 0.453 168 R N -0.356 120.216 120.500 0.119 0.000 2.092 168 R HA -0.060 4.280 4.340 -0.000 0.000 0.231 168 R C 2.427 178.624 176.300 -0.171 0.000 1.119 168 R CA 1.100 57.092 56.100 -0.179 0.000 0.970 168 R CB -0.032 30.175 30.300 -0.154 0.000 0.864 168 R HN 0.262 nan 8.270 nan 0.000 0.440 169 L N -1.333 119.866 121.223 -0.039 0.000 2.221 169 L HA 0.053 4.393 4.340 -0.000 0.000 0.202 169 L C 0.969 177.922 176.870 0.138 0.000 1.074 169 L CA -0.066 54.785 54.840 0.019 0.000 0.795 169 L CB -0.197 41.924 42.059 0.103 0.000 0.960 169 L HN 0.147 nan 8.230 nan 0.000 0.458 170 H N 0.367 119.454 119.070 0.029 0.000 2.928 170 H HA 0.407 4.963 4.556 -0.000 0.000 0.338 170 H C 0.042 175.377 175.328 0.011 0.000 1.047 170 H CA 0.617 56.663 56.048 -0.004 0.000 1.435 170 H CB 0.487 30.202 29.762 -0.079 0.000 1.428 170 H HN 0.188 nan 8.280 nan 0.000 0.590 171 G N 3.350 111.775 108.800 -0.625 0.000 2.495 171 G HA2 0.057 4.016 3.960 -0.000 0.000 0.294 171 G HA3 0.057 4.016 3.960 -0.000 0.000 0.294 171 G C -0.340 174.345 174.900 -0.357 0.000 1.397 171 G CA -0.575 44.296 45.100 -0.382 0.000 0.790 171 G HN 0.518 nan 8.290 nan 0.000 0.486 172 Q N -0.462 119.233 119.800 -0.174 0.000 1.954 172 Q HA -0.227 4.113 4.340 -0.000 0.000 0.222 172 Q C 2.364 178.323 176.000 -0.068 0.000 1.053 172 Q CA 1.924 57.671 55.803 -0.094 0.000 0.900 172 Q CB -0.136 28.579 28.738 -0.038 0.000 1.021 172 Q HN 0.542 nan 8.270 nan 0.000 0.423 173 R N -1.534 118.956 120.500 -0.018 0.000 2.254 173 R HA 0.120 4.460 4.340 -0.000 0.000 0.195 173 R C 0.375 176.719 176.300 0.073 0.000 0.957 173 R CA -0.055 56.061 56.100 0.028 0.000 1.024 173 R CB 0.088 30.419 30.300 0.051 0.000 0.952 173 R HN 0.128 nan 8.270 nan 0.000 0.484 174 F N 2.322 122.211 119.950 -0.101 0.000 2.366 174 F HA 0.372 4.898 4.527 -0.000 0.000 0.366 174 F C -0.382 175.322 175.800 -0.161 0.000 1.096 174 F CA -0.846 57.106 58.000 -0.079 0.000 1.060 174 F CB 0.595 39.560 39.000 -0.058 0.000 1.282 174 F HN -0.329 nan 8.300 nan 0.000 0.450 175 R N 4.721 124.957 120.500 -0.440 0.000 2.460 175 R HA 0.723 5.062 4.340 -0.000 0.000 0.303 175 R C -1.473 174.524 176.300 -0.504 0.000 0.968 175 R CA -1.104 54.761 56.100 -0.391 0.000 0.889 175 R CB 2.309 32.456 30.300 -0.255 0.000 1.123 175 R HN 0.344 nan 8.270 nan 0.000 0.455 176 V N 4.079 123.803 119.914 -0.318 0.000 2.444 176 V HA 0.337 4.457 4.120 -0.000 0.000 0.294 176 V C -1.178 174.612 176.094 -0.506 0.000 1.022 176 V CA -0.876 61.228 62.300 -0.326 0.000 0.850 176 V CB 1.095 32.869 31.823 -0.081 0.000 0.992 176 V HN 0.603 nan 8.190 nan 0.000 0.426 177 Y N 2.673 122.935 120.300 -0.064 0.000 2.335 177 Y HA 0.449 4.999 4.550 -0.000 0.000 0.338 177 Y C 0.483 176.336 175.900 -0.079 0.000 0.977 177 Y CA -0.904 57.147 58.100 -0.082 0.000 1.114 177 Y CB 1.424 39.844 38.460 -0.066 0.000 1.182 177 Y HN 0.530 nan 8.280 nan 0.000 0.463 178 K N 3.286 123.715 120.400 0.048 0.000 2.489 178 K HA 0.010 4.329 4.320 -0.000 0.000 0.278 178 K C -0.496 176.114 176.600 0.017 0.000 1.000 178 K CA 0.197 56.485 56.287 0.002 0.000 1.012 178 K CB 0.337 32.828 32.500 -0.015 0.000 0.903 178 K HN 0.796 nan 8.250 nan 0.000 0.485 179 N N 2.601 121.296 118.700 -0.008 0.000 2.287 179 N HA 0.039 4.779 4.740 -0.000 0.000 0.289 179 N C -0.800 174.698 175.510 -0.019 0.000 1.066 179 N CA -0.575 52.470 53.050 -0.009 0.000 0.841 179 N CB 1.664 40.148 38.487 -0.006 0.000 1.599 179 N HN 0.729 nan 8.380 nan 0.000 0.476 180 D N 0.480 120.872 120.400 -0.014 0.000 2.328 180 D HA 0.025 4.665 4.640 -0.000 0.000 0.221 180 D C -0.504 175.788 176.300 -0.013 0.000 1.072 180 D CA 0.034 54.026 54.000 -0.014 0.000 0.850 180 D CB 0.133 40.928 40.800 -0.009 0.000 0.922 180 D HN 0.408 nan 8.370 nan 0.000 0.516 181 D N 0.740 121.133 120.400 -0.012 0.000 2.502 181 D HA 0.118 4.758 4.640 -0.000 0.000 0.301 181 D C 1.232 177.529 176.300 -0.004 0.000 1.202 181 D CA -0.481 53.516 54.000 -0.005 0.000 0.878 181 D CB 0.435 41.237 40.800 0.004 0.000 1.062 181 D HN -0.068 nan 8.370 nan 0.000 0.499 182 M N 2.151 121.740 119.600 -0.018 0.000 2.108 182 M HA -0.132 4.348 4.480 -0.000 0.000 0.261 182 M C 1.638 177.963 176.300 0.043 0.000 1.066 182 M CA 1.537 56.832 55.300 -0.008 0.000 1.107 182 M CB -0.001 32.576 32.600 -0.038 0.000 1.356 182 M HN 0.510 nan 8.290 nan 0.000 0.406 183 I N -0.120 120.465 120.570 0.024 0.000 2.226 183 I HA -0.160 4.010 4.170 -0.000 0.000 0.245 183 I C 2.149 178.308 176.117 0.070 0.000 1.100 183 I CA 1.792 63.142 61.300 0.082 0.000 1.374 183 I CB -0.522 37.538 38.000 0.100 0.000 1.057 183 I HN 0.437 nan 8.210 nan 0.000 0.413 184 G N -0.154 108.676 108.800 0.051 0.000 2.402 184 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.216 184 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.216 184 G C 1.614 176.536 174.900 0.035 0.000 1.162 184 G CA 0.953 46.077 45.100 0.041 0.000 0.777 184 G HN 0.336 nan 8.290 nan 0.000 0.539 185 V N 0.731 120.666 119.914 0.036 0.000 2.343 185 V HA -0.197 3.923 4.120 -0.000 0.000 0.247 185 V C 2.699 178.830 176.094 0.062 0.000 1.051 185 V CA 2.291 64.613 62.300 0.036 0.000 1.036 185 V CB -0.509 31.325 31.823 0.019 0.000 0.654 185 V HN 0.470 nan 8.190 nan 0.000 0.451 186 E N -0.093 120.165 120.200 0.097 0.000 2.051 186 E HA -0.195 4.154 4.350 -0.000 0.000 0.192 186 E C 2.247 178.873 176.600 0.043 0.000 0.991 186 E CA 1.348 57.822 56.400 0.122 0.000 0.799 186 E CB -0.213 29.596 29.700 0.182 0.000 0.748 186 E HN 0.491 nan 8.360 nan 0.000 0.449 187 L N 0.363 121.589 121.223 0.006 0.000 2.093 187 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 187 L C 2.623 179.490 176.870 -0.005 0.000 1.085 187 L CA 0.599 55.415 54.840 -0.039 0.000 0.755 187 L CB -0.341 41.673 42.059 -0.074 0.000 0.904 187 L HN 0.324 nan 8.230 nan 0.000 0.435 188 C N 0.025 119.334 