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 1edh_1_A DATA FIRST_RESID 3 DATA SEQUENCE VIPPISCPEN EKGEFPKNLV QIKSNRDKET KVFYSITGQG ADKPPVGVFI DATA SEQUENCE IERETGWLKV TQPLDREAIA KYILYSHAVS SNGEAVEDPM EIVITVTDQN DATA SEQUENCE DNRPEFTQEV FEGSVAEGAV PGTSVMKVSA TDADDDVNTY NAAIAYTIVS DATA SEQUENCE QDPELPHKNM FTVNRDTGVI SVLTSGLDRE SYPTYTLVVQ AADLQGEGLS DATA SEQUENCE TTAKAVITVK D 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 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.059 176.094 -0.058 0.000 1.182 3 V CA 0.000 62.275 62.300 -0.042 0.000 1.235 3 V CB 0.000 31.800 31.823 -0.038 0.000 1.184 4 I N 3.103 123.631 120.570 -0.070 0.000 2.433 4 I HA 0.884 5.051 4.170 -0.006 0.000 0.292 4 I C -2.155 173.916 176.117 -0.077 0.000 1.001 4 I CA -1.965 59.285 61.300 -0.084 0.000 1.119 4 I CB 1.912 39.850 38.000 -0.103 0.000 1.289 4 I HN 0.940 nan 8.210 nan 0.000 0.438 5 P HA 0.485 nan 4.420 nan 0.000 0.279 5 P C -2.806 174.456 177.300 -0.063 0.000 1.276 5 P CA -1.402 61.663 63.100 -0.058 0.000 0.801 5 P CB -0.367 31.305 31.700 -0.047 0.000 1.127 6 P HA 0.264 nan 4.420 nan 0.000 0.269 6 P C -0.419 176.857 177.300 -0.041 0.000 1.215 6 P CA 0.376 63.446 63.100 -0.050 0.000 0.780 6 P CB 0.320 31.998 31.700 -0.036 0.000 0.898 7 I N 0.696 121.240 120.570 -0.042 0.000 2.646 7 I HA 0.372 4.538 4.170 -0.006 0.000 0.299 7 I C -0.113 176.005 176.117 0.003 0.000 1.036 7 I CA -0.422 60.864 61.300 -0.024 0.000 1.074 7 I CB 2.164 40.135 38.000 -0.048 0.000 1.258 7 I HN 0.197 nan 8.210 nan 0.000 0.430 8 S N 3.096 118.813 115.700 0.029 0.000 2.548 8 S HA 0.595 5.061 4.470 -0.006 0.000 0.286 8 S C -1.405 173.245 174.600 0.082 0.000 1.098 8 S CA -0.589 57.643 58.200 0.053 0.000 0.930 8 S CB 2.145 65.369 63.200 0.040 0.000 1.070 8 S HN 0.721 nan 8.310 nan 0.000 0.480 9 C N 3.701 123.068 119.300 0.112 0.000 2.642 9 C HA 0.661 5.118 4.460 -0.006 0.000 0.344 9 C C -3.066 171.998 174.990 0.123 0.000 1.110 9 C CA -1.798 57.300 59.018 0.134 0.000 1.298 9 C CB 0.947 28.806 27.740 0.200 0.000 1.827 9 C HN 0.607 nan 8.230 nan 0.000 0.467 10 P HA 0.240 nan 4.420 nan 0.000 0.275 10 P C -0.669 176.691 177.300 0.099 0.000 1.227 10 P CA 0.198 63.349 63.100 0.085 0.000 0.781 10 P CB 0.518 32.258 31.700 0.066 0.000 0.906 11 E N 2.375 122.627 120.200 0.088 0.000 2.392 11 E HA 0.101 4.448 4.350 -0.006 0.000 0.256 11 E C -0.152 176.495 176.600 0.078 0.000 1.145 11 E CA -0.597 55.855 56.400 0.087 0.000 0.929 11 E CB -0.144 29.598 29.700 0.069 0.000 0.998 11 E HN 0.245 nan 8.360 nan 0.000 0.442 12 N N 0.070 118.815 118.700 0.076 0.000 2.741 12 N HA -0.156 4.580 4.740 -0.006 0.000 0.250 12 N C -1.055 174.516 175.510 0.101 0.000 1.115 12 N CA 1.150 54.245 53.050 0.074 0.000 0.724 12 N CB -1.208 37.311 38.487 0.052 0.000 1.090 12 N HN 0.610 nan 8.380 nan 0.000 0.558 13 E N 0.983 121.271 120.200 0.146 0.000 2.414 13 E HA 0.054 4.400 4.350 -0.006 0.000 0.263 13 E C 1.010 177.731 176.600 0.202 0.000 1.000 13 E CA 0.421 56.913 56.400 0.153 0.000 0.914 13 E CB 0.856 30.662 29.700 0.178 0.000 0.948 13 E HN 0.495 nan 8.360 nan 0.000 0.444 14 K N 0.337 120.789 120.400 0.087 0.000 2.303 14 K HA 0.769 5.086 4.320 -0.006 0.000 0.233 14 K C 0.388 176.952 176.600 -0.059 0.000 1.046 14 K CA -0.353 55.983 56.287 0.082 0.000 0.895 14 K CB 1.606 34.137 32.500 0.052 0.000 1.220 14 K HN 0.554 nan 8.250 nan 0.000 0.470 15 G N 0.088 108.857 108.800 -0.052 0.000 2.384 15 G HA2 -0.118 3.838 3.960 -0.006 0.000 0.204 15 G HA3 -0.118 3.838 3.960 -0.006 0.000 0.204 15 G C -1.469 173.315 174.900 -0.193 0.000 1.237 15 G CA -0.716 44.298 45.100 -0.144 0.000 1.060 15 G HN 0.663 nan 8.290 nan 0.000 0.514 16 E N -0.498 119.550 120.200 -0.254 0.000 2.266 16 E HA 0.614 4.960 4.350 -0.006 0.000 0.277 16 E C -0.949 175.412 176.600 -0.398 0.000 1.018 16 E CA -0.188 56.097 56.400 -0.191 0.000 0.840 16 E CB 1.230 30.862 29.700 -0.113 0.000 1.082 16 E HN 0.281 nan 8.360 nan 0.000 0.395 17 F N 1.739 121.668 119.950 -0.035 0.000 2.579 17 F HA 0.376 4.899 4.527 -0.007 0.000 0.324 17 F C -1.584 174.192 175.800 -0.040 0.000 1.058 17 F CA -1.805 56.170 58.000 -0.041 0.000 0.944 17 F CB 0.967 39.939 39.000 -0.046 0.000 1.245 17 F HN 0.351 nan 8.300 nan 0.000 0.477 18 P HA 0.345 nan 4.420 nan 0.000 0.275 18 P C -1.709 175.613 177.300 0.037 0.000 1.266 18 P CA -0.583 62.628 63.100 0.185 0.000 0.793 18 P CB 1.124 32.887 31.700 0.106 0.000 1.074 19 K N 0.889 121.324 120.400 0.058 0.000 2.378 19 K HA 0.347 4.663 4.320 -0.006 0.000 0.252 19 K C -0.370 176.246 176.600 0.027 0.000 0.931 19 K CA -0.810 55.452 56.287 -0.042 0.000 0.794 19 K CB 1.306 33.745 32.500 -0.102 0.000 1.181 19 K HN 0.271 nan 8.250 nan 0.000 0.425 20 N N 2.188 120.869 118.700 -0.032 0.000 2.492 20 N HA 0.071 4.807 4.740 -0.006 0.000 0.262 20 N C 0.415 176.034 175.510 0.181 0.000 1.202 20 N CA 0.218 53.291 53.050 0.039 0.000 0.926 20 N CB 0.595 38.961 38.487 -0.202 0.000 1.078 20 N HN 0.488 nan 8.380 nan 0.000 0.454 21 L N 1.143 122.544 121.223 0.295 0.000 2.488 21 L HA 0.418 4.754 4.340 -0.006 0.000 0.186 21 L C 0.347 177.350 176.870 0.222 0.000 1.124 21 L CA 0.217 55.190 54.840 0.221 0.000 0.838 21 L CB 0.122 42.288 42.059 0.179 0.000 1.107 21 L HN 0.278 nan 8.230 nan 0.000 0.494 22 V N -0.678 119.349 119.914 0.188 0.000 3.225 22 V HA 0.252 4.369 4.120 -0.006 0.000 0.293 22 V C -1.797 174.029 176.094 -0.446 0.000 1.405 22 V CA -0.551 61.706 62.300 -0.073 0.000 1.038 22 V CB 2.342 34.106 31.823 -0.097 0.000 1.123 22 V HN 0.309 nan 8.190 nan 0.000 0.447 23 Q N 3.980 123.251 119.800 -0.882 0.000 2.340 23 Q HA 0.513 4.849 4.340 -0.006 0.000 0.259 23 Q C -1.014 174.608 176.000 -0.631 0.000 0.964 23 Q CA -0.702 54.418 55.803 -1.138 0.000 0.900 23 Q CB 1.263 28.996 28.738 -1.674 0.000 1.228 23 Q HN 0.655 nan 8.270 nan 0.000 0.449 24 I N 3.755 123.998 120.570 -0.545 0.000 2.474 24 I HA 0.324 4.490 4.170 -0.006 0.000 0.287 24 I C -0.018 175.750 176.117 -0.582 0.000 1.048 24 I CA 0.171 61.200 61.300 -0.452 0.000 1.383 24 I CB 0.897 38.662 38.000 -0.391 0.000 1.412 24 I HN 0.646 nan 8.210 nan 0.000 0.531 25 K N 3.429 123.616 120.400 -0.356 0.000 2.525 25 K HA 0.415 4.731 4.320 -0.006 0.000 0.254 25 K C -1.273 175.331 176.600 0.007 0.000 0.934 25 K CA -0.356 55.798 56.287 -0.223 0.000 0.802 25 K CB 2.031 34.424 32.500 -0.179 0.000 1.295 25 K HN 0.615 nan 8.250 nan 0.000 0.433 26 S N 2.242 118.062 115.700 0.199 0.000 2.475 26 S HA 0.231 4.697 4.470 -0.006 0.000 0.298 26 S C 0.372 175.019 174.600 0.079 0.000 1.119 26 S CA -0.565 57.732 58.200 0.162 0.000 1.085 26 S CB 0.966 64.286 63.200 0.201 0.000 1.028 26 S HN 0.717 nan 8.310 nan 0.000 0.489 27 N N 3.237 121.959 118.700 0.038 0.000 2.223 27 N HA -0.055 4.682 4.740 -0.006 0.000 0.185 27 N C 1.337 176.855 175.510 0.015 0.000 1.016 27 N CA 0.951 54.012 53.050 0.017 0.000 0.863 27 N CB -0.169 38.323 38.487 0.008 0.000 0.983 27 N HN 0.489 nan 8.380 nan 0.000 0.429 28 R N 0.876 121.385 120.500 0.015 0.000 2.341 28 R HA -0.039 4.297 4.340 -0.006 0.000 0.213 28 R C 1.227 177.523 176.300 -0.005 0.000 1.082 28 R CA 0.458 56.560 56.100 0.002 0.000 1.017 28 R CB -0.465 29.832 30.300 -0.005 0.000 0.860 28 R HN 0.366 nan 8.270 nan 0.000 0.473 29 D N 0.383 120.787 120.400 0.006 0.000 2.221 29 D HA -0.207 4.429 4.640 -0.006 0.000 0.204 29 D C 1.431 177.725 176.300 -0.009 0.000 