119.300 0.014 0.000 2.432 188 C HA -0.121 4.339 4.460 -0.000 0.000 0.277 188 C C 2.881 177.884 174.990 0.021 0.000 1.249 188 C CA 1.071 60.100 59.018 0.019 0.000 1.725 188 C CB -1.495 26.256 27.740 0.019 0.000 2.028 188 C HN 0.703 nan 8.230 nan 0.000 0.477 189 G N 0.240 109.058 108.800 0.029 0.000 2.443 189 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.219 189 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.219 189 G C 1.684 176.603 174.900 0.032 0.000 1.131 189 G CA 1.285 46.406 45.100 0.035 0.000 0.775 189 G HN 0.666 nan 8.290 nan 0.000 0.547 190 S N -0.524 115.188 115.700 0.019 0.000 2.562 190 S HA 0.154 4.624 4.470 -0.000 0.000 0.221 190 S C 1.718 176.333 174.600 0.024 0.000 0.975 190 S CA 0.763 58.971 58.200 0.012 0.000 0.918 190 S CB 0.481 63.665 63.200 -0.027 0.000 0.772 190 S HN 0.066 nan 8.310 nan 0.000 0.531 191 V N 1.695 121.627 119.914 0.029 0.000 3.523 191 V HA 0.096 4.216 4.120 -0.000 0.000 0.255 191 V C 2.298 178.421 176.094 0.049 0.000 1.226 191 V CA 0.882 63.208 62.300 0.044 0.000 1.092 191 V CB 0.085 31.934 31.823 0.043 0.000 0.817 191 V HN 0.614 nan 8.190 nan 0.000 0.458 192 K N 0.988 121.411 120.400 0.038 0.000 2.103 192 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 192 K C 1.622 178.248 176.600 0.044 0.000 1.048 192 K CA 2.154 58.462 56.287 0.034 0.000 0.930 192 K CB -0.398 32.114 32.500 0.019 0.000 0.716 192 K HN 0.325 nan 8.250 nan 0.000 0.444 193 N N 0.831 119.562 118.700 0.051 0.000 2.331 193 N HA -0.004 4.736 4.740 -0.000 0.000 0.180 193 N C 1.731 177.289 175.510 0.080 0.000 1.019 193 N CA 1.050 54.137 53.050 0.062 0.000 0.881 193 N CB -0.098 38.428 38.487 0.066 0.000 0.972 193 N HN 0.303 nan 8.380 nan 0.000 0.435 194 I N 0.750 121.369 120.570 0.082 0.000 2.252 194 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 194 I C 1.909 178.081 176.117 0.092 0.000 1.102 194 I CA 0.852 62.209 61.300 0.096 0.000 1.385 194 I CB -0.197 37.863 38.000 0.100 0.000 1.064 194 I HN 0.036 nan 8.210 nan 0.000 0.414 195 L N 0.536 121.804 121.223 0.076 0.000 2.141 195 L HA -0.133 4.206 4.340 -0.000 0.000 0.209 195 L C 2.849 179.755 176.870 0.061 0.000 1.094 195 L CA 1.025 55.904 54.840 0.066 0.000 0.763 195 L CB -0.771 41.319 42.059 0.053 0.000 0.908 195 L HN 0.225 nan 8.230 nan 0.000 0.437 196 A N 0.548 123.406 122.820 0.064 0.000 1.933 196 A HA -0.156 4.163 4.320 -0.000 0.000 0.218 196 A C 2.227 179.861 177.584 0.083 0.000 1.175 196 A CA 1.389 53.464 52.037 0.064 0.000 0.628 196 A CB -0.539 18.498 19.000 0.062 0.000 0.814 196 A HN 0.343 nan 8.150 nan 0.000 0.444 197 I N -0.400 120.237 120.570 0.112 0.000 2.202 197 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 197 I C 3.004 179.172 176.117 0.085 0.000 1.091 197 I CA 0.981 62.367 61.300 0.144 0.000 1.368 197 I CB -0.425 37.705 38.000 0.215 0.000 1.058 197 I HN 0.362 nan 8.210 nan 0.000 0.410 198 A N 1.143 124.008 122.820 0.076 0.000 1.865 198 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 198 A C 2.455 180.061 177.584 0.037 0.000 1.191 198 A CA 2.760 54.830 52.037 0.054 0.000 0.623 198 A CB -1.334 17.703 19.000 0.062 0.000 0.826 198 A HN 0.530 nan 8.150 nan 0.000 0.444 199 T N -2.743 111.833 114.554 0.038 0.000 2.867 199 T HA 0.063 4.413 4.350 -0.000 0.000 0.268 199 T C 1.858 176.570 174.700 0.020 0.000 1.057 199 T CA 1.486 63.602 62.100 0.027 0.000 1.136 199 T CB -0.797 68.087 68.868 0.027 0.000 0.874 199 T HN 0.442 nan 8.240 nan 0.000 0.466 200 G N 1.612 110.428 108.800 0.026 0.000 2.418 200 G HA2 -0.051 3.908 3.960 -0.000 0.000 0.217 200 G HA3 -0.051 3.908 3.960 -0.000 0.000 0.217 200 G C 1.521 176.414 174.900 -0.011 0.000 1.158 200 G CA 0.730 45.839 45.100 0.015 0.000 0.771 200 G HN 0.562 nan 8.290 nan 0.000 0.545 201 I N 0.707 121.266 120.570 -0.018 0.000 2.179 201 I HA -0.194 3.976 4.170 -0.000 0.000 0.242 201 I C 3.015 179.118 176.117 -0.024 0.000 1.088 201 I CA 1.347 62.624 61.300 -0.039 0.000 1.357 201 I CB -0.284 37.694 38.000 -0.036 0.000 1.051 201 I HN 0.265 nan 8.210 nan 0.000 0.409 202 S N 0.588 116.283 115.700 -0.008 0.000 2.370 202 S HA -0.236 4.234 4.470 -0.000 0.000 0.226 202 S C 1.704 176.300 174.600 -0.006 0.000 1.033 202 S CA 1.968 60.166 58.200 -0.004 0.000 1.011 202 S CB -0.297 62.906 63.200 0.004 0.000 0.852 202 S HN 0.374 nan 8.310 nan 0.000 0.457 203 D N 0.559 120.956 120.400 -0.005 0.000 2.144 203 D HA 0.015 4.654 4.640 -0.000 0.000 0.200 203 D C 2.097 178.389 176.300 -0.012 0.000 0.978 203 D CA 1.203 55.200 54.000 -0.005 0.000 0.833 203 D CB -1.013 39.787 40.800 -0.000 0.000 0.961 203 D HN 0.532 nan 8.370 nan 0.000 0.470 204 G N 0.457 109.245 108.800 -0.021 0.000 2.432 204 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.219 204 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.219 204 G C 1.546 176.429 174.900 -0.027 0.000 1.135 204 G CA 0.165 45.246 45.100 -0.031 0.000 0.767 204 G HN 0.278 nan 8.290 nan 0.000 0.550 205 L N -0.292 120.916 121.223 -0.024 0.000 2.599 205 L HA 0.141 4.481 4.340 -0.000 0.000 0.230 205 L C 0.737 177.599 176.870 -0.013 0.000 1.141 205 L CA -0.037 54.792 54.840 -0.019 0.000 0.877 205 L CB 0.067 42.116 42.059 -0.017 0.000 1.009 205 L HN 0.023 nan 8.230 nan 0.000 0.447 206 K N -0.076 120.318 120.400 -0.011 0.000 3.071 206 K HA -0.204 4.116 4.320 -0.000 0.000 0.265 206 K C 0.726 177.323 176.600 -0.005 0.000 1.060 206 K CA 0.540 56.823 56.287 -0.007 0.000 0.767 206 K CB -2.159 30.337 32.500 -0.007 0.000 1.241 206 K HN 0.385 nan 8.250 nan 0.000 0.486 207 L N -0.437 120.784 121.223 -0.004 0.000 2.552 207 L HA -0.023 4.316 4.340 -0.000 0.000 0.227 207 L C 1.264 178.134 176.870 0.000 0.000 1.146 207 L CA 0.841 55.680 54.840 -0.002 0.000 0.858 207 L CB -0.344 41.715 42.059 -0.001 0.000 0.969 207 L HN 0.647 nan 8.230 nan 0.000 0.451 208 G N -1.086 107.714 108.800 0.000 0.000 2.707 208 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.686 208 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.686 208 G C 0.361 175.262 174.900 0.003 0.000 1.315 208 G CA -0.278 44.822 45.100 0.001 0.000 0.832 208 G HN -0.011 nan 8.290 nan 0.000 0.573 209 S N 0.220 115.922 115.700 0.003 0.000 2.402 209 S HA -0.112 4.358 4.470 -0.000 0.000 0.229 209 S C 2.244 176.846 174.600 0.004 0.000 1.021 209 S CA 1.609 59.811 58.200 0.004 0.000 0.974 209 S CB -0.250 62.952 63.200 0.003 0.000 0.800 209 S HN 0.632 nan 8.310 nan 0.000 0.484 210 N N 2.321 121.023 118.700 0.003 0.000 2.084 210 N HA -0.000 4.740 4.740 -0.000 0.000 0.190 210 N C 1.856 177.368 175.510 0.004 0.000 1.030 210 N CA 1.394 54.446 53.050 0.003 0.000 0.849 210 N CB -0.730 37.759 38.487 0.003 0.000 1.012 210 N HN 0.416 nan 8.380 nan 0.000 0.423 211 A N 1.153 123.976 122.820 0.005 0.000 1.933 211 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 211 A C 2.260 179.849 177.584 0.008 0.000 1.175 211 A CA 1.393 53.433 52.037 0.006 0.000 0.628 211 A CB -0.485 18.518 19.000 0.005 0.000 0.814 211 A HN 0.278 nan 8.150 nan 0.000 0.444 212 R N -0.374 120.131 120.500 0.007 0.000 2.081 212 R HA -0.080 4.259 4.340 -0.000 0.000 0.235 212 R C 2.262 178.568 176.300 0.010 0.000 1.131 212 R CA 1.442 57.547 56.100 0.010 0.000 0.960 212 R CB -0.397 29.909 30.300 0.009 0.000 0.856 212 R HN 0.422 nan 8.270 nan 0.000 0.436 213 A N 0.673 123.497 122.820 0.008 0.000 1.933 213 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 213 A C 2.345 179.934 177.584 0.008 0.000 1.175 213 A CA 1.558 53.599 52.037 0.007 0.000 0.628 213 A CB -0.728 18.274 19.000 0.005 0.000 0.814 213 A HN 0.539 nan 8.150 nan 0.000 0.444 214 A N -0.226 122.599 122.820 0.008 0.000 1.902 214 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 214 A C 2.151 179.742 177.584 0.011 0.000 1.181 214 A CA 1.497 53.539 52.037 0.008 0.000 0.623 214 A CB -0.575 18.429 19.000 0.007 0.000 0.818 214 A HN 0.473 nan 8.150 nan 0.000 0.443 215 L N -0.698 120.533 121.223 0.014 0.000 2.093 215 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 215 L C 2.424 179.307 176.870 0.021 0.000 1.085 215 L CA 0.955 55.807 54.840 0.019 0.000 0.755 215 L CB -0.456 41.615 42.059 0.021 0.000 0.904 215 L HN 0.367 nan 8.230 nan 0.000 0.435 216 I N -0.544 120.036 120.570 0.017 0.000 2.226 216 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 216 I C 2.490 178.616 176.117 0.015 0.000 1.100 216 I CA 1.449 62.759 61.300 0.017 0.000 1.374 216 I CB -0.461 37.547 38.000 0.012 0.000 1.057 216 I HN 0.250 nan 8.210 nan 0.000 0.413 217 T N 0.469 115.030 114.554 0.011 0.000 2.708 217 T HA -0.162 4.187 4.350 -0.000 0.000 0.266 217 T C 2.022 176.730 174.700 0.012 0.000 1.037 217 T CA 1.229 63.335 62.100 0.009 0.000 1.146 217 T CB -0.230 68.642 68.868 0.007 0.000 0.865 217 T HN 0.299 nan 8.240 nan 0.000 0.435 218 R N 0.443 120.951 120.500 0.014 0.000 2.092 218 R HA -0.010 4.329 4.340 -0.000 0.000 0.231 218 R C 2.881 179.194 176.300 0.022 0.000 1.119 218 R CA 1.172 57.282 56.100 0.016 0.000 0.970 218 R CB -0.735 29.576 30.300 0.018 0.000 0.864 218 R HN 0.452 nan 8.270 nan 0.000 0.440 219 G N 1.528 110.344 108.800 0.026 0.000 2.446 219 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.217 219 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.217 219 G C 1.350 176.267 174.900 0.029 0.000 1.168 219 G CA 0.396 45.516 45.100 0.033 0.000 0.771 219 G HN 0.167 nan 8.290 nan 0.000 0.551 220 L N 0.912 122.148 121.223 0.021 0.000 2.083 220 L HA -0.016 4.324 4.340 -0.000 0.000 0.209 220 L C 3.021 179.902 176.870 0.018 0.000 1.083 220 L CA 2.293 57.144 54.840 0.018 0.000 0.752 220 L CB -0.725 41.341 42.059 0.012 0.000 0.899 220 L HN 0.201 nan 8.230 nan 0.000 0.433 221 T N -0.228 114.335 114.554 0.016 0.000 2.684 221 T HA -0.226 4.124 4.350 -0.000 0.000 0.267 221 T C 1.597 176.307 174.700 0.017 0.000 1.036 221 T CA 1.738 63.846 62.100 0.013 0.000 1.148 221 T CB -0.277 68.596 68.868 0.008 0.000 0.863 221 T HN 0.681 nan 8.240 nan 0.000 0.436 222 E N 1.014 121.228 120.200 0.023 0.000 2.216 222 E HA -0.042 4.308 4.350 -0.000 0.000 0.192 222 E C 2.284 178.909 176.600 0.041 0.000 0.988 222 E CA 0.604 57.022 56.400 0.030 0.000 0.834 222 E CB -0.424 29.298 29.700 0.036 0.000 0.772 222 E HN 0.449 nan 8.360 nan 0.000 0.479 223 M N 1.542 121.166 119.600 0.039 0.000 2.117 223 M HA -0.070 4.410 4.480 -0.000 0.000 0.262 223 M C 2.231 178.553 176.300 0.037 0.000 1.065 223 M CA 2.265 57.588 55.300 0.039 0.000 1.114 223 M CB -0.342 32.277 32.600 0.031 0.000 1.361 223 M HN 0.260 nan 8.290 nan 0.000 0.408 224 G N -0.030 108.788 108.800 0.030 0.000 2.422 224 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 224 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 224 G C 1.582 176.504 174.900 0.037 0.000 1.146 224 G CA 0.908 46.025 45.100 0.029 0.000 0.769 224 G HN 0.501 nan 8.290 nan 0.000 0.547 225 R N -0.533 119.988 120.500 0.036 0.000 2.073 225 R HA -0.002 4.337 4.340 -0.000 0.000 0.234 225 R C 2.452 178.794 176.300 0.070 0.000 1.134 225 R CA 1.312 57.435 56.100 0.038 0.000 0.952 225 R CB -0.394 29.921 30.300 0.025 0.000 0.850 225 R HN 0.338 nan 8.270 nan 0.000 0.433 226 L N 0.506 121.781 121.223 0.086 0.000 2.017 226 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 226 L C 2.108 179.083 176.870 0.175 0.000 1.073 226 L CA 1.563 56.485 54.840 0.137 0.000 0.745 226 L CB -0.472 41.641 42.059 0.089 0.000 0.894 226 L HN 0.018 nan 8.230 nan 0.000 0.432 227 V N -1.096 118.880 119.914 0.103 0.000 2.287 227 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 227 V C 2.765 178.930 176.094 0.119 0.000 1.053 227 V CA 1.951 64.311 62.300 0.100 0.000 1.027 227 V CB -0.825 31.032 31.823 0.057 0.000 0.646 227 V HN 0.634 