0.982 29 D CA 0.996 54.995 54.000 -0.002 0.000 0.857 29 D CB 0.226 41.045 40.800 0.032 0.000 0.934 29 D HN 0.220 nan 8.370 nan 0.000 0.475 30 K N 0.155 120.553 120.400 -0.003 0.000 2.366 30 K HA -0.055 4.262 4.320 -0.006 0.000 0.198 30 K C 1.559 178.156 176.600 -0.005 0.000 1.044 30 K CA 0.655 56.940 56.287 -0.004 0.000 0.973 30 K CB 0.396 32.895 32.500 -0.002 0.000 0.767 30 K HN -0.082 nan 8.250 nan 0.000 0.475 31 E N -0.267 119.929 120.200 -0.006 0.000 2.431 31 E HA 0.040 4.386 4.350 -0.006 0.000 0.200 31 E C 0.040 176.637 176.600 -0.005 0.000 0.995 31 E CA 0.390 56.787 56.400 -0.004 0.000 0.915 31 E CB 1.296 30.994 29.700 -0.002 0.000 0.930 31 E HN 0.161 nan 8.360 nan 0.000 0.496 32 T N -0.537 114.009 114.554 -0.013 0.000 2.802 32 T HA 0.235 4.582 4.350 -0.006 0.000 0.311 32 T C -1.585 173.090 174.700 -0.043 0.000 1.405 32 T CA -0.749 61.342 62.100 -0.015 0.000 1.016 32 T CB 1.637 70.502 68.868 -0.006 0.000 1.352 32 T HN -0.146 nan 8.240 nan 0.000 0.498 33 K N 2.605 122.977 120.400 -0.048 0.000 2.339 33 K HA 0.589 4.906 4.320 -0.006 0.000 0.286 33 K C -0.909 175.572 176.600 -0.197 0.000 1.050 33 K CA -0.447 55.758 56.287 -0.137 0.000 0.956 33 K CB 0.402 32.840 32.500 -0.103 0.000 0.990 33 K HN 0.414 nan 8.250 nan 0.000 0.475 34 V N 5.421 125.130 119.914 -0.341 0.000 2.628 34 V HA 0.458 4.574 4.120 -0.006 0.000 0.306 34 V C -0.807 174.870 176.094 -0.695 0.000 1.045 34 V CA -0.823 61.235 62.300 -0.403 0.000 0.905 34 V CB 1.253 32.822 31.823 -0.423 0.000 0.997 34 V HN 0.590 nan 8.190 nan 0.000 0.436 35 F N 2.908 122.643 119.950 -0.358 0.000 2.482 35 F HA 0.648 5.172 4.527 -0.006 0.000 0.331 35 F C -0.359 175.238 175.800 -0.338 0.000 1.115 35 F CA -0.588 57.270 58.000 -0.236 0.000 0.955 35 F CB 1.412 40.360 39.000 -0.087 0.000 1.136 35 F HN 0.352 nan 8.300 nan 0.000 0.452 36 Y N 0.900 121.311 120.300 0.185 0.000 2.387 36 Y HA 0.675 5.221 4.550 -0.006 0.000 0.330 36 Y C 0.290 176.284 175.900 0.157 0.000 1.133 36 Y CA -0.512 57.675 58.100 0.145 0.000 1.152 36 Y CB 1.904 40.414 38.460 0.083 0.000 1.215 36 Y HN 0.474 nan 8.280 nan 0.000 0.466 37 S N 2.470 118.363 115.700 0.321 0.000 2.607 37 S HA 0.753 5.219 4.470 -0.006 0.000 0.273 37 S C -1.264 173.516 174.600 0.300 0.000 1.148 37 S CA -0.873 57.471 58.200 0.239 0.000 0.833 37 S CB 1.793 65.071 63.200 0.130 0.000 1.130 37 S HN 0.574 nan 8.310 nan 0.000 0.470 38 I N -0.437 120.276 120.570 0.239 0.000 2.730 38 I HA 0.861 5.028 4.170 -0.006 0.000 0.298 38 I C -0.544 175.710 176.117 0.229 0.000 1.089 38 I CA -0.696 60.761 61.300 0.261 0.000 1.041 38 I CB 2.343 40.446 38.000 0.170 0.000 1.235 38 I HN 0.664 nan 8.210 nan 0.000 0.423 39 T N 0.737 115.465 114.554 0.291 0.000 2.916 39 T HA 0.970 5.316 4.350 -0.006 0.000 0.292 39 T C 0.007 174.848 174.700 0.235 0.000 1.064 39 T CA -0.464 61.778 62.100 0.237 0.000 1.011 39 T CB 1.631 70.660 68.868 0.268 0.000 1.152 39 T HN 1.934 nan 8.240 nan 0.000 0.510 40 G N 0.409 109.324 108.800 0.190 0.000 2.392 40 G HA2 0.115 4.071 3.960 -0.006 0.000 0.677 40 G HA3 0.115 4.071 3.960 -0.006 0.000 0.677 40 G C -1.347 173.657 174.900 0.173 0.000 1.334 40 G CA -1.180 44.035 45.100 0.191 0.000 0.961 40 G HN 0.915 nan 8.290 nan 0.000 0.616 41 Q N 0.160 120.070 119.800 0.183 0.000 2.271 41 Q HA 0.424 4.760 4.340 -0.006 0.000 0.273 41 Q C 1.298 177.483 176.000 0.308 0.000 1.051 41 Q CA 1.241 57.165 55.803 0.201 0.000 0.901 41 Q CB 0.970 29.812 28.738 0.173 0.000 1.174 41 Q HN 2.298 nan 8.270 nan 0.000 0.385 42 G N 1.259 110.219 108.800 0.267 0.000 2.231 42 G HA2 -0.236 3.720 3.960 -0.006 0.000 0.206 42 G HA3 -0.236 3.720 3.960 -0.006 0.000 0.206 42 G C 0.344 175.366 174.900 0.204 0.000 0.996 42 G CA 0.144 45.407 45.100 0.270 0.000 0.645 42 G HN 0.718 nan 8.290 nan 0.000 0.498 43 A N 0.724 123.651 122.820 0.178 0.000 2.195 43 A HA 0.578 4.894 4.320 -0.006 0.000 0.212 43 A C 1.648 179.295 177.584 0.104 0.000 2.368 43 A CA 1.479 53.605 52.037 0.148 0.000 1.424 43 A CB -0.282 18.812 19.000 0.156 0.000 1.095 43 A HN 0.555 nan 8.150 nan 0.000 0.516 44 D N 0.060 120.520 120.400 0.100 0.000 2.354 44 D HA 0.116 4.752 4.640 -0.006 0.000 0.209 44 D C 0.266 176.605 176.300 0.066 0.000 1.015 44 D CA 0.418 54.460 54.000 0.070 0.000 0.867 44 D CB 0.084 40.919 40.800 0.057 0.000 0.933 44 D HN 0.331 nan 8.370 nan 0.000 0.520 45 K N 0.768 121.219 120.400 0.085 0.000 2.203 45 K HA 0.446 4.763 4.320 -0.006 0.000 0.251 45 K C -2.777 173.875 176.600 0.088 0.000 0.944 45 K CA -2.333 54.001 56.287 0.078 0.000 0.829 45 K CB 1.927 34.478 32.500 0.084 0.000 1.125 45 K HN -0.192 nan 8.250 nan 0.000 0.430 46 P HA -0.062 nan 4.420 nan 0.000 0.260 46 P C -2.391 174.970 177.300 0.101 0.000 1.172 46 P CA -0.507 62.635 63.100 0.069 0.000 0.760 46 P CB -0.183 31.546 31.700 0.049 0.000 0.773 47 P HA 0.028 nan 4.420 nan 0.000 0.276 47 P C -0.470 176.871 177.300 0.070 0.000 1.253 47 P CA 0.142 63.292 63.100 0.083 0.000 0.766 47 P CB 0.496 32.252 31.700 0.093 0.000 0.845 48 V N 3.531 123.469 119.914 0.041 0.000 2.637 48 V HA 0.282 4.399 4.120 -0.006 0.000 0.296 48 V C 1.779 177.875 176.094 0.004 0.000 1.046 48 V CA 1.300 63.620 62.300 0.033 0.000 1.066 48 V CB -0.018 31.821 31.823 0.026 0.000 0.968 48 V HN 1.009 nan 8.190 nan 0.000 0.483 49 G N 3.541 112.348 108.800 0.012 0.000 2.166 49 G HA2 -0.245 3.711 3.960 -0.006 0.000 0.260 49 G HA3 -0.245 3.711 3.960 -0.006 0.000 0.260 49 G C 0.619 175.459 174.900 -0.101 0.000 0.986 49 G CA 0.396 45.485 45.100 -0.018 0.000 0.683 49 G HN 0.672 nan 8.290 nan 0.000 0.527 50 V N -1.225 118.590 119.914 -0.166 0.000 2.490 50 V HA 0.152 4.269 4.120 -0.006 0.000 0.250 50 V C 1.164 176.832 176.094 -0.710 0.000 1.061 50 V CA 1.812 63.844 62.300 -0.446 0.000 1.064 50 V CB -0.393 31.112 31.823 -0.531 0.000 0.670 50 V HN 0.354 nan 8.190 nan 0.000 0.461 51 F N -0.719 119.160 119.950 -0.119 0.000 2.532 51 F HA 0.730 5.253 4.527 -0.006 0.000 0.321 51 F C -0.086 175.704 175.800 -0.017 0.000 1.089 51 F CA -1.239 56.714 58.000 -0.079 0.000 0.926 51 F CB 1.656 40.583 39.000 -0.122 0.000 1.168 51 F HN -0.090 nan 8.300 nan 0.000 0.459 52 I N 0.474 121.160 120.570 0.194 0.000 3.191 52 I HA 0.754 4.921 4.170 -0.006 0.000 0.313 52 I C -1.806 174.408 176.117 0.162 0.000 1.193 52 I CA -1.080 60.307 61.300 0.145 0.000 0.968 52 I CB 2.931 40.990 38.000 0.098 0.000 1.262 52 I HN 0.623 nan 8.210 nan 0.000 0.456 53 I N 1.435 122.095 120.570 0.151 0.000 2.656 53 I HA 0.357 4.524 4.170 -0.006 0.000 0.292 53 I C -0.845 175.373 176.117 0.168 0.000 1.144 53 I CA -0.325 61.070 61.300 0.159 0.000 1.038 53 I CB 2.392 40.479 38.000 0.146 0.000 1.244 53 I HN 0.737 nan 8.210 nan 0.000 0.420 54 E N 6.508 126.818 120.200 0.184 0.000 2.299 54 E HA 0.098 4.444 4.350 -0.006 0.000 0.272 54 E C 0.840 177.570 176.600 0.216 0.000 1.043 54 E CA -0.254 56.257 56.400 0.185 0.000 0.895 54 E CB 0.846 30.665 29.700 0.199 0.000 1.011 54 E HN 0.517 nan 8.360 nan 0.000 0.432 55 R N 3.567 124.207 120.500 0.233 0.000 2.127 55 R HA -0.218 4.119 4.340 -0.006 0.000 0.238 55 R C 0.780 177.270 176.300 0.316 0.000 1.134 55 R CA 1.564 57.850 56.100 0.311 0.000 0.975 55 R CB -0.036 30.460 30.300 0.328 0.000 0.865 55 R HN 0.513 nan 8.270 nan 0.000 0.447 56 E N 0.421 120.749 120.200 0.214 0.000 2.201 56 E HA -0.038 4.309 4.350 -0.006 0.000 0.193 56 E C 1.909 178.594 176.600 0.142 