nan 8.190 nan 0.000 0.447 228 S N -0.514 115.235 115.700 0.081 0.000 2.368 228 S HA -0.172 4.298 4.470 -0.000 0.000 0.225 228 S C 1.956 176.582 174.600 0.043 0.000 1.030 228 S CA 1.828 60.059 58.200 0.052 0.000 0.999 228 S CB -0.224 62.994 63.200 0.029 0.000 0.844 228 S HN 0.338 nan 8.310 nan 0.000 0.459 229 V N 0.560 120.504 119.914 0.050 0.000 2.594 229 V HA -0.072 4.047 4.120 -0.000 0.000 0.253 229 V C 1.560 177.541 176.094 -0.189 0.000 1.069 229 V CA 1.474 63.739 62.300 -0.059 0.000 1.082 229 V CB -0.752 31.033 31.823 -0.063 0.000 0.680 229 V HN 0.527 nan 8.190 nan 0.000 0.469 230 F N 0.116 120.036 119.950 -0.051 0.000 2.693 230 F HA 0.457 4.984 4.527 -0.000 0.000 0.303 230 F C 1.755 177.548 175.800 -0.012 0.000 1.097 230 F CA 0.605 58.578 58.000 -0.044 0.000 1.330 230 F CB 0.118 39.096 39.000 -0.037 0.000 1.067 230 F HN 0.229 nan 8.300 nan 0.000 0.565 231 G N 0.189 109.047 108.800 0.096 0.000 2.141 231 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.242 231 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.242 231 G C 0.811 175.751 174.900 0.066 0.000 0.982 231 G CA -0.185 44.952 45.100 0.062 0.000 0.662 231 G HN 0.732 nan 8.290 nan 0.000 0.527 232 G N -0.619 108.233 108.800 0.086 0.000 2.653 232 G HA2 0.515 4.475 3.960 -0.000 0.000 0.265 232 G HA3 0.515 4.475 3.960 -0.000 0.000 0.265 232 G C 0.038 174.961 174.900 0.038 0.000 1.237 232 G CA -0.231 44.905 45.100 0.060 0.000 0.946 232 G HN 0.317 nan 8.290 nan 0.000 0.522 233 K N -0.457 119.958 120.400 0.026 0.000 2.203 233 K HA 0.169 4.489 4.320 -0.000 0.000 0.251 233 K C 1.240 177.848 176.600 0.013 0.000 0.944 233 K CA -0.623 55.673 56.287 0.016 0.000 0.829 233 K CB 2.093 34.598 32.500 0.008 0.000 1.125 233 K HN 0.784 nan 8.250 nan 0.000 0.430 234 Q N 0.455 120.260 119.800 0.008 0.000 2.167 234 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 234 Q C 1.307 177.307 176.000 -0.001 0.000 0.970 234 Q CA 1.586 57.392 55.803 0.005 0.000 0.855 234 Q CB -0.015 28.725 28.738 0.003 0.000 0.911 234 Q HN 0.702 nan 8.270 nan 0.000 0.438 235 E N 0.639 120.836 120.200 -0.004 0.000 2.204 235 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 235 E C 1.245 177.839 176.600 -0.011 0.000 0.990 235 E CA 1.596 57.990 56.400 -0.011 0.000 0.821 235 E CB 0.109 29.801 29.700 -0.014 0.000 0.750 235 E HN 0.474 nan 8.360 nan 0.000 0.477 236 T N 0.953 115.505 114.554 -0.004 0.000 2.857 236 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 236 T C 1.688 176.387 174.700 -0.001 0.000 1.048 236 T CA 0.716 62.815 62.100 -0.002 0.000 1.139 236 T CB -0.162 68.709 68.868 0.006 0.000 0.874 236 T HN 0.115 nan 8.240 nan 0.000 0.455 237 L N 2.058 123.282 121.223 0.003 0.000 2.079 237 L HA -0.078 4.262 4.340 -0.000 0.000 0.210 237 L C 2.413 179.282 176.870 -0.003 0.000 1.081 237 L CA 1.920 56.762 54.840 0.004 0.000 0.752 237 L CB -0.887 41.177 42.059 0.008 0.000 0.896 237 L HN 0.390 nan 8.230 nan 0.000 0.433 238 T N -3.504 111.045 114.554 -0.008 0.000 3.107 238 T HA 0.353 4.702 4.350 -0.000 0.000 0.249 238 T C 0.910 175.597 174.700 -0.023 0.000 1.096 238 T CA 0.066 62.158 62.100 -0.014 0.000 1.012 238 T CB -0.533 68.326 68.868 -0.016 0.000 0.977 238 T HN 0.346 nan 8.240 nan 0.000 0.527 239 G N 0.726 109.512 108.800 -0.023 0.000 2.583 239 G HA2 0.544 4.504 3.960 -0.000 0.000 0.280 239 G HA3 0.544 4.504 3.960 -0.000 0.000 0.280 239 G C 0.709 175.592 174.900 -0.027 0.000 1.376 239 G CA -0.913 44.168 45.100 -0.032 0.000 1.043 239 G HN 0.272 nan 8.290 nan 0.000 0.538 240 L N 0.029 121.235 121.223 -0.029 0.000 2.079 240 L HA -0.111 4.229 4.340 -0.000 0.000 0.210 240 L C 3.193 180.054 176.870 -0.016 0.000 1.081 240 L CA 1.634 56.462 54.840 -0.021 0.000 0.752 240 L CB -0.323 41.733 42.059 -0.006 0.000 0.896 240 L HN 0.545 nan 8.230 nan 0.000 0.433 241 A N -0.567 122.249 122.820 -0.008 0.000 2.067 241 A HA 0.112 4.432 4.320 -0.000 0.000 0.217 241 A C 2.004 179.588 177.584 -0.001 0.000 1.156 241 A CA 1.247 53.282 52.037 -0.002 0.000 0.683 241 A CB -0.594 18.410 19.000 0.007 0.000 0.808 241 A HN 0.431 nan 8.150 nan 0.000 0.455 242 G N -0.549 108.249 108.800 -0.003 0.000 2.606 242 G HA2 0.261 4.220 3.960 -0.000 0.000 0.213 242 G HA3 0.261 4.220 3.960 -0.000 0.000 0.213 242 G C 1.236 176.134 174.900 -0.004 0.000 2.020 242 G CA 0.415 45.515 45.100 0.001 0.000 0.814 242 G HN 0.409 nan 8.290 nan 0.000 0.685 243 L N 1.754 122.973 121.223 -0.006 0.000 2.021 243 L HA -0.011 4.329 4.340 -0.000 0.000 0.215 243 L C 2.675 179.537 176.870 -0.013 0.000 1.074 243 L CA 2.999 57.833 54.840 -0.009 0.000 0.760 243 L CB -1.019 41.033 42.059 -0.012 0.000 0.889 243 L HN 0.314 nan 8.230 nan 0.000 0.433 244 G N -1.252 107.537 108.800 -0.019 0.000 2.480 244 G HA2 -0.360 3.599 3.960 -0.000 0.000 0.216 244 G HA3 -0.360 3.599 3.960 -0.000 0.000 0.216 244 G C 1.390 176.273 174.900 -0.027 0.000 1.200 244 G CA 0.888 45.974 45.100 -0.024 0.000 0.782 244 G HN 0.483 nan 8.290 nan 0.000 0.554 245 D N -0.205 120.177 120.400 -0.030 0.000 2.178 245 D HA -0.065 4.574 4.640 -0.000 0.000 0.201 245 D C 2.430 178.716 176.300 -0.024 0.000 0.980 245 D CA 0.433 54.410 54.000 -0.038 0.000 0.842 245 D CB -0.199 40.578 40.800 -0.038 0.000 0.948 245 D HN 0.187 nan 8.370 nan 0.000 0.472 246 L N -0.029 121.187 121.223 -0.012 0.000 2.027 246 L HA -0.068 4.272 4.340 -0.000 0.000 0.206 246 L C 2.439 179.308 176.870 -0.002 0.000 1.074 246 L CA 1.273 56.112 54.840 -0.001 0.000 0.745 246 L CB -0.793 41.269 42.059 0.005 0.000 0.898 246 L HN -0.014 nan 8.230 nan 0.000 0.433 247 V N -0.584 119.326 119.914 -0.006 0.000 2.343 247 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 247 V C 2.493 178.583 176.094 -0.006 0.000 1.051 247 V CA 1.993 64.290 62.300 -0.004 0.000 1.036 247 V CB -0.278 31.541 31.823 -0.007 0.000 0.654 247 V HN 