0.000 0.957 56 E CA 1.248 57.708 56.400 0.099 0.000 0.858 56 E CB 0.342 30.064 29.700 0.036 0.000 0.816 56 E HN 0.570 nan 8.360 nan 0.000 0.475 57 T N -2.415 112.228 114.554 0.149 0.000 3.014 57 T HA 0.122 4.468 4.350 -0.006 0.000 0.263 57 T C 1.691 176.361 174.700 -0.050 0.000 1.078 57 T CA 0.743 62.920 62.100 0.127 0.000 1.135 57 T CB 0.266 69.306 68.868 0.287 0.000 0.895 57 T HN 0.278 nan 8.240 nan 0.000 0.480 58 G N 0.321 109.066 108.800 -0.092 0.000 2.143 58 G HA2 -0.224 3.732 3.960 -0.006 0.000 0.249 58 G HA3 -0.224 3.732 3.960 -0.006 0.000 0.249 58 G C -0.167 174.545 174.900 -0.313 0.000 0.981 58 G CA -0.186 44.631 45.100 -0.471 0.000 0.665 58 G HN 0.615 nan 8.290 nan 0.000 0.528 59 W N 0.477 121.716 121.300 -0.102 0.000 2.356 59 W HA 0.611 5.268 4.660 -0.006 0.000 0.311 59 W C 0.908 177.415 176.519 -0.019 0.000 1.328 59 W CA -0.595 56.716 57.345 -0.057 0.000 1.251 59 W CB 0.580 30.025 29.460 -0.026 0.000 1.280 59 W HN 0.106 nan 8.180 nan 0.000 0.524 60 L N 5.545 126.898 121.223 0.216 0.000 2.305 60 L HA 0.400 4.737 4.340 -0.006 0.000 0.281 60 L C -0.275 176.756 176.870 0.268 0.000 1.085 60 L CA -0.132 54.815 54.840 0.178 0.000 0.813 60 L CB 0.606 42.704 42.059 0.065 0.000 1.157 60 L HN 0.462 nan 8.230 nan 0.000 0.436 61 K N 3.185 123.732 120.400 0.245 0.000 2.482 61 K HA 0.513 4.829 4.320 -0.006 0.000 0.257 61 K C -1.566 175.186 176.600 0.253 0.000 0.969 61 K CA -0.720 55.704 56.287 0.229 0.000 0.842 61 K CB 2.923 35.517 32.500 0.157 0.000 1.359 61 K HN 0.300 nan 8.250 nan 0.000 0.441 62 V N 1.648 121.679 119.914 0.196 0.000 2.459 62 V HA 0.252 4.369 4.120 -0.006 0.000 0.295 62 V C 0.616 176.745 176.094 0.058 0.000 1.029 62 V CA -0.072 62.233 62.300 0.008 0.000 0.874 62 V CB 1.474 33.332 31.823 0.057 0.000 0.985 62 V HN 1.001 nan 8.190 nan 0.000 0.438 63 T N 2.604 117.074 114.554 -0.139 0.000 3.086 63 T HA 0.297 4.644 4.350 -0.006 0.000 0.250 63 T C 0.266 174.682 174.700 -0.474 0.000 1.074 63 T CA 0.487 62.519 62.100 -0.112 0.000 0.988 63 T CB -0.158 68.632 68.868 -0.130 0.000 0.988 63 T HN 0.901 nan 8.240 nan 0.000 0.530 64 Q N -0.670 118.657 119.800 -0.787 0.000 2.630 64 Q HA 0.587 4.923 4.340 -0.006 0.000 0.295 64 Q C -3.484 171.961 176.000 -0.925 0.000 0.944 64 Q CA -2.408 52.658 55.803 -1.227 0.000 0.766 64 Q CB 0.555 28.935 28.738 -0.597 0.000 1.471 64 Q HN -0.079 nan 8.270 nan 0.000 0.416 65 P HA 0.178 nan 4.420 nan 0.000 0.271 65 P C -0.886 176.352 177.300 -0.102 0.000 1.218 65 P CA -0.031 62.987 63.100 -0.135 0.000 0.780 65 P CB 0.500 32.176 31.700 -0.041 0.000 0.901 66 L N 1.595 122.825 121.223 0.010 0.000 2.365 66 L HA 0.591 4.928 4.340 -0.006 0.000 0.267 66 L C 0.198 177.105 176.870 0.062 0.000 1.033 66 L CA -0.471 54.399 54.840 0.051 0.000 0.802 66 L CB 0.979 43.122 42.059 0.140 0.000 1.267 66 L HN 0.266 nan 8.230 nan 0.000 0.457 67 D N -0.242 120.205 120.400 0.078 0.000 2.476 67 D HA 0.196 4.832 4.640 -0.006 0.000 0.251 67 D C 0.488 176.817 176.300 0.048 0.000 1.291 67 D CA -0.455 53.576 54.000 0.050 0.000 0.939 67 D CB 1.412 42.230 40.800 0.030 0.000 1.221 67 D HN 0.369 nan 8.370 nan 0.000 0.567 68 R N 2.129 122.655 120.500 0.043 0.000 2.105 68 R HA -0.143 4.194 4.340 -0.006 0.000 0.239 68 R C 0.656 176.955 176.300 -0.000 0.000 1.135 68 R CA 1.419 57.534 56.100 0.025 0.000 0.967 68 R CB 0.368 30.683 30.300 0.025 0.000 0.861 68 R HN 0.330 nan 8.270 nan 0.000 0.442 69 E N -0.476 119.726 120.200 0.003 0.000 2.418 69 E HA -0.057 4.290 4.350 -0.006 0.000 0.197 69 E C 1.274 177.868 176.600 -0.011 0.000 1.026 69 E CA 0.970 57.366 56.400 -0.006 0.000 0.862 69 E CB 0.184 29.883 29.700 -0.001 0.000 0.799 69 E HN 0.422 nan 8.360 nan 0.000 0.518 70 A N -0.047 122.768 122.820 -0.008 0.000 1.887 70 A HA 0.291 4.607 4.320 -0.006 0.000 0.210 70 A C 0.712 178.271 177.584 -0.043 0.000 1.221 70 A CA 0.423 52.453 52.037 -0.012 0.000 0.635 70 A CB 0.547 19.551 19.000 0.007 0.000 0.881 70 A HN 0.135 nan 8.150 nan 0.000 0.456 71 I N -1.307 119.222 120.570 -0.069 0.000 2.534 71 I HA 0.389 4.556 4.170 -0.006 0.000 0.286 71 I C 0.463 176.462 176.117 -0.197 0.000 1.094 71 I CA -0.356 60.825 61.300 -0.199 0.000 1.055 71 I CB 2.234 40.004 38.000 -0.383 0.000 1.225 71 I HN 0.185 nan 8.210 nan 0.000 0.435 72 A N 5.446 128.167 122.820 -0.166 0.000 2.267 72 A HA 0.232 4.548 4.320 -0.006 0.000 0.213 72 A C 0.652 178.177 177.584 -0.099 0.000 1.192 72 A CA 0.585 52.567 52.037 -0.090 0.000 0.851 72 A CB 0.290 19.259 19.000 -0.053 0.000 0.881 72 A HN 0.638 nan 8.150 nan 0.000 0.494 73 K N -0.590 119.679 120.400 -0.218 0.000 2.561 73 K HA 0.498 4.814 4.320 -0.006 0.000 0.254 73 K C -2.224 174.229 176.600 -0.246 0.000 0.942 73 K CA -0.516 55.688 56.287 -0.139 0.000 0.818 73 K CB 1.172 33.628 32.500 -0.074 0.000 1.306 73 K HN 0.145 nan 8.250 nan 0.000 0.435 74 Y N 3.337 123.633 120.300 -0.005 0.000 2.393 74 Y HA 0.508 5.055 4.550 -0.005 0.000 0.341 74 Y C 0.029 175.876 175.900 -0.088 0.000 0.988 74 Y CA -0.850 57.238 58.100 -0.019 0.000 1.078 74 Y CB 1.808 40.255 38.460 -0.022 0.000 1.203 74 Y HN 0.321 nan 8.280 nan 0.000 0.453 75 I N 5.231 125.856 120.570 0.092 0.000 2.420 75 I HA 0.330 4.497 4.170 -0.006 0.000 0.282 75 I C -0.850 175.260 176.117 -0.012 0.000 1.019 75 I CA -0.214 61.074 61.300 -0.019 0.000 1.130 75 I CB 0.648 38.640 38.000 -0.012 0.000 1.262 75 I HN 0.427 nan 8.210 nan 0.000 0.454 76 L N 5.686 126.837 121.223 -0.119 0.000 2.335 76 L HA 0.577 4.913 4.340 -0.006 0.000 0.268 76 L C -1.321 175.423 176.870 -0.210 0.000 1.016 76 L CA -1.045 53.761 54.840 -0.058 0.000 0.805 76 L CB 1.591 43.599 42.059 -0.085 0.000 1.311 76 L HN 0.335 nan 8.230 nan 0.000 0.456 77 Y N -0.458 119.850 120.300 0.014 0.000 2.361 77 Y HA 0.277 4.823 4.550 -0.006 0.000 0.328 77 Y C 0.015 175.882 175.900 -0.055 0.000 1.044 77 Y CA -0.718 57.349 58.100 -0.055 0.000 1.085 77 Y CB 2.305 40.728 38.460 -0.062 0.000 1.194 77 Y HN 0.532 nan 8.280 nan 0.000 0.438 78 S N 2.841 118.547 115.700 0.011 0.000 2.616 78 S HA 0.623 5.089 4.470 -0.006 0.000 0.277 78 S C -0.947 173.600 174.600 -0.088 0.000 1.234 78 S CA -0.707 57.540 58.200 0.079 0.000 1.028 78 S CB 1.239 64.480 63.200 0.070 0.000 0.988 78 S HN 0.678 nan 8.310 nan 0.000 0.522 79 H N -0.275 118.894 119.070 0.165 0.000 2.768 79 H HA 0.675 5.228 4.556 -0.006 0.000 0.371 79 H C -0.964 174.430 175.328 0.110 0.000 1.151 79 H CA -0.921 55.200 56.048 0.122 0.000 1.165 79 H CB 2.169 31.983 29.762 0.086 0.000 1.722 79 H HN 0.906 nan 8.280 nan 0.000 0.543 80 A N 2.574 125.477 122.820 0.139 0.000 2.332 80 A HA 0.554 4.870 4.320 -0.006 0.000 0.300 80 A C -0.909 176.649 177.584 -0.044 0.000 1.153 80 A CA -0.537 51.456 52.037 -0.073 0.000 0.764 80 A CB 0.801 19.765 19.000 -0.060 0.000 1.174 80 A HN 0.324 nan 8.150 nan 0.000 0.467 81 V N 2.393 122.273 119.914 -0.056 0.000 2.604 81 V HA 0.586 4.703 4.120 -0.006 0.000 0.305 81 V C 0.603 176.725 176.094 0.047 0.000 1.043 81 V CA -0.429 61.878 62.300 0.012 0.000 0.888 81 V CB 2.039 33.884 31.823 0.036 0.000 0.995 81 V HN 1.080 nan 8.190 nan 0.000 0.429 82 S N 2.167 117.894 115.700 0.045 0.000 2.645 82 S HA 0.187 4.654 4.470 -0.006 0.000 0.266 82 S C 1.381 176.073 174.600 0.154 0.000 1.258 82 S CA 0.080 58.326 58.200 0.077 0.000 0.990 82 S CB 1.213 64.433 63.200 0.033 0.000 0.967 82 S HN 1.051 nan 8.310 nan 0.000 0.556 83 S N 0.915 116.739 115.700 0.207 0.000 2.465 83 S HA -0.207 4.259 4.470 -0.006 0.000 0.241 83 S C 1.326 175.967 174.600 0.069 0.000 1.000 83 S CA 1.093 59.416 58.200 0.204 0.000 0.964 83 S CB -1.013 62.328 63.200 0.235 0.000 0.763 83 S HN 0.918 nan 8.310 nan 0.000 0.512 84 N N 1.425 120.155 118.700 0.050 0.000 2.467 84 N HA 0.209 4.946 4.740 -0.006 0.000 0.184 84 N C 1.225 176.739 175.510 0.006 0.000 1.106 84 N CA 0.816 53.879 53.050 0.021 0.000 0.892 84 N CB -0.637 37.861 38.487 0.019 0.000 0.969 84 N HN 0.610 nan 8.380 nan 0.000 0.454 85 G N -1.043 107.761 108.800 0.007 0.000 2.159 85 G HA2 -0.206 3.751 3.960 -0.006 0.000 0.227 85 G HA3 -0.206 3.751 3.960 -0.006 0.000 0.227 85 G C -0.750 174.149 174.900 -0.001 0.000 0.986 85 G CA -0.083 45.011 45.100 -0.009 0.000 0.651 85 G HN 0.362 nan 8.290 nan 0.000 0.523 86 E N 0.287 120.492 120.200 0.009 0.000 2.166 86 E HA 0.652 4.998 4.350 -0.006 0.000 0.275 86 E C 0.514 177.123 176.600 0.014 0.000 0.941 86 E CA 0.025 56.431 56.400 0.009 0.000 0.784 86 E CB 1.587 31.292 29.700 0.008 0.000 1.115 86 E HN 0.792 nan 8.360 nan 0.000 0.399 87 A N 2.243 125.075 122.820 0.019 0.000 2.524 87 A HA 0.160 4.477 4.320 -0.006 0.000 0.250 87 A C 1.123 178.719 177.584 0.019 0.000 1.078 87 A CA -0.150 51.905 52.037 0.030 0.000 0.761 87 A CB -0.069 18.960 19.000 0.047 0.000 1.012 87 A HN 0.485 nan 8.150 nan 0.000 0.500 88 V N -0.947 118.974 119.914 0.011 0.000 3.647 88 V HA 0.346 4.462 4.120 -0.006 0.000 0.279 88 V C 0.175 176.277 176.094 0.013 0.000 1.314 88 V CA 0.289 62.592 62.300 0.005 0.000 1.125 88 V CB -0.784 31.033 31.823 -0.011 0.000 0.907 88 V HN 0.693 nan 8.190 nan 0.000 0.434 89 E N 0.049 120.263 120.200 0.023 0.000 2.412 89 E HA 0.421 4.768 4.350 -0.006 0.000 0.279 89 E C -1.652 174.965 176.600 0.028 0.000 0.984 89 E CA -0.580 55.837 56.400 0.027 0.000 0.788 89 E CB 2.047 31.771 29.700 0.040 0.000 1.277 89 E HN 0.235 nan 8.360 nan 0.000 0.455 90 D N 1.787 122.199 120.400 0.019 0.000 2.256 90 D HA 0.297 4.933 4.640 -0.006 0.000 0.250 90 D C -2.189 174.110 176.300 -0.002 0.000 1.093 90 D CA -1.326 52.682 54.000 0.013 0.000 0.882 90 D CB 0.740 41.548 40.800 0.014 0.000 1.185 90 D HN -0.069 nan 8.370 nan 0.000 0.437 91 P HA -0.054 nan 4.420 nan 0.000 0.260 91 P C -0.265 177.073 177.300 0.063 0.000 1.172 91 P CA 0.399 63.416 63.100 -0.138 0.000 0.760 91 P CB 0.366 31.909 31.700 -0.262 0.000 0.773 92 M N 2.784 122.399 119.600 0.023 0.000 2.180 92 M HA 0.195 4.671 4.480 -0.006 0.000 0.350 92 M C 0.184 176.402 176.300 -0.137 0.000 1.125 92 M CA -0.550 54.748 55.300 -0.002 0.000 1.031 92 M CB 0.867 33.445 32.600 -0.036 0.000 1.623 92 M HN 0.268 nan 8.290 nan 0.000 0.451 93 E N 5.110 125.132 120.200 -0.298 0.000 2.338 93 E HA 0.305 4.651 4.350 -0.006 0.000 0.272 93 E C -1.520 174.848 176.600 -0.387 0.000 1.029 93 E CA -0.179 55.801 56.400 -0.701 0.000 0.872 93 E CB 0.759 30.097 29.700 -0.604 0.000 1.015 93 E HN 0.710 nan 8.360 nan 0.000 0.417 94 I N 4.757 125.094 120.570 -0.388 0.000 2.439 94 I HA 0.201 4.368 4.170 -0.006 0.000 0.285 94 I C -0.843 175.141 176.117 -0.222 0.000 1.021 94 I CA -0.952 60.199 61.300 -0.248 0.000 1.091 94 I CB 1.897 39.766 38.000 -0.218 0.000 1.242 94 I HN 0.255 nan 8.210 nan 0.000 0.439 95 V N 7.524 127.339 119.914 -0.165 0.000 2.350 95 V HA 0.421 4.537 4.120 -0.006 0.000 0.276 95 V C 0.119 176.156 176.094 -0.095 0.000 1.028 95 V CA -0.330 61.901 62.300 -0.114 0.000 0.860 95 V CB 1.480 33.251 31.823 -0.085 0.000 0.990 95 V HN 0.476 nan 8.190 nan 0.000 0.453 96 I N 4.255 124.780 120.570 -0.075 0.000 2.355 96 I HA 0.333 4.499 4.170 -0.006 0.000 0.288 96 I C 0.241 176.408 176.117 0.083 0.000 0.999 96 I CA -0.086 61.186 61.300 -0.046 0.000 1.163 96 I CB 1.662 39.526 38.000 -0.228 0.000 1.316 96 I HN 0.472 nan 8.210 nan 0.000 0.454 97 T N 5.917 120.510 114.554 0.064 0.000 2.767 97 T HA 0.329 4.676 4.350 -0.006 0.000 0.288 97 T C 0.064 174.831 174.700 0.112 0.000 0.963 97 T CA -0.415 61.728 62.100 0.071 0.000 1.019 97 T CB 1.379 70.265 68.868 0.030 0.000 0.923 97 T HN 0.183 nan 8.240 nan 0.000 0.468 98 V N 5.114 125.102 119.914 0.124 0.000 2.385 98 V HA 0.324 4.441 4.120 -0.006 0.000 0.269 98 V C 1.051 177.192 176.094 0.078 0.000 1.043 98 V CA -0.900 61.482 62.300 0.137 0.000 0.906 98 V CB 0.482 32.399 31.823 0.156 0.000 0.995 98 V HN 1.060 nan 8.190 nan 0.000 0.467 99 T N 0.734 115.332 114.554 0.073 0.000 2.909 99 T HA 0.382 4.728 4.350 -0.006 0.000 0.289 99 T C -0.291 174.435 174.700 0.044 0.000 1.005 99 T CA -0.718 61.411 62.100 0.048 0.000 1.084 99 T CB 1.446 70.340 68.868 0.043 0.000 0.975 99 T HN 0.619 nan 8.240 nan 0.000 0.509 100 D N 0.854 121.271 120.400 0.029 0.000 2.341 100 D HA 0.252 4.889 4.640 -0.006 0.000 0.245 100 D C -0.290 176.027 176.300 0.028 0.000 1.106 100 D CA 0.024 54.039 54.000 0.024 0.000 0.905 100 D CB 0.628 41.434 40.800 0.009 0.000 1.202 100 D HN 0.368 nan 8.370 nan 0.000 0.426 101 Q N 1.574 121.390 119.800 0.027 0.000 2.394 101 Q HA 0.244 4.581 4.340 -0.006 0.000 0.273 101 Q C -0.924 175.089 176.000 0.021 0.000 1.089 101 Q CA -0.805 55.014 55.803 0.028 0.000 0.812 101 Q CB 1.658 30.415 28.738 0.031 0.000 1.353 101 Q HN 0.422 nan 8.270 nan 0.000 0.438 102 N N 2.384 121.097 118.700 0.021 0.000 2.819 102 N HA -0.036 4.700 4.740 -0.006 0.000 0.284 102 N C -0.400 175.117 175.510 0.012 0.000 1.196 102 N CA 0.148 53.207 53.050 0.015 0.000 1.114 102 N CB 0.148 38.645 38.487 0.017 0.000 1.437 102 N HN 0.395 nan 8.380 nan 0.000 0.518 103 D N -0.302 120.105 120.400 0.011 0.000 2.402 103 D HA 0.071 4.708 4.640 -0.006 0.000 0.216 103 D C -0.648 175.656 176.300 0.006 0.000 1.128 103 D CA -0.119 53.887 54.000 0.011 0.000 0.833 103 D CB -0.213 40.596 40.800 0.015 0.000 0.971 103 D HN 0.166 nan 8.370 nan 0.000 0.503 104 N N 0.982 119.683 118.700 0.001 0.000 2.352 104 N HA 0.261 4.997 4.740 -0.006 0.000 0.291 104 N C -0.516 174.987 175.510 -0.012 0.000 1.040 104 N CA -0.536 52.512 53.050 -0.004 0.000 0.864 104 N CB 2.368 40.852 38.487 -0.007 0.000 1.440 104 N HN -0.023 nan 8.380 nan 0.000 0.483 105 R N 1.426 121.920 120.500 -0.010 0.000 2.531 105 R HA 0.375 4.712 4.340 -0.006 0.000 0.273 105 R C -2.185 174.092 176.300 -0.040 0.000 1.070 105 R CA -1.279 54.810 56.100 -0.020 0.000 1.112 105 R CB 0.040 30.338 30.300 -0.003 0.000 1.049 105 R HN 0.251 nan 8.270 nan 0.000 0.508 106 P HA -0.032 nan 4.420 nan 0.000 0.271 106 P C -1.092 176.142 177.300 -0.109 0.000 1.233 106 P CA 0.009 63.030 63.100 -0.132 0.000 0.789 106 P CB 0.523 32.084 31.700 -0.232 0.000 0.951 107 E N 0.857 120.985 120.200 -0.119 0.000 2.281 107 E HA 0.295 4.642 4.350 -0.006 0.000 0.266 107 E C -1.112 175.486 176.600 -0.003 0.000 0.893 107 E CA -0.572 55.814 56.400 -0.023 0.000 0.798 107 E CB 0.461 30.173 29.700 0.020 0.000 1.245 107 E HN 0.133 nan 8.360 nan 0.000 0.410 108 F N 1.932 121.972 119.950 0.149 0.000 2.563 108 F HA -0.010 4.514 4.527 -0.004 0.000 0.363 108 F C 2.191 178.114 175.800 0.205 0.000 1.123 108 F CA 0.773 58.927 58.000 0.257 0.000 1.307 108 F CB 1.100 40.318 39.000 0.363 0.000 1.115 108 F HN 0.569 nan 8.300 nan 0.000 0.592 109 T N -0.832 114.003 114.554 0.469 0.000 2.929 109 T HA -0.062 4.285 4.350 -0.006 0.000 0.271 109 T C 0.382 175.102 174.700 0.032 0.000 1.085 109 T CA 0.933 63.173 62.100 0.233 0.000 1.125 109 T CB -0.214 68.805 68.868 0.251 