0.560 nan 8.190 nan 0.000 0.451 248 L N 0.419 121.634 121.223 -0.014 0.000 1.994 248 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 248 L C 2.492 179.354 176.870 -0.012 0.000 1.071 248 L CA 3.050 57.880 54.840 -0.018 0.000 0.745 248 L CB -1.164 40.873 42.059 -0.035 0.000 0.892 248 L HN 0.428 nan 8.230 nan 0.000 0.431 249 T N -1.715 112.831 114.554 -0.012 0.000 2.951 249 T HA -0.127 4.223 4.350 -0.000 0.000 0.268 249 T C 1.817 176.525 174.700 0.013 0.000 1.073 249 T CA 1.330 63.429 62.100 -0.003 0.000 1.134 249 T CB -0.659 68.207 68.868 -0.003 0.000 0.884 249 T HN 0.458 nan 8.240 nan 0.000 0.479 250 C N 2.123 121.431 119.300 0.013 0.000 2.562 250 C HA 0.116 4.576 4.460 -0.000 0.000 0.266 250 C C 2.650 177.649 174.990 0.016 0.000 1.382 250 C CA 0.902 59.931 59.018 0.019 0.000 1.742 250 C CB -1.287 26.464 27.740 0.018 0.000 1.812 250 C HN 0.775 nan 8.230 nan 0.000 0.559 251 T N -4.377 110.184 114.554 0.011 0.000 3.004 251 T HA 0.136 4.486 4.350 -0.000 0.000 0.266 251 T C -0.320 174.387 174.700 0.011 0.000 0.986 251 T CA 0.025 62.131 62.100 0.011 0.000 0.902 251 T CB 0.045 68.917 68.868 0.007 0.000 1.118 251 T HN 0.315 nan 8.240 nan 0.000 0.522 252 D N 1.337 121.744 120.400 0.012 0.000 2.193 252 D HA 0.294 4.934 4.640 -0.000 0.000 0.249 252 D C 1.169 177.482 176.300 0.021 0.000 1.034 252 D CA -0.518 53.490 54.000 0.014 0.000 0.902 252 D CB 1.118 41.922 40.800 0.008 0.000 1.182 252 D HN 0.077 nan 8.370 nan 0.000 0.436 253 N N 1.793 120.507 118.700 0.022 0.000 2.309 253 N HA -0.172 4.568 4.740 -0.000 0.000 0.182 253 N C 0.790 176.320 175.510 0.033 0.000 1.018 253 N CA 0.785 53.852 53.050 0.027 0.000 0.876 253 N CB 0.239 38.742 38.487 0.026 0.000 0.972 253 N HN 0.467 nan 8.380 nan 0.000 0.434 254 Q N 0.374 120.193 119.800 0.031 0.000 2.436 254 Q HA 0.021 4.361 4.340 -0.000 0.000 0.209 254 Q C 0.454 176.477 176.000 0.038 0.000 0.965 254 Q CA 0.144 55.969 55.803 0.036 0.000 0.910 254 Q CB -0.201 28.556 28.738 0.032 0.000 0.980 254 Q HN 0.144 nan 8.270 nan 0.000 0.491 255 S N 1.036 116.756 115.700 0.034 0.000 2.430 255 S HA 0.117 4.587 4.470 -0.000 0.000 0.282 255 S C 1.111 175.747 174.600 0.061 0.000 1.186 255 S CA -0.370 57.853 58.200 0.039 0.000 1.060 255 S CB 0.400 63.620 63.200 0.034 0.000 0.966 255 S HN 0.166 nan 8.310 nan 0.000 0.501 256 R N 3.903 124.444 120.500 0.068 0.000 2.120 256 R HA -0.059 4.281 4.340 -0.000 0.000 0.234 256 R C 1.514 177.887 176.300 0.120 0.000 1.123 256 R CA 1.139 57.293 56.100 0.089 0.000 0.975 256 R CB -0.266 30.084 30.300 0.083 0.000 0.866 256 R HN 0.645 nan 8.270 nan 0.000 0.446 257 N N 0.855 119.618 118.700 0.104 0.000 2.216 257 N HA -0.150 4.590 4.740 -0.000 0.000 0.183 257 N C 1.808 177.426 175.510 0.180 0.000 1.017 257 N CA 0.818 53.951 53.050 0.137 0.000 0.861 257 N CB -0.139 38.405 38.487 0.095 0.000 0.986 257 N HN 0.272 nan 8.380 nan 0.000 0.428 258 R N 1.506 122.077 120.500 0.118 0.000 2.090 258 R HA 0.058 4.398 4.340 -0.000 0.000 0.228 258 R C 2.033 178.387 176.300 0.091 0.000 1.110 258 R CA 0.842 56.997 56.100 0.093 0.000 0.973 258 R CB 0.123 30.459 30.300 0.059 0.000 0.869 258 R HN 0.128 nan 8.270 nan 0.000 0.440 259 R N -0.509 120.053 120.500 0.103 0.000 2.115 259 R HA -0.123 4.217 4.340 -0.000 0.000 0.230 259 R C 2.151 178.515 176.300 0.107 0.000 1.111 259 R CA 1.327 57.478 56.100 0.086 0.000 0.976 259 R CB -0.435 29.914 30.300 0.082 0.000 0.870 259 R HN 0.236 nan 8.270 nan 0.000 0.445 260 F N 1.337 121.297 119.950 0.017 0.000 2.075 260 F HA -0.094 4.433 4.527 -0.000 0.000 0.297 260 F C 2.222 178.025 175.800 0.005 0.000 1.113 260 F CA 1.789 59.796 58.000 0.012 0.000 1.218 260 F CB -0.774 38.236 39.000 0.017 0.000 0.984 260 F HN -0.020 nan 8.300 nan 0.000 0.472 261 G N 0.863 109.657 108.800 -0.010 0.000 2.440 261 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.218 261 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.218 261 G C 1.831 176.645 174.900 -0.144 0.000 1.154 261 G CA 1.148 46.173 45.100 -0.124 0.000 0.767 261 G HN 0.458 nan 8.290 nan 0.000 0.552 262 L N 0.668 121.848 121.223 -0.071 0.000 2.012 262 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 262 L C 3.446 180.258 176.870 -0.096 0.000 1.073 262 L CA 1.272 56.076 54.840 -0.059 0.000 0.748 262 L CB -0.395 41.652 42.059 -0.020 0.000 0.891 262 L HN 0.320 nan 8.230 nan 0.000 0.431 263 A N -0.099 122.644 122.820 -0.128 0.000 1.883 263 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 263 A C 2.228 179.691 177.584 -0.200 0.000 1.186 263 A CA 1.568 53.519 52.037 -0.144 0.000 0.624 263 A CB -0.772 18.147 19.000 -0.135 0.000 0.822 263 A HN 0.380 nan 8.150 nan 0.000 0.444 264 L N -0.796 120.229 121.223 -0.329 0.000 2.046 264 L HA -0.150 4.189 4.340 -0.000 0.000 0.208 264 L C 2.820 179.588 176.870 -0.170 0.000 1.077 264 L CA 1.193 55.853 54.840 -0.299 0.000 0.747 264 L CB -0.931 40.885 42.059 -0.404 0.000 0.896 264 L HN 0.510 nan 8.230 nan 0.000 0.432 265 G N -0.428 108.289 108.800 -0.138 0.000 2.432 265 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.219 265 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.219 265 G C 1.369 176.229 174.900 -0.067 0.000 1.135 265 G CA 0.368 45.417 45.100 -0.084 0.000 0.767 265 G HN 0.434 nan 8.290 nan 0.000 0.550 266 E N -0.483 119.674 120.200 -0.072 0.000 2.482 266 E HA 0.250 4.600 4.350 -0.000 0.000 0.196 266 E C 1.796 178.364 176.600 -0.052 0.000 1.047 266 E CA 0.275 56.643 56.400 -0.053 0.000 0.869 266 E CB 0.069 29.741 29.700 -0.047 0.000 0.836 266 E HN 0.444 nan 8.360 nan 0.000 0.520 267 G N 0.577 109.337 108.800 -0.067 0.000 2.184 267 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.206 267 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.206 267 G C 0.312 175.173 174.900 -0.064 0.000 0.995 267 G CA -0.050 45.014 45.100 -0.059 0.000 0.651 267 G HN 0.118 nan 8.290 nan 0.000 0.511 268 V N 2.094 121.960 119.914 -0.081 0.000 2.715 268 V HA 0.335 4.455 4.120 -0.000 0.000 0.299 268 V C 0.894 176.934 176.094 -0.089 0.000 1.054 268 V CA -0.219 62.036 62.300 -0.075 0.000 1.077 268 V CB 1.597 33.373 31.823 -0.079 0.000 0.972 268 V HN 0.427 nan 8.190 nan 0.000 0.484 269 D N 3.733 124.100 120.400 -0.055 0.000 2.372 269 D HA 0.051 4.691 4.640 -0.000 0.000 0.243 269 D C 1.220 177.504 176.300 -0.025 0.000 1.121 269 D CA -0.397 53.577 54.000 -0.044 0.000 0.898 269 D CB 1.203 41.991 40.800 -0.021 0.000 1.202 269 D HN 0.728 nan 8.370 nan 0.000 0.428 270 K N 3.390 123.787 120.400 -0.004 0.000 2.160 270 K HA -0.237 4.082 4.320 -0.000 0.000 0.206 270 K C 1.812 178.524 176.600 0.187 0.000 1.047 270 K CA 1.168 57.535 56.287 0.134 0.000 0.930 270 K CB 0.034 32.647 32.500 0.188 0.000 0.720 270 K HN 0.288 nan 8.250 nan 0.000 0.450 271 K N 1.316 121.766 120.400 0.083 0.000 2.001 271 K HA -0.203 4.116 4.320 -0.000 0.000 0.208 271 K C 2.281 178.919 176.600 0.064 0.000 1.048 271 K CA 1.758 58.082 56.287 0.062 0.000 0.932 271 K CB -0.050 32.467 32.500 0.029 0.000 0.715 271 K HN 0.361 nan 8.250 nan 0.000 0.437 272 E N -0.143 120.084 120.200 0.045 0.000 2.110 272 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 272 E C 1.730 178.365 176.600 0.058 0.000 0.988 272 E CA 0.973 57.395 56.400 0.037 0.000 0.804 272 E CB -0.100 29.609 29.700 0.015 0.000 0.745 272 E HN 0.439 nan 8.360 nan 0.000 0.458 273 A N 0.713 123.582 122.820 0.082 0.000 1.902 273 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 273 A C 2.057 179.768 177.584 0.211 0.000 1.181 273 A CA 1.632 53.741 52.037 0.121 0.000 0.623 273 A CB -0.459 18.573 19.000 0.053 0.000 0.818 273 A HN 0.329 nan 8.150 nan 0.000 0.443 274 Q N -0.878 119.061 119.800 0.231 0.000 2.123 274 Q HA -0.160 4.180 4.340 -0.000 0.000 0.199 274 Q C 2.289 178.333 176.000 0.073 0.000 0.966 274 Q CA 1.387 57.271 55.803 0.135 0.000 0.845 274 Q CB -0.142 28.623 28.738 0.044 0.000 0.907 274 Q HN 0.771 nan 8.270 nan 0.000 0.439 275 Q N 0.177 120.014 119.800 0.061 0.000 2.084 275 Q HA -0.148 4.191 4.340 -0.000 0.000 0.202 275 Q C 2.133 178.157 176.000 0.040 0.000 0.978 275 Q CA 1.310 57.136 55.803 0.038 0.000 0.844 275 Q CB -0.197 28.558 28.738 0.029 0.000 0.898 275 Q HN 0.367 nan 8.270 nan 0.000 0.426 276 A N 0.989 123.839 122.820 0.049 0.000 1.902 276 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 276 A C 2.037 179.651 177.584 0.050 0.000 1.181 276 A CA 1.236 53.298 52.037 0.043 0.000 0.623 276 A CB -0.668 18.358 19.000 0.042 0.000 0.818 276 A HN 0.321 nan 8.150 nan 0.000 0.443 277 I N -1.511 119.101 120.570 0.069 0.000 2.286 277 I HA -0.099 4.070 4.170 -0.000 0.000 0.248 277 I C 2.163 178.314 176.117 0.057 0.000 1.115 277 I CA 1.103 62.446 61.300 0.072 0.000 1.392 277 I CB -0.457 37.600 38.000 0.096 0.000 1.065 277 I HN 0.588 nan 8.210 nan 0.000 0.418 278 G N 0.699 109.527 108.800 0.048 0.000 5.259 278 G HA2 -0.328 3.631 3.960 -0.000 0.000 0.288 278 G HA3 -0.328 3.631 3.960 -0.000 0.000 0.288 278 G C 0.377 175.305 174.900 0.047 0.000 1.534 278 G CA 0.181 45.303 45.100 0.038 0.000 1.031 278 G HN 0.527 nan 8.290 nan 0.000 0.724 279 Q N 1.559 121.402 119.800 0.070 0.000 2.364 279 Q HA 0.637 4.977 4.340 -0.000 0.000 0.267 279 Q C 0.473 176.524 176.000 0.084 0.000 0.999 279 Q CA 0.075 55.940 55.803 0.102 0.000 0.886 279 Q CB 1.062 29.904 28.738 0.172 0.000 1.243 279 Q HN 1.754 nan 8.270 nan 0.000 0.415 280 A N 4.167 127.040 122.820 0.089 0.000 2.587 280 A HA 0.279 4.599 4.320 -0.000 0.000 0.233 280 A C 0.318 177.968 177.584 0.111 0.000 1.049 280 A CA -0.111 51.962 52.037 0.060 0.000 0.754 280 A CB -0.377 18.676 19.000 0.089 0.000 0.977 280 A HN 0.785 nan 8.150 nan 0.000 0.509 281 I N -1.655 118.937 120.570 0.037 0.000 2.863 281 I HA 0.576 4.746 4.170 -0.000 0.000 0.311 281 I C 0.319 176.522 176.117 0.143 0.000 1.026 281 I CA -0.692 60.642 61.300 0.056 0.000 1.077 281 I CB 1.916 39.880 38.000 -0.060 0.000 1.262 281 I HN 0.716 nan 8.210 nan 0.000 0.461 282 E N 2.211 122.512 120.200 0.168 0.000 2.431 282 E HA 0.123 4.473 4.350 -0.000 0.000 0.200 282 E C 1.931 178.642 176.600 0.186 0.000 0.995 282 E CA 0.556 57.114 56.400 0.263 0.000 0.915 282 E CB 0.486 30.308 29.700 0.204 0.000 0.930 282 E HN 1.016 nan 8.360 nan 0.000 0.496 283 G N 1.385 110.228 108.800 0.071 0.000 2.440 283 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 283 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 283 G C 1.441 176.371 174.900 0.050 0.000 1.154 283 G CA 0.746 45.880 45.100 0.057 0.000 0.767 283 G HN 0.053 nan 8.290 nan 0.000 0.552 284 L N -0.967 120.238 121.223 -0.031 0.000 2.027 284 L HA 0.031 4.371 4.340 -0.000 0.000 0.206 284 L C 2.452 179.392 176.870 0.116 0.000 1.074 284 L CA 1.262 56.096 54.840 -0.009 0.000 0.745 284 L CB -1.094 40.892 42.059 -0.122 0.000 0.898 284 L HN 0.285 nan 8.230 nan 0.000 0.433 285 Y N 0.855 121.172 120.300 0.030 0.000 2.128 285 Y HA -0.285 4.265 4.550 -0.000 0.000 0.284 285 Y C 2.380 178.339 175.900 0.098 0.000 1.154 285 Y CA 1.966 60.117 58.100 0.085 0.000 1.149 285 Y CB -0.497 38.064 38.460 0.169 0.000 0.976 285 Y HN 0.300 nan 8.280 nan 0.000 0.505 286 N N -1.217 117.601 118.700 0.196 0.000 2.104 286 N HA -0.212 4.528 4.740 -0.000 0.000 0.190 286 N C 1.619 177.150 175.510 0.036 0.000 1.024 286 N CA 1.905 55.007 53.050 0.086 0.000 0.853 286 N CB -0.321 38.233 38.487 0.111 0.000 1.008 286 N HN 0.316 nan 8.380 nan 0.000 0.424 287 T N 0.980 115.582 114.554 0.080 0.000 2.684 287 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 287 T C 1.100 175.878 174.700 0.131 0.000 1.036 287 T CA 1.284 63.453 62.100 0.114 0.000 1.148 287 T CB -0.340 68.611 68.868 0.137 0.000 0.863 287 T HN 0.219 nan 8.240 nan 