0.000 0.874 109 T HN 0.633 nan 8.240 nan 0.000 0.494 110 Q N -0.763 118.952 119.800 -0.142 0.000 2.416 110 Q HA 0.406 4.743 4.340 -0.006 0.000 0.281 110 Q C 0.108 175.916 176.000 -0.320 0.000 1.067 110 Q CA -0.693 54.836 55.803 -0.457 0.000 0.809 110 Q CB 2.252 30.356 28.738 -1.057 0.000 1.418 110 Q HN 0.162 nan 8.270 nan 0.000 0.411 111 E N -0.124 119.952 120.200 -0.206 0.000 2.158 111 E HA 0.022 4.368 4.350 -0.006 0.000 0.191 111 E C -0.220 176.305 176.600 -0.126 0.000 0.982 111 E CA 0.686 57.030 56.400 -0.092 0.000 0.823 111 E CB 0.670 30.338 29.700 -0.053 0.000 0.766 111 E HN 0.157 nan 8.360 nan 0.000 0.468 112 V N 1.505 121.285 119.914 -0.224 0.000 2.569 112 V HA 0.264 4.381 4.120 -0.006 0.000 0.301 112 V C -1.009 174.940 176.094 -0.242 0.000 1.044 112 V CA -0.676 61.539 62.300 -0.142 0.000 0.874 112 V CB 1.053 32.826 31.823 -0.084 0.000 1.002 112 V HN 0.001 nan 8.190 nan 0.000 0.424 113 F N 2.161 122.059 119.950 -0.087 0.000 2.422 113 F HA 0.580 5.103 4.527 -0.006 0.000 0.333 113 F C 0.736 176.492 175.800 -0.074 0.000 1.095 113 F CA -0.433 57.524 58.000 -0.073 0.000 1.038 113 F CB 1.454 40.399 39.000 -0.092 0.000 1.156 113 F HN 0.424 nan 8.300 nan 0.000 0.483 114 E N 0.931 121.195 120.200 0.106 0.000 2.195 114 E HA 0.715 5.062 4.350 -0.006 0.000 0.271 114 E C -0.266 176.352 176.600 0.030 0.000 0.923 114 E CA -0.840 55.584 56.400 0.041 0.000 0.790 114 E CB 2.367 32.075 29.700 0.013 0.000 1.155 114 E HN 0.816 nan 8.360 nan 0.000 0.402 115 G N 0.408 109.205 108.800 -0.005 0.000 2.682 115 G HA2 0.604 4.560 3.960 -0.006 0.000 0.290 115 G HA3 0.604 4.560 3.960 -0.006 0.000 0.290 115 G C -1.217 173.672 174.900 -0.018 0.000 1.425 115 G CA -0.580 44.507 45.100 -0.021 0.000 0.807 115 G HN 0.489 nan 8.290 nan 0.000 0.482 116 S N -2.243 113.451 115.700 -0.009 0.000 2.570 116 S HA 0.838 5.305 4.470 -0.006 0.000 0.270 116 S C -1.545 173.074 174.600 0.031 0.000 1.149 116 S CA -0.752 57.459 58.200 0.017 0.000 0.837 116 S CB 1.857 65.071 63.200 0.024 0.000 1.124 116 S HN 1.937 nan 8.310 nan 0.000 0.465 117 V N 0.143 120.096 119.914 0.065 0.000 3.000 117 V HA 0.785 4.902 4.120 -0.006 0.000 0.300 117 V C -0.627 175.519 176.094 0.087 0.000 1.251 117 V CA -0.240 62.110 62.300 0.083 0.000 0.972 117 V CB 1.783 33.687 31.823 0.135 0.000 1.065 117 V HN 1.753 nan 8.190 nan 0.000 0.431 118 A N 3.608 126.468 122.820 0.067 0.000 2.409 118 A HA 0.478 4.794 4.320 -0.006 0.000 0.262 118 A C 1.032 178.653 177.584 0.063 0.000 1.113 118 A CA 0.410 52.480 52.037 0.056 0.000 0.790 118 A CB 0.363 19.387 19.000 0.039 0.000 1.046 118 A HN 1.267 nan 8.150 nan 0.000 0.496 119 E N 2.736 122.974 120.200 0.063 0.000 2.209 119 E HA -0.156 4.190 4.350 -0.006 0.000 0.196 119 E C 1.270 177.891 176.600 0.036 0.000 0.993 119 E CA 1.371 57.807 56.400 0.060 0.000 0.819 119 E CB -0.246 29.492 29.700 0.063 0.000 0.745 119 E HN 0.646 nan 8.360 nan 0.000 0.477 120 G N 0.969 109.787 108.800 0.029 0.000 2.920 120 G HA2 0.198 4.154 3.960 -0.006 0.000 0.208 120 G HA3 0.198 4.154 3.960 -0.006 0.000 0.208 120 G C 0.573 175.482 174.900 0.016 0.000 1.159 120 G CA 0.023 45.134 45.100 0.019 0.000 0.784 120 G HN 0.470 nan 8.290 nan 0.000 0.535 121 A N 0.713 123.546 122.820 0.022 0.000 2.580 121 A HA 0.366 4.683 4.320 -0.006 0.000 0.244 121 A C 0.947 178.536 177.584 0.008 0.000 1.045 121 A CA 0.246 52.296 52.037 0.021 0.000 0.761 121 A CB -0.175 18.846 19.000 0.036 0.000 0.962 121 A HN 1.115 nan 8.150 nan 0.000 0.512 122 V N 1.439 121.357 119.914 0.008 0.000 2.811 122 V HA 0.398 4.514 4.120 -0.006 0.000 0.302 122 V C -2.427 173.666 176.094 -0.003 0.000 1.063 122 V CA -1.964 60.336 62.300 0.001 0.000 1.088 122 V CB 0.226 32.051 31.823 0.003 0.000 0.982 122 V HN 0.710 nan 8.190 nan 0.000 0.485 123 P HA 0.350 nan 4.420 nan 0.000 0.264 123 P C 0.902 178.199 177.300 -0.005 0.000 1.193 123 P CA 1.636 64.726 63.100 -0.017 0.000 0.763 123 P CB 0.726 32.414 31.700 -0.021 0.000 0.810 124 G N 1.459 110.260 108.800 0.002 0.000 2.211 124 G HA2 -0.171 3.785 3.960 -0.006 0.000 0.201 124 G HA3 -0.171 3.785 3.960 -0.006 0.000 0.201 124 G C 0.237 175.145 174.900 0.015 0.000 0.997 124 G CA -0.329 44.776 45.100 0.008 0.000 0.652 124 G HN 0.548 nan 8.290 nan 0.000 0.500 125 T N 2.477 117.043 114.554 0.020 0.000 2.870 125 T HA 0.499 4.845 4.350 -0.006 0.000 0.300 125 T C 0.722 175.443 174.700 0.034 0.000 0.989 125 T CA 0.626 62.741 62.100 0.025 0.000 1.139 125 T CB 1.374 70.260 68.868 0.030 0.000 0.920 125 T HN 0.281 nan 8.240 nan 0.000 0.537 126 S N 2.085 117.798 115.700 0.022 0.000 2.564 126 S HA 0.218 4.685 4.470 -0.006 0.000 0.278 126 S C 1.161 175.771 174.600 0.017 0.000 1.333 126 S CA -0.816 57.392 58.200 0.014 0.000 1.048 126 S CB 1.016 64.216 63.200 0.001 0.000 0.900 126 S HN 0.539 nan 8.310 nan 0.000 0.505 127 V N 2.571 122.488 119.914 0.005 0.000 2.950 127 V HA 0.342 4.459 4.120 -0.006 0.000 0.231 127 V C 0.326 176.397 176.094 -0.038 0.000 1.205 127 V CA 0.613 62.909 62.300 -0.007 0.000 1.239 127 V CB -0.109 31.703 31.823 -0.017 0.000 1.050 127 V HN 0.910 nan 8.190 nan 0.000 0.498 128 M N -0.888 118.671 119.600 -0.068 0.000 3.331 128 M HA 0.595 5.072 4.480 -0.006 0.000 0.281 128 M C -1.442 174.789 176.300 -0.115 0.000 1.338 128 M CA -0.794 54.460 55.300 -0.077 0.000 0.827 128 M CB 2.453 35.002 32.600 -0.086 0.000 1.674 128 M HN -0.076 nan 8.290 nan 0.000 0.477 129 K N 1.511 121.832 120.400 -0.132 0.000 2.468 129 K HA 0.715 5.031 4.320 -0.006 0.000 0.252 129 K C -1.600 174.792 176.600 -0.347 0.000 0.932 129 K CA -0.764 55.398 56.287 -0.210 0.000 0.794 129 K CB 2.732 35.148 32.500 -0.140 0.000 1.241 129 K HN 0.781 nan 8.250 nan 0.000 0.428 130 V N -0.002 119.570 119.914 -0.569 0.000 2.881 130 V HA 0.837 4.953 4.120 -0.006 0.000 0.316 130 V C -0.802 174.949 176.094 -0.572 0.000 1.070 130 V CA -0.459 61.240 62.300 -1.001 0.000 0.976 130 V CB 1.540 32.738 31.823 -1.041 0.000 1.038 130 V HN 0.864 nan 8.190 nan 0.000 0.446 131 S N 1.171 116.753 115.700 -0.196 0.000 2.536 131 S HA 0.948 5.415 4.470 -0.006 0.000 0.271 131 S C -0.546 174.260 174.600 0.344 0.000 1.134 131 S CA -0.174 58.111 58.200 0.142 0.000 0.897 131 S CB 1.392 64.677 63.200 0.141 0.000 1.094 131 S HN 2.139 nan 8.310 nan 0.000 0.473 132 A N 1.611 124.552 122.820 0.202 0.000 2.498 132 A HA 0.968 5.284 4.320 -0.006 0.000 0.298 132 A C -0.048 177.508 177.584 -0.046 0.000 1.075 132 A CA -0.691 51.291 52.037 -0.093 0.000 0.714 132 A CB 1.518 20.126 19.000 -0.654 0.000 1.299 132 A HN 1.410 nan 8.150 nan 0.000 0.407 133 T N -1.365 113.157 114.554 -0.053 0.000 2.940 133 T HA 0.767 5.113 4.350 -0.006 0.000 0.288 133 T C -1.239 173.422 174.700 -0.066 0.000 1.045 133 T CA -0.603 61.476 62.100 -0.036 0.000 1.018 133 T CB 2.007 70.876 68.868 0.002 0.000 1.151 133 T HN 0.561 nan 8.240 nan 0.000 0.529 134 D N -0.447 119.922 120.400 -0.051 0.000 2.890 134 D HA 0.440 5.076 4.640 -0.006 0.000 0.233 134 D C 0.561 176.843 176.300 -0.031 0.000 1.306 134 D CA -0.635 53.335 54.000 -0.051 0.000 0.929 134 D CB 2.116 42.876 40.800 -0.067 0.000 1.512 134 D HN 0.692 nan 8.370 nan 0.000 0.568 135 A N 3.562 126.368 122.820 -0.023 0.000 2.209 135 A HA -0.003 4.314 4.320 -0.006 0.000 0.212 135 A C 0.789 178.364 177.584 -0.016 0.000 1.158 135 A CA 0.592 52.620 52.037 -0.015 0.000 0.742 135 A CB -0.009 18.986 19.000 -0.009 0.000 0.790 135 A HN 0.519 nan 8.150 nan 0.000 0.472 136 D N 0.128 120.517 120.400 -0.019 0.000 2.414 136 D HA 0.112 4.748 4.640 -0.006 0.000 0.251 136 D C -0.415 175.871 176.300 -0.023 0.000 1.252 136 D CA -0.175 53.815 54.000 -0.016 0.000 0.999 136 D CB 0.259 41.052 40.800 -0.012 0.000 1.093 136 D HN 0.083 nan 8.370 nan 0.000 0.515 137 D N 0.443 120.829 120.400 -0.024 0.000 2.398 137 D HA -0.032 4.604 4.640 -0.006 0.000 0.250 137 D C 0.472 176.737 176.300 -0.058 0.000 1.287 137 D CA -0.001 53.978 54.000 -0.035 0.000 0.992 137 D CB 0.104 40.886 40.800 -0.030 0.000 1.071 137 D HN 0.165 nan 8.370 nan 0.000 0.514 138 D N 2.179 122.544 120.400 -0.059 0.000 2.317 138 D HA -0.086 4.551 4.640 -0.006 0.000 0.211 138 D C 1.704 177.942 176.300 -0.102 0.000 0.966 138 D CA 0.413 54.365 54.000 -0.080 0.000 0.876 138 D CB 0.533 41.298 40.800 -0.058 0.000 0.927 138 D HN 0.230 nan 8.370 nan 0.000 0.519 139 V N 0.525 120.389 119.914 -0.082 0.000 2.407 139 V HA -0.060 4.056 4.120 -0.006 0.000 0.245 139 V C 1.777 177.807 176.094 -0.107 0.000 1.041 139 V CA 1.320 63.571 62.300 -0.083 0.000 1.040 139 V CB -0.261 31.529 31.823 -0.055 0.000 0.671 139 V HN 0.294 nan 8.190 nan 0.000 0.455 140 N N -0.351 118.287 118.700 -0.103 0.000 2.282 140 N HA 0.059 4.796 4.740 -0.006 0.000 0.185 140 N C 0.826 176.244 175.510 -0.154 0.000 1.099 140 N CA 0.877 53.863 53.050 -0.106 0.000 0.878 140 N CB 0.991 39.443 38.487 -0.058 0.000 0.993 140 N HN 0.661 nan 8.380 nan 0.000 0.481 141 T N -3.129 111.313 114.554 -0.186 0.000 2.742 141 T HA 0.400 4.746 4.350 -0.006 0.000 0.282 141 T C -0.059 174.429 174.700 -0.354 0.000 1.025 141 T CA -0.551 61.426 62.100 -0.204 0.000 1.020 141 T CB 0.836 69.680 68.868 -0.041 0.000 1.317 141 T HN -0.059 nan 8.240 nan 0.000 0.538 142 Y N 0.111 120.402 120.300 -0.015 0.000 2.467 142 Y HA 0.326 4.876 4.550 0.000 0.000 0.250 142 Y C 2.034 177.917 175.900 -0.028 0.000 1.155 142 Y CA -0.683 57.404 58.100 -0.022 0.000 1.249 142 Y CB -0.195 38.253 38.460 -0.020 0.000 1.146 142 Y HN 0.482 nan 8.280 nan 0.000 0.524 143 N N 0.838 119.582 118.700 0.074 0.000 2.430 143 N HA -0.106 4.630 4.740 -0.006 0.000 0.186 143 N C 1.352 176.864 175.510 0.003 0.000 1.032 143 N CA 1.180 54.252 53.050 0.037 0.000 0.893 143 N CB 0.032 38.531 38.487 0.021 0.000 0.957 143 N HN 0.373 nan 8.380 nan 0.000 0.442 144 A N -0.939 121.873 122.820 -0.013 0.000 2.571 144 A HA 0.568 4.884 4.320 -0.006 0.000 0.274 144 A C 0.453 178.010 177.584 -0.045 0.000 1.196 144 A CA -0.276 51.739 52.037 -0.037 0.000 0.957 144 A CB 0.231 19.206 19.000 -0.042 0.000 1.150 144 A HN 0.116 nan 8.150 nan 0.000 0.539 145 A N 1.091 123.903 122.820 -0.013 0.000 2.539 145 A HA 0.574 4.891 4.320 -0.006 0.000 0.306 145 A C 0.040 177.589 177.584 -0.058 0.000 1.392 145 A CA -0.083 51.950 52.037 -0.006 0.000 1.060 145 A CB -0.750 18.304 19.000 0.091 0.000 1.134 145 A HN 0.443 nan 8.150 nan 0.000 0.542 146 I N 1.873 122.364 120.570 -0.131 0.000 2.519 146 I HA 0.436 4.602 4.170 -0.006 0.000 0.287 146 I C 0.727 176.659 176.117 -0.309 0.000 1.047 146 I CA 0.096 61.233 61.300 -0.272 0.000 1.381 146 I CB 1.581 39.323 38.000 -0.430 0.000 1.417 146 I HN 0.624 nan 8.210 nan 0.000 0.540 147 A N 6.098 128.714 122.820 -0.340 0.000 2.356 147 A HA 0.695 5.012 4.320 -0.006 0.000 0.310 147 A C -1.394 176.021 177.584 -0.282 0.000 1.075 147 A CA -0.411 51.492 52.037 -0.224 0.000 0.746 147 A CB 0.663 19.612 19.000 -0.085 0.000 1.221 147 A HN 0.545 nan 8.150 nan 0.000 0.443 148 Y N 1.121 121.430 120.300 0.015 0.000 2.334 148 Y HA 0.617 5.163 4.550 -0.008 0.000 0.328 148 Y C 1.104 177.032 175.900 0.047 0.000 1.130 148 Y CA 0.211 58.339 58.100 0.047 0.000 1.163 148 Y CB 2.112 40.600 38.460 0.047 0.000 1.207 148 Y HN 0.761 nan 8.280 nan 0.000 0.471 149 T N 0.096 114.783 114.554 0.221 0.000 2.894 149 T HA 0.663 5.010 4.350 -0.006 0.000 0.309 149 T C -0.986 173.786 174.700 0.121 0.000 1.208 149 T CA -0.848 61.333 62.100 0.134 0.000 1.016 149 T CB 1.241 70.162 68.868 0.089 0.000 1.192 149 T HN 0.459 nan 8.240 nan 0.000 0.491 150 I N 2.706 123.325 120.570 0.082 0.000 2.315 150 I HA 0.262 4.428 4.170 -0.006 0.000 0.291 150 I C 1.065 177.216 176.117 0.058 0.000 1.006 150 I CA -0.734 60.603 61.300 0.062 0.000 1.265 150 I CB 1.764 39.797 38.000 0.055 0.000 1.387 150 I HN 0.551 nan 8.210 nan 0.000 0.475 151 V N 4.149 124.094 119.914 0.053 0.000 2.426 151 V HA -0.012 4.104 4.120 -0.006 0.000 0.242 151 V C 0.786 176.905 176.094 0.043 0.000 1.036 151 V CA 1.090 63.418 62.300 0.048 0.000 1.044 151 V CB -0.092 31.760 31.823 0.048 0.000 0.688 151 V HN 0.879 nan 8.190 nan 0.000 0.462 152 S N -1.159 114.566 115.700 0.042 0.000 2.625 152 S HA 0.623 5.089 4.470 -0.006 0.000 0.271 152 S C -1.140 173.496 174.600 0.061 0.000 1.161 152 S CA -0.692 57.536 58.200 0.047 0.000 0.820 152 S CB 2.671 65.895 63.200 0.039 0.000 1.137 152 S HN 0.292 nan 8.310 nan 0.000 0.470 153 Q N 0.216 120.062 119.800 0.077 0.000 2.305 153 Q HA 0.562 4.898 4.340 -0.006 0.000 0.271 153 Q C -2.401 173.669 176.000 0.118 0.000 1.046 153 Q CA -0.312 55.565 55.803 0.123 0.000 0.798 153 Q CB 2.084 30.912 28.738 0.149 0.000 1.286 153 Q HN 0.836 nan 8.270 nan 0.000 0.435 154 D N 4.815 125.297 120.400 0.137 0.000 2.855 154 D HA 0.444 5.080 4.640 -0.006 0.000 0.241 154 D C -2.554 173.771 176.300 0.042 0.000 1.277 154 D CA -1.532 52.512 54.000 0.073 0.000 0.918 154 D CB 2.092 42.914 40.800 0.037 0.000 1.462 154 D HN 0.226 nan 8.370 nan 0.000 0.559 155 P HA 0.183 nan 4.420 nan 0.000 0.276 155 P C -0.549 176.755 177.300 0.006 0.000 1.252 155 P CA -0.276 62.788 63.100 -0.060 0.000 0.802 155 P CB 0.825 32.428 31.700 -0.162 0.000 1.035 156 E N 0.552 120.734 120.200 -0.030 0.000 2.320 156 E HA 0.239 4.585 4.350 -0.006 0.000 0.234 156 E C -0.272 176.267 176.600 -0.101 0.000 1.290 156 E CA -0.035 56.358 56.400 -0.012 0.000 1.545 156 E CB -0.343 29.360 29.700 0.004 0.000 1.379 156 E HN 0.332 nan 8.360 nan 0.000 0.437 157 L N 0.546 121.617 121.223 -0.254 0.000 2.370 157 L HA 0.334 4.671 4.340 -0.006 0.000 0.266 157 L C -1.601 174.920 176.870 -0.583 0.000 1.002 157 L CA -2.261 52.262 54.840 -0.529 0.000 0.818 157 L CB 2.057 43.531 42.059 -0.974 0.000 1.325 157 L HN -0.126 nan 8.230 nan 0.000 0.418 158 P HA -0.126 nan 4.420 nan 0.000 0.223 158 P C -0.532 176.671 177.300 -0.162 0.000 1.144 158 P CA 1.434 64.387 63.100 -0.246 0.000 0.783 158 P CB -0.074 31.555 31.700 -0.118 0.000 0.771 159 H N -4.306 114.708 119.070 -0.093 0.000 2.950 159 H HA 0.521 5.073 4.556 -0.006 0.000 0.307 159 H C -0.568 174.719 175.328 -0.068 0.000 1.403 159 H CA -1.246 54.761 56.048 -0.069 0.000 1.145 159 H CB 0.095 29.825 29.762 -0.054 0.000 1.844 159 H HN -0.338 nan 8.280 nan 0.000 0.515 160 K N 0.476 120.966 120.400 0.149 0.000 2.149 160 K HA 0.199 4.516 4.320 -0.006 0.000 0.245 160 K C -0.156 176.518 176.600 0.124 0.000 1.024 160 K CA -0.163 56.177 56.287 0.089 0.000 0.899 160 K CB 0.077 32.614 32.500 0.061 0.000 1.038 160 K HN 0.758 nan 8.250 nan 0.000 0.496 161 N N 0.581 119.314 118.700 0.055 0.000 2.738 161 N HA -0.182 4.555 4.740 -0.006 0.000 0.249 161 N C 0.090 175.574 175.510 -0.044 0.000 1.047 161 N CA 0.580 53.647 53.050 0.028 0.000 0.707 161 N CB -0.825 37.678 38.487 0.027 0.000 0.937 161 N HN 0.543 nan 8.380 nan 0.000 0.545 162 M N -1.252 118.217 119.600 -0.219 0.000 