0.000 0.436 288 D N 0.912 121.380 120.400 0.112 0.000 2.117 288 D HA -0.071 4.569 4.640 -0.000 0.000 0.197 288 D C 2.501 178.770 176.300 -0.053 0.000 0.987 288 D CA 0.862 54.918 54.000 0.094 0.000 0.829 288 D CB -0.231 40.591 40.800 0.037 0.000 0.961 288 D HN 0.311 nan 8.370 nan 0.000 0.460 289 Q N 0.271 119.966 119.800 -0.175 0.000 2.083 289 Q HA -0.031 4.308 4.340 -0.000 0.000 0.198 289 Q C 2.537 178.481 176.000 -0.093 0.000 0.969 289 Q CA 0.494 56.178 55.803 -0.198 0.000 0.838 289 Q CB -0.473 28.082 28.738 -0.305 0.000 0.900 289 Q HN 0.227 nan 8.270 nan 0.000 0.436 290 V N 0.970 120.858 119.914 -0.042 0.000 2.427 290 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 290 V C 2.420 178.526 176.094 0.020 0.000 1.051 290 V CA 1.677 63.979 62.300 0.003 0.000 1.048 290 V CB -0.772 31.074 31.823 0.038 0.000 0.666 290 V HN 0.484 nan 8.190 nan 0.000 0.456 291 H N 0.753 119.745 119.070 -0.129 0.000 2.319 291 H HA -0.183 4.373 4.556 -0.000 0.000 0.299 291 H C 2.254 177.414 175.328 -0.280 0.000 1.092 291 H CA 1.958 57.802 56.048 -0.341 0.000 1.302 291 H CB 0.119 29.493 29.762 -0.647 0.000 1.373 291 H HN 0.398 nan 8.280 nan 0.000 0.497 292 A N 1.093 123.798 122.820 -0.192 0.000 1.902 292 A HA -0.139 4.180 4.320 -0.000 0.000 0.217 292 A C 2.535 180.055 177.584 -0.107 0.000 1.181 292 A CA 1.393 53.322 52.037 -0.180 0.000 0.623 292 A CB -0.795 18.141 19.000 -0.106 0.000 0.818 292 A HN 0.434 nan 8.150 nan 0.000 0.443 293 L N -0.371 120.836 121.223 -0.026 0.000 2.056 293 L HA -0.013 4.327 4.340 -0.000 0.000 0.207 293 L C 2.704 179.688 176.870 0.190 0.000 1.078 293 L CA 2.063 56.971 54.840 0.112 0.000 0.749 293 L CB -0.682 41.438 42.059 0.101 0.000 0.901 293 L HN 0.334 nan 8.230 nan 0.000 0.433 294 A N -1.157 121.737 122.820 0.123 0.000 1.908 294 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 294 A C 2.216 179.890 177.584 0.152 0.000 1.181 294 A CA 1.934 54.090 52.037 0.197 0.000 0.627 294 A CB -0.592 18.607 19.000 0.332 0.000 0.818 294 A HN 0.656 nan 8.150 nan 0.000 0.445 295 Q N -0.885 118.921 119.800 0.010 0.000 2.172 295 Q HA -0.147 4.192 4.340 -0.000 0.000 0.200 295 Q C 2.174 178.147 176.000 -0.046 0.000 0.964 295 Q CA 1.413 57.200 55.803 -0.028 0.000 0.855 295 Q CB -0.155 28.466 28.738 -0.195 0.000 0.918 295 Q HN 0.732 nan 8.270 nan 0.000 0.444 296 K N 0.260 120.612 120.400 -0.080 0.000 2.057 296 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 296 K C 1.091 177.515 176.600 -0.293 0.000 1.049 296 K CA 1.120 57.282 56.287 -0.208 0.000 0.931 296 K CB 0.120 32.440 32.500 -0.299 0.000 0.714 296 K HN 0.330 nan 8.250 nan 0.000 0.440 297 H N -0.709 118.375 119.070 0.023 0.000 2.505 297 H HA 0.233 4.788 4.556 -0.000 0.000 0.289 297 H C 0.024 175.351 175.328 -0.003 0.000 1.052 297 H CA 0.480 56.531 56.048 0.004 0.000 1.156 297 H CB 0.674 30.444 29.762 0.014 0.000 1.507 297 H HN 0.307 nan 8.280 nan 0.000 0.548 298 A N 1.501 124.365 122.820 0.073 0.000 2.560 298 A HA -0.215 4.105 4.320 -0.000 0.000 0.299 298 A C 0.181 177.787 177.584 0.036 0.000 1.484 298 A CA 0.417 52.477 52.037 0.039 0.000 0.749 298 A CB -2.655 16.352 19.000 0.012 0.000 1.072 298 A HN 0.428 nan 8.150 nan 0.000 0.426 299 I N 0.097 120.705 120.570 0.064 0.000 2.354 299 I HA 0.263 4.433 4.170 -0.000 0.000 0.292 299 I C 0.681 176.762 176.117 -0.061 0.000 0.989 299 I CA -0.359 60.963 61.300 0.037 0.000 1.188 299 I CB 1.591 39.657 38.000 0.110 0.000 1.342 299 I HN 0.555 nan 8.210 nan 0.000 0.457 300 E N 8.007 128.138 120.200 -0.116 0.000 2.217 300 E HA 0.316 4.666 4.350 -0.000 0.000 0.279 300 E C -0.977 175.503 176.600 -0.200 0.000 1.068 300 E CA -0.198 56.056 56.400 -0.243 0.000 0.882 300 E CB 0.622 30.220 29.700 -0.171 0.000 1.039 300 E HN 0.525 nan 8.360 nan 0.000 0.418 301 M N 6.712 126.111 119.600 -0.336 0.000 1.962 301 M HA 0.204 4.684 4.480 -0.000 0.000 0.227 301 M C -2.227 174.032 176.300 -0.068 0.000 0.890 301 M CA -1.725 53.527 55.300 -0.081 0.000 0.843 301 M CB 1.696 34.382 32.600 0.144 0.000 1.894 301 M HN 0.259 nan 8.290 nan 0.000 0.359 302 P HA -0.104 nan 4.420 nan 0.000 0.215 302 P C 1.356 178.729 177.300 0.122 0.000 1.153 302 P CA 1.152 64.252 63.100 -0.001 0.000 0.853 302 P CB 0.290 31.982 31.700 -0.014 0.000 0.788 303 L N -0.863 120.427 121.223 0.113 0.000 2.017 303 L HA -0.124 4.215 4.340 -0.000 0.000 0.208 303 L C 2.471 179.455 176.870 0.189 0.000 1.073 303 L CA 2.091 57.008 54.840 0.127 0.000 0.745 303 L CB -2.075 40.039 42.059 0.093 0.000 0.894 303 L HN -0.020 nan 8.230 nan 0.000 0.432 304 T N -0.866 113.837 114.554 0.248 0.000 2.746 304 T HA -0.175 4.175 4.350 -0.000 0.000 0.267 304 T C 1.790 176.713 174.700 0.370 0.000 1.039 304 T CA 1.453 63.730 62.100 0.296 0.000 1.142 304 T CB -0.451 68.620 68.868 0.338 0.000 0.866 304 T HN 0.138 nan 8.240 nan 0.000 0.444 305 F N 0.895 120.943 119.950 0.164 0.000 2.186 305 F HA -0.087 4.440 4.527 -0.000 0.000 0.299 305 F C 2.851 178.728 175.800 0.129 0.000 1.090 305 F CA 0.675 58.789 58.000 0.191 0.000 1.307 305 F CB -0.156 38.953 39.000 0.182 0.000 1.019 305 F HN 0.077 nan 8.300 nan 0.000 0.489 306 Q N 0.442 120.411 119.800 0.281 0.000 2.079 306 Q HA -0.125 4.215 4.340 -0.000 0.000 0.200 306 Q C 2.121 178.190 176.000 0.115 0.000 0.974 306 Q CA 1.430 57.332 55.803 0.165 0.000 0.840 306 Q CB -0.376 28.437 28.738 0.124 0.000 0.898 306 Q HN 0.235 nan 8.270 nan 0.000 0.430 307 V N 0.374 120.361 119.914 0.123 0.000 2.343 307 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 307 V C 2.358 178.480 176.094 0.047 0.000 1.051 307 V CA 2.185 64.535 62.300 0.085 0.000 1.036 307 V CB -0.846 31.041 31.823 0.107 0.000 0.654 307 V HN 0.584 nan 8.190 nan 0.000 0.451 308 H N 0.730 119.773 119.070 -0.044 0.000 2.352 308 H HA -0.140 4.416 4.556 -0.000 0.000 0.299 308 H C 2.591 177.876 175.328 -0.070 0.000 1.097 308 H CA 2.033 58.012 56.048 -0.115 0.000 1.311 308 H CB 0.163 29.637 29.762 -0.480 0.000 1.377 308 H HN 0.361 nan 8.280 nan 0.000 0.504 309 R N -0.165 120.358 120.500 0.039 0.000 2.092 309 R HA -0.058 4.281 4.340 -0.000 0.000 0.231 309 R C 2.671 178.951 176.300 -0.033 0.000 1.119 309 R CA 1.174 57.290 56.100 0.027 0.000 0.970 309 R CB -0.040 30.306 30.300 0.077 0.000 0.864 309 R HN 0.340 nan 8.270 nan 0.000 0.440 310 I N 0.827 121.373 120.570 -0.041 0.000 2.226 310 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 310 I C 2.120 178.160 176.117 -0.129 0.000 1.100 310 I CA 1.322 62.585 61.300 -0.061 0.000 1.374 310 I CB -0.141 37.836 38.000 -0.039 0.000 1.057 310 I HN 0.152 nan 8.210 nan 0.000 0.413 311 L N -0.583 120.498 121.223 -0.236 0.000 2.095 311 L HA -0.135 4.205 4.340 -0.000 0.000 0.204 311 L C 2.145 178.670 176.870 -0.574 0.000 1.080 311 L CA 1.071 55.646 54.840 -0.442 0.000 0.759 311 L CB -0.517 41.111 42.059 -0.717 0.000 0.914 311 L HN 0.379 nan 8.230 nan 0.000 0.439 312 H N -1.238 117.689 119.070 -0.238 0.000 2.874 312 H HA 0.214 4.770 4.556 -0.000 0.000 0.264 312 H C 0.609 175.869 175.328 -0.114 0.000 1.007 312 H CA 0.247 56.168 56.048 -0.212 0.000 1.207 312 H CB 0.857 30.394 29.762 -0.375 0.000 1.487 312 H HN 0.398 nan 8.280 nan 0.000 0.505 313 E N 0.703 120.902 120.200 -0.001 0.000 2.693 313 E HA 0.040 4.390 4.350 -0.000 0.000 0.214 313 E C -0.433 176.167 176.600 0.001 0.000 0.990 313 E CA -0.093 56.318 56.400 0.018 0.000 1.047 313 E CB 0.782 30.505 29.700 0.039 0.000 1.039 313 E HN 0.093 nan 8.360 nan 0.000 0.475 314 D N 0.916 121.304 120.400 -0.021 0.000 2.983 314 D HA -0.198 4.442 4.640 -0.000 0.000 0.225 314 D C -0.573 175.717 176.300 -0.017 0.000 1.174 314 D CA 0.259 54.245 54.000 -0.023 0.000 0.831 314 D CB -0.917 39.876 40.800 -0.011 0.000 1.104 314 D HN 0.176 nan 8.370 nan 0.000 0.421 315 L N 1.241 122.456 121.223 -0.014 0.000 2.513 315 L HA 0.206 4.546 4.340 -0.000 0.000 0.272 315 L C 0.308 177.169 176.870 -0.014 0.000 1.187 315 L CA 0.126 54.964 54.840 -0.004 0.000 0.895 315 L CB 0.516 42.580 42.059 0.008 0.000 1.147 315 L HN 0.129 nan 8.230 nan 0.000 0.483 316 D N 6.609 127.003 120.400 -0.010 0.000 2.450 316 D HA 0.067 4.707 4.640 -0.000 0.000 0.247 316 D C -1.774 174.516 176.300 -0.016 0.000 1.162 316 D CA -0.970 53.020 54.000 -0.016 0.000 0.879 316 D CB 1.200 41.994 40.800 -0.010 0.000 1.163 316 D HN 0.415 nan 8.370 nan 0.000 0.472 317 P HA -0.197 nan 4.420 nan 0.000 0.215 317 P C 1.187 178.477 177.300 -0.017 0.000 1.157 317 P CA 1.256 64.339 63.100 -0.028 0.000 0.868 317 P CB 0.072 31.743 31.700 -0.048 0.000 0.788 318 Q N -0.186 119.605 119.800 -0.016 0.000 2.061 318 Q HA -0.276 4.064 4.340 -0.000 0.000 0.204 318 Q C 2.425 178.424 176.000 -0.003 0.000 0.984 318 Q CA 1.737 57.535 55.803 -0.010 0.000 0.846 318 Q CB -0.458 28.273 28.738 -0.010 0.000 0.902 318 Q HN 0.204 nan 8.270 nan 0.000 0.421 319 Q N -0.471 119.328 119.800 -0.001 0.000 2.084 319 Q HA -0.208 4.132 4.340 -0.000 0.000 0.202 319 Q C 1.915 177.922 176.000 0.011 0.000 0.978 319 Q CA 1.476 57.282 55.803 0.005 0.000 0.844 319 Q CB -0.241 28.501 28.738 0.006 0.000 0.898 319 Q HN 0.487 nan 8.270 nan 0.000 0.426 320 A N 0.106 122.933 122.820 0.011 0.000 1.877 320 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 320 A C 2.184 179.782 177.584 0.023 0.000 1.186 320 A CA 1.690 53.739 52.037 0.021 0.000 0.620 320 A CB -0.703 18.309 19.000 0.020 0.000 0.822 320 A HN 0.315 nan 8.150 nan 0.000 0.443 321 V N 0.015 119.937 119.914 0.014 0.000 2.548 321 V HA -0.254 3.866 4.120 -0.000 0.000 0.249 321 V C 2.651 178.754 176.094 0.014 0.000 1.055 321 V CA 2.043 64.352 62.300 0.015 0.000 1.065 321 V CB -0.769 31.058 31.823 0.008 0.000 0.681 321 V HN 0.789 nan 8.190 nan 0.000 0.462 322 Q N 0.384 120.190 119.800 0.011 0.000 2.084 322 Q HA -0.261 4.079 4.340 -0.000 0.000 0.202 322 Q C 2.176 178.184 176.000 0.013 0.000 0.978 322 Q CA 2.109 57.918 55.803 0.010 0.000 0.844 322 Q CB -0.090 28.652 28.738 0.007 0.000 0.898 322 Q HN 0.721 nan 8.270 nan 0.000 0.426 323 E N 0.228 120.438 120.200 0.017 0.000 2.110 323 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 323 E C 2.124 178.737 176.600 0.022 0.000 0.988 323 E CA 1.115 57.528 56.400 0.020 0.000 0.804 323 E CB -0.025 29.691 29.700 0.027 0.000 0.745 323 E HN 0.401 nan 8.360 nan 0.000 0.458 324 L N 0.445 121.683 121.223 0.025 0.000 2.056 324 L HA -0.177 4.163 4.340 -0.000 0.000 0.207 324 L C 2.401 179.281 176.870 0.018 0.000 1.078 324 L CA 0.900 55.755 54.840 0.025 0.000 0.749 324 L CB -0.269 41.809 42.059 0.032 0.000 0.901 324 L HN 0.175 nan 8.230 nan 0.000 0.433 325 L N -0.615 120.617 121.223 0.015 0.000 2.109 325 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 325 L C 0.919 177.795 176.870 0.009 0.000 1.086 325 L CA 0.774 55.621 54.840 0.011 0.000 0.760 325 L CB -0.194 41.870 42.059 0.010 0.000 0.910 325 L HN 0.212 nan 8.230 nan 0.000 0.437 326 E N 1.329 121.535 120.200 0.009 0.000 2.110 326 E HA 0.081 4.431 4.350 -0.000 0.000 0.300 326 E C 0.063 176.667 176.600 0.007 0.000 1.278 326 E CA -0.162 56.242 56.400 0.007 0.000 1.365 326 E CB 0.159 29.863 29.700 0.007 0.000 1.283 326 E HN 0.181 nan 8.360 nan 0.000 0.490 327 R N 0.714 121.217 120.500 0.006 0.000 2.532 327 R HA 0.336 4.676 4.340 -0.000 0.000 0.272 327 R C -0.200 176.101 176.300 0.002 0.000 1.032 327 R CA -0.238 55.865 56.100 0.004 0.000 1.089 327 R CB 1.123 31.425 30.300 0.004 0.000 1.098 327 R HN 0.170 nan 8.270 nan 0.000 0.526 328 S N 0.000 115.700 115.700 0.000 0.000 2.498 328 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 328 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 328 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 328 S HN 0.000 nan 8.310 nan 0.000 0.517