2.349 162 M HA 0.110 4.586 4.480 -0.006 0.000 0.266 162 M C 0.527 176.324 176.300 -0.838 0.000 1.076 162 M CA 1.330 56.255 55.300 -0.625 0.000 1.126 162 M CB -0.371 31.571 32.600 -1.096 0.000 1.392 162 M HN 0.181 nan 8.290 nan 0.000 0.440 163 F N -1.784 118.088 119.950 -0.129 0.000 2.679 163 F HA 0.593 5.117 4.527 -0.006 0.000 0.341 163 F C 0.426 176.192 175.800 -0.056 0.000 1.095 163 F CA -0.903 57.037 58.000 -0.099 0.000 1.004 163 F CB 1.329 40.255 39.000 -0.124 0.000 1.388 163 F HN -0.311 nan 8.300 nan 0.000 0.505 164 T N -0.299 114.361 114.554 0.176 0.000 2.792 164 T HA 0.643 4.990 4.350 -0.006 0.000 0.303 164 T C -2.217 172.520 174.700 0.061 0.000 1.310 164 T CA -0.589 61.565 62.100 0.089 0.000 1.007 164 T CB 1.708 70.607 68.868 0.052 0.000 1.335 164 T HN 0.618 nan 8.240 nan 0.000 0.504 165 V N 3.216 123.155 119.914 0.043 0.000 2.709 165 V HA 0.594 4.710 4.120 -0.006 0.000 0.308 165 V C -0.496 175.620 176.094 0.037 0.000 1.062 165 V CA -0.979 61.332 62.300 0.019 0.000 0.901 165 V CB 1.915 33.748 31.823 0.017 0.000 1.003 165 V HN 0.943 nan 8.190 nan 0.000 0.425 166 N N 5.346 124.056 118.700 0.017 0.000 2.431 166 N HA 0.115 4.851 4.740 -0.006 0.000 0.265 166 N C 1.272 176.842 175.510 0.100 0.000 1.184 166 N CA 0.006 53.080 53.050 0.040 0.000 0.943 166 N CB 1.047 39.544 38.487 0.017 0.000 1.080 166 N HN 0.838 nan 8.380 nan 0.000 0.477 167 R N 2.548 123.118 120.500 0.116 0.000 2.293 167 R HA -0.059 4.277 4.340 -0.006 0.000 0.219 167 R C -0.160 176.263 176.300 0.205 0.000 1.091 167 R CA 0.958 57.158 56.100 0.166 0.000 1.004 167 R CB 0.157 30.512 30.300 0.091 0.000 0.865 167 R HN 0.407 nan 8.270 nan 0.000 0.469 168 D N 0.640 121.139 120.400 0.165 0.000 2.369 168 D HA -0.064 4.573 4.640 -0.006 0.000 0.231 168 D C 1.931 178.356 176.300 0.210 0.000 0.967 168 D CA 1.964 56.057 54.000 0.155 0.000 0.905 168 D CB -0.036 40.814 40.800 0.084 0.000 1.044 168 D HN 0.370 nan 8.370 nan 0.000 0.487 169 T N -2.716 111.910 114.554 0.119 0.000 3.054 169 T HA 0.269 4.615 4.350 -0.006 0.000 0.259 169 T C 1.728 176.339 174.700 -0.148 0.000 1.092 169 T CA 1.123 63.241 62.100 0.031 0.000 1.121 169 T CB 0.433 69.297 68.868 -0.005 0.000 0.912 169 T HN 0.205 nan 8.240 nan 0.000 0.489 170 G N 0.780 109.407 108.800 -0.288 0.000 2.179 170 G HA2 -0.229 3.728 3.960 -0.006 0.000 0.260 170 G HA3 -0.229 3.728 3.960 -0.006 0.000 0.260 170 G C 0.086 174.749 174.900 -0.395 0.000 0.977 170 G CA 0.023 44.665 45.100 -0.763 0.000 0.641 170 G HN 0.734 nan 8.290 nan 0.000 0.533 171 V N 1.962 121.752 119.914 -0.206 0.000 2.508 171 V HA 0.400 4.517 4.120 -0.006 0.000 0.281 171 V C 1.072 177.103 176.094 -0.104 0.000 1.041 171 V CA -0.043 62.175 62.300 -0.137 0.000 1.016 171 V CB 1.208 32.987 31.823 -0.074 0.000 0.984 171 V HN 0.317 nan 8.190 nan 0.000 0.478 172 I N 4.470 124.974 120.570 -0.111 0.000 2.365 172 I HA 0.408 4.575 4.170 -0.006 0.000 0.291 172 I C 0.388 176.497 176.117 -0.013 0.000 1.004 172 I CA 0.382 61.638 61.300 -0.074 0.000 1.311 172 I CB 1.505 39.416 38.000 -0.148 0.000 1.401 172 I HN 0.603 nan 8.210 nan 0.000 0.491 173 S N 3.998 119.732 115.700 0.055 0.000 2.632 173 S HA 0.452 4.918 4.470 -0.006 0.000 0.289 173 S C -0.562 174.148 174.600 0.184 0.000 1.115 173 S CA -0.685 57.570 58.200 0.092 0.000 0.889 173 S CB 2.279 65.506 63.200 0.046 0.000 1.116 173 S HN 0.260 nan 8.310 nan 0.000 0.486 174 V N 3.019 123.022 119.914 0.148 0.000 2.479 174 V HA 0.070 4.186 4.120 -0.006 0.000 0.281 174 V C 0.947 177.023 176.094 -0.029 0.000 1.031 174 V CA 0.149 62.478 62.300 0.048 0.000 1.038 174 V CB 0.548 32.374 31.823 0.005 0.000 0.981 174 V HN 0.783 nan 8.190 nan 0.000 0.478 175 L N 5.378 126.541 121.223 -0.100 0.000 2.221 175 L HA 0.219 4.556 4.340 -0.006 0.000 0.202 175 L C 1.222 178.050 176.870 -0.070 0.000 1.074 175 L CA 1.673 56.475 54.840 -0.063 0.000 0.795 175 L CB 0.167 42.197 42.059 -0.049 0.000 0.960 175 L HN 0.900 nan 8.230 nan 0.000 0.458 176 T N -3.333 111.155 114.554 -0.111 0.000 2.864 176 T HA 0.618 4.964 4.350 -0.006 0.000 0.289 176 T C -0.021 174.633 174.700 -0.075 0.000 1.082 176 T CA -0.157 61.915 62.100 -0.047 0.000 1.009 176 T CB 1.169 70.076 68.868 0.066 0.000 1.234 176 T HN 0.273 nan 8.240 nan 0.000 0.526 177 S N -1.093 114.596 115.700 -0.017 0.000 2.707 177 S HA 0.715 5.181 4.470 -0.006 0.000 0.276 177 S C 1.187 175.774 174.600 -0.022 0.000 1.179 177 S CA -0.058 58.127 58.200 -0.025 0.000 0.992 177 S CB 0.542 63.743 63.200 0.002 0.000 1.030 177 S HN 2.382 nan 8.310 nan 0.000 0.554 178 G N -0.731 108.055 108.800 -0.024 0.000 2.205 178 G HA2 -0.145 3.812 3.960 -0.006 0.000 0.180 178 G HA3 -0.145 3.812 3.960 -0.006 0.000 0.180 178 G C -0.140 174.757 174.900 -0.005 0.000 1.004 178 G CA -0.345 44.744 45.100 -0.017 0.000 0.670 178 G HN 0.703 nan 8.290 nan 0.000 0.496 179 L N 1.339 122.553 121.223 -0.014 0.000 2.499 179 L HA 0.406 4.742 4.340 -0.006 0.000 0.273 179 L C 0.006 176.942 176.870 0.111 0.000 1.195 179 L CA 0.402 55.285 54.840 0.072 0.000 0.882 179 L CB 0.691 42.787 42.059 0.060 0.000 1.133 179 L HN 0.185 nan 8.230 nan 0.000 0.483 180 D N 2.771 123.276 120.400 0.175 0.000 2.364 180 D HA 0.119 4.755 4.640 -0.006 0.000 0.251 180 D C 0.862 177.188 176.300 0.043 0.000 1.282 180 D CA -0.513 53.537 54.000 0.084 0.000 0.927 180 D CB 0.728 41.558 40.800 0.050 0.000 1.267 180 D HN 0.409 nan 8.370 nan 0.000 0.531 181 R N 2.201 122.730 120.500 0.048 0.000 2.133 181 R HA -0.177 4.160 4.340 -0.006 0.000 0.247 181 R C 0.964 177.239 176.300 -0.042 0.000 1.151 181 R CA 1.517 57.632 56.100 0.026 0.000 0.971 181 R CB 0.225 30.543 30.300 0.030 0.000 0.866 181 R HN 0.366 nan 8.270 nan 0.000 0.447 182 E N -0.183 119.975 120.200 -0.071 0.000 2.106 182 E HA -0.106 4.240 4.350 -0.006 0.000 0.192 182 E C 1.880 178.363 176.600 -0.196 0.000 0.984 182 E CA 1.496 57.833 56.400 -0.106 0.000 0.806 182 E CB 0.062 29.709 29.700 -0.089 0.000 0.750 182 E HN 0.379 nan 8.360 nan 0.000 0.458 183 S N -0.562 114.931 115.700 -0.344 0.000 2.502 183 S HA 0.050 4.516 4.470 -0.006 0.000 0.228 183 S C -0.008 174.090 174.600 -0.838 0.000 1.061 183 S CA 0.130 57.921 58.200 -0.681 0.000 0.935 183 S CB 0.203 62.776 63.200 -1.045 0.000 0.809 183 S HN 0.153 nan 8.310 nan 0.000 0.510 184 Y N 0.888 121.147 120.300 -0.068 0.000 2.681 184 Y HA 0.430 4.977 4.550 -0.006 0.000 0.347 184 Y C -2.505 173.299 175.900 -0.160 0.000 1.029 184 Y CA -2.901 55.094 58.100 -0.174 0.000 1.279 184 Y CB 0.404 38.715 38.460 -0.248 0.000 1.096 184 Y HN 0.048 nan 8.280 nan 0.000 0.580 185 P HA -0.097 nan 4.420 nan 0.000 0.216 185 P C 0.421 177.723 177.300 0.004 0.000 1.153 185 P CA 1.653 64.744 63.100 -0.015 0.000 0.848 185 P CB 0.399 32.082 31.700 -0.029 0.000 0.787 186 T N -4.609 109.896 114.554 -0.080 0.000 2.896 186 T HA 0.572 4.918 4.350 -0.006 0.000 0.297 186 T C -1.516 173.068 174.700 -0.192 0.000 1.108 186 T CA -0.796 61.285 62.100 -0.031 0.000 1.004 186 T CB 1.291 70.155 68.868 -0.006 0.000 1.159 186 T HN -0.205 nan 8.240 nan 0.000 0.499 187 Y N -0.026 120.309 120.300 0.058 0.000 2.391 187 Y HA 0.561 5.108 4.550 -0.006 0.000 0.341 187 Y C 0.267 176.162 175.900 -0.009 0.000 0.965 187 Y CA -0.798 57.336 58.100 0.056 0.000 1.067 187 Y CB 2.723 41.270 38.460 0.146 0.000 1.199 187 Y HN 0.744 nan 8.280 nan 0.000 0.450 188 T N 5.448 120.080 114.554 0.130 0.000 2.770 188 T HA 0.516 4.862 4.350 -0.006 0.000 0.297 188 T C -0.430 174.306 174.700 0.060 0.000 0.997 188 T CA -0.558 61.577 62.100 0.058 0.000 0.949 188 T CB -0.050 68.835 68.868 0.029 0.000 0.941 188 T HN 0.334 nan 8.240 nan 0.000 0.457 189 L N 3.352 124.583 121.223 0.014 0.000 2.295 189 L HA 0.576 4.912 4.340 -0.006 0.000 0.285 189 L C -0.140 176.715 176.870 -0.026 0.000 1.035 189 L CA -1.191 53.649 54.840 -0.000 0.000 0.806 189 L CB 1.550 43.577 42.059 -0.054 0.000 1.214 189 L HN 0.288 nan 8.230 nan 0.000 0.426 190 V N 4.222 124.132 119.914 -0.008 0.000 2.364 190 V HA 0.243 4.360 4.120 -0.006 0.000 0.272 190 V C 0.241 176.320 176.094 -0.025 0.000 1.036 190 V CA -0.563 61.724 62.300 -0.022 0.000 0.880 190 V CB 1.577 33.403 31.823 0.006 0.000 0.991 190 V HN 0.539 nan 8.190 nan 0.000 0.460 191 V N 3.154 123.015 119.914 -0.088 0.000 2.630 191 V HA 0.720 4.836 4.120 -0.006 0.000 0.305 191 V C -0.465 175.682 176.094 0.088 0.000 1.046 191 V CA -0.644 61.630 62.300 -0.044 0.000 0.934 191 V CB 1.643 33.365 31.823 -0.168 0.000 1.003 191 V HN 0.890 nan 8.190 nan 0.000 0.451 192 Q N 2.095 122.062 119.800 0.278 0.000 2.375 192 Q HA 0.797 5.133 4.340 -0.006 0.000 0.271 192 Q C -1.072 175.168 176.000 0.401 0.000 1.074 192 Q CA -0.808 55.214 55.803 0.364 0.000 0.808 192 Q CB 2.265 31.110 28.738 0.178 0.000 1.327 192 Q HN 1.270 nan 8.270 nan 0.000 0.441 193 A N 1.902 124.851 122.820 0.215 0.000 2.343 193 A HA 0.872 5.188 4.320 -0.006 0.000 0.308 193 A C -1.433 176.046 177.584 -0.175 0.000 1.092 193 A CA -0.210 51.699 52.037 -0.214 0.000 0.751 193 A CB 1.506 20.068 19.000 -0.729 0.000 1.203 193 A HN 0.711 nan 8.150 nan 0.000 0.452 194 A N 2.958 125.666 122.820 -0.186 0.000 2.393 194 A HA 0.709 5.025 4.320 -0.006 0.000 0.306 194 A C -0.351 177.154 177.584 -0.131 0.000 1.050 194 A CA -0.495 51.473 52.037 -0.115 0.000 0.724 194 A CB 0.829 19.796 19.000 -0.054 0.000 1.248 194 A HN 0.956 nan 8.150 nan 0.000 0.424 195 D N 0.919 121.261 120.400 -0.096 0.000 2.376 195 D HA 0.365 5.001 4.640 -0.006 0.000 0.268 195 D C 0.627 176.906 176.300 -0.034 0.000 1.252 195 D CA -0.441 53.516 54.000 -0.072 0.000 1.041 195 D CB -0.006 40.762 40.800 -0.052 0.000 1.109 195 D HN 0.685 nan 8.370 nan 0.000 0.552 196 L N -1.310 119.916 121.223 0.005 0.000 3.678 196 L HA -0.300 4.037 4.340 -0.006 0.000 0.425 196 L C -0.130 176.735 176.870 -0.009 0.000 1.240 196 L CA 0.672 55.524 54.840 0.020 0.000 0.876 196 L CB -1.908 40.150 42.059 -0.001 0.000 1.766 196 L HN 0.629 nan 8.230 nan 0.000 0.917 197 Q N -1.788 118.013 119.800 0.001 0.000 2.475 197 Q HA -0.305 4.032 4.340 -0.006 0.000 0.280 197 Q C 1.257 177.236 176.000 -0.036 0.000 1.234 197 Q CA 1.074 56.868 55.803 -0.015 0.000 0.873 197 Q CB -1.537 27.193 28.738 -0.012 0.000 1.256 197 Q HN 1.027 nan 8.270 nan 0.000 0.475 198 G N -0.852 107.917 108.800 -0.051 0.000 2.175 198 G HA2 -0.264 3.692 3.960 -0.006 0.000 0.244 198 G HA3 -0.264 3.692 3.960 -0.006 0.000 0.244 198 G C 0.344 175.226 174.900 -0.031 0.000 0.982 198 G CA 0.266 45.338 45.100 -0.047 0.000 0.641 198 G HN 0.337 nan 8.290 nan 0.000 0.527 199 E N 0.550 120.732 120.200 -0.030 0.000 2.501 199 E HA 0.332 4.679 4.350 -0.006 0.000 0.201 199 E C 1.468 178.056 176.600 -0.019 0.000 1.016 199 E CA 0.669 57.054 56.400 -0.024 0.000 0.920 199 E CB 0.773 30.455 29.700 -0.031 0.000 1.023 199 E HN 0.599 nan 8.360 nan 0.000 0.474 200 G N 0.490 109.278 108.800 -0.021 0.000 3.194 200 G HA2 0.486 4.443 3.960 -0.006 0.000 0.160 200 G HA3 0.486 4.443 3.960 -0.006 0.000 0.160 200 G C -0.078 174.814 174.900 -0.014 0.000 1.267 200 G CA -0.694 44.398 45.100 -0.015 0.000 0.962 200 G HN 0.024 nan 8.290 nan 0.000 0.612 201 L N 1.097 122.311 121.223 -0.014 0.000 2.467 201 L HA 0.444 4.780 4.340 -0.006 0.000 0.270 201 L C 0.629 177.487 176.870 -0.020 0.000 1.205 201 L CA -0.152 54.681 54.840 -0.011 0.000 0.828 201 L CB 1.090 43.143 42.059 -0.009 0.000 1.101 201 L HN 0.623 nan 8.230 nan 0.000 0.479 202 S N 0.161 115.859 115.700 -0.004 0.000 2.651 202 S HA 0.769 5.236 4.470 -0.006 0.000 0.279 202 S C -0.667 173.955 174.600 0.037 0.000 1.148 202 S CA -0.728 57.474 58.200 0.003 0.000 0.837 202 S CB 2.375 65.587 63.200 0.020 0.000 1.138 202 S HN 0.652 nan 8.310 nan 0.000 0.478 203 T N 0.325 114.925 114.554 0.078 0.000 2.816 203 T HA 0.823 5.170 4.350 -0.006 0.000 0.299 203 T C -1.257 173.631 174.700 0.313 0.000 1.230 203 T CA -0.044 62.151 62.100 0.157 0.000 1.007 203 T CB 1.524 70.483 68.868 0.151 0.000 1.289 203 T HN 1.387 nan 8.240 nan 0.000 0.508 204 T N -0.162 114.581 114.554 0.314 0.000 2.906 204 T HA 0.935 5.281 4.350 -0.006 0.000 0.295 204 T C -0.505 174.267 174.700 0.120 0.000 1.075 204 T CA -0.402 61.855 62.100 0.262 0.000 1.005 204 T CB 1.577 70.515 68.868 0.117 0.000 1.136 204 T HN 1.160 nan 8.240 nan 0.000 0.498 205 A N 1.098 123.784 122.820 -0.222 0.000 2.533 205 A HA 0.870 5.187 4.320 -0.006 0.000 0.293 205 A C -1.406 176.049 177.584 -0.214 0.000 1.228 205 A CA -1.138 50.733 52.037 -0.277 0.000 0.689 205 A CB 1.329 19.976 19.000 -0.589 0.000 1.303 205 A HN 0.854 nan 8.150 nan 0.000 0.444 206 K N -0.485 119.854 120.400 -0.102 0.000 2.259 206 K HA 0.735 5.051 4.320 -0.006 0.000 0.249 206 K C -0.912 175.693 176.600 0.007 0.000 0.942 206 K CA -0.493 55.762 56.287 -0.053 0.000 0.816 206 K CB 2.429 34.913 32.500 -0.026 0.000 1.155 206 K HN 0.928 nan 8.250 nan 0.000 0.428 207 A N 1.947 124.750 122.820 -0.029 0.000 2.357 207 A HA 0.465 4.781 4.320 -0.006 0.000 0.295 207 A C -0.992 176.566 177.584 -0.044 0.000 1.121 207 A CA -0.673 51.349 52.037 -0.025 0.000 0.742 207 A CB 0.853 19.777 19.000 -0.126 0.000 1.181 207 A HN 0.380 nan 8.150 nan 0.000 0.454 208 V N 4.307 124.211 119.914 -0.017 0.000 2.350 208 V HA 0.380 4.496 4.120 -0.006 0.000 0.276 208 V C -0.195 175.881 176.094 -0.029 0.000 1.028 208 V CA -0.094 62.198 62.300 -0.014 0.000 0.860 208 V CB 0.867 32.690 31.823 -0.000 0.000 0.990 208 V HN 0.727 nan 8.190 nan 0.000 0.453 209 I N 3.936 124.485 120.570 -0.034 0.000 2.339 209 I HA 0.371 4.538 4.170 -0.006 0.000 0.290 209 I C 0.328 176.491 176.117 0.077 0.000 0.994 209 I CA -0.093 61.180 61.300 -0.044 0.000 1.191 209 I CB 1.870 39.718 38.000 -0.253 0.000 1.343 209 I HN 0.482 nan 8.210 nan 0.000 0.458 210 T N 5.734 120.325 114.554 0.061 0.000 2.799 210 T HA 0.343 4.689 4.350 -0.006 0.000 0.286 210 T C -0.016 174.752 174.700 0.113 0.000 0.973 210 T CA -0.424 61.725 62.100 0.082 0.000 1.035 210 T CB 1.502 70.396 68.868 0.044 0.000 0.932 210 T HN 0.181 nan 8.240 nan 0.000 0.469 211 V N 5.849 125.851 119.914 0.146 0.000 2.385 211 V HA 0.298 4.414 4.120 -0.006 0.000 0.269 211 V C 0.485 176.634 176.094 0.091 0.000 1.043 211 V CA -0.688 61.705 62.300 0.154 0.000 0.906 211 V CB 0.477 32.426 31.823 0.210 0.000 0.995 211 V HN 0.672 nan 8.190 nan 0.000 0.467 212 K N 2.434 122.878 120.400 0.075 0.000 2.109 212 K HA 0.438 4.754 4.320 -0.006 0.000 0.243 212 K C -0.173 176.453 176.600 0.044 0.000 1.006 212 K CA -0.811 55.506 56.287 0.049 0.000 0.917 212 K CB 1.100 33.624 32.500 0.040 0.000 1.081 212 K HN 0.517 nan 8.250 nan 0.000 0.468 213 D N 0.000 120.418 120.400 0.031 0.000 6.856 213 D HA 0.000 4.636 4.640 -0.006 0.000 0.175 213 D CA 0.000 54.015 54.000 0.025 0.000 0.868 213 D CB 0.000 40.810 40.800 0.016 0.000 0.688 213 D HN 0.000 nan 8.370 nan 0.000 0.683